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 1xct_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 2 I N 2.700 123.296 120.570 0.044 0.000 2.587 2 I HA 0.091 4.261 4.170 0.000 0.000 0.284 2 I C -0.031 176.118 176.117 0.052 0.000 1.134 2 I CA 0.569 61.906 61.300 0.060 0.000 1.410 2 I CB 0.059 38.045 38.000 -0.022 0.000 1.392 2 I HN 0.644 nan 8.210 nan 0.000 0.545 3 Q N 6.322 126.176 119.800 0.090 0.000 2.472 3 Q HA 0.571 4.911 4.340 0.000 0.000 0.281 3 Q C -2.070 173.983 176.000 0.089 0.000 0.997 3 Q CA -1.136 54.710 55.803 0.072 0.000 0.828 3 Q CB 2.245 31.015 28.738 0.054 0.000 1.443 3 Q HN 0.304 nan 8.270 nan 0.000 0.390 4 L N 1.899 123.165 121.223 0.073 0.000 2.349 4 L HA 0.564 4.904 4.340 0.000 0.000 0.278 4 L C -0.798 176.097 176.870 0.041 0.000 0.996 4 L CA -0.861 54.016 54.840 0.061 0.000 0.825 4 L CB 1.687 43.780 42.059 0.056 0.000 1.243 4 L HN 0.619 nan 8.230 nan 0.000 0.412 5 V N 4.135 124.057 119.914 0.014 0.000 2.334 5 V HA 0.402 4.522 4.120 0.000 0.000 0.281 5 V C 0.349 176.441 176.094 -0.004 0.000 1.016 5 V CA -0.712 61.591 62.300 0.006 0.000 0.832 5 V CB 1.459 33.280 31.823 -0.004 0.000 0.999 5 V HN 0.755 nan 8.190 nan 0.000 0.439 6 Q N 1.879 121.686 119.800 0.011 0.000 2.237 6 Q HA 0.484 4.824 4.340 0.000 0.000 0.219 6 Q C 0.677 176.684 176.000 0.011 0.000 0.999 6 Q CA -0.507 55.307 55.803 0.019 0.000 0.959 6 Q CB 1.128 29.889 28.738 0.038 0.000 1.173 6 Q HN 0.866 nan 8.270 nan 0.000 0.527 7 S N -0.649 115.065 115.700 0.024 0.000 2.633 7 S HA 0.432 4.902 4.470 0.000 0.000 0.257 7 S C 0.451 175.054 174.600 0.005 0.000 1.265 7 S CA -0.589 57.622 58.200 0.019 0.000 0.980 7 S CB 0.229 63.451 63.200 0.036 0.000 1.017 7 S HN 0.696 nan 8.310 nan 0.000 0.577 8 G N -0.265 108.533 108.800 -0.002 0.000 2.543 8 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 8 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 8 G C -2.958 171.933 174.900 -0.015 0.000 1.310 8 G CA -1.807 43.285 45.100 -0.014 0.000 1.025 8 G HN 0.545 nan 8.290 nan 0.000 0.502 9 P HA 0.209 nan 4.420 nan 0.000 0.269 9 P C -0.626 176.662 177.300 -0.020 0.000 1.209 9 P CA 0.162 63.249 63.100 -0.023 0.000 0.776 9 P CB 0.848 32.526 31.700 -0.036 0.000 0.876 10 E N 1.743 121.938 120.200 -0.008 0.000 2.266 10 E HA 0.448 4.798 4.350 0.000 0.000 0.268 10 E C -1.040 175.561 176.600 0.002 0.000 0.879 10 E CA -0.706 55.690 56.400 -0.007 0.000 0.762 10 E CB 2.357 32.053 29.700 -0.007 0.000 1.199 10 E HN 0.356 nan 8.360 nan 0.000 0.422 11 L N 2.900 124.128 121.223 0.007 0.000 2.377 11 L HA 0.399 4.739 4.340 0.000 0.000 0.270 11 L C -1.258 175.643 176.870 0.052 0.000 0.991 11 L CA -0.565 54.296 54.840 0.035 0.000 0.851 11 L CB 0.746 42.828 42.059 0.039 0.000 1.218 11 L HN 0.259 nan 8.230 nan 0.000 0.420 12 K N 3.856 124.290 120.400 0.056 0.000 2.340 12 K HA 0.556 4.876 4.320 0.000 0.000 0.244 12 K C -0.768 175.871 176.600 0.064 0.000 0.973 12 K CA -0.817 55.497 56.287 0.043 0.000 0.828 12 K CB 2.642 35.149 32.500 0.011 0.000 1.226 12 K HN 0.505 nan 8.250 nan 0.000 0.437 13 K N 1.376 121.806 120.400 0.049 0.000 2.090 13 K HA 0.344 4.664 4.320 0.000 0.000 0.250 13 K C -2.350 174.271 176.600 0.034 0.000 1.004 13 K CA -1.779 54.539 56.287 0.051 0.000 0.919 13 K CB 0.214 32.736 32.500 0.037 0.000 1.045 13 K HN 0.201 nan 8.250 nan 0.000 0.471 14 P HA -0.067 nan 4.420 nan 0.000 0.265 14 P C 0.420 177.725 177.300 0.008 0.000 1.193 14 P CA 1.003 64.118 63.100 0.025 0.000 0.765 14 P CB 0.516 32.231 31.700 0.027 0.000 0.823 15 G N 1.687 110.485 108.800 -0.003 0.000 2.268 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.240 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.240 15 G C 0.109 174.992 174.900 -0.028 0.000 1.010 15 G CA -0.264 44.827 45.100 -0.016 0.000 0.618 15 G HN 0.555 nan 8.290 nan 0.000 0.516 16 E N 1.083 121.269 120.200 -0.023 0.000 2.390 16 E HA 0.471 4.821 4.350 0.000 0.000 0.261 16 E C 0.117 176.683 176.600 -0.057 0.000 1.076 16 E CA 0.286 56.667 56.400 -0.032 0.000 0.905 16 E CB 0.667 30.357 29.700 -0.017 0.000 0.984 16 E HN 0.180 nan 8.360 nan 0.000 0.427 17 T N 1.049 115.563 114.554 -0.067 0.000 2.934 17 T HA 0.443 4.793 4.350 0.000 0.000 0.283 17 T C -0.778 173.865 174.700 -0.095 0.000 1.005 17 T CA -0.589 61.453 62.100 -0.097 0.000 1.041 17 T CB 1.426 70.238 68.868 -0.094 0.000 1.042 17 T HN 0.204 nan 8.240 nan 0.000 0.505 18 V N 1.694 121.532 119.914 -0.126 0.000 3.048 18 V HA 0.703 4.823 4.120 0.000 0.000 0.303 18 V C -1.729 174.283 176.094 -0.137 0.000 1.214 18 V CA -0.839 61.392 62.300 -0.116 0.000 0.984 18 V CB 2.197 33.952 31.823 -0.114 0.000 1.054 18 V HN 0.811 nan 8.190 nan 0.000 0.430 19 K N 5.694 126.035 120.400 -0.097 0.000 2.579 19 K HA 0.586 4.906 4.320 0.000 0.000 0.250 19 K C -1.094 175.501 176.600 -0.009 0.000 0.952 19 K CA -0.612 55.631 56.287 -0.073 0.000 0.857 19 K CB 1.589 34.048 32.500 -0.069 0.000 1.123 19 K HN 0.779 nan 8.250 nan 0.000 0.433 20 I N 1.010 121.567 120.570 -0.022 0.000 2.676 20 I HA 0.543 4.713 4.170 0.000 0.000 0.309 20 I C -0.407 175.797 176.117 0.146 0.000 0.990 20 I CA 0.044 61.364 61.300 0.032 0.000 1.168 20 I CB 1.966 39.950 38.000 -0.028 0.000 1.343 20 I HN 0.556 nan 8.210 nan 0.000 0.482 21 S N 3.963 119.744 115.700 0.134 0.000 2.677 21 S HA 0.736 5.206 4.470 0.000 0.000 0.304 21 S C -0.833 173.784 174.600 0.028 0.000 1.108 21 S CA -0.749 57.471 58.200 0.032 0.000 0.944 21 S CB 1.433 64.602 63.200 -0.052 0.000 1.127 21 S HN 1.095 nan 8.310 nan 0.000 0.511 22 c N 1.919 120.476 118.600 -0.073 0.000 2.789 22 c HA 0.581 5.151 4.570 0.000 0.000 0.324 22 c C -0.444 173.553 174.090 -0.156 0.000 1.042 22 c CA -0.570 55.735 56.329 -0.040 0.000 1.396 22 c CB -0.517 42.000 42.510 0.012 0.000 1.870 22 c HN 1.050 nan 8.230 nan 0.000 0.470 23 K N 4.227 124.545 120.400 -0.138 0.000 2.297 23 K HA 0.626 4.946 4.320 0.000 0.000 0.286 23 K C 0.064 176.590 176.600 -0.123 0.000 1.053 23 K CA 0.002 56.178 56.287 -0.184 0.000 0.940 23 K CB 0.888 33.311 32.500 -0.129 0.000 1.019 23 K HN 0.818 nan 8.250 nan 0.000 0.475 24 A N 3.593 126.295 122.820 -0.197 0.000 2.269 24 A HA 0.397 4.717 4.320 0.000 0.000 0.302 24 A C -0.906 176.632 177.584 -0.077 0.000 1.266 24 A CA -0.485 51.528 52.037 -0.039 0.000 0.894 24 A CB 0.605 19.631 19.000 0.044 0.000 1.147 24 A HN 0.678 nan 8.150 nan 0.000 0.537 25 S N 0.666 116.387 115.700 0.035 0.000 2.548 25 S HA 0.783 5.253 4.470 0.000 0.000 0.286 25 S C 0.827 175.499 174.600 0.119 0.000 1.098 25 S CA 0.045 58.258 58.200 0.023 0.000 0.930 25 S CB 1.799 65.007 63.200 0.013 0.000 1.070 25 S HN 2.129 nan 8.310 nan 0.000 0.480 26 G N 0.699 109.556 108.800 0.095 0.000 2.213 26 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 26 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 26 G C -0.306 174.735 174.900 0.236 0.000 0.992 26 G CA 0.598 45.786 45.100 0.147 0.000 0.632 26 G HN 1.243 nan 8.290 nan 0.000 0.511 27 Y N -0.967 119.367 120.300 0.057 0.000 2.967 27 Y HA 0.725 5.275 4.550 0.000 0.000 0.311 27 Y C -0.094 175.897 175.900 0.152 0.000 1.555 27 Y CA -0.664 57.496 58.100 0.100 0.000 1.084 27 Y CB 0.212 38.725 38.460 0.089 0.000 1.508 27 Y HN 0.340 nan 8.280 nan 0.000 0.457 28 T N 1.243 115.848 114.554 0.086 0.000 2.811 28 T HA 0.159 4.509 4.350 0.000 0.000 0.309 28 T C 0.209 174.800 174.700 -0.182 0.000 1.005 28 T CA -0.356 61.719 62.100 -0.041 0.000 0.955 28 T CB -0.031 68.896 68.868 0.099 0.000 0.970 28 T HN 0.618 nan 8.240 nan 0.000 0.496 29 F N 