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 2byp_1_D DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRXXM YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.919 176.870 0.082 0.000 1.165 0 L CA 0.000 54.879 54.840 0.064 0.000 0.813 0 L CB 0.000 42.082 42.059 0.038 0.000 0.961 1 H N -0.048 119.020 119.070 -0.004 0.000 2.278 1 H HA -0.270 4.286 4.556 0.000 0.000 0.287 1 H C 2.040 177.367 175.328 -0.002 0.000 1.107 1 H CA 2.789 58.835 56.048 -0.003 0.000 1.192 1 H CB -0.049 29.714 29.762 0.001 0.000 1.346 1 H HN 0.564 nan 8.280 nan 0.000 0.478 2 S N 0.147 115.920 115.700 0.121 0.000 2.348 2 S HA -0.246 4.224 4.470 0.000 0.000 0.221 2 S C 2.165 176.770 174.600 0.008 0.000 1.033 2 S CA 1.839 60.075 58.200 0.060 0.000 1.010 2 S CB -0.356 62.877 63.200 0.056 0.000 0.891 2 S HN 0.461 nan 8.310 nan 0.000 0.442 3 Q N 0.819 120.622 119.800 0.006 0.000 2.096 3 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 3 Q C 2.369 178.342 176.000 -0.045 0.000 0.993 3 Q CA 2.074 57.866 55.803 -0.019 0.000 0.862 3 Q CB -0.697 28.035 28.738 -0.009 0.000 0.915 3 Q HN 0.791 nan 8.270 nan 0.000 0.416 4 A N 0.453 123.243 122.820 -0.050 0.000 1.898 4 A HA -0.186 4.134 4.320 0.000 0.000 0.216 4 A C 1.772 179.316 177.584 -0.067 0.000 1.181 4 A CA 1.539 53.535 52.037 -0.068 0.000 0.620 4 A CB -0.537 18.407 19.000 -0.092 0.000 0.819 4 A HN 0.421 nan 8.150 nan 0.000 0.442 5 N N -0.208 118.460 118.700 -0.054 0.000 2.142 5 N HA -0.113 4.627 4.740 0.000 0.000 0.186 5 N C 1.618 177.086 175.510 -0.070 0.000 1.023 5 N CA 1.412 54.456 53.050 -0.010 0.000 0.852 5 N CB -0.476 38.030 38.487 0.031 0.000 0.998 5 N HN 0.409 nan 8.380 nan 0.000 0.424 6 L N 1.198 122.343 121.223 -0.131 0.000 2.056 6 L HA 0.041 4.381 4.340 0.000 0.000 0.207 6 L C 2.211 178.902 176.870 -0.299 0.000 1.078 6 L CA 1.271 55.954 54.840 -0.263 0.000 0.749 6 L CB -0.538 41.410 42.059 -0.185 0.000 0.901 6 L HN 0.056 nan 8.230 nan 0.000 0.433 7 M N -1.117 118.374 119.600 -0.181 0.000 2.082 7 M HA -0.243 4.237 4.480 0.000 0.000 0.258 7 M C 2.465 178.654 176.300 -0.185 0.000 1.069 7 M CA 1.761 56.964 55.300 -0.161 0.000 1.102 7 M CB -0.436 32.107 32.600 -0.095 0.000 1.336 7 M HN 0.210 nan 8.290 nan 0.000 0.404 8 R N 0.475 120.891 120.500 -0.141 0.000 2.073 8 R HA -0.166 4.174 4.340 0.000 0.000 0.234 8 R C 2.196 178.390 176.300 -0.178 0.000 1.134 8 R CA 1.496 57.541 56.100 -0.091 0.000 0.952 8 R CB -0.661 29.645 30.300 0.010 0.000 0.850 8 R HN 0.293 nan 8.270 nan 0.000 0.433 9 L N 1.789 122.796 121.223 -0.360 0.000 2.013 9 L HA -0.216 4.125 4.340 0.000 0.000 0.212 9 L C 1.912 178.229 176.870 -0.922 0.000 1.073 9 L CA 1.973 56.274 54.840 -0.898 0.000 0.753 9 L CB -0.344 40.916 42.059 -1.332 0.000 0.890 9 L HN 0.046 nan 8.230 nan 0.000 0.432 10 K N -1.226 118.649 120.400 -0.875 0.000 2.025 10 K HA -0.116 4.204 4.320 0.000 0.000 0.207 10 K C 2.337 178.521 176.600 -0.693 0.000 1.049 10 K CA 1.362 57.031 56.287 -1.030 0.000 0.933 10 K CB -0.391 31.722 32.500 -0.646 0.000 0.714 10 K HN 0.373 nan 8.250 nan 0.000 0.438 11 S N 1.126 116.620 115.700 -0.345 0.000 2.370 11 S HA -0.192 4.279 4.470 0.000 0.000 0.226 11 S C 1.412 175.923 174.600 -0.148 0.000 1.033 11 S CA 1.693 59.798 58.200 -0.158 0.000 1.011 11 S CB -0.289 62.853 63.200 -0.096 0.000 0.852 11 S HN 0.189 nan 8.310 nan 0.000 0.457 12 D N 1.295 121.575 120.400 -0.199 0.000 2.077 12 D HA -0.059 4.581 4.640 0.000 0.000 0.193 12 D C 2.029 178.242 176.300 -0.146 0.000 0.989 12 D CA 1.223 55.150 54.000 -0.122 0.000 0.831 12 D CB -0.661 40.104 40.800 -0.059 0.000 0.979 12 D HN 0.369 nan 8.370 nan 0.000 0.449 13 L N -0.468 120.553 121.223 -0.337 0.000 2.079 13 L HA -0.156 4.185 4.340 0.000 0.000 0.210 13 L C 2.411 179.299 176.870 0.029 0.000 1.081 13 L CA 1.096 55.788 54.840 -0.246 0.000 0.752 13 L CB -0.341 41.416 42.059 -0.502 0.000 0.896 13 L HN 0.059 nan 8.230 nan 0.000 0.433 14 F N -1.008 118.931 119.950 -0.019 0.000 2.315 14 F HA 0.015 4.543 4.527 0.000 0.000 0.284 14 F C 1.960 177.772 175.800 0.019 0.000 1.049 14 F CA 0.064 58.072 58.000 0.014 0.000 1.323 14 F CB -0.101 38.900 39.000 0.001 0.000 1.113 14 F HN 0.007 nan 8.300 nan 0.000 0.544 15 N N -0.263 118.541 118.700 0.174 0.000 2.412 15 N HA 0.080 4.820 4.740 0.000 0.000 0.184 15 N C 0.028 175.582 175.510 0.073 0.000 1.101 15 N CA 0.314 53.427 53.050 0.106 0.000 0.881 15 N CB 0.199 38.728 38.487 0.069 0.000 0.969 15 N HN 0.145 nan 8.380 nan 0.000 0.459 20 Y N 6.562 126.898 120.300 0.061 0.000 2.650 20 Y HA 0.324 4.875 4.550 0.001 0.000 0.342 20 Y C -1.097 174.781 175.900 -0.035 0.000 1.110 20 Y CA -0.700 57.394 58.100 -0.011 0.000 1.438 20 Y CB 0.625 39.059 38.460 -0.044 0.000 1.181 20 Y HN 0.405 nan 8.280 nan 0.000 0.526 21 P HA 0.181 nan 4.420 nan 0.000 0.249 21 P C 0.388 177.355 177.300 -0.554 0.000 1.241 21 P CA 1.094 63.980 63.100 -0.357 0.000 0.781 21 P CB -0.195 31.381 31.700 -0.207 0.000 1.088 22 G N 1.293 109.241 108.800 -1.419 0.000 2.756 22 G HA2 -0.120 3.840 3.960 0.000 0.000 0.678 22 G HA3 -0.120 3.840 3.960 0.000 0.000 0.678 22 G C -3.059 171.259 174.900 -0.971 0.000 1.349 22 G CA -0.718 43.604 45.100 -1.296 0.000 0.847 22 G HN 0.138 nan 8.290 nan 0.000 0.548 23 P HA 0.500 nan 4.420 nan 0.000 0.274 23 P C 0.252 177.437 177.300 -0.192 0.000 1.237 23 P CA 0.678 63.541 63.100 -0.394 0.000 0.793 23 P CB 1.402 32.824 31.700 -0.462 0.000 0.977 24 T N -3.123 111.377 114.554 -0.089 0.000 2.812 24 T HA 0.285 4.635 4.350 0.000 0.000 0.294 24 T C 0.967 175.674 174.700 0.012 0.000 1.159 24 T CA -0.825 61.279 62.100 0.007 0.000 1.008 24 T CB 1.586 70.454 68.868 -0.001 0.000 1.289 24 T HN 0.326 nan 8.240 nan 0.000 0.514 25 K N -0.110 120.313 120.400 0.038 0.000 2.147 25 K HA -0.135 4.185 4.320 0.000 0.000 0.205 25 K C 0.945 177.517 176.600 -0.047 0.000 1.049 25 K CA 1.770 58.062 56.287 0.008 0.000 0.936 25 K CB -0.339 32.172 32.500 0.019 0.000 0.722 25 K HN 0.556 nan 8.250 nan 0.000 0.446 26 D N 0.534 120.915 120.400 -0.032 0.000 2.194 26 D HA -0.094 4.546 4.640 0.000 0.000 0.204 26 D C 0.101 176.382 176.300 -0.033 0.000 0.964 26 D CA 1.081 55.058 54.000 -0.038 0.000 0.846 26 D CB 0.035 40.820 40.800 -0.024 0.000 0.962 26 D HN 0.210 nan 8.370 nan 0.000 0.490 27 D N 0.511 120.895 120.400 -0.027 0.000 2.502 27 D HA 0.174 4.814 4.640 0.000 0.000 0.301 27 D C -2.547 173.734 176.300 -0.033 0.000 1.202 27 D CA -2.011 51.976 54.000 -0.021 0.000 0.878 27 D CB 1.282 42.081 40.800 -0.002 0.000 1.062 27 D HN -0.074 nan 8.370 nan 0.000 0.499 28 P HA 0.265 nan 4.420 nan 0.000 0.274 28 P C -0.982 176.300 177.300 -0.030 0.000 1.246 28 P CA -0.763 62.318 63.100 -0.032 0.000 0.795 28 P CB 1.451 33.146 31.700 -0.009 0.000 1.006 29 L N 0.507 121.709 121.223 -0.035 0.000 2.408 29 L HA 0.454 4.794 4.340 0.000 0.000 0.268 29 L C -0.589 176.302 176.870 0.035 0.000 0.986 29 L CA -0.132 54.703 54.840 -0.008 0.000 0.820 29 L CB 1.996 44.018 42.059 -0.061 0.000 1.303 29 L HN 0.249 nan 8.230 nan 0.000 0.411 30 T N 3.792 118.388 114.554 0.071 0.000 2.767 30 T HA 0.561 4.912 4.350 0.000 0.000 0.288 30 T C -0.513 