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 3mbr_1_X DATA FIRST_RESID 24 DATA SEQUENCE PVPTQGYRVV KRYPHDTTAF TEGLFYLRGH LYESTGETGR SSVRKVDLET DATA SEQUENCE GRILQRAEVP PPYFGAGIVA WRDRLIQLTW RNHEGFVYDL ATLTPRARFR DATA SEQUENCE YPGEGWALTS DDSHLYMSDG TAVIRKLDPD TLQQVGSIKV TAGGRPLDNL DATA SEQUENCE NELEWVNGEL LANVWLTSRI ARIDPASGKV VAWIDLQALV PDADALTDST DATA SEQUENCE NDVLNGIAFD AEHDRLFVTG KRWPMLYEIR LTPLPH 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.315 177.300 0.025 0.000 1.155 24 P CA 0.000 63.122 63.100 0.036 0.000 0.800 24 P CB 0.000 31.736 31.700 0.061 0.000 0.726 25 V N 2.801 122.736 119.914 0.034 0.000 2.521 25 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 25 V C -1.522 174.582 176.094 0.017 0.000 1.034 25 V CA -0.447 61.810 62.300 -0.073 0.000 1.045 25 V CB 0.289 31.940 31.823 -0.286 0.000 0.974 25 V HN 0.533 nan 8.190 nan 0.000 0.480 26 P HA 0.245 nan 4.420 nan 0.000 0.276 26 P C -0.485 176.877 177.300 0.104 0.000 1.244 26 P CA -0.368 62.761 63.100 0.049 0.000 0.801 26 P CB 0.791 32.502 31.700 0.018 0.000 1.006 27 T N 1.807 116.450 114.554 0.148 0.000 2.744 27 T HA 0.232 4.582 4.350 -0.000 0.000 0.291 27 T C 0.034 174.804 174.700 0.117 0.000 0.957 27 T CA -0.216 61.992 62.100 0.179 0.000 1.002 27 T CB 0.513 69.487 68.868 0.176 0.000 0.919 27 T HN 0.388 nan 8.240 nan 0.000 0.468 28 Q N 2.414 122.286 119.800 0.119 0.000 2.241 28 Q HA 0.568 4.908 4.340 -0.000 0.000 0.254 28 Q C 0.472 176.554 176.000 0.136 0.000 0.917 28 Q CA -0.727 55.132 55.803 0.093 0.000 0.919 28 Q CB 0.865 29.640 28.738 0.061 0.000 1.237 28 Q HN 0.820 nan 8.270 nan 0.000 0.434 29 G N 2.112 110.976 108.800 0.107 0.000 2.616 29 G HA2 0.366 4.326 3.960 -0.000 0.000 0.268 29 G HA3 0.366 4.326 3.960 -0.000 0.000 0.268 29 G C -1.206 173.814 174.900 0.199 0.000 1.213 29 G CA -0.095 45.075 45.100 0.118 0.000 0.926 29 G HN 0.741 nan 8.290 nan 0.000 0.523 30 Y N -2.019 118.288 120.300 0.011 0.000 2.656 30 Y HA 0.757 5.306 4.550 -0.000 0.000 0.334 30 Y C -0.568 175.338 175.900 0.010 0.000 1.179 30 Y CA -1.676 56.431 58.100 0.012 0.000 1.050 30 Y CB 1.244 39.714 38.460 0.016 0.000 1.308 30 Y HN 0.821 nan 8.280 nan 0.000 0.456 31 R N 0.831 121.334 120.500 0.005 0.000 2.744 31 R HA 0.812 5.152 4.340 -0.000 0.000 0.279 31 R C -2.026 174.365 176.300 0.152 0.000 0.977 31 R CA -1.139 54.922 56.100 -0.065 0.000 0.906 31 R CB 2.162 32.436 30.300 -0.044 0.000 1.197 31 R HN 0.545 nan 8.270 nan 0.000 0.463 32 V N 3.617 123.608 119.914 0.128 0.000 2.427 32 V HA 0.019 4.139 4.120 -0.000 0.000 0.268 32 V C 1.280 177.465 176.094 0.152 0.000 1.046 32 V CA -0.231 62.197 62.300 0.214 0.000 0.970 32 V CB 1.205 33.166 31.823 0.229 0.000 1.001 32 V HN 0.750 nan 8.190 nan 0.000 0.476 33 V N 4.095 124.109 119.914 0.167 0.000 2.302 33 V HA 0.056 4.176 4.120 -0.000 0.000 0.243 33 V C 0.792 176.945 176.094 0.098 0.000 1.036 33 V CA 1.392 63.763 62.300 0.118 0.000 1.020 33 V CB -0.243 31.653 31.823 0.120 0.000 0.657 33 V HN 0.866 nan 8.190 nan 0.000 0.453 34 K N -0.471 120.009 120.400 0.133 0.000 2.546 34 K HA 0.494 4.814 4.320 -0.000 0.000 0.264 34 K C -1.211 175.373 176.600 -0.025 0.000 0.937 34 K CA -0.697 55.572 56.287 -0.030 0.000 0.833 34 K CB 1.929 34.315 32.500 -0.190 0.000 1.378 34 K HN 0.091 nan 8.250 nan 0.000 0.432 35 R N 2.270 122.664 120.500 -0.178 0.000 2.460 35 R HA 0.411 4.751 4.340 -0.000 0.000 0.303 35 R C -1.135 174.955 176.300 -0.350 0.000 0.968 35 R CA -0.652 55.343 56.100 -0.174 0.000 0.889 35 R CB 0.987 31.216 30.300 -0.117 0.000 1.123 35 R HN 0.415 nan 8.270 nan 0.000 0.455 36 Y N 1.535 121.793 120.300 -0.070 0.000 2.536 36 Y HA 0.372 4.921 4.550 -0.000 0.000 0.347 36 Y C -2.016 173.859 175.900 -0.041 0.000 1.000 36 Y CA -2.997 55.083 58.100 -0.033 0.000 1.051 36 Y CB 1.446 39.894 38.460 -0.020 0.000 1.259 36 Y HN 0.460 nan 8.280 nan 0.000 0.468 37 P HA 0.033 nan 4.420 nan 0.000 0.268 37 P C -0.940 176.454 177.300 0.156 0.000 1.205 37 P CA 0.464 63.625 63.100 0.101 0.000 0.771 37 P CB 0.734 32.471 31.700 0.063 0.000 0.858 38 H N 1.362 120.452 119.070 0.034 0.000 2.717 38 H HA 0.222 4.778 4.556 -0.000 0.000 0.366 38 H C -0.968 174.382 175.328 0.038 0.000 1.132 38 H CA -0.702 55.365 56.048 0.032 0.000 1.180 38 H CB 1.948 31.751 29.762 0.069 0.000 1.678 38 H HN 0.291 nan 8.280 nan 0.000 0.537 39 D N 2.424 122.565 120.400 -0.432 0.000 2.371 39 D HA -0.038 4.601 4.640 -0.000 0.000 0.256 39 D C 1.127 177.256 176.300 -0.285 0.000 1.193 39 D CA 0.127 53.947 54.000 -0.299 0.000 0.881 39 D CB 1.253 41.876 40.800 -0.295 0.000 1.143 39 D HN 0.678 nan 8.370 nan 0.000 0.473 40 T N -0.550 113.969 114.554 -0.060 0.000 3.160 40 T HA -0.096 4.254 4.350 -0.000 0.000 0.257 40 T C 1.513 176.270 174.700 0.096 0.000 1.147 40 T CA 0.873 63.004 62.100 0.052 0.000 1.064 40 T CB -0.454 68.464 68.868 0.084 0.000 0.949 40 T HN 0.425 nan 8.240 nan 0.000 0.526 41 T N -0.881 113.691 114.554 0.030 0.000 3.113 41 T HA 0.440 4.790 4.350 -0.000 0.000 0.256 41 T C 0.917 175.670 174.700 0.089 0.000 1.131 41 T CA 0.040 62.180 62.100 0.067 0.000 1.074 41 T CB -0.341 68.490 68.868 -0.062 0.000 0.944 41 T HN 0.510 nan 8.240 nan 0.000 0.516 42 A N 1.774 124.626 122.820 0.053 0.000 2.376 42 A HA 0.556 4.875 4.320 -0.000 0.000 0.298 42 A C -0.398 177.381 177.584 0.326 0.000 1.271 42 A CA -0.627 51.444 52.037 0.058 0.000 0.926 42 A CB -0.634 18.281 19.000 -0.142 0.000 1.141 42 A HN 0.381 nan 8.150 nan 0.000 0.539 43 F N 2.636 122.547 119.950 -0.065 0.000 2.626 43 F HA 0.167 4.694 4.527 -0.000 0.000 0.353 43 F C 1.058 176.809 175.800 -0.082 0.000 1.230 43 F CA -0.602 57.358 58.000 -0.067 0.000 1.298 43 F CB -0.712 38.222 39.000 -0.110 0.000 1.670 43 F HN 0.447 nan 8.300 nan 0.000 0.633 44 T N 2.009 116.621 114.554 0.097 0.000 2.905 44 T HA -0.029 4.321 4.350 -0.000 0.000 0.299 44 T C 1.183 175.872 174.700 -0.018 0.000 1.024 44 T CA 0.275 62.386 62.100 0.019 0.000 1.151 44 T CB 0.898 69.731 68.868 -0.059 0.000 0.987 44 T HN 0.381 nan 8.240 nan 0.000 0.535 45 E N 0.942 121.146 120.200 0.007 0.000 2.601 45 E HA 