3.578 123.187 119.950 -0.568 0.000 2.380 29 F HA -0.153 4.374 4.527 0.000 0.000 0.299 29 F C 1.936 177.735 175.800 -0.000 0.000 1.064 29 F CA 1.372 59.147 58.000 -0.375 0.000 1.432 29 F CB -0.369 38.475 39.000 -0.259 0.000 1.089 29 F HN 0.639 nan 8.300 nan 0.000 0.562 30 T N -4.728 109.791 114.554 -0.058 0.000 3.092 30 T HA 0.134 4.484 4.350 0.000 0.000 0.258 30 T C 1.102 175.738 174.700 -0.107 0.000 1.031 30 T CA 0.124 62.156 62.100 -0.114 0.000 0.925 30 T CB -0.102 68.748 68.868 -0.031 0.000 1.036 30 T HN 0.182 nan 8.240 nan 0.000 0.544 31 D N 0.234 120.571 120.400 -0.104 0.000 2.392 31 D HA 0.260 4.900 4.640 0.000 0.000 0.206 31 D C -0.433 175.396 176.300 -0.785 0.000 1.046 31 D CA 0.284 54.008 54.000 -0.460 0.000 0.865 31 D CB 0.483 40.887 40.800 -0.660 0.000 0.969 31 D HN 0.418 nan 8.370 nan 0.000 0.509 32 F N 0.729 120.722 119.950 0.072 0.000 2.563 32 F HA 0.255 4.782 4.527 0.000 0.000 0.316 32 F C 0.519 176.361 175.800 0.071 0.000 1.076 32 F CA -1.356 56.666 58.000 0.037 0.000 0.921 32 F CB 1.371 40.342 39.000 -0.049 0.000 1.209 32 F HN -0.356 nan 8.300 nan 0.000 0.462 33 S N 1.899 117.810 115.700 0.352 0.000 2.528 33 S HA 0.459 4.929 4.470 0.000 0.000 0.277 33 S C -0.478 174.382 174.600 0.433 0.000 1.297 33 S CA -0.703 57.777 58.200 0.466 0.000 1.052 33 S CB 0.933 64.547 63.200 0.691 0.000 0.917 33 S HN 0.635 nan 8.310 nan 0.000 0.492 34 M N 3.922 123.688 119.600 0.276 0.000 2.157 34 M HA 0.394 4.874 4.480 0.000 0.000 0.354 34 M C -0.762 175.574 176.300 0.061 0.000 1.170 34 M CA 0.084 55.413 55.300 0.049 0.000 1.060 34 M CB 0.346 32.834 32.600 -0.186 0.000 1.615 34 M HN 0.819 nan 8.290 nan 0.000 0.460 35 H N 3.035 121.907 119.070 -0.331 0.000 2.651 35 H HA 0.444 5.000 4.556 0.000 0.000 0.353 35 H C -1.367 173.589 175.328 -0.619 0.000 1.178 35 H CA -0.967 54.876 56.048 -0.342 0.000 1.224 35 H CB 1.516 31.263 29.762 -0.025 0.000 1.702 35 H HN 0.604 nan 8.280 nan 0.000 0.550 36 W N 1.850 122.938 121.300 -0.355 0.000 2.554 36 W HA 0.338 4.998 4.660 0.000 0.000 0.324 36 W C -1.200 175.197 176.519 -0.203 0.000 1.018 36 W CA -0.385 56.780 57.345 -0.300 0.000 1.243 36 W CB 1.843 31.023 29.460 -0.467 0.000 1.345 36 W HN 0.207 nan 8.180 nan 0.000 0.441 37 V N 3.941 123.970 119.914 0.192 0.000 2.581 37 V HA 0.388 4.508 4.120 0.000 0.000 0.303 37 V C -0.032 176.238 176.094 0.294 0.000 1.041 37 V CA -0.817 61.602 62.300 0.200 0.000 0.907 37 V CB 1.962 33.908 31.823 0.205 0.000 0.994 37 V HN 0.590 nan 8.190 nan 0.000 0.442 38 N N 2.716 121.505 118.700 0.148 0.000 2.328 38 N HA 0.673 5.413 4.740 0.000 0.000 0.299 38 N C -1.051 174.518 175.510 0.098 0.000 1.179 38 N CA -0.962 52.111 53.050 0.039 0.000 0.793 38 N CB 2.545 40.882 38.487 -0.250 0.000 1.366 38 N HN 0.645 nan 8.380 nan 0.000 0.493 39 Q N 1.633 121.473 119.800 0.068 0.000 2.414 39 Q HA 0.431 4.771 4.340 0.000 0.000 0.256 39 Q C -1.258 174.767 176.000 0.041 0.000 0.974 39 Q CA -0.700 55.158 55.803 0.093 0.000 0.723 39 Q CB 1.483 30.329 28.738 0.180 0.000 1.281 39 Q HN 0.832 nan 8.270 nan 0.000 0.470 40 A N 4.703 127.552 122.820 0.049 0.000 2.520 40 A HA 0.305 4.625 4.320 0.000 0.000 0.235 40 A C -2.203 175.411 177.584 0.050 0.000 1.065 40 A CA -0.824 51.243 52.037 0.050 0.000 0.764 40 A CB -0.270 18.772 19.000 0.069 0.000 1.002 40 A HN 0.598 nan 8.150 nan 0.000 0.502 41 P HA 0.168 nan 4.420 nan 0.000 0.253 41 P C 1.005 178.336 177.300 0.052 0.000 1.170 41 P CA 2.076 65.209 63.100 0.054 0.000 0.806 41 P CB 0.116 31.855 31.700 0.065 0.000 0.775 42 G N 2.013 110.840 108.800 0.046 0.000 2.199 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 42 G C 0.328 175.248 174.900 0.035 0.000 0.982 42 G CA -0.144 44.979 45.100 0.039 0.000 0.632 42 G HN 0.442 nan 8.290 nan 0.000 0.529 43 K N 0.651 121.075 120.400 0.040 0.000 2.267 43 K HA 0.681 5.001 4.320 0.000 0.000 0.236 43 K C 1.147 177.768 176.600 0.035 0.000 1.030 43 K CA -0.004 56.307 56.287 0.040 0.000 0.930 43 K CB 0.328 32.858 32.500 0.050 0.000 1.182 43 K HN 0.327 nan 8.250 nan 0.000 0.474 44 G N 0.044 108.866 108.800 0.036 0.000 2.553 44 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 44 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 44 G C -0.199 174.726 174.900 0.043 0.000 1.349 44 G CA -0.664 44.453 45.100 0.028 0.000 1.037 44 G HN 0.324 nan 8.290 nan 0.000 0.508 45 L N -0.598 120.646 121.223 0.034 0.000 2.379 45 L HA 0.451 4.791 4.340 0.000 0.000 0.269 45 L C 0.284 177.241 176.870 0.146 0.000 1.084 45 L CA -0.648 54.227 54.840 0.058 0.000 0.802 45 L CB 1.101 43.157 42.059 -0.006 0.000 1.175 45 L HN 0.560 nan 8.230 nan 0.000 0.448 46 N N 0.203 119.027 118.700 0.206 0.000 2.454 46 N HA 0.193 4.933 4.740 0.000 0.000 0.291 46 N C -1.629 174.105 175.510 0.373 0.000 1.079 46 N CA -0.695 52.541 53.050 0.311 0.000 0.893 46 N CB 1.313 40.019 38.487 0.365 0.000 1.512 46 N HN 0.568 nan 8.380 nan 0.000 0.497 47 W N 6.051 127.479 121.300 0.214 0.000 2.469 47 W HA 0.144 4.804 4.660 0.000 0.000 0.321 47 W C 0.716 177.368 176.519 0.222 0.000 1.415 47 W CA 0.034 57.494 57.345 0.193 0.000 1.308 47 W CB 0.400 29.986 29.460 0.210 0.000 1.368 47 W HN 0.634 nan 8.180 nan 0.000 0.546 48 M N 4.426 123.864 119.600 -0.270 0.000 2.325 48 M HA 0.264 4.744 4.480 0.000 0.000 0.265 48 M C 1.318 177.369 176.300 -0.414 0.000 1.094 48 M CA 1.458 56.480 55.300 -0.464 0.000 1.161 48 M CB -0.242 31.891 32.600 -0.779 0.000 1.358 48 M HN 0.567 nan 8.290 nan 0.000 0.446 49 G N -0.611 107.708 108.800 -0.803 0.000 2.399 49 G HA2 0.308 4.268 3.960 0.000 0.000 0.256 49 G HA3 0.308 4.268 3.960 0.000 0.000 0.256 49 G C -2.466 172.158 174.900 -0.459 0.000 1.236 49 G CA -0.439 44.257 45.100 -0.673 0.000 0.914 49 G HN 0.413 nan 8.290 nan 0.000 0.482 50 W N -1.244 119.864 121.300 -0.320 0.000 3.319 50 W HA 0.640 5.300 4.660 0.000 0.000 0.300 50 W C -2.132 174.377 176.519 -0.017 0.000 1.244 50 W CA -0.923 56.152 57.345 -0.449 0.000 1.193 50 W CB 0.554 29.433 29.460 -0.968 0.000 1.359 50 W HN 1.065 nan 8.180 nan 0.000 0.568 51 V N 3.624 123.584 119.914 0.077 0.000 2.483 51 V HA 0.373 4.493 4.120 0.000 0.000 0.295 51 V C -0.124 176.004 176.094 0.056 0.000 1.035 51 V CA -0.655 61.682 62.300 0.061 0.000 0.896 51 V CB 1.485 33.441 31.823 0.223 0.000 0.986 51 V HN 0.556 nan 8.190 nan 0.000 0.447 52 N N 3.644 122.288 118.700 -0.094 0.000 2.452 52 N HA 0.070 4.810 4.740 0.000 0.000 0.266 52 N C 0.870 176.390 175.510 0.018 0.000 1.175 52 N CA 0.643 53.702 53.050 0.013 0.000 0.945 52 N CB 1.652 40.096 38.487 -0.072 0.000 1.063 52 N HN 0.891 nan 8.380 nan 0.000 0.472 53 T N -0.043 114.506 114.554 -0.009 0.000 3.188 53 T HA 0.108 4.458 4.350 0.000 0.000 0.250 53 T C 0.911 175.552 174.700 -0.098 0.000 1.077 53 T CA 0.120 62.123 62.100 -0.162 0.000 0.967 53 T CB 0.167 68.750 68.868 -0.475 0.000 1.006 53 T HN 0.669 nan 8.240 nan 0.000 0.552 54 E N 0.098 120.282 120.200 -0.026 0.000 2.474 54 E HA 0.073 4.423 4.350 0.000 0.000 0.215 54 E C 1.002 177.607 176.600 0.008 0.000 0.867 54 E CA 0.282 56.675 56.400 -0.011 0.000 1.135 54 E CB 0.732 30.426 29.700 -0.010 0.000 1.147 54 E HN 0.414 nan 8.360 nan 0.000 0.534 55 T N -1.395 113.165 114.554 0.010 0.000 2.955 55 T HA 0.240 4.590 4.350 0.000 0.000 0.251 55 T C 1.150 175.858 174.700 0.013 0.000 1.002 55 T CA 0.605 62.711 62.100 0.009 0.000 0.970 55 T CB 1.056 69.924 68.868 -0.000 0.000 1.091 55 T HN 0.327 nan 8.240 nan 0.000 0.495 56 G N 1.964 110.775 108.800 0.019 0.000 2.299 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 