174.280 174.700 0.154 0.000 0.963 30 T CA -0.291 61.862 62.100 0.090 0.000 1.019 30 T CB 1.006 69.916 68.868 0.070 0.000 0.923 30 T HN 0.331 nan 8.240 nan 0.000 0.468 31 V N 4.329 124.330 119.914 0.145 0.000 2.417 31 V HA 0.402 4.522 4.120 0.000 0.000 0.291 31 V C 0.358 176.532 176.094 0.134 0.000 1.024 31 V CA -0.722 61.694 62.300 0.194 0.000 0.861 31 V CB 1.764 33.682 31.823 0.159 0.000 0.985 31 V HN 0.943 nan 8.190 nan 0.000 0.436 32 T N 6.520 121.155 114.554 0.134 0.000 2.767 32 T HA 0.632 4.982 4.350 0.000 0.000 0.284 32 T C -0.569 174.142 174.700 0.018 0.000 0.973 32 T CA -0.329 61.808 62.100 0.061 0.000 0.996 32 T CB 1.251 70.144 68.868 0.041 0.000 0.927 32 T HN 0.222 nan 8.240 nan 0.000 0.456 33 L N 2.737 123.930 121.223 -0.049 0.000 2.334 33 L HA 0.831 5.171 4.340 0.000 0.000 0.276 33 L C 0.364 177.078 176.870 -0.260 0.000 1.014 33 L CA 0.007 54.728 54.840 -0.197 0.000 0.815 33 L CB 1.747 43.680 42.059 -0.210 0.000 1.268 33 L HN 0.869 nan 8.230 nan 0.000 0.428 34 G N 2.250 110.785 108.800 -0.442 0.000 2.753 34 G HA2 0.571 4.531 3.960 0.000 0.000 0.297 34 G HA3 0.571 4.531 3.960 0.000 0.000 0.297 34 G C -1.838 172.727 174.900 -0.559 0.000 1.430 34 G CA -0.318 44.574 45.100 -0.347 0.000 1.040 34 G HN 0.174 nan 8.290 nan 0.000 0.530 35 F N 0.904 120.766 119.950 -0.148 0.000 2.458 35 F HA 0.494 5.021 4.527 0.000 0.000 0.336 35 F C 0.676 176.433 175.800 -0.073 0.000 1.114 35 F CA -0.587 57.311 58.000 -0.170 0.000 0.987 35 F CB 2.778 41.579 39.000 -0.332 0.000 1.130 35 F HN 0.218 nan 8.300 nan 0.000 0.458 36 T N 5.243 119.877 114.554 0.135 0.000 2.910 36 T HA 0.283 4.633 4.350 0.000 0.000 0.323 36 T C -0.514 174.224 174.700 0.063 0.000 1.091 36 T CA -0.369 61.766 62.100 0.058 0.000 0.960 36 T CB 0.124 68.984 68.868 -0.015 0.000 1.024 36 T HN 0.304 nan 8.240 nan 0.000 0.509 37 L N 3.907 125.195 121.223 0.109 0.000 2.361 37 L HA 0.333 4.673 4.340 0.000 0.000 0.278 37 L C 1.068 178.053 176.870 0.191 0.000 1.113 37 L CA 0.393 55.341 54.840 0.180 0.000 0.849 37 L CB 1.152 43.312 42.059 0.167 0.000 1.155 37 L HN 0.432 nan 8.230 nan 0.000 0.452 38 Q N 1.868 121.710 119.800 0.070 0.000 2.324 38 Q HA 0.246 4.586 4.340 0.000 0.000 0.207 38 Q C -0.556 175.299 176.000 -0.241 0.000 0.928 38 Q CA 0.732 56.473 55.803 -0.102 0.000 0.890 38 Q CB 0.502 29.121 28.738 -0.199 0.000 1.001 38 Q HN 0.774 nan 8.270 nan 0.000 0.517 39 D N -1.691 118.663 120.400 -0.077 0.000 2.745 39 D HA 0.240 4.880 4.640 0.000 0.000 0.221 39 D C -1.494 174.888 176.300 0.137 0.000 1.237 39 D CA -0.323 53.599 54.000 -0.130 0.000 0.781 39 D CB 1.225 41.953 40.800 -0.120 0.000 1.575 39 D HN -0.040 nan 8.370 nan 0.000 0.482 40 I N 3.865 124.580 120.570 0.242 0.000 2.291 40 I HA 0.146 4.316 4.170 0.000 0.000 0.292 40 I C 1.699 177.939 176.117 0.205 0.000 1.064 40 I CA -0.554 60.827 61.300 0.136 0.000 1.269 40 I CB 1.260 39.237 38.000 -0.039 0.000 1.418 40 I HN 0.326 nan 8.210 nan 0.000 0.485 41 V N 2.762 122.752 119.914 0.127 0.000 2.426 41 V HA 0.135 4.255 4.120 0.000 0.000 0.242 41 V C 0.750 176.959 176.094 0.191 0.000 1.036 41 V CA 0.754 63.138 62.300 0.140 0.000 1.044 41 V CB -0.512 31.350 31.823 0.066 0.000 0.688 41 V HN 0.722 nan 8.190 nan 0.000 0.462 42 K N 0.168 120.643 120.400 0.125 0.000 2.502 42 K HA 0.747 5.067 4.320 0.000 0.000 0.257 42 K C -1.544 175.063 176.600 0.012 0.000 0.938 42 K CA -0.165 56.198 56.287 0.126 0.000 0.819 42 K CB 2.288 34.832 32.500 0.075 0.000 1.333 42 K HN 0.366 nan 8.250 nan 0.000 0.434 43 A N 3.086 125.928 122.820 0.035 0.000 2.410 43 A HA 0.305 4.626 4.320 0.000 0.000 0.289 43 A C -1.592 176.010 177.584 0.029 0.000 1.200 43 A CA -0.619 51.395 52.037 -0.039 0.000 0.751 43 A CB 0.989 19.913 19.000 -0.125 0.000 1.161 43 A HN 0.681 nan 8.150 nan 0.000 0.459 44 D N 2.541 122.937 120.400 -0.007 0.000 2.412 44 D HA 0.271 4.911 4.640 0.000 0.000 0.224 44 D C 1.260 177.555 176.300 -0.009 0.000 1.093 44 D CA 0.396 54.398 54.000 0.003 0.000 0.850 44 D CB 1.373 42.168 40.800 -0.008 0.000 1.046 44 D HN 0.433 nan 8.370 nan 0.000 0.507 45 S N 1.428 117.132 115.700 0.007 0.000 2.562 45 S HA -0.107 4.364 4.470 0.000 0.000 0.221 45 S C 1.719 176.316 174.600 -0.005 0.000 0.975 45 S CA 0.661 58.860 58.200 -0.002 0.000 0.918 45 S CB -0.088 63.117 63.200 0.008 0.000 0.772 45 S HN 0.334 nan 8.310 nan 0.000 0.531 46 S N 1.696 117.395 115.700 -0.002 0.000 2.461 46 S HA -0.045 4.426 4.470 0.000 0.000 0.228 46 S C 1.673 176.267 174.600 -0.010 0.000 1.005 46 S CA 1.022 59.220 58.200 -0.004 0.000 0.942 46 S CB -0.792 62.409 63.200 0.001 0.000 0.776 46 S HN 0.757 nan 8.310 nan 0.000 0.514 47 T N -2.559 111.984 114.554 -0.017 0.000 3.043 47 T HA 0.302 4.652 4.350 0.000 0.000 0.272 47 T C 0.072 174.749 174.700 -0.038 0.000 0.990 47 T CA -0.190 61.895 62.100 -0.024 0.000 0.897 47 T CB -0.388 68.467 68.868 -0.023 0.000 1.111 47 T HN 0.225 nan 8.240 nan 0.000 0.529 48 N N 2.138 120.810 118.700 -0.046 0.000 2.727 48 N HA -0.127 4.613 4.740 0.000 0.000 0.251 48 N C -0.962 174.477 175.510 -0.119 0.000 1.040 48 N CA 0.827 53.834 53.050 -0.072 0.000 0.712 48 N CB -1.283 37.169 38.487 -0.058 0.000 0.912 48 N HN 0.760 nan 8.380 nan 0.000 0.545 49 E N -0.557 119.569 120.200 -0.124 0.000 2.222 49 E HA 0.623 4.974 4.350 0.000 0.000 0.267 49 E C -0.542 175.931 176.600 -0.212 0.000 0.884 49 E CA -0.834 55.461 56.400 -0.176 0.000 0.764 49 E CB 2.258 31.900 29.700 -0.097 0.000 1.169 49 E HN -0.033 nan 8.360 nan 0.000 0.413 50 V N 2.525 122.211 119.914 -0.381 0.000 2.680 50 V HA 0.320 4.440 4.120 0.000 0.000 0.309 50 V C -0.955 175.077 176.094 -0.103 0.000 1.052 50 V CA -0.897 61.225 62.300 -0.297 0.000 0.908 50 V CB 2.133 33.711 31.823 -0.407 0.000 1.001 50 V HN 0.634 nan 8.190 nan 0.000 0.431 51 D N 4.004 124.403 120.400 -0.002 0.000 2.344 51 D HA 0.634 5.274 4.640 0.000 0.000 0.239 51 D C -0.631 175.734 176.300 0.109 0.000 1.064 51 D CA -0.074 53.979 54.000 0.088 0.000 0.829 51 D CB 1.829 42.658 40.800 0.050 0.000 1.129 51 D HN 0.276 nan 8.370 nan 0.000 0.506 52 L N 1.075 122.404 121.223 0.177 0.000 2.334 52 L HA 0.647 4.987 4.340 0.000 0.000 0.273 52 L C -0.417 176.492 176.870 0.066 0.000 1.013 52 L CA -1.251 53.688 54.840 0.165 0.000 0.816 52 L CB 2.030 44.256 42.059 0.279 0.000 1.278 52 L HN -0.021 nan 8.230 nan 0.000 0.431 53 V N 2.431 122.372 119.914 0.046 0.000 2.448 53 V HA 0.525 4.645 4.120 0.000 0.000 0.295 53 V C -1.032 175.077 176.094 0.025 0.000 1.025 53 V CA -0.524 61.737 62.300 -0.065 0.000 0.859 53 V CB 1.280 33.073 31.823 -0.050 0.000 0.988 53 V HN 0.668 nan 8.190 nan 0.000 0.431 54 Y N 2.535 122.887 120.300 0.086 0.000 2.638 54 Y HA 0.698 5.248 4.550 0.000 0.000 0.335 54 Y C -1.466 174.580 175.900 0.244 0.000 1.155 54 Y CA -2.108 56.046 58.100 0.089 0.000 1.046 54 Y CB 1.230 39.775 38.460 0.141 0.000 1.303 54 Y HN 0.499 nan 8.280 nan 0.000 0.460 55 Y N 1.106 121.574 120.300 0.280 0.000 2.335 55 Y HA 0.328 4.878 4.550 0.000 0.000 0.339 55 Y C 0.107 176.107 175.900 0.168 0.000 0.987 55 Y CA -0.997 57.187 58.100 0.140 0.000 1.140 55 Y CB 1.669 40.151 38.460 0.037 0.000 1.173 