0.285 4.635 4.350 -0.000 0.000 0.219 45 E C 0.789 177.427 176.600 0.062 0.000 0.964 45 E CA -0.019 56.396 56.400 0.025 0.000 1.050 45 E CB 1.271 31.015 29.700 0.073 0.000 1.068 45 E HN 0.892 nan 8.360 nan 0.000 0.496 46 G N 0.829 109.669 108.800 0.066 0.000 2.377 46 G HA2 0.430 4.390 3.960 -0.000 0.000 0.297 46 G HA3 0.430 4.390 3.960 -0.000 0.000 0.297 46 G C -2.264 172.703 174.900 0.111 0.000 1.547 46 G CA -0.745 44.428 45.100 0.121 0.000 0.833 46 G HN -0.025 nan 8.290 nan 0.000 0.583 47 L N 0.466 121.788 121.223 0.165 0.000 2.505 47 L HA 0.936 5.275 4.340 -0.000 0.000 0.259 47 L C -1.316 175.733 176.870 0.299 0.000 0.952 47 L CA -0.796 54.120 54.840 0.127 0.000 0.840 47 L CB 2.013 44.121 42.059 0.082 0.000 1.358 47 L HN 1.103 nan 8.230 nan 0.000 0.409 48 F N 2.441 122.530 119.950 0.232 0.000 2.685 48 F HA 0.690 5.217 4.527 -0.000 0.000 0.315 48 F C -1.968 174.043 175.800 0.352 0.000 1.126 48 F CA -1.226 56.944 58.000 0.284 0.000 0.950 48 F CB 1.232 40.376 39.000 0.240 0.000 1.360 48 F HN 0.499 nan 8.300 nan 0.000 0.469 49 Y N 2.071 122.705 120.300 0.558 0.000 2.409 49 Y HA 0.805 5.355 4.550 -0.000 0.000 0.343 49 Y C -2.006 174.185 175.900 0.484 0.000 0.973 49 Y CA -1.486 56.848 58.100 0.390 0.000 1.064 49 Y CB 1.945 40.594 38.460 0.315 0.000 1.207 49 Y HN 0.924 nan 8.280 nan 0.000 0.452 50 L N 6.305 127.493 121.223 -0.057 0.000 2.543 50 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 50 L C -0.648 176.138 176.870 -0.140 0.000 0.945 50 L CA -0.595 54.293 54.840 0.079 0.000 0.869 50 L CB 1.718 43.963 42.059 0.310 0.000 1.294 50 L HN 0.747 nan 8.230 nan 0.000 0.405 51 R N 4.075 124.531 120.500 -0.073 0.000 3.322 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.253 51 R C 0.977 177.135 176.300 -0.236 0.000 0.987 51 R CA 1.421 57.498 56.100 -0.038 0.000 0.666 51 R CB -1.798 28.532 30.300 0.049 0.000 1.072 51 R HN 1.601 nan 8.270 nan 0.000 0.447 52 G N -2.386 106.137 108.800 -0.460 0.000 2.176 52 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 52 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 52 G C -0.074 174.356 174.900 -0.782 0.000 0.979 52 G CA 0.447 45.271 45.100 -0.460 0.000 0.641 52 G HN 0.683 nan 8.290 nan 0.000 0.530 53 H N -1.024 117.718 119.070 -0.546 0.000 2.679 53 H HA 0.734 5.290 4.556 -0.000 0.000 0.367 53 H C 0.256 175.276 175.328 -0.513 0.000 1.162 53 H CA -0.957 54.815 56.048 -0.460 0.000 1.181 53 H CB 1.562 31.057 29.762 -0.445 0.000 1.693 53 H HN 0.179 nan 8.280 nan 0.000 0.538 54 L N 1.862 122.898 121.223 -0.313 0.000 2.379 54 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 54 L C -0.941 175.586 176.870 -0.572 0.000 1.084 54 L CA -0.504 54.161 54.840 -0.292 0.000 0.802 54 L CB 0.566 42.480 42.059 -0.241 0.000 1.175 54 L HN 0.517 nan 8.230 nan 0.000 0.448 55 Y N 0.704 120.677 120.300 -0.545 0.000 2.376 55 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 55 Y C -0.260 175.336 175.900 -0.507 0.000 0.965 55 Y CA -0.656 57.046 58.100 -0.663 0.000 1.078 55 Y CB 1.952 39.617 