56 G C 0.097 175.010 174.900 0.023 0.000 1.027 56 G CA 0.101 45.229 45.100 0.047 0.000 0.619 56 G HN 0.493 nan 8.290 nan 0.000 0.513 57 E N 2.820 123.003 120.200 -0.028 0.000 2.729 57 E HA 0.144 4.494 4.350 0.000 0.000 0.246 57 E C -2.139 174.377 176.600 -0.140 0.000 0.984 57 E CA -0.313 56.040 56.400 -0.079 0.000 0.951 57 E CB 0.726 30.366 29.700 -0.101 0.000 0.914 57 E HN 0.380 nan 8.360 nan 0.000 0.509 58 P HA 0.256 nan 4.420 nan 0.000 0.301 58 P C -1.139 176.141 177.300 -0.033 0.000 1.337 58 P CA -0.637 62.498 63.100 0.058 0.000 0.889 58 P CB 1.576 33.525 31.700 0.414 0.000 1.050 59 T N 3.466 117.908 114.554 -0.187 0.000 2.797 59 T HA 0.507 4.857 4.350 0.000 0.000 0.279 59 T C -0.724 174.181 174.700 0.342 0.000 0.991 59 T CA 0.011 62.062 62.100 -0.082 0.000 0.979 59 T CB 0.338 69.020 68.868 -0.310 0.000 0.943 59 T HN 0.185 nan 8.240 nan 0.000 0.444 60 Y N 0.880 121.129 120.300 -0.086 0.000 2.509 60 Y HA 0.709 5.259 4.550 0.000 0.000 0.341 60 Y C 0.431 176.341 175.900 0.018 0.000 1.038 60 Y CA -2.040 56.004 58.100 -0.093 0.000 1.089 60 Y CB 1.163 39.506 38.460 -0.196 0.000 1.241 60 Y HN 0.772 nan 8.280 nan 0.000 0.468 61 A N 1.336 124.269 122.820 0.187 0.000 2.271 61 A HA 0.347 4.667 4.320 0.000 0.000 0.288 61 A C 0.696 178.401 177.584 0.201 0.000 1.094 61 A CA -0.402 51.784 52.037 0.249 0.000 0.828 61 A CB 0.264 19.456 19.000 0.319 0.000 1.091 61 A HN 0.809 nan 8.150 nan 0.000 0.493 62 D N 0.336 120.831 120.400 0.158 0.000 2.097 62 D HA -0.156 4.484 4.640 0.000 0.000 0.195 62 D C 1.057 177.359 176.300 0.004 0.000 0.989 62 D CA 1.934 55.984 54.000 0.083 0.000 0.827 62 D CB -0.381 40.461 40.800 0.070 0.000 0.966 62 D HN 0.744 nan 8.370 nan 0.000 0.456 63 D N -0.939 119.420 120.400 -0.068 0.000 2.271 63 D HA -0.152 4.488 4.640 0.000 0.000 0.207 63 D C 0.353 176.293 176.300 -0.599 0.000 0.983 63 D CA 0.688 54.497 54.000 -0.319 0.000 0.878 63 D CB -0.073 40.476 40.800 -0.419 0.000 0.920 63 D HN 0.168 nan 8.370 nan 0.000 0.479 64 F N -0.647 119.222 119.950 -0.136 0.000 2.881 64 F HA 0.297 4.824 4.527 0.000 0.000 0.343 64 F C 0.236 175.976 175.800 -0.099 0.000 1.233 64 F CA -0.893 56.886 58.000 -0.368 0.000 1.262 64 F CB 0.566 39.188 39.000 -0.629 0.000 0.980 64 F HN -0.343 nan 8.300 nan 0.000 0.506 65 K N 1.230 121.719 120.400 0.149 0.000 2.172 65 K HA 0.652 4.972 4.320 0.000 0.000 0.276 65 K C 0.206 176.922 176.600 0.194 0.000 1.013 65 K CA 0.105 56.500 56.287 0.179 0.000 0.913 65 K CB 1.014 33.568 32.500 0.090 0.000 1.055 65 K HN 0.332 nan 8.250 nan 0.000 0.461 66 G N 3.655 112.564 108.800 0.182 0.000 3.277 66 G HA2 -0.164 3.796 3.960 0.000 0.000 0.684 66 G HA3 -0.164 3.796 3.960 0.000 0.000 0.684 66 G C -0.031 174.996 174.900 0.212 0.000 0.923 66 G CA 0.221 45.401 45.100 0.133 0.000 0.779 66 G HN 0.755 nan 8.290 nan 0.000 0.508 67 R N -0.688 119.865 120.500 0.087 0.000 2.983 67 R HA -0.183 4.157 4.340 0.000 0.000 0.416 67 R C 0.244 176.359 176.300 -0.309 0.000 0.410 67 R CA 1.712 57.759 56.100 -0.089 0.000 1.434 67 R CB -1.528 28.712 30.300 -0.100 0.000 1.951 67 R HN 0.703 nan 8.270 nan 0.000 0.289 68 F N 0.622 120.566 119.950 -0.010 0.000 2.480 68 F HA 0.685 5.212 4.527 0.000 0.000 0.329 68 F C 0.307 176.019 175.800 -0.146 0.000 1.091 68 F CA -0.369 57.559 58.000 -0.120 0.000 0.972 68 F CB 2.090 40.993 39.000 -0.160 0.000 1.150 68 F HN 0.054 nan 8.300 nan 0.000 0.467 69 A N 4.253 127.006 122.820 -0.111 0.000 2.414 69 A HA 0.663 4.983 4.320 0.000 0.000 0.286 69 A C -1.251 176.310 177.584 -0.039 0.000 1.073 69 A CA -0.507 51.495 52.037 -0.059 0.000 0.727 69 A CB 0.291 19.287 19.000 -0.007 0.000 1.215 69 A HN 0.704 nan 8.150 nan 0.000 0.430 70 F N 2.158 122.074 119.950 -0.057 0.000 2.377 70 F HA 0.649 5.176 4.527 0.000 0.000 0.328 70 F C 1.187 177.073 175.800 0.143 0.000 1.094 70 F CA 0.237 58.195 58.000 -0.069 0.000 1.093 70 F CB 1.940 40.973 39.000 0.056 0.000 1.214 70 F HN 0.795 nan 8.300 nan 0.000 0.518 71 S N 1.635 117.607 115.700 0.453 0.000 2.669 71 S HA 0.812 5.282 4.470 0.000 0.000 0.266 71 S C -1.627 173.264 174.600 0.484 0.000 1.149 71 S CA -1.079 57.346 58.200 0.375 0.000 0.842 71 S CB 2.106 65.459 63.200 0.255 0.000 1.160 71 S HN 0.558 nan 8.310 nan 0.000 0.487 72 L N -1.485 119.994 121.223 0.428 0.000 2.838 72 L HA 0.765 5.105 4.340 0.000 0.000 0.266 72 L C -0.733 176.377 176.870 0.400 0.000 1.040 72 L CA -0.648 54.482 54.840 0.484 0.000 0.906 72 L CB 1.267 43.633 42.059 0.511 0.000 1.501 72 L HN 1.013 nan 8.230 nan 0.000 0.407 73 E N -0.496 119.918 120.200 0.357 0.000 3.406 73 E HA 0.277 4.628 4.350 0.000 0.000 0.210 73 E C -0.094 176.599 176.600 0.154 0.000 1.167 73 E CA 0.081 56.629 56.400 0.246 0.000 1.132 73 E CB 0.425 30.302 29.700 0.294 0.000 1.309 73 E HN 0.784 nan 8.360 nan 0.000 0.424 74 T N -0.174 114.527 114.554 0.245 0.000 2.693 74 T HA -0.367 3.983 4.350 0.000 0.000 0.263 74 T C 1.910 176.692 174.700 0.137 0.000 1.046 74 T CA 2.232 64.499 62.100 0.280 0.000 1.160 74 T CB -0.594 68.402 68.868 0.214 0.000 0.853 74 T HN 0.514 nan 8.240 nan 0.000 0.462 75 S N 1.842 117.593 115.700 0.084 0.000 2.440 75 S HA 0.068 4.538 4.470 0.000 0.000 0.240 75 S C 1.792 176.389 174.600 -0.005 0.000 1.014 75 S CA 0.826 59.050 58.200 0.040 0.000 0.980 75 S CB -0.415 62.807 63.200 0.037 0.000 0.775 75 S HN 0.709 nan 8.310 nan 0.000 0.499 76 A N 0.047 122.839 122.820 -0.047 0.000 2.535 76 A HA 0.685 5.005 4.320 0.000 0.000 0.273 76 A C 0.871 178.278 177.584 -0.295 0.000 1.267 76 A CA 0.100 52.066 52.037 -0.118 0.000 0.940 76 A CB -0.258 18.699 19.000 -0.072 0.000 1.101 76 A HN 0.527 nan 8.150 nan 0.000 0.521 77 S N 0.326 115.783 115.700 -0.405 0.000 3.559 77 S HA -0.135 4.335 4.470 0.000 0.000 0.369 77 S C 0.222 173.955 174.600 -1.444 0.000 0.987 77 S CA 1.285 58.962 58.200 -0.871 0.000 1.187 77 S CB -1.516 61.450 63.200 -0.389 0.000 0.914 77 S HN 0.771 nan 8.310 nan 0.000 0.480 78 T N 0.989 114.678 114.554 -1.441 0.000 2.893 78 T HA 0.749 5.099 4.350 0.000 0.000 0.293 78 T C -0.236 174.112 174.700 -0.586 0.000 1.027 78 T CA 0.066 61.597 62.100 -0.949 0.000 0.988 78 T CB 1.995 70.525 68.868 -0.564 0.000 1.043 78 T HN 0.512 nan 8.240 nan 0.000 0.461 79 A N 2.174 124.834 122.820 -0.266 0.000 2.374 79 A HA 0.867 5.187 4.320 0.000 0.000 0.317 79 A C -1.851 175.803 177.584 0.117 0.000 1.094 79 A CA -0.679 51.490 52.037 0.220 0.000 0.765 79 A CB 0.972 20.163 19.000 0.317 0.000 1.268 79 A HN 0.800 nan 8.150 nan 0.000 0.438 80 Y N 0.530 121.164 120.300 0.557 0.000 2.376 80 Y HA 0.529 5.079 4.550 0.000 0.000 0.340 80 Y C -0.338 175.416 175.900 -0.243 0.000 0.965 80 Y CA -0.737 57.513 58.100 0.249 0.000 1.078 80 Y CB 2.168 40.686 38.460 0.098 0.000 1.193 80 Y HN 0.584 nan 8.280 nan 0.000 0.452 81 L N 4.412 125.396 121.223 -0.399 0.000 2.276 81 L HA 0.488 4.828 4.340 0.000 0.000 0.286 81 L C -0.667 175.961 176.870 -0.402 0.000 1.024 81 L CA -0.354 53.934 54.840 -0.919 0.000 0.826 81 L CB 1.009 42.207 42.059 -1.436 0.000 1.211 81 L HN 0.741 nan 8.230 nan 0.000 0.422 82 Q N 4.584 124.217 119.800 -0.277 0.000 2.266 82 Q HA 0.718 5.058 4.340 0.000 0.000 0.261 82 Q C -1.509 174.316 176.000 -0.292 0.000 0.985 82 Q CA -0.692 54.974 55.803 -0.228 0.000 0.873 82 Q CB 1.770 30.418 28.738 -0.149 0.000 1.306 82 Q HN 0.781 nan 8.270 nan 0.000 0.447 83 I N 2.967 123.332 120.570 -0.341 0.000 2.512 83 I HA 0.365 4.535 4.170 0.000 0.000 0.287 83 I C -1.092 174.813 176.117 -0.354 0.000 1.069 83 I CA -0.869 60.125 