55 Y HN 0.651 nan 8.280 nan 0.000 0.486 56 E N 4.782 125.124 120.200 0.238 0.000 2.055 56 E HA 0.133 4.484 4.350 0.000 0.000 0.274 56 E C -1.029 175.447 176.600 -0.205 0.000 0.949 56 E CA -0.555 55.779 56.400 -0.110 0.000 0.775 56 E CB 0.739 30.427 29.700 -0.021 0.000 1.097 56 E HN 0.666 nan 8.360 nan 0.000 0.404 57 Q N 3.377 123.025 119.800 -0.254 0.000 2.295 57 Q HA 0.149 4.489 4.340 0.000 0.000 0.259 57 Q C -0.619 175.293 176.000 -0.146 0.000 0.976 57 Q CA 0.177 55.880 55.803 -0.165 0.000 0.923 57 Q CB 1.328 29.997 28.738 -0.115 0.000 1.185 57 Q HN 0.472 nan 8.270 nan 0.000 0.410 58 Q N 2.507 122.302 119.800 -0.009 0.000 2.330 58 Q HA 0.526 4.866 4.340 0.000 0.000 0.269 58 Q C -0.887 175.258 176.000 0.241 0.000 1.022 58 Q CA -0.483 55.425 55.803 0.176 0.000 0.796 58 Q CB 2.310 31.271 28.738 0.372 0.000 1.271 58 Q HN 0.354 nan 8.270 nan 0.000 0.450 59 R N 1.900 122.555 120.500 0.258 0.000 2.628 59 R HA 0.678 5.018 4.340 0.000 0.000 0.288 59 R C -1.508 175.005 176.300 0.354 0.000 0.980 59 R CA -0.605 55.573 56.100 0.129 0.000 0.891 59 R CB 1.622 31.933 30.300 0.018 0.000 1.188 59 R HN 0.727 nan 8.270 nan 0.000 0.450 60 W N 0.680 122.008 121.300 0.048 0.000 2.989 60 W HA 0.532 5.192 4.660 0.001 0.000 0.344 60 W C -2.005 174.519 176.519 0.008 0.000 1.233 60 W CA -1.046 56.328 57.345 0.048 0.000 1.187 60 W CB 1.036 30.571 29.460 0.125 0.000 1.443 60 W HN 0.287 nan 8.180 nan 0.000 0.573 61 K N 2.073 122.563 120.400 0.149 0.000 2.507 61 K HA 0.621 4.942 4.320 0.000 0.000 0.251 61 K C -1.796 174.826 176.600 0.037 0.000 0.943 61 K CA -0.643 55.638 56.287 -0.010 0.000 0.794 61 K CB 1.420 33.895 32.500 -0.042 0.000 1.188 61 K HN 0.705 nan 8.250 nan 0.000 0.428 62 L N 4.101 125.309 121.223 -0.025 0.000 2.333 62 L HA 0.322 4.662 4.340 0.000 0.000 0.280 62 L C 0.773 177.591 176.870 -0.087 0.000 1.004 62 L CA -0.975 53.800 54.840 -0.109 0.000 0.820 62 L CB 1.614 43.531 42.059 -0.237 0.000 1.247 62 L HN 0.679 nan 8.230 nan 0.000 0.416 63 N N 0.780 119.433 118.700 -0.078 0.000 2.137 63 N HA -0.193 4.547 4.740 0.000 0.000 0.190 63 N C 1.828 177.332 175.510 -0.010 0.000 1.017 63 N CA 1.743 54.769 53.050 -0.040 0.000 0.859 63 N CB -0.077 38.395 38.487 -0.025 0.000 1.002 63 N HN 0.731 nan 8.380 nan 0.000 0.428 64 S N -0.437 115.247 115.700 -0.028 0.000 2.537 64 S HA -0.004 4.467 4.470 0.000 0.000 0.240 64 S C 1.468 176.119 174.600 0.084 0.000 0.981 64 S CA 0.560 58.776 58.200 0.026 0.000 0.948 64 S CB -0.290 62.919 63.200 0.014 0.000 0.759 64 S HN 0.282 nan 8.310 nan 0.000 0.531 65 L N 0.074 121.349 121.223 0.087 0.000 2.693 65 L HA 0.392 4.732 4.340 0.000 0.000 0.235 65 L C 0.599 177.636 176.870 0.277 0.000 1.127 65 L CA -0.196 54.764 54.840 0.200 0.000 0.914 65 L CB -0.114 42.047 42.059 0.170 0.000 1.193 65 L HN 0.281 nan 8.230 nan 0.000 0.502 66 M N 0.260 119.948 119.600 0.146 0.000 2.240 66 M HA 0.164 4.645 4.480 0.000 0.000 0.333 66 M C -0.662 175.812 176.300 0.290 0.000 1.110 66 M CA 0.404 55.751 55.300 0.078 0.000 1.173 66 M CB 0.554 33.149 32.600 -0.008 0.000 1.458 66 M HN 0.123 nan 8.290 nan 0.000 0.458 67 W N 0.673 122.025 121.300 0.087 0.000 3.137 67 W HA 0.491 5.151 4.660 0.000 0.000 0.324 67 W C -1.799 174.832 176.519 0.188 0.000 1.253 67 W CA -1.049 56.370 57.345 0.124 0.000 1.183 67 W CB 0.469 29.945 29.460 0.026 0.000 1.424 67 W HN 0.408 nan 8.180 nan 0.000 0.566 68 D N 2.712 123.346 120.400 0.389 0.000 2.316 68 D HA 0.303 4.943 4.640 0.000 0.000 0.245 68 D C -1.431 175.110 176.300 0.401 0.000 1.171 68 D CA -2.389 51.760 54.000 0.248 0.000 0.856 68 D CB 1.868 42.777 40.800 0.180 0.000 1.090 68 D HN 0.082 nan 8.370 nan 0.000 0.476 69 P HA -0.105 nan 4.420 nan 0.000 0.218 69 P C 0.921 178.338 177.300 0.196 0.000 1.148 69 P CA 0.821 64.071 63.100 0.249 0.000 0.822 69 P CB 0.265 31.934 31.700 -0.052 0.000 0.784 70 N N -0.349 118.414 118.700 0.104 0.000 2.453 70 N HA -0.111 4.629 4.740 0.000 0.000 0.183 70 N C 1.287 176.805 175.510 0.013 0.000 1.041 70 N CA 0.849 53.929 53.050 0.051 0.000 0.900 70 N CB -0.159 38.341 38.487 0.022 0.000 0.961 70 N HN 0.397 nan 8.380 nan 0.000 0.443 71 E N -0.581 119.626 120.200 0.011 0.000 2.481 71 E HA -0.054 4.296 4.350 0.000 0.000 0.195 71 E C -0.160 176.122 176.600 -0.530 0.000 1.047 71 E CA 0.504 56.758 56.400 -0.244 0.000 0.867 71 E CB 0.216 29.733 29.700 -0.304 0.000 0.858 71 E HN 0.430 nan 8.360 nan 0.000 0.513 72 Y N -0.611 119.717 120.300 0.047 0.000 2.720 72 Y HA 0.279 4.830 4.550 0.000 0.000 0.264 72 Y C 0.777 176.688 175.900 0.018 0.000 0.989 72 Y CA -0.338 57.758 58.100 -0.006 0.000 1.100 72 Y CB 1.301 39.721 38.460 -0.067 0.000 1.196 72 Y HN 0.013 nan 8.280 nan 0.000 0.631 73 G N 1.732 110.599 108.800 0.111 0.000 2.249 73 G HA2 -0.434 3.526 3.960 0.000 0.000 0.273 73 G HA3 -0.434 3.526 3.960 0.000 0.000 0.273 73 G C 0.519 175.490 174.900 0.118 0.000 1.036 73 G CA 0.841 46.005 45.100 0.106 0.000 0.824 73 G HN 0.708 nan 8.290 nan 0.000 0.504 74 N N -1.998 116.775 118.700 0.123 0.000 2.741 74 N HA -0.198 4.542 4.740 0.000 0.000 0.251 74 N C 0.406 175.995 175.510 0.131 0.000 1.112 74 N CA 1.296 54.404 53.050 0.097 0.000 0.750 74 N CB -1.526 36.992 38.487 0.052 0.000 1.119 74 N HN 0.864 nan 8.380 nan 0.000 0.561 75 I N 0.762 121.456 120.570 0.206 0.000 2.587 75 I HA 0.004 4.174 4.170 0.000 0.000 0.284 75 I C 1.673 178.047 176.117 0.429 0.000 1.134 75 I CA 0.969 62.420 61.300 0.252 0.000 1.410 75 I CB 0.638 38.739 38.000 0.168 0.000 1.392 75 I HN 0.366 nan 8.210 nan 0.000 0.545 76 T N 0.346 115.097 114.554 0.327 0.000 2.985 76 T HA 0.170 4.520 4.350 0.000 0.000 0.254 76 T C 0.072 175.031 174.700 0.432 0.000 1.021 76 T CA -0.333 61.918 62.100 0.252 0.000 0.957 76 T CB 0.118 69.009 68.868 0.038 0.000 1.047 76 T HN 0.691 nan 8.240 nan 0.000 0.511 77 D N 0.624 121.317 120.400 0.488 0.000 2.623 77 D HA 0.487 5.127 4.640 0.000 0.000 0.241 77 D C -1.151 175.397 176.300 0.413 0.000 1.241 77 D CA -0.805 53.448 54.000 0.421 0.000 0.788 77 D CB 1.793 42.698 40.800 0.175 0.000 1.413 77 D HN 0.336 nan 8.370 nan 0.000 0.429 78 F N -1.674 118.379 119.950 0.172 0.000 2.668 78 F HA 0.730 5.257 4.527 0.000 0.000 0.309 78 F C -1.521 174.312 175.800 0.055 0.000 1.117 78 F CA -1.134 56.894 58.000 0.048 0.000 0.951 78 F CB 1.361 40.311 39.000 -0.083 0.000 1.323 78 F HN 0.145 nan 8.300 nan 0.000 0.451 79 R N 0.969 121.573 120.500 0.174 0.000 2.532 79 R HA 0.777 5.117 4.340 0.000 0.000 0.295 79 R C -0.858 175.591 176.300 0.249 0.000 0.968 79 R CA -0.690 55.463 56.100 0.089 0.000 0.916 79 R CB 1.942 32.286 30.300 0.074 0.000 1.124 79 R HN 0.911 nan 8.270 nan 0.000 0.463 80 T N -0.055 114.604 114.554 0.175 0.000 2.853 80 T HA 0.234 4.584 4.350 0.000 0.000 0.311 80 T C -0.896 173.856 174.700 0.086 0.000 1.307 80 T CA -0.593 61.641 62.100 0.225 0.000 1.019 80 T CB 1.434 70.591 68.868 0.481 0.000 1.264 80 T HN 0.493 nan 8.240 nan 0.000 0.497 81 S N 1.667 117.398 115.700 0.052 0.000 2.626 81 S HA 0.237 4.707 4.470 0.000 0.000 0.303 81 S C 1.669 176.216 174.600 -0.087 0.000 1.256 81 S CA 0.332 58.524 58.200 -0.012 0.000 1.069 81 