61.300 -0.510 0.000 1.056 83 I CB 2.013 39.660 38.000 -0.589 0.000 1.229 83 I HN 0.614 nan 8.210 nan 0.000 0.429 84 N N 2.302 120.802 118.700 -0.333 0.000 2.485 84 N HA 0.369 5.109 4.740 0.000 0.000 0.280 84 N C -0.130 175.268 175.510 -0.186 0.000 1.205 84 N CA -0.528 52.398 53.050 -0.206 0.000 0.959 84 N CB 1.246 39.643 38.487 -0.150 0.000 1.206 84 N HN 0.569 nan 8.380 nan 0.000 0.545 85 S N 0.094 115.724 115.700 -0.116 0.000 3.242 85 S HA -0.187 4.283 4.470 0.000 0.000 0.357 85 S C -0.356 174.192 174.600 -0.087 0.000 0.897 85 S CA -0.165 57.987 58.200 -0.080 0.000 1.349 85 S CB -1.313 61.850 63.200 -0.061 0.000 0.981 85 S HN 0.376 nan 8.310 nan 0.000 0.558 86 L N 2.899 124.077 121.223 -0.076 0.000 2.380 86 L HA 0.409 4.749 4.340 0.000 0.000 0.273 86 L C 0.489 177.359 176.870 0.000 0.000 1.138 86 L CA -0.088 54.721 54.840 -0.052 0.000 0.832 86 L CB 0.670 42.705 42.059 -0.041 0.000 1.124 86 L HN 0.375 nan 8.230 nan 0.000 0.454 87 K N 1.551 121.972 120.400 0.035 0.000 2.340 87 K HA 0.322 4.642 4.320 0.000 0.000 0.244 87 K C 0.610 177.261 176.600 0.085 0.000 0.973 87 K CA -0.710 55.611 56.287 0.058 0.000 0.828 87 K CB 1.061 33.601 32.500 0.067 0.000 1.226 87 K HN 0.271 nan 8.250 nan 0.000 0.437 88 N N 1.114 119.861 118.700 0.079 0.000 2.272 88 N HA -0.161 4.579 4.740 0.000 0.000 0.185 88 N C 0.569 176.143 175.510 0.107 0.000 1.014 88 N CA 1.146 54.250 53.050 0.091 0.000 0.870 88 N CB 0.190 38.722 38.487 0.075 0.000 0.975 88 N HN 0.493 nan 8.380 nan 0.000 0.433 89 E N 0.985 121.249 120.200 0.107 0.000 2.150 89 E HA -0.083 4.267 4.350 0.000 0.000 0.193 89 E C 1.019 177.721 176.600 0.171 0.000 0.985 89 E CA 0.666 57.138 56.400 0.120 0.000 0.814 89 E CB -0.196 29.567 29.700 0.106 0.000 0.752 89 E HN 0.302 nan 8.360 nan 0.000 0.466 90 D N 0.378 120.902 120.400 0.206 0.000 2.378 90 D HA -0.059 4.581 4.640 0.000 0.000 0.222 90 D C -0.033 176.451 176.300 0.308 0.000 0.980 90 D CA 0.616 54.803 54.000 0.312 0.000 0.907 90 D CB -0.356 40.614 40.800 0.283 0.000 0.899 90 D HN 0.088 nan 8.370 nan 0.000 0.527 91 T N 1.200 115.878 114.554 0.208 0.000 2.902 91 T HA 0.417 4.767 4.350 0.000 0.000 0.301 91 T C 0.444 175.227 174.700 0.139 0.000 1.012 91 T CA 0.248 62.456 62.100 0.180 0.000 1.151 91 T CB 1.107 70.059 68.868 0.139 0.000 0.946 91 T HN 0.250 nan 8.240 nan 0.000 0.542 92 A N 2.548 125.432 122.820 0.108 0.000 2.396 92 A HA 0.666 4.986 4.320 0.000 0.000 0.291 92 A C -0.247 177.286 177.584 -0.086 0.000 1.021 92 A CA -0.476 51.541 52.037 -0.034 0.000 0.563 92 A CB 0.250 19.157 19.000 -0.157 0.000 1.507 92 A HN 0.986 nan 8.150 nan 0.000 0.646 93 T N -1.138 113.283 114.554 -0.222 0.000 2.863 93 T HA 0.755 5.105 4.350 0.000 0.000 0.285 93 T C -1.341 173.147 174.700 -0.354 0.000 1.009 93 T CA -0.315 61.683 62.100 -0.170 0.000 0.989 93 T CB 0.981 69.755 68.868 -0.157 0.000 1.004 93 T HN 0.831 nan 8.240 nan 0.000 0.455 94 Y N 2.120 122.379 120.300 -0.067 0.000 2.352 94 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 94 Y C -0.288 175.598 175.900 -0.023 0.000 0.992 94 Y CA -1.199 56.937 58.100 0.060 0.000 1.100 94 Y CB 1.280 39.797 38.460 0.094 0.000 1.192 94 Y HN 0.576 nan 8.280 nan 0.000 0.458 95 F N 1.388 121.515 119.950 0.294 0.000 2.461 95 F HA 0.705 5.232 4.527 0.000 0.000 0.332 95 F C -0.034 175.867 175.800 0.170 0.000 1.073 95 F CA -1.457 56.691 58.000 0.247 0.000 1.017 95 F CB 1.348 40.535 39.000 0.312 0.000 1.301 95 F HN 0.513 nan 8.300 nan 0.000 0.492 96 c N 0.457 119.156 118.600 0.165 0.000 2.599 96 c HA 0.922 5.492 4.570 0.000 0.000 0.354 96 c C -0.685 173.219 174.090 -0.309 0.000 1.092 96 c CA -1.051 55.078 56.329 -0.335 0.000 1.280 96 c CB 0.062 42.255 42.510 -0.529 0.000 1.829 96 c HN 1.049 nan 8.230 nan 0.000 0.454 97 A N 3.474 125.957 122.820 -0.562 0.000 2.365 97 A HA 0.879 5.199 4.320 0.000 0.000 0.318 97 A C -0.248 177.084 177.584 -0.421 0.000 1.091 97 A CA -0.652 50.951 52.037 -0.723 0.000 0.763 97 A CB 0.983 18.940 19.000 -1.739 0.000 1.248 97 A HN 1.048 nan 8.150 nan 0.000 0.442 98 R N 1.392 121.691 120.500 -0.335 0.000 2.438 98 R HA 0.453 4.793 4.340 0.000 0.000 0.287 98 R C -1.352 174.839 176.300 -0.183 0.000 1.077 98 R CA 0.081 56.023 56.100 -0.263 0.000 1.034 98 R CB 0.301 30.309 30.300 -0.487 0.000 0.993 98 R HN 0.631 nan 8.270 nan 0.000 0.459 99 F N 5.149 124.907 119.950 -0.319 0.000 2.469 99 F HA 0.431 4.958 4.527 0.000 0.000 0.332 99 F C -0.897 174.721 175.800 -0.304 0.000 1.103 99 F CA -0.889 56.846 58.000 -0.442 0.000 0.979 99 F CB 1.091 39.666 39.000 -0.707 0.000 1.137 99 F HN 0.300 nan 8.300 nan 0.000 0.463 100 L N 5.245 125.851 121.223 -1.028 0.000 2.331 100 L HA 0.344 4.684 4.340 0.000 0.000 0.268 100 L C 0.549 176.945 176.870 -0.791 0.000 1.015 100 L CA -1.028 53.380 54.840 -0.720 0.000 0.807 100 L CB 1.415 42.979 42.059 -0.826 0.000 1.293 100 L HN 0.677 nan 8.230 nan 0.000 0.451 101 L N 0.597 121.579 121.223 -0.402 0.000 2.552 101 L HA 0.051 4.391 4.340 0.000 0.000 0.227 101 L C 2.009 178.696 176.870 -0.305 0.000 1.146 101 L CA 1.246 55.914 54.840 -0.287 0.000 0.858 101 L CB -0.533 41.435 42.059 -0.152 0.000 0.969 101 L HN 0.450 nan 8.230 nan 0.000 0.451 102 R N -0.803 119.461 120.500 -0.394 0.000 2.310 102 R HA 0.128 4.468 4.340 0.000 0.000 0.202 102 R C -0.082 176.045 176.300 -0.288 0.000 0.933 102 R CA -0.063 55.890 56.100 -0.244 0.000 1.054 102 R CB 0.144 30.373 30.300 -0.119 0.000 0.985 102 R HN 0.240 nan 8.270 nan 0.000 0.489 103 Q N -0.989 118.426 119.800 -0.641 0.000 2.481 103 Q HA -0.206 4.134 4.340 0.000 0.000 0.283 103 Q C -1.103 174.515 176.000 -0.637 0.000 1.292 103 Q CA 1.327 56.693 55.803 -0.729 0.000 0.819 103 Q CB -2.601 26.018 28.738 -0.199 0.000 1.202 103 Q HN 0.651 nan 8.270 nan 0.000 0.446 104 Y N -3.682 115.971 120.300 -1.078 0.000 2.689 104 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 104 Y C -1.009 174.449 175.900 -0.736 0.000 1.190 104 Y CA -2.071 55.592 58.100 -0.728 0.000 1.063 104 Y CB 0.673 38.907 38.460 -0.376 0.000 1.294 104 Y HN -0.147 nan 8.280 nan 0.000 0.466 105 F N 2.432 122.449 119.950 0.113 0.000 2.335 105 F HA 0.271 4.798 4.527 0.000 0.000 0.365 105 F C 0.534 176.343 175.800 0.014 0.000 1.122 105 F CA -1.349 56.527 58.000 -0.206 0.000 1.151 105 F CB 0.741 39.341 39.000 -0.665 0.000 1.282 105 F HN 0.634 nan 8.300 nan 0.000 0.513 106 D N 0.857 121.230 120.400 -0.044 0.000 2.340 106 D HA 0.059 4.699 4.640 0.000 0.000 0.220 106 D C 0.064 176.388 176.300 0.040 0.000 1.039 106 D CA 0.436 54.478 54.000 0.071 0.000 0.866 106 D CB 0.553 41.273 40.800 -0.134 0.000 0.913 106 D HN 0.248 nan 8.370 nan 0.000 0.523 107 V N 0.002 119.878 119.914 -0.064 0.000 2.823 107 V HA 0.468 4.588 4.120 0.000 0.000 0.296 107 V C -2.009 174.025 176.094 -0.100 0.000 1.250 107 V CA -0.869 61.438 62.300 0.013 0.000 0.939 107 V CB 0.954 32.719 31.823 -0.096 0.000 1.062 107 V HN 0.060 nan 8.190 nan 0.000 0.433 108 W N 3.600 124.905 121.300 0.008 0.000 2.758 108 W HA 0.912 5.572 4.660 0.000 0.000 0.355 108 W C 0.604 177.158 176.519 0.059 0.000 1.223 108 W CA -0.331 57.033 57.345 0.031 0.000 1.182 108 W CB 1.317 30.819 29.460 0.070 0.000 1.464 108 W HN 0.843 nan 8.180 nan 0.000 0.630 109 G N -0.670 108.350 108.800 0.367 0.000 2.473 109 G HA2 0.514 4.474 3.960 0.000 0.000 0.321 109 G HA3 0.514 4.474 3.960 0.000 0.000 0.321 109 G C 0.333 175.360 174.900 0.211 0.000 1.200 109 G CA -0.351 44.873 45.100 0.207 0.000 0.963 109 G HN 0.748 nan 8.290 nan 0.000 0.483 110 A N -0.305 