S CB -0.002 63.185 63.200 -0.023 0.000 0.807 81 S HN 0.905 nan 8.310 nan 0.000 0.500 82 A N 5.113 127.851 122.820 -0.137 0.000 2.076 82 A HA 0.059 4.380 4.320 0.000 0.000 0.220 82 A C 2.327 179.765 177.584 -0.242 0.000 1.160 82 A CA 1.728 53.575 52.037 -0.317 0.000 0.653 82 A CB -1.083 17.515 19.000 -0.669 0.000 0.801 82 A HN 1.260 nan 8.150 nan 0.000 0.455 83 A N -0.145 122.579 122.820 -0.160 0.000 2.067 83 A HA -0.104 4.216 4.320 0.000 0.000 0.219 83 A C 1.503 178.992 177.584 -0.158 0.000 1.158 83 A CA 1.530 53.488 52.037 -0.130 0.000 0.661 83 A CB -0.355 18.595 19.000 -0.085 0.000 0.801 83 A HN 0.443 nan 8.150 nan 0.000 0.452 84 D N -0.211 120.048 120.400 -0.234 0.000 2.312 84 D HA 0.074 4.714 4.640 0.000 0.000 0.211 84 D C 0.911 176.949 176.300 -0.437 0.000 0.964 84 D CA 0.874 54.611 54.000 -0.439 0.000 0.877 84 D CB -0.065 40.275 40.800 -0.766 0.000 0.924 84 D HN 0.746 nan 8.370 nan 0.000 0.515 85 I N -4.421 116.027 120.570 -0.204 0.000 3.002 85 I HA 0.480 4.650 4.170 0.000 0.000 0.310 85 I C -0.616 175.580 176.117 0.132 0.000 1.087 85 I CA -1.475 59.829 61.300 0.006 0.000 1.017 85 I CB 1.834 39.892 38.000 0.098 0.000 1.226 85 I HN -0.231 nan 8.210 nan 0.000 0.443 86 W N 4.052 125.415 121.300 0.104 0.000 2.181 86 W HA 0.488 5.148 4.660 0.000 0.000 0.335 86 W C -0.381 176.180 176.519 0.070 0.000 1.310 86 W CA 0.760 58.176 57.345 0.119 0.000 1.226 86 W CB 0.874 30.512 29.460 0.296 0.000 1.155 86 W HN 0.778 nan 8.180 nan 0.000 0.565 87 T N 4.609 118.641 114.554 -0.870 0.000 2.909 87 T HA 0.548 4.898 4.350 0.000 0.000 0.299 87 T C -2.607 171.017 174.700 -1.793 0.000 1.073 87 T CA -2.069 59.387 62.100 -1.074 0.000 0.999 87 T CB 1.692 70.265 68.868 -0.492 0.000 1.098 87 T HN 0.337 nan 8.240 nan 0.000 0.477 88 P HA 0.240 nan 4.420 nan 0.000 0.274 88 P C -0.371 176.701 177.300 -0.381 0.000 1.237 88 P CA -0.192 62.346 63.100 -0.937 0.000 0.793 88 P CB 0.600 32.000 31.700 -0.501 0.000 0.977 89 D N 1.304 121.644 120.400 -0.101 0.000 2.881 89 D HA 0.068 4.708 4.640 0.000 0.000 0.240 89 D C 0.175 176.575 176.300 0.167 0.000 1.249 89 D CA -0.307 53.724 54.000 0.051 0.000 0.839 89 D CB -0.540 40.358 40.800 0.163 0.000 1.042 89 D HN 0.060 nan 8.370 nan 0.000 0.475 90 I N 1.243 121.902 120.570 0.148 0.000 2.533 90 I HA 0.148 4.318 4.170 0.000 0.000 0.284 90 I C 0.423 176.722 176.117 0.302 0.000 1.109 90 I CA 0.204 61.659 61.300 0.258 0.000 1.412 90 I CB 0.433 38.566 38.000 0.222 0.000 1.396 90 I HN -0.029 nan 8.210 nan 0.000 0.543 91 T N 4.995 119.783 114.554 0.391 0.000 2.916 91 T HA 0.562 4.912 4.350 0.000 0.000 0.298 91 T C -0.035 174.832 174.700 0.278 0.000 1.031 91 T CA -0.619 61.649 62.100 0.280 0.000 0.993 91 T CB 1.925 70.882 68.868 0.148 0.000 1.045 91 T HN 0.675 nan 8.240 nan 0.000 0.454 92 A N 1.885 124.708 122.820 0.006 0.000 2.491 92 A HA 0.359 4.680 4.320 0.000 0.000 0.261 92 A C 0.278 177.816 177.584 -0.076 0.000 1.101 92 A CA 0.011 51.784 52.037 -0.441 0.000 0.772 92 A CB -0.261 18.441 19.000 -0.498 0.000 1.043 92 A HN 0.944 nan 8.150 nan 0.000 0.501 93 Y N 1.920 122.122 120.300 -0.162 0.000 2.516 93 Y HA -0.027 4.524 4.550 0.000 0.000 0.291 93 Y C 1.950 177.874 175.900 0.041 0.000 1.131 93 Y CA 1.552 59.680 58.100 0.047 0.000 1.281 93 Y CB 0.371 38.864 38.460 0.056 0.000 1.013 93 Y HN 0.731 nan 8.280 nan 0.000 0.554 94 S N -1.746 114.015 115.700 0.101 0.000 2.902 94 S HA 0.205 4.675 4.470 0.000 0.000 0.250 94 S C 0.260 174.932 174.600 0.120 0.000 1.046 94 S CA -0.372 57.895 58.200 0.112 0.000 1.069 94 S CB -0.684 62.601 63.200 0.141 0.000 0.967 94 S HN 0.172 nan 8.310 nan 0.000 0.530 95 S N 1.629 117.369 115.700 0.067 0.000 2.566 95 S HA 0.254 4.725 4.470 0.000 0.000 0.280 95 S C 1.006 175.637 174.600 0.051 0.000 1.343 95 S CA 0.521 58.767 58.200 0.077 0.000 1.036 95 S CB 0.687 63.901 63.200 0.022 0.000 0.866 95 S HN 0.718 nan 8.310 nan 0.000 0.526 96 T N -0.820 113.764 114.554 0.050 0.000 3.043 96 T HA 0.383 4.733 4.350 0.000 0.000 0.272 96 T C 0.303 175.006 174.700 0.006 0.000 0.990 96 T CA -0.627 61.485 62.100 0.019 0.000 0.897 96 T CB -0.147 68.727 68.868 0.010 0.000 1.111 96 T HN 0.761 nan 8.240 nan 0.000 0.529 97 R N 0.921 121.426 120.500 0.009 0.000 2.680 97 R HA 0.536 4.877 4.340 0.000 0.000 0.269 97 R C -3.294 173.001 176.300 -0.009 0.000 1.026 97 R CA -2.057 54.041 56.100 -0.002 0.000 0.889 97 R CB 0.606 30.909 30.300 0.006 0.000 1.241 97 R HN 0.003 nan 8.270 nan 0.000 0.463 98 P HA 0.007 nan 4.420 nan 0.000 0.265 98 P C -0.289 177.005 177.300 -0.010 0.000 1.193 98 P CA -0.263 62.819 63.100 -0.030 0.000 0.765 98 P CB 0.425 32.103 31.700 -0.037 0.000 0.823 99 V N 4.053 123.966 119.914 -0.002 0.000 2.673 99 V HA -0.043 4.078 4.120 0.000 0.000 0.303 99 V C 0.764 176.855 176.094 -0.005 0.000 1.046 99 V CA 0.405 62.713 62.300 0.014 0.000 1.126 99 V CB -0.146 31.708 31.823 0.052 0.000 0.934 99 V HN 0.515 nan 8.190 nan 0.000 0.487 100 Q N 2.658 122.448 119.800 -0.018 0.000 2.256 100 Q HA 0.532 4.873 4.340 0.000 0.000 0.257 100 Q C -0.981 174.997 176.000 -0.036 0.000 0.936 100 Q CA -0.649 55.140 55.803 -0.024 0.000 0.903 100 Q CB 2.257 30.980 28.738 -0.026 0.000 1.263 100 Q HN 0.612 nan 8.270 nan 0.000 0.440 101 V N 4.438 124.337 119.914 -0.026 0.000 2.465 101 V HA 0.156 4.276 4.120 0.000 0.000 0.279 101 V C 0.622 176.694 176.094 -0.036 0.000 1.045 101 V CA -0.105 62.177 62.300 -0.030 0.000 0.938 101 V CB 1.064 32.884 31.823 -0.005 0.000 0.986 101 V HN 0.767 nan 8.190 nan 0.000 0.467 102 L N 3.552 124.744 121.223 -0.051 0.000 2.766 102 L HA 0.275 4.615 4.340 0.000 0.000 0.242 102 L C 0.718 177.554 176.870 -0.057 0.000 1.136 102 L CA 0.165 54.977 54.840 -0.047 0.000 0.933 102 L CB 0.404 42.439 42.059 -0.040 0.000 1.241 102 L HN 0.771 nan 8.230 nan 0.000 0.522 103 S N -1.652 114.006 115.700 -0.070 0.000 2.632 103 S HA 0.713 5.183 4.470 0.000 0.000 0.289 103 S C -2.798 171.777 174.600 -0.042 0.000 1.115 103 S CA -1.469 56.679 58.200 -0.087 0.000 0.889 103 S CB 1.509 64.606 63.200 -0.171 0.000 1.116 103 S HN -0.231 nan 8.310 nan 0.000 0.486 104 P HA 0.142 nan 4.420 nan 0.000 0.266 104 P C -0.864 176.476 177.300 0.068 0.000 1.193 104 P CA -0.030 63.078 63.100 0.014 0.000 0.770 104 P CB 0.201 31.905 31.700 0.008 0.000 0.836 105 Q N 2.511 122.386 119.800 0.125 0.000 2.655 105 Q HA 0.397 4.737 4.340 0.000 0.000 0.228 105 Q C -0.290 175.842 176.000 0.221 0.000 1.186 105 Q CA 0.138 56.115 55.803 0.291 0.000 1.004 105 Q CB 0.319 29.191 28.738 0.224 0.000 1.242 105 Q HN 0.476 nan 8.270 nan 0.000 0.558 106 I N 0.506 121.235 120.570 0.265 0.000 2.582 106 I HA 0.670 4.840 4.170 0.000 0.000 0.292 106 I C -0.448 175.796 176.117 0.211 0.000 1.066 106 I CA -1.092 60.295 61.300 0.146 0.000 1.053 106 I CB 2.149 40.200 38.000 0.085 0.000 1.241 106 I HN 0.298 nan 8.210 nan 0.000 0.421 107 A N 5.331 128.201 122.820 0.084 0.000 2.322 107 A HA 0.885 5.205 4.320 0.000 0.000 0.327 107 A C -0.899 176.654 177.584 -0.051 0.000 1.134 107 A CA -0.581 51.487 52.037 0.051 0.000 0.831 107 A CB 1.692 20.648 19.000 -0.073 0.000 1.288 107 A HN 0.416 nan 8.150 nan 0.000 0.472 108 V N 1.263 121.114 119.914 -0.106 0.000 2.417 108 V HA 0.489 4.609 4.120 0.000 0.000 0.291 108 V C -0.560 175.370 176.094 -0.272 0.000 1.024 108 V CA -0.443 61.755 62.300 -0.169 0.000 0.861 108 V CB 1.289 33.052 31.823 -0.101 0.000 0.985 108 V HN 0.617 nan 8.190 nan 0.000 0.436 109 V N 3.986 123.643 119.914 -0.428 0.000 2.448 109 V HA 0.606 4.726 4.120 0.000 0.000 0.295 109 V C 0.367 176.365 176.094 -0.160 0.000 1.025 109 V CA -0.468 61.591 62.300 -0.402 0.000 0.859 109 V CB 2.024 33.460 31.823 -0.644 0.000 0.988 109 V HN 1.001 nan 8.190 nan 0.000 0.431 110 T N -0.630 113.856 114.554 -0.113 0.000 2.943 110 T HA 0.387 4.738 4.350 0.000 0.000 0.284 110 T C 1.125 175.533 174.700 -0.487 0.000 1.015 110 T CA 0.048 62.080 62.100 -0.114 0.000 1.042 110 T CB 1.104 69.876 68.868 -0.160 0.000 1.055 110 T HN 0.910 nan 8.240 nan 0.000 0.500 111 H N 0.150 118.646 119.070 -0.958 0.000 2.489 111 H HA -0.060 4.496 4.556 0.000 0.000 0.295 111 H C 1.369 176.144 175.328 -0.922 0.000 1.082 111 H CA 1.589 56.513 56.048 -1.875 0.000 1.295 111 H CB -0.294 28.550 29.762 -1.531 0.000 1.380 111 H HN 0.682 nan 8.280 nan 0.000 0.548 112 D N 0.220 119.992 120.400 -1.047 0.000 2.352 112 D HA 0.022 4.663 4.640 0.000 0.000 0.232 112 D C 1.675 177.758 176.300 -0.361 0.000 1.055 112 D CA 0.646 54.261 54.000 -0.641 0.000 0.891 112 D CB -0.543 39.915 40.800 -0.570 0.000 0.897 112 D HN 0.706 nan 8.370 nan 0.000 0.529 113 G N 0.125 108.732 108.800 -0.322 0.000 2.176 113 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 113 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 113 G C 0.299 175.095 174.900 -0.173 0.000 0.979 113 G CA 0.408 45.417 45.100 -0.152 0.000 0.641 113 G HN 0.833 nan 8.290 nan 0.000 0.530 114 S N -0.661 114.898 115.700 -0.234 0.000 2.562 114 S HA 0.760 5.230 4.470 0.000 0.000 0.275 114 S C -0.020 174.372 174.600 -0.346 0.000 1.281 114 S CA -0.241 57.800 58.200 -0.265 0.000 1.045 114 S CB 2.729 65.796 63.200 -0.221 0.000 0.962 114 S HN 1.064 nan 8.310 nan 0.000 0.503 115 V N 3.426 123.004 119.914 -0.560 0.000 2.680 115 V HA 0.657 4.777 4.120 0.000 0.000 0.309 115 V C -0.338 175.347 176.094 -0.681 0.000 1.052 115 V CA -0.784 61.083 62.300 -0.723 0.000 0.908 115 V CB 1.560 32.677 31.823 -1.177 0.000 1.001 115 V HN 1.046 nan 8.190 nan 0.000 0.431 116 M N 5.550 124.897 119.600 -0.421 0.000 2.259 116 M HA 0.760 5.240 4.480 0.000 0.000 0.304 116 M C -2.123 174.141 176.300 -0.059 0.000 1.019 116 M CA -0.247 54.915 55.300 -0.230 0.000 0.922 116 M CB 1.781 34.295 32.600 -0.143 0.000 1.600 116 M HN 0.568 nan 8.290 nan 0.000 0.433 117 F N 6.617 126.483 119.950 -0.140 0.000 2.557 117 F HA 0.700 5.227 4.527 0.000 0.000 0.316 117 F C -1.875 173.931 175.800 0.009 0.000 1.141 117 F CA -1.352 56.636 58.000 -0.021 0.000 0.922 117 F CB 1.491 40.570 39.000 0.131 0.000 1.194 117 F HN 0.593 nan 8.300 nan 0.000 0.443 118 I N 8.250 128.579 120.570 -0.402 0.000 2.782 118 I HA 0.254 4.424 4.170 0.000 0.000 0.279 118 I C -2.447 173.356 176.117 -0.522 0.000 1.247 118 I CA -1.648 59.422 61.300 -0.384 0.000 1.062 118 I CB 1.108 38.991 38.000 -0.196 0.000 1.421 118 I HN 0.317 nan 8.210 nan 0.000 0.558 119 P HA 0.194 nan 4.420 nan 0.000 0.271 119 P C -0.237 176.938 177.300 -0.207 0.000 1.226 119 P CA -0.027 62.798 63.100 -0.458 0.000 0.765 119 P CB 1.314 32.753 31.700 -0.434 0.000 0.835 120 A N 4.381 127.087 122.820 -0.190 0.000 2.331 120 A HA 0.433 4.754 4.320 0.000 0.000 0.283 120 A C 0.011 177.541 177.584 -0.091 0.000 1.142 120 A CA -0.185 51.812 52.037 -0.066 0.000 0.812 120 A CB 0.293 19.225 19.000 -0.114 0.000 1.074 120 A HN 0.605 nan 8.150 nan 0.000 0.497 121 Q N 0.286 119.979 119.800 -0.178 0.000 2.379 121 Q HA 0.449 4.789 4.340 0.000 0.000 0.278 121 Q C -0.825 174.948 176.000 -0.379 0.000 1.068 121 Q CA -0.661 54.976 55.803 -0.277 0.000 0.816 121 Q CB 2.876 31.427 28.738 -0.312 0.000 1.387 121 Q HN 0.787 nan 8.270 nan 0.000 0.413 122 R N 2.099 122.476 120.500 -0.206 0.000 2.338 122 R HA 0.558 4.898 4.340 0.000 0.000 0.317 122 R C -1.680 174.577 176.300 -0.072 0.000 0.968 122 R CA -0.613 55.402 56.100 -0.143 0.000 0.849 122 R CB 0.755 31.016 30.300 -0.064 0.000 1.128 122 R HN 0.522 nan 8.270 nan 0.000 0.448 123 L N 2.930 124.149 121.223 -0.006 0.000 2.356 123 L HA 0.444 4.784 4.340 0.000 0.000 0.277 123 L C -1.218 175.769 176.870 0.196 0.000 0.996 123 L CA 0.020 54.934 54.840 0.124 0.000 0.822 123 L CB 2.313 44.530 42.059 0.263 0.000 1.256 123 L HN 0.509 nan 8.230 nan 0.000 0.413 124 S N 5.466 121.264 115.700 0.164 0.000 2.457 124 S HA 0.759 5.229 4.470 0.000 0.000 0.289 124 S C -0.740 174.004 174.600 0.239 0.000 1.163 124 S CA -0.336 57.959 58.200 0.158 0.000 1.078 124 S CB 0.353 63.590 63.200 0.062 0.000 0.987 124 S HN 0.527 nan 8.310 nan 0.000 0.482 125 F N 0.304 120.257 119.950 0.005 0.000 2.664 125 F HA 0.682 5.209 4.527 0.000 0.000 0.317 125 F C -0.900 174.900 175.800 0.000 0.000 1.108 125 F CA -1.645 56.353 58.000 -0.003 0.000 0.957 125 F CB 1.034 40.028 39.000 -0.011 0.000 1.365 125 F HN 0.262 nan 8.300 nan 0.000 0.475 126 M N 3.056 122.607 119.600 -0.081 0.000 2.194 126 M HA 0.378 4.858 4.480 0.000 0.000 0.347 126 M C -0.960 175.171 176.300 -0.281 0.000 1.439 126 M CA -0.044 55.169 55.300 -0.145 0.000 1.131 126 M CB 0.556 33.158 32.600 0.004 0.000 1.733 126 M HN 0.688 nan 8.290 nan 0.000 0.467 127 c N 3.681 122.079 118.600 -0.335 0.000 2.947 127 c HA 0.256 4.826 4.570 0.000 0.000 0.401 127 c C -1.205 172.798 174.090 -0.145 0.000 1.019 127 c CA -0.952 55.214 56.329 -0.271 0.000 1.230 127 c CB 1.415 43.632 42.510 -0.488 0.000 1.644 127 c HN 0.865 nan 8.230 nan 0.000 0.523 128 D N 6.662 127.020 120.400 -0.070 0.000 2.365 128 D HA 0.332 4.972 4.640 0.000 0.000 0.237 128 D C -1.364 174.910 176.300 -0.043 0.000 1.190 128 D CA -1.706 52.264 54.000 -0.049 0.000 0.867 128 D CB 1.454 42.233 40.800 -0.035 0.000 1.050 128 D HN 0.501 nan 8.370 nan 0.000 0.491 129 P HA 0.045 nan 4.420 nan 0.000 0.255 129 P C -0.144 177.099 177.300 -0.095 0.000 1.301 129 P CA -0.236 62.830 63.100 -0.058 0.000 0.817 129 P CB -0.187 31.517 31.700 0.007 0.000 1.259 130 T N 0.805 115.319 114.554 -0.068 0.000 2.905 130 T HA 0.265 4.615 4.350 0.000 0.000 0.299 130 T C 1.537 176.183 174.700 -0.091 0.000 1.024 130 T CA 1.591 63.655 62.100 -0.060 0.000 1.151 130 T CB -0.226 68.616 68.868 -0.043 0.000 0.987 130 T HN 0.391 nan 8.240 nan 0.000 0.535 131 G N 1.899 110.653 108.800 -0.076 0.000 2.175 131 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 131 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 131 G C 1.058 175.889 174.900 -0.115 0.000 0.982 131 G CA 0.200 45.248 45.100 -0.087 0.000 0.641 131 G HN 0.706 nan 8.290 nan 0.000 0.527 132 V N 2.004 121.837 119.914 -0.135 0.000 2.594 132 V HA -0.008 4.112 4.120 0.000 0.000 0.253 132 V C 1.916 178.010 176.094 0.000 0.000 1.069 132 V CA 2.700 64.920 62.300 -0.132 0.000 1.082 132 V CB -0.150 31.622 31.823 -0.084 0.000 0.680 132 V HN 0.671 nan 8.190 nan 0.000 0.469 133 D N 0.062 120.468 120.400 0.010 0.000 2.690 133 D HA 0.120 4.761 