122.572 122.820 0.096 0.000 2.255 110 A HA 0.397 4.717 4.320 0.000 0.000 0.218 110 A C 1.691 179.184 177.584 -0.152 0.000 1.175 110 A CA 1.762 53.816 52.037 0.028 0.000 0.682 110 A CB -1.072 17.928 19.000 0.000 0.000 0.784 110 A HN 2.697 nan 8.150 nan 0.000 0.482 111 G N -2.316 106.349 108.800 -0.225 0.000 2.764 111 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 111 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 111 G C -0.310 174.417 174.900 -0.288 0.000 1.258 111 G CA -0.200 44.555 45.100 -0.575 0.000 0.846 111 G HN 0.735 nan 8.290 nan 0.000 0.596 112 T N 1.812 116.287 114.554 -0.131 0.000 2.749 112 T HA 0.559 4.909 4.350 0.000 0.000 0.287 112 T C 0.673 175.396 174.700 0.039 0.000 0.970 112 T CA 0.546 62.636 62.100 -0.017 0.000 0.980 112 T CB 1.469 70.370 68.868 0.055 0.000 0.924 112 T HN 1.042 nan 8.240 nan 0.000 0.456 113 T N 3.787 118.341 114.554 -0.001 0.000 2.747 113 T HA 0.441 4.791 4.350 0.000 0.000 0.301 113 T C 0.150 174.898 174.700 0.080 0.000 0.952 113 T CA -0.700 61.420 62.100 0.034 0.000 0.983 113 T CB -0.340 68.513 68.868 -0.024 0.000 0.930 113 T HN 0.512 nan 8.240 nan 0.000 0.494 114 V N 3.994 124.018 119.914 0.185 0.000 2.539 114 V HA 0.862 4.982 4.120 0.000 0.000 0.292 114 V C -0.015 176.161 176.094 0.138 0.000 1.045 114 V CA -0.409 61.979 62.300 0.146 0.000 0.945 114 V CB 1.487 33.403 31.823 0.153 0.000 0.993 114 V HN 0.884 nan 8.190 nan 0.000 0.464 115 T N 4.712 119.317 114.554 0.084 0.000 2.881 115 T HA 0.596 4.946 4.350 0.000 0.000 0.291 115 T C -0.747 174.017 174.700 0.105 0.000 0.990 115 T CA -0.380 61.773 62.100 0.088 0.000 0.976 115 T CB 1.078 69.964 68.868 0.029 0.000 0.970 115 T HN 0.856 nan 8.240 nan 0.000 0.438 116 V N 4.468 124.458 119.914 0.126 0.000 2.607 116 V HA 0.837 4.957 4.120 0.000 0.000 0.289 116 V C 0.483 176.673 176.094 0.160 0.000 1.053 116 V CA -0.145 62.228 62.300 0.121 0.000 0.996 116 V CB 1.407 33.291 31.823 0.103 0.000 0.995 116 V HN 1.077 nan 8.190 nan 0.000 0.476 117 S N 2.013 117.811 115.700 0.162 0.000 2.688 117 S HA 0.230 4.700 4.470 0.000 0.000 0.269 117 S C 0.383 175.060 174.600 0.128 0.000 1.060 117 S CA 0.266 58.576 58.200 0.184 0.000 0.844 117 S CB 1.470 64.893 63.200 0.371 0.000 1.095 117 S HN 0.768 nan 8.310 nan 0.000 0.466 118 S N 0.790 116.527 115.700 0.061 0.000 2.497 118 S HA 0.497 4.967 4.470 0.000 0.000 0.218 118 S C 0.930 175.511 174.600 -0.033 0.000 1.023 118 S CA 0.777 58.987 58.200 0.017 0.000 0.913 118 S CB -0.543 62.652 63.200 -0.008 0.000 0.800 118 S HN 1.259 nan 8.310 nan 0.000 0.505 119 A N 1.890 124.623 122.820 -0.145 0.000 2.536 119 A HA 0.401 4.721 4.320 0.000 0.000 0.234 119 A C 0.006 177.497 177.584 -0.154 0.000 1.076 119 A CA -0.016 51.800 52.037 -0.367 0.000 0.769 119 A CB 0.026 18.363 19.000 -1.106 0.000 1.020 119 A HN 0.554 nan 8.150 nan 0.000 0.508 120 K N 0.661 120.992 120.400 -0.114 0.000 2.123 120 K HA 0.583 4.904 4.320 0.000 0.000 0.259 120 K C -0.276 176.458 176.600 0.224 0.000 0.960 120 K CA -0.469 55.860 56.287 0.071 0.000 0.872 120 K CB 0.273 32.793 32.500 0.034 0.000 1.079 120 K HN 0.415 nan 8.250 nan 0.000 0.440 121 T N 1.362 116.082 114.554 0.276 0.000 2.940 121 T HA 0.195 4.545 4.350 0.000 0.000 0.309 121 T C -0.059 174.798 174.700 0.260 0.000 1.056 121 T CA -0.104 62.187 62.100 0.317 0.000 1.137 121 T CB 0.276 69.233 68.868 0.149 0.000 0.976 121 T HN 0.660 nan 8.240 nan 0.000 0.547 122 T N 3.587 118.358 114.554 0.361 0.000 3.071 122 T HA 0.460 4.810 4.350 0.000 0.000 0.311 122 T C -2.981 171.940 174.700 0.369 0.000 1.042 122 T CA -1.966 60.304 62.100 0.283 0.000 1.028 122 T CB 1.275 70.280 68.868 0.228 0.000 1.068 122 T HN 0.162 nan 8.240 nan 0.000 0.451 123 P HA 0.213 nan 4.420 nan 0.000 0.267 123 P C -2.673 174.760 177.300 0.221 0.000 1.201 123 P CA -0.854 62.404 63.100 0.264 0.000 0.775 123 P CB 0.056 31.837 31.700 0.134 0.000 0.854 124 P HA 0.149 nan 4.420 nan 0.000 0.300 124 P C -0.918 176.341 177.300 -0.068 0.000 1.356 124 P CA -0.326 62.788 63.100 0.024 0.000 0.823 124 P CB 0.736 32.253 31.700 -0.305 0.000 0.934 125 S N 2.232 117.884 115.700 -0.080 0.000 2.533 125 S HA 0.209 4.679 4.470 0.000 0.000 0.282 125 S C 0.527 174.793 174.600 -0.556 0.000 1.304 125 S CA -0.292 57.769 58.200 -0.231 0.000 1.063 125 S CB 0.216 63.332 63.200 -0.140 0.000 0.881 125 S HN 0.271 nan 8.310 nan 0.000 0.493 126 V N 4.755 124.380 119.914 -0.481 0.000 2.448 126 V HA 0.427 4.547 4.120 0.000 0.000 0.295 126 V C -1.228 174.655 176.094 -0.353 0.000 1.025 126 V CA -0.708 61.324 62.300 -0.446 0.000 0.859 126 V CB 0.700 32.389 31.823 -0.222 0.000 0.988 126 V HN 0.755 nan 8.190 nan 0.000 0.431 127 Y N 5.696 126.007 120.300 0.019 0.000 2.429 127 Y HA 0.584 5.134 4.550 0.000 0.000 0.342 127 Y C -2.331 173.593 175.900 0.040 0.000 1.004 127 Y CA -3.663 54.456 58.100 0.032 0.000 1.075 127 Y CB 1.709 40.193 38.460 0.040 0.000 1.214 127 Y HN 0.395 nan 8.280 nan 0.000 0.455 128 P HA 0.263 nan 4.420 nan 0.000 0.287 128 P C -0.917 176.479 177.300 0.160 0.000 1.281 128 P CA -0.105 63.094 63.100 0.165 0.000 0.781 128 P CB 1.211 33.004 31.700 0.155 0.000 0.903 129 L N 3.406 124.719 121.223 0.150 0.000 2.297 129 L HA 0.557 4.897 4.340 0.000 0.000 0.277 129 L C 0.663 177.575 176.870 0.070 0.000 1.040 129 L CA -0.582 54.326 54.840 0.113 0.000 0.867 129 L CB 0.916 43.042 42.059 0.112 0.000 1.244 129 L HN 0.368 nan 8.230 nan 0.000 0.433 130 A N 5.076 127.949 122.820 0.088 0.000 2.320 130 A HA 0.828 5.148 4.320 0.000 0.000 0.334 130 A C -2.364 175.279 177.584 0.097 0.000 1.147 130 A CA -1.558 50.530 52.037 0.085 0.000 0.820 130 A CB 0.603 19.753 19.000 0.251 0.000 1.218 130 A HN 0.421 nan 8.150 nan 0.000 0.482 131 P HA 0.104 nan 4.420 nan 0.000 0.261 131 P C 0.679 178.051 177.300 0.120 0.000 1.203 131 P CA 0.563 63.722 63.100 0.099 0.000 0.767 131 P CB 0.233 32.004 31.700 0.118 0.000 0.785 132 G N 3.176 112.025 108.800 0.081 0.000 2.680 132 G HA2 -0.046 3.914 3.960 0.000 0.000 0.274 132 G HA3 -0.046 3.914 3.960 0.000 0.000 0.274 132 G C 0.263 175.204 174.900 0.068 0.000 1.292 132 G CA -0.519 44.623 45.100 0.070 0.000 1.007 132 G HN 0.510 nan 8.290 nan 0.000 0.578 133 S N 0.528 116.258 115.700 0.050 0.000 4.117 133 S HA 0.485 4.955 4.470 0.000 0.000 0.191 133 S C 0.555 175.175 174.600 0.034 0.000 1.308 133 S CA 0.379 58.603 58.200 0.040 0.000 0.906 133 S CB -0.900 62.317 63.200 0.028 0.000 1.565 133 S HN 1.107 nan 8.310 nan 0.000 0.439 134 A N 0.851 123.695 122.820 0.041 0.000 2.483 134 A HA 0.916 5.236 4.320 0.000 0.000 0.306 134 A C -0.676 176.930 177.584 0.038 0.000 1.137 134 A CA -0.330 51.727 52.037 0.033 0.000 0.626 134 A CB 0.025 19.042 19.000 0.027 0.000 1.352 134 A HN 1.753 nan 8.150 nan 0.000 0.508 135 A N -0.968 121.869 122.820 0.030 0.000 2.435 135 A HA 0.014 4.334 4.320 0.000 0.000 0.686 135 A C 0.573 178.174 177.584 0.029 0.000 0.138 135 A CA 1.093 53.147 52.037 0.029 0.000 0.024 135 A CB -1.735 17.286 19.000 0.034 0.000 3.974 135 A HN 1.284 nan 8.150 nan 0.000 0.548 136 Q N 0.080 119.894 119.800 0.023 0.000 1.328 136 Q HA -0.055 4.285 4.340 0.000 0.000 0.642 136 Q C 1.764 177.780 176.000 0.026 0.000 0.962 136 Q CA 2.938 58.753 55.803 0.021 0.000 0.880 136 Q CB -0.038 28.709 28.738 0.016 0.000 0.929 136 Q HN 1.515 nan 8.270 nan 0.000 0.333 137 T N -2.797 111.773 114.554 0.025 0.000 3.786 137 T HA -0.023 4.327 4.350 0.000 0.000 0.312 137 T C -0.257 174.458 174.700 0.026 0.000 0.902 137 T CA 0.378 62.497 62.100 0.031 0.000 1.133 