4.640 0.000 0.000 0.236 133 D C 0.302 176.603 176.300 0.000 0.000 1.218 133 D CA 0.604 54.617 54.000 0.022 0.000 0.829 133 D CB 0.020 40.837 40.800 0.028 0.000 1.009 133 D HN 0.571 nan 8.370 nan 0.000 0.482 134 S N -2.039 113.652 115.700 -0.014 0.000 2.651 134 S HA 0.296 4.766 4.470 0.000 0.000 0.279 134 S C 0.802 175.390 174.600 -0.020 0.000 1.148 134 S CA -0.806 57.383 58.200 -0.018 0.000 0.837 134 S CB 2.425 65.609 63.200 -0.027 0.000 1.138 134 S HN -0.048 nan 8.310 nan 0.000 0.478 135 E N 0.646 120.837 120.200 -0.016 0.000 2.085 135 E HA -0.204 4.147 4.350 0.000 0.000 0.194 135 E C 1.542 178.129 176.600 -0.021 0.000 0.994 135 E CA 1.889 58.281 56.400 -0.014 0.000 0.801 135 E CB -0.056 29.638 29.700 -0.011 0.000 0.743 135 E HN 0.733 nan 8.360 nan 0.000 0.453 136 E N 0.001 120.183 120.200 -0.030 0.000 2.274 136 E HA 0.016 4.366 4.350 0.000 0.000 0.194 136 E C 1.272 177.833 176.600 -0.065 0.000 0.996 136 E CA 0.819 57.195 56.400 -0.039 0.000 0.840 136 E CB -0.422 29.256 29.700 -0.037 0.000 0.772 136 E HN 0.285 nan 8.360 nan 0.000 0.491 137 G N 1.220 109.969 108.800 -0.085 0.000 2.741 137 G HA2 -0.031 3.929 3.960 0.000 0.000 0.222 137 G HA3 -0.031 3.929 3.960 0.000 0.000 0.222 137 G C -0.237 174.517 174.900 -0.243 0.000 1.364 137 G CA 0.005 45.012 45.100 -0.156 0.000 0.866 137 G HN 0.712 nan 8.290 nan 0.000 0.555 138 A N -1.203 121.328 122.820 -0.482 0.000 2.311 138 A HA 0.946 5.266 4.320 0.000 0.000 0.334 138 A C 0.247 177.578 177.584 -0.421 0.000 1.139 138 A CA 0.600 52.319 52.037 -0.529 0.000 0.830 138 A CB 1.600 20.104 19.000 -0.826 0.000 1.234 138 A HN 1.642 nan 8.150 nan 0.000 0.483 139 T N 0.525 114.974 114.554 -0.175 0.000 2.879 139 T HA 0.541 4.892 4.350 0.000 0.000 0.290 139 T C -0.824 173.944 174.700 0.114 0.000 0.993 139 T CA -0.196 61.911 62.100 0.010 0.000 0.975 139 T CB 0.625 69.499 68.868 0.009 0.000 0.981 139 T HN 0.759 nan 8.240 nan 0.000 0.439 140 c N 2.137 120.896 118.600 0.265 0.000 2.848 140 c HA 1.029 5.599 4.570 0.000 0.000 0.317 140 c C -0.022 174.228 174.090 0.267 0.000 1.260 140 c CA -0.787 55.721 56.329 0.297 0.000 1.656 140 c CB 1.235 44.038 42.510 0.488 0.000 2.174 140 c HN 1.073 nan 8.230 nan 0.000 0.479 141 A N 0.535 123.524 122.820 0.281 0.000 2.486 141 A HA 0.857 5.177 4.320 0.000 0.000 0.300 141 A C -1.519 176.143 177.584 0.131 0.000 1.048 141 A CA -0.455 51.669 52.037 0.145 0.000 0.696 141 A CB 1.580 20.633 19.000 0.087 0.000 1.278 141 A HN 1.435 nan 8.150 nan 0.000 0.405 142 V N 2.264 122.136 119.914 -0.071 0.000 2.733 142 V HA 0.533 4.653 4.120 0.000 0.000 0.306 142 V C -1.033 174.959 176.094 -0.170 0.000 1.084 142 V CA -0.712 61.477 62.300 -0.185 0.000 0.905 142 V CB 1.919 33.390 31.823 -0.587 0.000 1.010 142 V HN 0.892 nan 8.190 nan 0.000 0.424 143 K N 5.832 126.143 120.400 -0.149 0.000 2.172 143 K HA 0.551 4.871 4.320 0.000 0.000 0.276 143 K C -1.384 175.095 176.600 -0.202 0.000 1.013 143 K CA -0.102 56.130 56.287 -0.092 0.000 0.913 143 K CB 1.434 33.871 32.500 -0.104 0.000 1.055 143 K HN 0.558 nan 8.250 nan 0.000 0.461 144 F N 0.459 120.447 119.950 0.064 0.000 2.469 144 F HA 0.588 5.116 4.527 0.000 0.000 0.332 144 F C 0.853 176.737 175.800 0.139 0.000 1.103 144 F CA -0.290 57.819 58.000 0.181 0.000 0.979 144 F CB 2.299 41.428 39.000 0.216 0.000 1.137 144 F HN 0.634 nan 8.300 nan 0.000 0.463 145 G N 0.369 109.428 108.800 0.432 0.000 2.495 145 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 145 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 145 G C -1.539 173.655 174.900 0.490 0.000 1.397 145 G CA -0.882 44.420 45.100 0.337 0.000 0.790 145 G HN 0.609 nan 8.290 nan 0.000 0.486 146 S N -0.791 115.140 115.700 0.385 0.000 2.573 146 S HA 0.105 4.576 4.470 0.000 0.000 0.277 146 S C 0.953 175.847 174.600 0.490 0.000 1.346 146 S CA -0.021 58.428 58.200 0.415 0.000 1.034 146 S CB 0.324 63.761 63.200 0.394 0.000 0.879 146 S HN 0.564 nan 8.310 nan 0.000 0.528 147 W N 3.642 125.062 121.300 0.199 0.000 2.523 147 W HA 0.040 4.700 4.660 0.000 0.000 0.278 147 W C 1.260 177.822 176.519 0.073 0.000 1.236 147 W CA 1.301 58.703 57.345 0.094 0.000 1.306 147 W CB 0.159 29.608 29.460 -0.017 0.000 1.101 147 W HN 0.711 nan 8.180 nan 0.000 0.577 148 V N -3.801 116.150 119.914 0.062 0.000 3.485 148 V HA 0.278 4.398 4.120 0.000 0.000 0.280 148 V C -0.598 175.388 176.094 -0.181 0.000 1.495 148 V CA -0.194 62.016 62.300 -0.151 0.000 1.018 148 V CB -0.696 30.962 31.823 -0.275 0.000 0.818 148 V HN -0.079 nan 8.190 nan 0.000 0.436 149 Y N 2.801 123.186 120.300 0.143 0.000 2.330 149 Y HA 0.729 5.279 4.550 0.001 0.000 0.336 149 Y C 1.157 177.105 175.900 0.081 0.000 1.036 149 Y CA -0.110 58.059 58.100 0.115 0.000 1.125 149 Y CB 1.641 40.177 38.460 0.127 0.000 1.194 149 Y HN 0.319 nan 8.280 nan 0.000 0.469 150 S N 0.774 116.565 115.700 0.151 0.000 2.626 150 S HA 0.239 4.709 4.470 0.000 0.000 0.257 150 S C 1.532 176.045 174.600 -0.145 0.000 1.288 150 S CA -0.221 57.862 58.200 -0.194 0.000 0.980 150 S CB 0.788 63.687 63.200 -0.502 0.000 0.975 150 S HN 0.929 nan 8.310 nan 0.000 0.577 151 G N -0.719 107.868 108.800 -0.355 0.000 2.509 151 G HA2 -0.031 3.930 3.960 0.000 0.000 0.218 151 G HA3 -0.031 3.930 3.960 0.000 0.000 0.218 151 G C 0.917 175.819 174.900 0.005 0.000 1.124 151 G CA 0.075 45.062 45.100 -0.190 0.000 0.776 151 G HN 0.721 nan 8.290 nan 0.000 0.547 152 F N 0.101 119.975 119.950 -0.126 0.000 2.661 152 F HA 0.123 4.650 4.527 0.000 0.000 0.298 152 F C 2.472 178.252 175.800 -0.034 0.000 1.137 152 F CA 0.339 58.300 58.000 -0.066 0.000 1.454 152 F CB 0.429 39.395 39.000 -0.058 0.000 1.103 152 F HN 0.279 nan 8.300 nan 0.000 0.577 153 E N -0.016 120.278 120.200 0.156 0.000 2.288 153 E HA 0.214 4.565 4.350 0.000 0.000 0.200 153 E C 0.203 176.781 176.600 -0.035 0.000 0.880 153 E CA 0.299 56.741 56.400 0.071 0.000 0.971 153 E CB 0.860 30.678 29.700 0.196 0.000 0.954 153 E HN 0.153 nan 8.360 nan 0.000 0.489 154 I N 2.324 122.901 120.570 0.012 0.000 2.411 154 I HA 0.167 4.337 4.170 0.000 0.000 0.284 154 I C -1.014 175.131 176.117 0.047 0.000 1.012 154 I CA -0.775 60.533 61.300 0.013 0.000 1.119 154 I CB 1.491 39.517 38.000 0.045 0.000 1.261 154 I HN -0.052 nan 8.210 nan 0.000 0.448 155 D N 6.975 127.403 120.400 0.047 0.000 2.336 155 D HA 0.237 4.877 4.640 0.000 0.000 0.249 155 D C -0.880 175.453 176.300 0.056 0.000 1.213 155 D CA -0.189 53.839 54.000 0.046 0.000 0.870 155 D CB 1.006 41.836 40.800 0.051 0.000 1.076 155 D HN 0.176 nan 8.370 nan 0.000 0.483 156 L N 4.470 125.725 121.223 0.052 0.000 2.289 156 L HA 0.456 4.796 4.340 0.000 0.000 0.285 156 L C -0.138 176.762 176.870 0.049 0.000 1.049 156 L CA -0.077 54.801 54.840 0.065 0.000 0.804 156 L CB 0.686 42.792 42.059 0.079 0.000 1.195 156 L HN 0.489 nan 8.230 nan 0.000 0.428 157 K N 1.286 121.715 120.400 0.049 0.000 2.495 157 K HA 0.802 5.122 4.320 0.000 0.000 0.268 157 K C -1.185 175.430 176.600 0.025 0.000 1.008 157 K CA -0.809 55.499 56.287 0.035 0.000 0.882 157 K CB 1.554 34.073 32.500 0.031 0.000 1.443 157 K HN 0.494 nan 8.250 nan 0.000 0.447 158 T N -2.218 112.347 114.554 0.019 0.000 2.885 158 T HA 0.285 4.636 4.350 0.000 0.000 0.285 158 T C -0.208 174.495 174.700 0.006 0.000 1.019 158 T CA -0.671 61.433 62.100 0.006 0.000 1.010 158 T CB 1.461 70.339 68.868 0.016 0.000 1.022 158 T HN 0.498 nan 8.240 nan 0.000 0.466 159 D N 0.671 121.069 120.400 -0.003 0.000 2.249 159 D HA 0.133 4.773 4.640 0.000 0.000 0.205 159 D C 0.692 176.993 176.300 0.002 0.000 0.962 159 D CA 1.010 55.010 54.000 -0.001 0.000 0.860 159 D CB 0.529 41.325 40.800 -0.006 0.000 0.955 159 D HN 0.689 nan 8.370 nan 0.000 0.505 160 T N -0.179 114.377 114.554 0.003 0.000 2.900 160 T HA 0.170 4.520 4.350 0.000 0.000 0.303 160 T C -0.543 174.165 174.700 0.013 0.000 1.142 160 T CA -0.761 61.343 62.100 0.007 0.000 1.007 160 T CB 1.770 70.641 68.868 0.006 0.000 1.156 160 T HN -0.148 nan 8.240 nan 0.000 0.490 161 D N 2.047 122.456 120.400 0.014 0.000 2.340 161 D HA 0.027 4.667 4.640 0.000 0.000 0.220 161 D C 0.105 176.416 176.300 0.017 0.000 1.039 161 D CA 0.148 54.159 54.000 0.018 0.000 0.866 161 D CB 0.269 41.078 40.800 0.016 0.000 0.913 161 D HN 0.296 nan 8.370 nan 0.000 0.523 162 Q N 1.100 120.909 119.800 0.015 0.000 2.322 162 Q HA 0.278 4.618 4.340 0.000 0.000 0.256 162 Q C -0.076 175.936 176.000 0.019 0.000 0.960 162 Q CA -0.645 55.166 55.803 0.012 0.000 0.934 162 Q CB 2.001 30.744 28.738 0.009 0.000 1.200 162 Q HN 0.017 nan 8.270 nan 0.000 0.435 163 V N 2.507 122.432 119.914 0.019 0.000 2.763 163 V HA -0.102 4.018 4.120 0.000 0.000 0.306 163 V C 0.536 176.647 176.094 0.028 0.000 1.059 163 V CA -0.033 62.287 62.300 0.033 0.000 1.138 163 V CB 0.709 32.538 31.823 0.011 0.000 0.940 163 V HN 0.655 nan 8.190 nan 0.000 0.489 164 D N 4.078 124.502 120.400 0.040 0.000 2.338 164 D HA 0.168 4.809 4.640 0.000 0.000 0.255 164 D C 0.477 176.803 176.300 0.043 0.000 1.237 164 D CA 0.194 54.215 54.000 0.034 0.000 0.883 164 D CB 0.562 41.381 40.800 0.031 0.000 1.087 164 D HN 0.444 nan 8.370 nan 0.000 0.485 165 L N 2.851 124.097 121.223 0.039 0.000 2.728 165 L HA 0.060 4.400 4.340 0.000 0.000 0.238 165 L C 2.008 178.930 176.870 0.086 0.000 1.143 165 L CA -0.049 54.828 54.840 0.063 0.000 0.937 165 L CB -0.010 42.054 42.059 0.009 0.000 1.225 165 L HN 0.364 nan 8.230 nan 0.000 0.507 166 S N -1.862 113.873 115.700 0.058 0.000 2.507 166 S HA -0.059 4.411 4.470 0.000 0.000 0.235 166 S C 1.482 176.118 174.600 0.059 0.000 0.988 166 S CA 0.835 59.067 58.200 0.054 0.000 0.944 166 S CB -0.056 63.166 63.200 0.038 0.000 0.762 166 S HN 0.304 nan 8.310 nan 0.000 0.526 167 S N -0.112 115.620 115.700 0.053 0.000 2.593 167 S HA 0.314 4.784 4.470 0.000 0.000 0.236 167 S C -0.203 174.427 174.600 0.050 0.000 0.991 167 S CA -0.737 57.478 58.200 0.026 0.000 0.963 167 S CB -0.231 62.932 63.200 -0.062 0.000 0.865 167 S HN 0.631 nan 8.310 nan 0.000 0.488 168 Y N 2.734 123.040 120.300 0.010 0.000 2.610 168 Y HA 0.119 4.669 4.550 0.000 0.000 0.332 168 Y C 0.102 176.065 175.900 0.105 0.000 1.201 168 Y CA -0.693 57.434 58.100 0.045 0.000 1.465 168 Y CB 0.150 38.633 38.460 0.038 0.000 1.283 168 Y HN 0.290 nan 8.280 nan 0.000 0.563 169 Y N 6.510 126.410 120.300 -0.666 0.000 2.605 169 Y HA 0.229 4.779 4.550 0.000 0.000 0.336 169 Y C 0.969 176.765 175.900 -0.174 0.000 1.111 169 Y CA -0.545 57.332 58.100 -0.372 0.000 1.422 169 Y CB 0.436 38.663 38.460 -0.388 0.000 1.193 169 Y HN 0.796 nan 8.280 nan 0.000 0.526 170 A N 3.599 126.289 122.820 -0.216 0.000 2.019 170 A HA -0.124 4.196 4.320 0.000 0.000 0.219 170 A C 1.791 179.120 177.584 -0.426 0.000 1.164 170 A CA 1.836 53.750 52.037 -0.205 0.000 0.644 170 A CB -0.390 18.555 19.000 -0.092 0.000 0.805 170 A HN 0.640 nan 8.150 nan 0.000 0.449 171 S N -0.191 114.895 115.700 -1.024 0.000 2.561 171 S HA 0.242 4.712 4.470 0.000 0.000 0.245 171 S C 0.558 174.683 174.600 -0.791 0.000 1.001 171 S CA 0.022 57.734 58.200 -0.813 0.000 1.002 171 S CB -0.150 62.710 63.200 -0.567 0.000 0.805 171 S HN 0.520 nan 8.310 nan 0.000 0.458 172 S N 1.656 116.964 115.700 -0.653 0.000 2.569 172 S HA 0.087 4.557 4.470 0.000 0.000 0.274 172 S C 1.417 175.974 174.600 -0.070 0.000 1.353 172 S CA -0.152 57.987 58.200 -0.101 0.000 1.023 172 S CB 0.408 63.655 63.200 0.078 0.000 0.876 172 S HN 0.203 nan 8.310 nan 0.000 0.540 173 K N 1.521 121.874 120.400 -0.078 0.000 2.283 173 K HA 0.002 4.323 4.320 0.000 0.000 0.202 173 K C -0.381 175.859 176.600 -0.601 0.000 1.048 173 K CA 1.090 57.148 56.287 -0.381 0.000 0.948 173 K CB -0.225 31.939 32.500 -0.561 0.000 0.742 173 K HN 0.641 nan 8.250 nan 0.000 0.458 174 Y N 1.364 121.770 120.300 0.177 0.000 2.376 174 Y HA 0.175 4.726 4.550 0.000 0.000 0.340 174 Y C 0.235 176.289 175.900 0.255 0.000 0.965 174 Y CA -1.366 56.875 58.100 0.235 0.000 1.078 174 Y CB 1.334 39.977 38.460 0.304 0.000 1.193 174 Y HN -0.016 nan 8.280 nan 0.000 0.452 175 E N 2.697 123.073 120.200 0.294 0.000 2.283 175 E HA 0.466 4.816 4.350 0.000 0.000 0.271 175 E C -0.949 175.709 176.600 0.096 0.000 1.031 175 E CA -0.777 55.727 56.400 0.173 0.000 0.868 175 E CB 1.423 31.182 29.700 0.098 0.000 1.094 175 E HN 0.364 nan 8.360 nan 0.000 0.401 176 I N 3.634 124.127 120.570 -0.129 0.000 2.325 176 I HA 0.048 4.218 4.170 0.000 0.000 0.291 176 I C 0.919 177.001 176.117 -0.058 0.000 1.019 176 I CA -0.342 60.863 61.300 -0.158 0.000 1.302 176 I CB 0.782 38.518 38.000 -0.440 0.000 1.401 176 I HN 0.765 nan 8.210 nan 0.000 0.485 177 L N 4.515 125.745 121.223 0.011 0.000 2.298 177 L HA 0.080 4.421 4.340 0.000 0.000 0.209 177 L C 0.632 177.500 176.870 -0.004 0.000 1.084 177 L CA 0.517 55.361 54.840 0.006 0.000 0.816 177 L CB -0.128 41.942 42.059 0.017 0.000 0.967 177 L HN 0.784 nan 8.230 nan 0.000 0.460 178 S N -1.072 114.629 115.700 0.002 0.000 2.552 178 S HA 0.778 5.248 4.470 0.000 0.000 0.272 178 S C -1.072 173.525 174.600 -0.005 0.000 1.150 178 S CA -0.437 57.760 58.200 -0.006 0.000 0.849 178 S CB 2.256 65.459 63.200 0.004 0.000 1.113 178 S HN 0.078 nan 8.310 nan 0.000 0.458 179 A N 1.599 124.408 122.820 -0.018 0.000 2.429 179 A HA 0.849 5.169 4.320 0.000 0.000 0.289 179 A C -0.271 177.303 177.584 -0.017 0.000 1.043 179 A CA -0.308 51.715 52.037 -0.024 0.000 0.722 179 A CB 1.143 20.113 19.000 -0.050 0.000 1.243 179 A HN 1.788 nan 8.150 nan 0.000 0.415 180 T N -0.105 114.440 114.554 -0.015 0.000 2.907 180 T HA 0.729 5.080 4.350 0.000 0.000 0.292 180 T C -0.744 173.952 174.700 -0.007 0.000 1.043 180 T CA -0.659 61.439 62.100 -0.003 0.000 1.003 180 T CB 1.616 70.486 68.868 0.004 0.000 1.084 180 T HN 0.904 nan 8.240 nan 0.000 0.483 181 Q N 0.906 120.717 119.800 0.018 0.000 2.490 181 Q HA 0.532 4.872 4.340 0.000 0.000 0.255 181 Q C -1.425 174.604 176.000 0.048 0.000 0.997 181 Q CA -0.830 55.001 55.803 0.046 0.000 0.709 181 Q CB 1.227 30.036 28.738 0.118 0.000 1.255 181 Q HN 0.596 nan 8.270 nan 0.000 0.486 182 T N 2.097 116.677 114.554 0.043 0.000 2.809 182 T HA 0.347 4.697 4.350 0.000 0.000 0.284 182 T C -0.467 174.256 174.700 0.038 0.000 0.992 182 T CA -0.682 61.439 62.100 0.034 0.000 0.957 182 T CB 1.401 70.283 68.868 0.023 0.000 0.942 182 T HN 0.527 nan 8.240 nan 0.000 0.439 183 R N 