137 T CB -0.327 68.557 68.868 0.026 0.000 1.109 137 T HN 0.479 nan 8.240 nan 0.000 0.521 138 N N 2.118 120.829 118.700 0.017 0.000 2.627 138 N HA -0.237 4.503 4.740 0.000 0.000 0.248 138 N C 0.527 176.044 175.510 0.010 0.000 1.173 138 N CA 1.728 54.785 53.050 0.012 0.000 0.741 138 N CB -1.565 36.928 38.487 0.009 0.000 1.128 138 N HN 1.317 nan 8.380 nan 0.000 0.562 139 S N -3.790 111.920 115.700 0.016 0.000 3.419 139 S HA -0.286 4.184 4.470 0.000 0.000 0.350 139 S C 0.081 174.687 174.600 0.011 0.000 1.128 139 S CA 1.692 59.901 58.200 0.016 0.000 0.999 139 S CB -1.390 61.816 63.200 0.010 0.000 0.923 139 S HN 0.517 nan 8.310 nan 0.000 0.522 140 M N 0.509 120.115 119.600 0.009 0.000 2.284 140 M HA 0.546 5.026 4.480 0.000 0.000 0.229 140 M C -1.012 175.280 176.300 -0.013 0.000 0.984 140 M CA -0.305 54.990 55.300 -0.009 0.000 1.016 140 M CB 2.034 34.622 32.600 -0.020 0.000 2.379 140 M HN 0.580 nan 8.290 nan 0.000 0.459 141 V N 3.878 123.783 119.914 -0.015 0.000 2.483 141 V HA 0.760 4.881 4.120 0.000 0.000 0.295 141 V C -0.553 175.462 176.094 -0.131 0.000 1.035 141 V CA 0.064 62.346 62.300 -0.030 0.000 0.896 141 V CB 2.016 33.876 31.823 0.060 0.000 0.986 141 V HN 0.824 nan 8.190 nan 0.000 0.447 142 T N 8.596 123.068 114.554 -0.137 0.000 2.770 142 T HA 0.503 4.853 4.350 0.000 0.000 0.297 142 T C -0.090 174.463 174.700 -0.245 0.000 0.997 142 T CA -0.117 61.868 62.100 -0.192 0.000 0.949 142 T CB 0.468 69.266 68.868 -0.118 0.000 0.941 142 T HN 0.518 nan 8.240 nan 0.000 0.457 143 L N 2.123 123.115 121.223 -0.386 0.000 2.454 143 L HA 0.810 5.150 4.340 0.000 0.000 0.256 143 L C 1.101 177.856 176.870 -0.192 0.000 1.136 143 L CA -0.590 54.010 54.840 -0.400 0.000 0.804 143 L CB 0.819 42.494 42.059 -0.640 0.000 1.181 143 L HN 0.715 nan 8.230 nan 0.000 0.469 144 G N -1.308 107.490 108.800 -0.004 0.000 3.086 144 G HA2 0.576 4.536 3.960 0.000 0.000 0.282 144 G HA3 0.576 4.536 3.960 0.000 0.000 0.282 144 G C -1.921 173.205 174.900 0.378 0.000 1.343 144 G CA -0.372 44.839 45.100 0.185 0.000 0.895 144 G HN 0.707 nan 8.290 nan 0.000 0.557 145 c N -0.753 118.014 118.600 0.278 0.000 3.246 145 c HA 0.469 5.039 4.570 0.000 0.000 0.448 145 c C -1.866 172.294 174.090 0.118 0.000 0.919 145 c CA -0.787 55.641 56.329 0.165 0.000 1.207 145 c CB -0.042 42.492 42.510 0.041 0.000 1.630 145 c HN 0.978 nan 8.230 nan 0.000 0.632 146 L N 7.498 128.773 121.223 0.087 0.000 2.318 146 L HA 0.779 5.119 4.340 0.000 0.000 0.277 146 L C -0.379 176.459 176.870 -0.054 0.000 1.008 146 L CA -0.105 54.779 54.840 0.073 0.000 0.846 146 L CB 1.490 43.645 42.059 0.161 0.000 1.220 146 L HN 0.590 nan 8.230 nan 0.000 0.423 147 V N 4.901 124.788 119.914 -0.045 0.000 2.607 147 V HA 0.569 4.689 4.120 0.000 0.000 0.289 147 V C 0.084 176.192 176.094 0.023 0.000 1.053 147 V CA -0.463 61.777 62.300 -0.101 0.000 0.996 147 V CB 1.370 33.122 31.823 -0.119 0.000 0.995 147 V HN 0.821 nan 8.190 nan 0.000 0.476 148 K N 1.826 122.243 120.400 0.028 0.000 2.625 148 K HA 0.516 4.836 4.320 0.000 0.000 0.284 148 K C 0.295 176.988 176.600 0.155 0.000 0.984 148 K CA -0.039 56.326 56.287 0.130 0.000 0.865 148 K CB 1.665 34.210 32.500 0.076 0.000 1.468 148 K HN 1.061 nan 8.250 nan 0.000 0.407 149 G N 1.709 110.578 108.800 0.115 0.000 2.198 149 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 149 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 149 G C -0.643 174.343 174.900 0.143 0.000 1.025 149 G CA 1.269 46.425 45.100 0.093 0.000 0.769 149 G HN 0.652 nan 8.290 nan 0.000 0.507 150 Y N -2.636 117.711 120.300 0.079 0.000 2.602 150 Y HA 0.839 5.389 4.550 0.000 0.000 0.330 150 Y C 0.694 176.750 175.900 0.260 0.000 1.114 150 Y CA -1.825 56.325 58.100 0.085 0.000 1.182 150 Y CB 1.007 39.359 38.460 -0.180 0.000 1.305 150 Y HN 0.053 nan 8.280 nan 0.000 0.502 151 F N 0.741 120.840 119.950 0.249 0.000 2.126 151 F HA 0.460 4.987 4.527 0.000 0.000 0.203 151 F C -1.761 174.210 175.800 0.285 0.000 1.230 151 F CA -2.142 55.994 58.000 0.226 0.000 1.271 151 F CB 0.034 39.161 39.000 0.212 0.000 1.758 151 F HN 0.345 nan 8.300 nan 0.000 0.304 152 P HA -0.203 nan 4.420 nan 0.000 0.026 152 P C 0.294 177.422 177.300 -0.287 0.000 0.537 152 P CA 1.173 63.993 63.100 -0.467 0.000 1.025 152 P CB -0.627 31.077 31.700 0.007 0.000 1.852 153 E N 1.005 120.813 120.200 -0.655 0.000 2.752 153 E HA -0.250 4.100 4.350 0.000 0.000 0.246 153 E C -1.258 175.157 176.600 -0.308 0.000 1.027 153 E CA 1.937 57.873 56.400 -0.772 0.000 1.521 153 E CB -1.964 27.364 29.700 -0.619 0.000 1.407 153 E HN 0.359 nan 8.360 nan 0.000 0.456 154 P HA 0.054 nan 4.420 nan 0.000 0.271 154 P C -0.487 176.741 177.300 -0.120 0.000 1.233 154 P CA 0.419 63.450 63.100 -0.115 0.000 0.764 154 P CB 0.743 32.396 31.700 -0.078 0.000 0.825 155 V N 0.632 120.415 119.914 -0.218 0.000 2.554 155 V HA 0.254 4.374 4.120 0.000 0.000 0.258 155 V C 0.393 176.354 176.094 -0.221 0.000 0.919 155 V CA -0.723 61.387 62.300 -0.318 0.000 0.910 155 V CB 0.072 31.438 31.823 -0.761 0.000 1.100 155 V HN 0.574 nan 8.190 nan 0.000 0.491 156 T N 2.466 116.935 114.554 -0.142 0.000 2.923 156 T HA 0.301 4.651 4.350 0.000 0.000 0.309 156 T C -0.145 174.470 174.700 -0.141 0.000 1.059 156 T CA 1.015 63.046 62.100 -0.114 0.000 1.133 156 T CB 0.515 69.333 68.868 -0.083 0.000 1.053 156 T HN 1.016 nan 8.240 nan 0.000 0.530 157 V N 5.296 125.134 119.914 -0.127 0.000 2.760 157 V HA 0.771 4.891 4.120 0.000 0.000 0.309 157 V C 0.323 176.324 176.094 -0.155 0.000 1.077 157 V CA -0.375 61.819 62.300 -0.176 0.000 0.910 157 V CB 2.161 33.879 31.823 -0.176 0.000 1.008 157 V HN 1.325 nan 8.190 nan 0.000 0.424 158 T N -0.092 114.317 114.554 -0.241 0.000 2.787 158 T HA 0.744 5.094 4.350 0.000 0.000 0.297 158 T C -1.857 172.635 174.700 -0.346 0.000 1.221 158 T CA -0.714 61.295 62.100 -0.152 0.000 1.006 158 T CB 1.913 70.753 68.868 -0.047 0.000 1.328 158 T HN 0.447 nan 8.240 nan 0.000 0.509 159 W N 0.395 121.678 121.300 -0.028 0.000 2.761 159 W HA 0.603 5.263 4.660 0.000 0.000 0.340 159 W C -0.008 176.501 176.519 -0.017 0.000 1.072 159 W CA -0.521 56.808 57.345 -0.027 0.000 1.215 159 W CB 0.967 30.404 29.460 -0.038 0.000 1.420 159 W HN 0.791 nan 8.180 nan 0.000 0.519 160 N N 1.890 120.725 118.700 0.225 0.000 2.700 160 N HA -0.240 4.500 4.740 0.000 0.000 0.265 160 N C 0.273 175.833 175.510 0.085 0.000 0.975 160 N CA 1.719 54.851 53.050 0.136 0.000 0.800 160 N CB -1.256 37.316 38.487 0.142 0.000 0.908 160 N HN 0.613 nan 8.380 nan 0.000 0.551 161 S N -2.371 113.356 115.700 0.045 0.000 3.419 161 S HA -0.224 4.246 4.470 0.000 0.000 0.350 161 S C 1.430 176.048 174.600 0.029 0.000 1.128 161 S CA 2.082 60.294 58.200 0.020 0.000 0.999 161 S CB -1.377 61.833 63.200 0.017 0.000 0.923 161 S HN 1.350 nan 8.310 nan 0.000 0.522 162 G N -0.471 108.362 108.800 0.054 0.000 2.254 162 G HA2 -0.332 3.628 3.960 0.000 0.000 0.225 162 G HA3 -0.332 3.628 3.960 0.000 0.000 0.225 162 G C 1.005 175.942 174.900 0.062 0.000 1.003 162 G CA 0.796 45.929 45.100 0.054 0.000 0.622 162 G HN 1.583 nan 8.290 nan 0.000 0.507 163 S N -0.349 115.387 115.700 0.061 0.000 2.419 163 S HA 0.155 4.625 4.470 0.000 0.000 0.235 163 S C 1.136 175.768 174.600 0.054 0.000 1.019 163 S CA 1.250 59.481 58.200 0.051 0.000 0.982 163 S CB 0.063 63.293 63.200 0.051 0.000 0.789 163 S HN 0.812 nan 8.310 nan 0.000 0.490 164 L N 2.264 123.540 121.223 0.088 0.000 2.283 164 L HA 0.388 4.728 4.340 0.000 0.000 0.281 164 L C 0.721 177.636 176.870 0.075 0.000 1.033 164 L CA -0.141 54.737 54.840 0.064 0.000 0.848 164 L CB 1.467 43.575 42.059 0.081 0.000 1.226 164 L HN 0.442 nan 8.230 nan 0.000 0.429 165 S N -0.535 115.180 115.700 0.026 0.000 2.593 165 S HA 0.197 4.667 4.470 0.000 0.000 0.235 165 S C 0.652 175.244 174.600 -0.014 0.000 1.059 165 S CA -0.340 57.878 58.200 0.029 0.000 0.953 165 S CB 0.452 63.669 63.200 0.029 0.000 0.897 165 S HN 0.427 nan 8.310 nan 0.000 0.507 166 S N 1.245 116.919 115.700 -0.043 0.000 2.584 166 S HA 0.570 5.040 4.470 0.000 0.000 0.273 166 S C 1.145 175.668 174.600 -0.129 0.000 1.311 166 S CA 0.186 58.347 58.200 -0.064 0.000 1.034 166 S CB 0.750 63.917 63.200 -0.055 0.000 0.939 166 S HN 1.244 nan 8.310 nan 0.000 0.513 167 G N 0.946 109.659 108.800 -0.145 0.000 2.153 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 167 G C -0.036 174.646 174.900 -0.362 0.000 0.994 167 G CA 0.130 45.075 45.100 -0.257 0.000 0.698 167 G HN 0.700 nan 8.290 nan 0.000 0.521 168 V N 0.576 120.356 119.914 -0.224 0.000 2.394 168 V HA 0.510 4.630 4.120 0.000 0.000 0.282 168 V C 0.192 176.303 176.094 0.028 0.000 1.031 168 V CA -0.584 61.626 62.300 -0.151 0.000 0.881 168 V CB 1.341 33.156 31.823 -0.013 0.000 0.982 168 V HN 0.405 nan 8.190 nan 0.000 0.451 169 H N 2.154 121.150 119.070 -0.124 0.000 2.887 169 H HA 0.383 4.939 4.556 0.000 0.000 0.300 169 H C -0.529 174.537 175.328 -0.436 0.000 1.038 169 H CA -0.597 55.252 56.048 -0.332 0.000 1.352 169 H CB 1.428 30.965 29.762 -0.375 0.000 1.473 169 H HN 0.599 nan 8.280 nan 0.000 0.503 170 T N 4.423 118.839 114.554 -0.231 0.000 2.749 170 T HA 0.228 4.578 4.350 0.000 0.000 0.287 170 T C -0.077 174.452 174.700 -0.285 0.000 0.970 170 T CA -0.559 61.474 62.100 -0.111 0.000 0.980 170 T CB 0.283 69.158 68.868 0.012 0.000 0.924 170 T HN 0.196 nan 8.240 nan 0.000 0.456 171 F N 3.140 123.141 119.950 0.085 0.000 2.370 171 F HA 0.451 4.978 4.527 0.000 0.000 0.324 171 F C -1.785 174.048 175.800 0.055 0.000 1.116 171 F CA -2.632 55.405 58.000 0.060 0.000 1.123 171 F CB -0.168 38.870 39.000 0.064 0.000 1.238 171 F HN 0.322 nan 8.300 nan 0.000 0.536 172 P HA 0.176 nan 4.420 nan 0.000 0.269 172 P C -0.730 176.677 177.300 0.178 0.000 1.215 172 P CA -0.233 62.956 63.100 0.148 0.000 0.780 172 P CB 0.469 32.242 31.700 0.122 0.000 0.898 173 A N 2.016 124.935 122.820 0.165 0.000 2.409 173 A HA 0.408 4.728 4.320 0.000 0.000 0.246 173 A C -0.426 177.309 177.584 0.252 0.000 1.099 173 A CA 0.184 52.359 52.037 0.230 0.000 0.789 173 A CB 0.046 19.162 19.000 0.193 0.000 1.053 173 A HN 0.373 nan 8.150 nan 0.000 0.503 174 V N 1.176 121.251 119.914 0.269 0.000 2.653 174 V HA 0.249 4.369 4.120 0.000 0.000 0.298 174 V C -0.522 175.551 176.094 -0.035 0.000 1.097 174 V CA -0.297 62.076 62.300 0.121 0.000 0.908 174 V CB 1.408 33.272 31.823 0.069 0.000 1.024 174 V HN 0.819 nan 8.190 nan 0.000 0.435 175 L N 4.400 125.486 121.223 -0.228 0.000 2.290 175 L HA 0.594 4.934 4.340 0.000 0.000 0.284 175 L C -0.165 176.557 176.870 -0.248 0.000 1.078 175 L CA 0.225 54.772 54.840 -0.488 0.000 0.815 175 L CB 1.130 42.772 42.059 -0.695 0.000 1.162 175 L HN 0.800 nan 8.230 nan 0.000 0.435 176 Q N 3.299 122.967 119.800 -0.220 0.000 2.275 176 Q HA 0.189 4.529 4.340 0.000 0.000 0.258 176 Q C -0.568 175.355 176.000 -0.128 0.000 0.960 176 Q CA -0.427 55.296 55.803 -0.132 0.000 0.801 176 Q CB 1.778 30.467 28.738 -0.081 0.000 1.302 176 Q HN 0.767 nan 8.270 nan 0.000 0.433 177 S N 3.828 119.460 115.700 -0.114 0.000 3.706 177 S HA -0.156 4.314 4.470 0.000 0.000 0.363 177 S C -0.260 174.258 174.600 -0.137 0.000 0.999 177 S CA 1.119 59.257 58.200 -0.104 0.000 1.143 177 S CB -1.047 62.110 63.200 -0.072 0.000 0.902 177 S HN 0.999 nan 8.310 nan 0.000 0.476 178 D N -1.395 118.895 120.400 -0.183 0.000 3.077 178 D HA -0.196 4.444 4.640 0.000 0.000 0.217 178 D C -0.187 175.994 176.300 -0.197 0.000 1.162 178 D CA 1.652 55.501 54.000 -0.252 0.000 0.943 178 D CB -0.955 39.668 40.800 -0.295 0.000 1.122 178 D HN 0.685 nan 8.370 nan 0.000 0.413 179 L N 0.248 121.374 121.223 -0.162 0.000 2.410 179 L HA 0.417 4.757 4.340 0.000 0.000 0.270 179 L C -0.020 176.736 176.870 -0.191 0.000 0.983 179 L CA -0.972 53.814 54.840 -0.091 0.000 0.822 179 L CB 1.460 43.487 42.059 -0.052 0.000 1.285 179 L HN -0.164 nan 8.230 nan 0.000 0.409 180 Y N 0.858 120.936 120.300 -0.371 0.000 2.326 180 Y HA 0.540 5.090 4.550 0.000 0.000 0.324 180 Y C 0.563 176.234 175.900 -0.382 0.000 1.291 180 Y CA -0.274 57.562 58.100 -0.441 0.000 1.348 180 Y CB 1.749 39.803 38.460 -0.676 0.000 1.294 180 Y HN 0.385 nan 8.280 nan 0.000 0.525 181 T N 2.972 117.566 114.554 0.066 0.000 2.993 181 T HA 0.555 4.905 4.350 0.000 0.000 0.312 181 T C -1.702 173.121 174.700 0.204 0.000 1.115 181 T CA -0.741 61.446 62.100 0.145 0.000 1.027 181 T CB 1.305 70.225 68.868 0.086 0.000 1.116 181 T HN 0.597 nan 8.240 nan 0.000 0.464 182 L N 2.042 123.400 121.223 0.226 0.000 2.472 182 L HA 0.897 5.237 4.340 0.000 0.000 0.260 182 L C -0.772 176.198 176.870 0.168 0.000 0.963 182 L CA -0.452 54.509 54.840 0.201 0.000 0.829 182 L CB 2.057 44.236 42.059 0.200 0.000 1.348 182 L HN 0.770 nan 8.230 nan 0.000 0.408 183 S N 2.369 118.204 115.700 0.226 0.000 2.600 183 S HA 0.862 5.332 4.470 0.000 0.000 0.300 183 S C -0.746 174.122 174.600 0.448 0.000 1.087 183 S CA -0.508 57.842 58.200 0.249 0.000 0.965 183 S CB 1.920 65.204 63.200 0.140 0.000 1.089 183 S HN 0.867 nan 8.310 nan 0.000 0.496 184 S N 0.677 116.620 115.700 0.406 0.000 2.546 184 S HA 0.722 5.192 4.470 0.000 0.000 0.272 184 S C -1.221 173.695 174.600 0.527 0.000 1.140 184 S CA -0.436 58.035 58.200 0.452 0.000 0.920 184 S CB 1.225 64.625 63.200 0.333 0.000 1.083 184 S HN 1.549 nan 8.310 nan 0.000 0.476 185 S N 2.689 118.630 115.700 0.401 0.000 2.538 185 S HA 0.846 5.316 4.470 0.000 0.000 0.288 185 S C -0.449 174.019 174.600 -0.220 0.000 1.108 185 S CA -0.643 57.647 58.200 0.149 0.000 0.971 185 S CB 1.076 64.376 63.200 0.167 0.000 1.041 185 S HN 1.185 nan 8.310 nan 0.000 0.483 186 V N -0.078 119.465 119.914 -0.618 0.000 2.881 186 V HA 0.889 5.009 4.120 0.000 0.000 0.316 186 V C -0.276 175.497 176.094 -0.535 0.000 1.070 186 V CA -0.680 61.136 62.300 -0.807 0.000 0.976 186 V CB 1.582 32.569 31.823 -1.393 0.000 1.038 186 V HN 0.953 nan 8.190 nan 0.000 0.446 187 T N 2.187 116.483 114.554 -0.430 0.000 3.089 187 T HA 0.529 4.880 4.350 0.000 0.000 0.340 187 T C -0.407 174.144 174.700 -0.248 0.000 1.008 187 T CA -0.298 61.620 62.100 -0.304 0.000 1.096 187 T CB 0.927 69.649 68.868 -0.243 0.000 1.024 187 T HN 1.101 nan 8.240 nan 0.000 0.477 188 V N 1.730 121.503 119.914 -0.235 0.000 3.096 188 V HA 0.836 4.956 4.120 0.000 0.000 0.319 188 V C -2.829 173.223 176.094 -0.069 0.000 1.082 188 V CA -3.218 58.993 62.300 -0.147 0.000 1.022 188 V CB 1.037 32.774 31.823 -0.143 0.000 1.103 188 V HN 0.340 nan 8.190 nan 0.000 0.455 189 P HA 0.262 nan 4.420 nan 0.000 0.269 189 P C 0.730 178.059 177.300 0.048 0.000 1.209 189 P CA 0.197 63.299 63.100 0.003 0.000 0.776 189 P CB 0.810 32.513 31.700 0.005 0.000 0.876 190 S N 1.394 117.126 115.700 0.053 0.000 2.359 190 S HA -0.188 4.282 4.470 0.000 0.000 0.224 190 S C 1.943 176.598 174.600 0.092 0.000 1.035 190 S CA 2.100 60.355 58.200 0.091 0.000 1.018 190 S CB -1.082 62.154 63.200 0.060 0.000 0.876 190 S HN 0.718 nan 8.310 nan 0.000 0.448 191 S N 1.487 117.220 115.700 0.055 0.000 2.440 191 S HA -0.158 4.312 4.470 0.000 0.000 0.240 191 S C 1.620 176.253 174.600 0.056 0.000 1.014 191 S CA 1.603 