2.861 123.380 120.500 0.033 0.000 2.522 183 R HA 0.133 4.474 4.340 0.000 0.000 0.284 183 R C -0.454 175.855 176.300 0.014 0.000 1.032 183 R CA 0.368 56.484 56.100 0.027 0.000 1.049 183 R CB 0.311 30.624 30.300 0.023 0.000 0.956 183 R HN 0.621 nan 8.270 nan 0.000 0.422 184 Q N 2.721 122.524 119.800 0.005 0.000 2.356 184 Q HA 0.431 4.771 4.340 0.000 0.000 0.270 184 Q C -1.388 174.592 176.000 -0.034 0.000 1.058 184 Q CA -1.022 54.776 55.803 -0.010 0.000 0.802 184 Q CB 3.003 31.733 28.738 -0.013 0.000 1.303 184 Q HN 0.314 nan 8.270 nan 0.000 0.444 185 V N 2.610 122.499 119.914 -0.042 0.000 2.448 185 V HA 0.357 4.477 4.120 0.000 0.000 0.295 185 V C -0.492 175.539 176.094 -0.106 0.000 1.025 185 V CA -0.651 61.596 62.300 -0.090 0.000 0.859 185 V CB 1.551 33.338 31.823 -0.060 0.000 0.988 185 V HN 0.741 nan 8.190 nan 0.000 0.431 186 Q N 3.066 122.739 119.800 -0.212 0.000 2.416 186 Q HA 0.740 5.080 4.340 0.000 0.000 0.279 186 Q C -1.533 174.162 176.000 -0.509 0.000 1.101 186 Q CA -1.042 54.614 55.803 -0.245 0.000 0.830 186 Q CB 2.404 30.973 28.738 -0.282 0.000 1.402 186 Q HN 0.771 nan 8.270 nan 0.000 0.445 187 H N -0.602 118.302 119.070 -0.276 0.000 2.622 187 H HA 0.448 5.004 4.556 0.000 0.000 0.363 187 H C -1.409 173.740 175.328 -0.298 0.000 1.151 187 H CA -0.465 55.421 56.048 -0.269 0.000 1.184 187 H CB 1.058 30.747 29.762 -0.121 0.000 1.643 187 H HN 0.443 nan 8.280 nan 0.000 0.531 188 Y N -0.009 120.374 120.300 0.138 0.000 2.361 188 Y HA 0.147 4.697 4.550 0.001 0.000 0.332 188 Y C 1.617 177.558 175.900 0.069 0.000 1.101 188 Y CA -0.872 57.258 58.100 0.048 0.000 1.137 188 Y CB 1.672 40.106 38.460 -0.044 0.000 1.207 188 Y HN 0.765 nan 8.280 nan 0.000 0.463 189 S N -0.594 115.225 115.700 0.199 0.000 2.419 189 S HA -0.207 4.263 4.470 0.000 0.000 0.233 189 S C 1.831 176.494 174.600 0.104 0.000 1.016 189 S CA 1.077 59.347 58.200 0.117 0.000 0.974 189 S CB -1.207 62.039 63.200 0.078 0.000 0.786 189 S HN 0.904 nan 8.310 nan 0.000 0.492 190 C N 0.410 119.778 119.300 0.113 0.000 2.419 190 C HA 0.321 4.781 4.460 0.000 0.000 0.283 190 C C 1.080 176.135 174.990 0.108 0.000 1.373 190 C CA -1.136 57.935 59.018 0.088 0.000 1.781 190 C CB -2.155 25.626 27.740 0.068 0.000 1.886 190 C HN 0.633 nan 8.230 nan 0.000 0.520 191 C N 0.671 120.062 119.300 0.150 0.000 2.686 191 C HA 0.481 4.941 4.460 0.000 0.000 0.318 191 C C -1.137 173.949 174.990 0.160 0.000 1.160 191 C CA -0.601 58.517 59.018 0.167 0.000 1.396 191 C CB 1.818 29.702 27.740 0.240 0.000 1.924 191 C HN 0.278 nan 8.230 nan 0.000 0.471 192 P HA -0.030 nan 4.420 nan 0.000 0.220 192 P C 0.008 177.298 177.300 -0.018 0.000 1.152 192 P CA 1.071 64.246 63.100 0.124 0.000 0.812 192 P CB 0.233 32.043 31.700 0.182 0.000 0.792 193 E N 2.808 122.858 120.200 -0.250 0.000 2.452 193 E HA 0.107 4.458 4.350 0.000 0.000 0.261 193 E C -2.077 174.050 176.600 -0.789 0.000 0.987 193 E CA -1.783 54.062 56.400 -0.925 0.000 0.926 193 E CB -1.072 28.147 29.700 -0.803 0.000 0.934 193 E HN 0.344 nan 8.360 nan 0.000 0.452 194 P HA 0.089 nan 4.420 nan 0.000 0.279 194 P C -1.186 175.579 177.300 -0.892 0.000 1.239 194 P CA -0.232 62.287 63.100 -0.968 0.000 0.789 194 P CB 0.376 31.703 31.700 -0.620 0.000 0.933 195 Y N 1.892 121.871 120.300 -0.536 0.000 2.328 195 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 195 Y C 0.560 176.303 175.900 -0.261 0.000 0.966 195 Y CA -0.534 57.370 58.100 -0.327 0.000 1.136 195 Y CB 1.300 39.572 38.460 -0.313 0.000 1.170 195 Y HN 0.135 nan 8.280 nan 0.000 0.470 196 I N 4.605 125.134 120.570 -0.069 0.000 2.406 196 I HA 0.351 4.521 4.170 0.000 0.000 0.290 196 I C -0.947 175.160 176.117 -0.016 0.000 0.999 196 I CA -0.640 60.626 61.300 -0.056 0.000 1.124 196 I CB 1.341 39.313 38.000 -0.048 0.000 1.289 196 I HN 0.524 nan 8.210 nan 0.000 0.441 197 D N 5.499 125.885 120.400 -0.024 0.000 2.350 197 D HA 0.480 5.120 4.640 0.000 0.000 0.238 197 D C -0.691 175.638 176.300 0.047 0.000 0.989 197 D CA -0.415 53.581 54.000 -0.008 0.000 0.921 197 D CB 2.947 43.703 40.800 -0.073 0.000 1.297 197 D HN 0.035 nan 8.370 nan 0.000 0.490 198 V N 1.974 121.958 119.914 0.118 0.000 2.357 198 V HA 0.213 4.333 4.120 0.000 0.000 0.284 198 V C -0.034 176.166 176.094 0.177 0.000 1.018 198 V CA -0.789 61.599 62.300 0.145 0.000 0.841 198 V CB 1.083 33.018 31.823 0.186 0.000 0.991 198 V HN 0.382 nan 8.190 nan 0.000 0.437 199 N N 4.231 122.989 118.700 0.097 0.000 2.420 199 N HA 0.321 5.061 4.740 0.000 0.000 0.249 199 N C -0.837 174.695 175.510 0.037 0.000 1.033 199 N CA -0.383 52.706 53.050 0.065 0.000 0.944 199 N CB 1.201 39.705 38.487 0.029 0.000 1.113 199 N HN 0.603 nan 8.380 nan 0.000 0.502 200 L N 5.190 126.418 121.223 0.008 0.000 2.260 200 L HA 0.465 4.805 4.340 0.000 0.000 0.289 200 L C -1.197 175.623 176.870 -0.082 0.000 1.057 200 L CA -0.372 54.398 54.840 -0.117 0.000 0.811 200 L CB 0.749 42.605 42.059 -0.338 0.000 1.184 200 L HN 0.270 nan 8.230 nan 0.000 0.429 201 V N 6.284 126.173 119.914 -0.042 0.000 2.378 201 V HA 0.477 4.597 4.120 0.000 0.000 0.288 201 V C -0.351 175.756 176.094 0.022 0.000 1.016 201 V CA -0.640 61.666 62.300 0.010 0.000 0.840 201 V CB 1.628 33.465 31.823 0.024 0.000 0.994 201 V HN 0.500 nan 8.190 nan 0.000 0.431 202 V N 5.428 125.388 119.914 0.078 0.000 2.448 202 V HA 0.482 4.602 4.120 0.000 0.000 0.295 202 V C -0.076 176.175 176.094 0.261 0.000 1.025 202 V CA -0.934 61.437 62.300 0.118 0.000 0.859 202 V CB 1.801 33.661 31.823 0.062 0.000 0.988 202 V HN 0.794 nan 8.190 nan 0.000 0.431 203 K N 5.722 126.242 120.400 0.199 0.000 2.235 203 K HA 0.740 5.060 4.320 0.000 0.000 0.266 203 K C -1.004 175.742 176.600 0.244 0.000 0.980 203 K CA -0.264 56.125 56.287 0.169 0.000 0.849 203 K CB 1.682 34.214 32.500 0.052 0.000 1.098 203 K HN 0.671 nan 8.250 nan 0.000 0.445 204 F N -0.052 119.897 119.950 -0.000 0.000 2.662 204 F HA 0.661 5.188 4.527 0.000 0.000 0.312 204 F C -0.871 174.968 175.800 0.064 0.000 1.113 204 F CA -1.383 56.632 58.000 0.023 0.000 0.951 204 F CB 1.515 40.533 39.000 0.030 0.000 1.344 204 F HN 0.438 nan 8.300 nan 0.000 0.462 205 R N 0.135 120.765 120.500 0.217 0.000 2.764 205 R HA 0.461 4.801 4.340 0.000 0.000 0.270 205 R C -1.677 174.808 176.300 0.308 0.000 1.014 205 R CA -0.990 55.201 56.100 0.151 0.000 0.904 205 R CB 1.816 32.141 30.300 0.041 0.000 1.236 205 R HN 0.795 nan 8.270 nan 0.000 0.466 206 E N 1.951 122.294 120.200 0.240 0.000 2.415 206 E HA -0.005 4.345 4.350 0.000 0.000 0.263 206 E C -0.322 176.298 176.600 0.032 0.000 0.995 206 E CA -0.058 56.402 56.400 0.100 0.000 0.915 206 E CB 0.894 30.622 29.700 0.047 0.000 0.951 206 E HN 0.278 nan 8.360 nan 0.000 0.449 207 R N 3.325 123.807 120.500 -0.029 0.000 2.623 207 R HA 0.027 4.367 4.340 0.000 0.000 0.271 207 R C 0.181 176.466 176.300 -0.024 0.000 1.043 207 R CA -0.040 56.050 56.100 -0.017 0.000 1.083 207 R CB 0.557 30.830 30.300 -0.044 0.000 0.974 207 R HN 0.465 nan 8.270 nan 0.000 0.436 208 R N 0.000 120.493 120.500 -0.011 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 208 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535