59.828 58.200 0.041 0.000 0.980 191 S CB -1.022 62.193 63.200 0.025 0.000 0.775 191 S HN 0.708 nan 8.310 nan 0.000 0.499 192 T N -4.450 110.156 114.554 0.088 0.000 3.145 192 T HA 0.382 4.732 4.350 0.000 0.000 0.255 192 T C -0.526 174.311 174.700 0.230 0.000 1.039 192 T CA -0.727 61.440 62.100 0.112 0.000 0.928 192 T CB -0.563 68.354 68.868 0.081 0.000 1.029 192 T HN 0.565 nan 8.240 nan 0.000 0.554 193 W N 1.180 122.471 121.300 -0.014 0.000 3.707 193 W HA 0.448 5.108 4.660 0.000 0.000 0.294 193 W C -2.992 173.524 176.519 -0.005 0.000 1.248 193 W CA -1.969 55.370 57.345 -0.009 0.000 1.217 193 W CB 1.544 30.993 29.460 -0.018 0.000 1.306 193 W HN -0.159 nan 8.180 nan 0.000 0.532 194 P HA 0.032 nan 4.420 nan 0.000 0.256 194 P C 0.963 178.027 177.300 -0.393 0.000 1.335 194 P CA 0.788 63.211 63.100 -1.129 0.000 0.808 194 P CB 0.465 31.474 31.700 -1.151 0.000 1.305 195 S N 0.054 115.660 115.700 -0.156 0.000 2.444 195 S HA -0.187 4.283 4.470 0.000 0.000 0.225 195 S C 1.059 175.654 174.600 -0.008 0.000 1.042 195 S CA 1.296 59.463 58.200 -0.056 0.000 1.132 195 S CB -0.620 62.579 63.200 -0.002 0.000 1.099 195 S HN 0.309 nan 8.310 nan 0.000 0.417 196 E N 1.798 122.036 120.200 0.063 0.000 2.318 196 E HA 0.311 4.661 4.350 0.000 0.000 0.265 196 E C -0.078 176.628 176.600 0.176 0.000 1.069 196 E CA -0.365 56.091 56.400 0.094 0.000 0.893 196 E CB 0.750 30.506 29.700 0.093 0.000 1.076 196 E HN 0.399 nan 8.360 nan 0.000 0.414 197 T N -0.139 114.512 114.554 0.162 0.000 2.909 197 T HA 0.575 4.925 4.350 0.000 0.000 0.289 197 T C -0.309 174.540 174.700 0.248 0.000 1.005 197 T CA -0.832 61.405 62.100 0.229 0.000 1.084 197 T CB 0.870 69.831 68.868 0.155 0.000 0.975 197 T HN 0.188 nan 8.240 nan 0.000 0.509 198 V N 3.013 123.112 119.914 0.309 0.000 2.525 198 V HA 0.701 4.821 4.120 0.000 0.000 0.299 198 V C 0.245 176.515 176.094 0.294 0.000 1.034 198 V CA -0.761 61.684 62.300 0.242 0.000 0.863 198 V CB 1.341 33.198 31.823 0.057 0.000 0.999 198 V HN 1.318 nan 8.190 nan 0.000 0.423 199 T N 0.690 115.419 114.554 0.292 0.000 2.900 199 T HA 0.554 4.904 4.350 0.000 0.000 0.295 199 T C -0.313 174.413 174.700 0.043 0.000 1.044 199 T CA -0.741 61.467 62.100 0.179 0.000 0.995 199 T CB 1.529 70.452 68.868 0.090 0.000 1.072 199 T HN 0.977 nan 8.240 nan 0.000 0.473 200 c N 3.325 121.738 118.600 -0.313 0.000 2.255 200 c HA 0.657 5.227 4.570 0.000 0.000 0.326 200 c C 0.127 173.937 174.090 -0.465 0.000 1.258 200 c CA -1.291 54.525 56.329 -0.855 0.000 1.676 200 c CB -1.019 40.617 42.510 -1.455 0.000 2.314 200 c HN 0.839 nan 8.230 nan 0.000 0.509 201 N N 2.323 120.793 118.700 -0.383 0.000 2.408 201 N HA 0.361 5.101 4.740 0.000 0.000 0.257 201 N C -0.748 174.606 175.510 -0.259 0.000 1.064 201 N CA -0.075 52.835 53.050 -0.233 0.000 0.952 201 N CB 1.884 40.281 38.487 -0.150 0.000 1.093 201 N HN 0.749 nan 8.380 nan 0.000 0.490 202 V N 1.088 120.871 119.914 -0.220 0.000 2.483 202 V HA 0.779 4.899 4.120 0.000 0.000 0.297 202 V C -0.829 175.165 176.094 -0.165 0.000 1.027 202 V CA -0.593 61.576 62.300 -0.218 0.000 0.855 202 V CB 1.121 32.793 31.823 -0.252 0.000 0.995 202 V HN 0.769 nan 8.190 nan 0.000 0.424 203 A N 4.915 127.644 122.820 -0.150 0.000 2.356 203 A HA 0.770 5.090 4.320 0.000 0.000 0.323 203 A C -0.788 176.751 177.584 -0.075 0.000 1.119 203 A CA -0.571 51.406 52.037 -0.100 0.000 0.790 203 A CB 1.238 20.190 19.000 -0.080 0.000 1.273 203 A HN 1.164 nan 8.150 nan 0.000 0.452 204 H N 3.399 122.365 119.070 -0.173 0.000 2.607 204 H HA 0.262 4.818 4.556 0.000 0.000 0.248 204 H C -2.048 173.214 175.328 -0.110 0.000 1.355 204 H CA -1.920 54.020 56.048 -0.181 0.000 1.524 204 H CB 1.501 31.140 29.762 -0.205 0.000 1.563 204 H HN 0.495 nan 8.280 nan 0.000 0.509 205 P HA -0.205 nan 4.420 nan 0.000 0.224 205 P C 0.913 178.094 177.300 -0.198 0.000 1.138 205 P CA 1.333 64.362 63.100 -0.119 0.000 0.780 205 P CB 0.318 31.979 31.700 -0.066 0.000 0.755 206 A N 0.803 123.378 122.820 -0.409 0.000 1.909 206 A HA 0.003 4.323 4.320 0.000 0.000 0.210 206 A C 2.249 179.630 177.584 -0.340 0.000 1.273 206 A CA 1.173 52.991 52.037 -0.366 0.000 0.654 206 A CB -1.024 17.753 19.000 -0.373 0.000 0.945 206 A HN 0.294 nan 8.150 nan 0.000 0.471 207 S N -0.141 115.238 115.700 -0.534 0.000 2.603 207 S HA 0.058 4.528 4.470 0.000 0.000 0.229 207 S C 0.702 175.212 174.600 -0.149 0.000 0.972 207 S CA 0.834 58.895 58.200 -0.232 0.000 0.935 207 S CB -0.611 62.517 63.200 -0.120 0.000 0.769 207 S HN 0.829 nan 8.310 nan 0.000 0.536 208 S N 1.309 116.901 115.700 -0.179 0.000 3.533 208 S HA -0.177 4.293 4.470 0.000 0.000 0.347 208 S C 0.642 175.199 174.600 -0.071 0.000 1.101 208 S CA 1.062 59.199 58.200 -0.105 0.000 1.009 208 S CB -2.578 60.579 63.200 -0.072 0.000 0.916 208 S HN 1.070 nan 8.310 nan 0.000 0.496 209 T N -1.438 113.075 114.554 -0.069 0.000 2.880 209 T HA 0.762 5.112 4.350 0.000 0.000 0.279 209 T C -0.410 174.269 174.700 -0.034 0.000 0.990 209 T CA -0.671 61.410 62.100 -0.032 0.000 0.938 209 T CB 2.001 70.868 68.868 -0.002 0.000 1.206 209 T HN 0.385 nan 8.240 nan 0.000 0.573 210 K N -0.059 120.321 120.400 -0.034 0.000 2.594 210 K HA 0.416 4.736 4.320 0.000 0.000 0.274 210 K C -1.982 174.586 176.600 -0.052 0.000 1.025 210 K CA -0.726 55.531 56.287 -0.050 0.000 1.010 210 K CB 1.539 34.010 32.500 -0.047 0.000 1.377 210 K HN 0.833 nan 8.250 nan 0.000 0.429 211 V N 1.117 120.987 119.914 -0.074 0.000 2.656 211 V HA 0.660 4.780 4.120 0.000 0.000 0.307 211 V C -1.290 174.751 176.094 -0.087 0.000 1.051 211 V CA -0.318 61.941 62.300 -0.069 0.000 0.893 211 V CB 1.894 33.675 31.823 -0.071 0.000 0.999 211 V HN 0.758 nan 8.190 nan 0.000 0.426 212 D N 4.091 124.454 120.400 -0.061 0.000 2.551 212 D HA 0.248 4.888 4.640 0.000 0.000 0.294 212 D C -0.325 175.953 176.300 -0.036 0.000 1.201 212 D CA -0.281 53.682 54.000 -0.063 0.000 0.941 212 D CB 1.450 42.227 40.800 -0.038 0.000 0.995 212 D HN 0.651 nan 8.370 nan 0.000 0.502 213 K N 1.804 122.172 120.400 -0.053 0.000 2.363 213 K HA 0.018 4.338 4.320 0.000 0.000 0.289 213 K C 0.072 176.688 176.600 0.027 0.000 1.063 213 K CA -0.312 55.971 56.287 -0.007 0.000 0.967 213 K CB 0.498 32.990 32.500 -0.013 0.000 0.987 213 K HN 0.013 nan 8.250 nan 0.000 0.473 214 K N 4.931 125.373 120.400 0.070 0.000 2.234 214 K HA 0.171 4.491 4.320 0.000 0.000 0.282 214 K C -0.745 175.958 176.600 0.170 0.000 1.039 214 K CA -0.632 55.729 56.287 0.123 0.000 0.928 214 K CB 0.489 33.057 32.500 0.114 0.000 1.039 214 K HN 0.461 nan 8.250 nan 0.000 0.470 215 I N 5.015 125.729 120.570 0.240 0.000 2.322 215 I HA 0.081 4.251 4.170 0.000 0.000 0.292 215 I C -0.379 176.004 176.117 0.444 0.000 1.060 215 I CA -0.209 61.266 61.300 0.291 0.000 1.309 215 I CB 1.150 39.288 38.000 0.229 0.000 1.415 215 I HN 0.249 nan 8.210 nan 0.000 0.492 216 V N 8.297 128.414 119.914 0.339 0.000 2.630 216 V HA 0.487 4.607 4.120 0.000 0.000 0.305 216 V C -1.751 174.521 176.094 0.297 0.000 1.046 216 V CA -1.561 60.902 62.300 0.272 0.000 0.934 216 V CB 1.559 33.464 31.823 0.137 0.000 1.003 216 V HN 0.572 nan 8.190 nan 0.000 0.451 217 P HA 0.247 nan 4.420 nan 0.000 0.281 217 P C -0.320 177.047 177.300 0.112 0.000 1.274 217 P CA -0.195 62.980 63.100 0.126 0.000 0.794 217 P CB 0.461 32.079 31.700 -0.138 0.000 1.201 218 R N 0.000 120.553 120.500 0.089 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 56.139 56.100 0.065 0.000 0.921 218 R CB 0.000 30.345 30.300 0.074 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535