38.460 -1.324 0.000 1.193 55 Y HN 0.463 nan 8.280 nan 0.000 0.452 56 E N 1.650 121.738 120.200 -0.186 0.000 2.263 56 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 56 E C -1.334 175.237 176.600 -0.049 0.000 0.884 56 E CA -0.535 55.810 56.400 -0.092 0.000 0.766 56 E CB 1.501 31.161 29.700 -0.067 0.000 1.196 56 E HN 0.523 nan 8.360 nan 0.000 0.416 57 S N 2.584 118.287 115.700 0.005 0.000 2.537 57 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 57 S C -0.554 174.040 174.600 -0.010 0.000 1.272 57 S CA -0.249 57.963 58.200 0.019 0.000 1.050 57 S CB 0.721 63.977 63.200 0.094 0.000 0.961 57 S HN 0.523 nan 8.310 nan 0.000 0.496 58 T N 1.428 115.949 114.554 -0.055 0.000 2.848 58 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 58 T C -0.131 174.448 174.700 -0.202 0.000 0.995 58 T CA -0.810 61.236 62.100 -0.091 0.000 0.970 58 T CB 1.453 70.257 68.868 -0.107 0.000 0.976 58 T HN 0.683 nan 8.240 nan 0.000 0.441 59 G N 1.439 110.067 108.800 -0.287 0.000 2.502 59 G HA2 0.614 4.574 3.960 -0.000 0.000 0.311 59 G HA3 0.614 4.574 3.960 -0.000 0.000 0.311 59 G C -1.158 173.166 174.900 -0.960 0.000 1.270 59 G CA -0.608 44.015 45.100 -0.794 0.000 0.948 59 G HN 0.939 nan 8.290 nan 0.000 0.487 60 E N 1.170 120.720 120.200 -1.083 0.000 2.381 60 E HA 0.256 4.606 4.350 -0.000 0.000 0.286 60 E C 0.834 177.221 176.600 -0.355 0.000 0.960 60 E CA -0.494 55.500 56.400 -0.678 0.000 0.793 60 E CB 1.748 31.278 29.700 -0.284 0.000 1.225 60 E HN 0.339 nan 8.360 nan 0.000 0.420 61 T N 1.226 115.863 114.554 0.138 0.000 2.881 61 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 61 T C 1.348 176.096 174.700 0.080 0.000 1.068 61 T CA 1.774 64.026 62.100 0.252 0.000 1.131 61 T CB -0.251 68.863 68.868 0.409 0.000 0.871 61 T HN 0.479 nan 8.240 nan 0.000 0.479 62 G N 0.362 109.180 108.800 0.029 0.000 2.920 62 G HA2 0.268 4.228 3.960 -0.000 0.000 0.208 62 G HA3 0.268 4.228 3.960 -0.000 0.000 0.208 62 G C 0.480 175.343 174.900 -0.062 0.000 1.159 62 G CA -0.353 44.741 45.100 -0.010 0.000 0.784 62 G HN 0.642 nan 8.290 nan 0.000 0.535 63 R N -1.043 119.395 120.500 -0.103 0.000 5.208 63 R HA 0.247 4.587 4.340 -0.000 0.000 0.288 63 R C -2.003 174.185 176.300 -0.186 0.000 0.911 63 R CA -0.167 55.856 56.100 -0.128 0.000 1.439 63 R CB -0.051 30.157 30.300 -0.154 0.000 1.266 63 R HN 0.057 nan 8.270 nan 0.000 0.620 64 S N 2.054 117.672 115.700 -0.137 0.000 2.536 64 S HA 0.853 5.323 4.470 -0.000 0.000 0.287 64 S C -1.323 173.220 174.600 -0.095 0.000 1.101 64 S CA 0.054 58.159 58.200 -0.158 0.000 0.950 64 S CB 1.611 64.752 63.200 -0.097 0.000 1.056 64 S HN 0.740 nan 8.310 nan 0.000 0.481 65 S N 2.104 117.741 115.700 -0.104 0.000 2.607 65 S HA 0.812 5.281 4.470 -0.000 0.000 0.273 65 S C -1.578 172.969 174.600 -0.088 0.000 1.148 65 S CA -0.670 57.475 58.200 -0.092 0.000 0.833 65 S CB 1.299 64.428 63.200 -0.117 0.000 1.130 65 S HN 0.564 nan 8.310 nan 0.000 0.470 66 V N 1.641 121.481 119.914 -0.124 0.000 2.448 66 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 66 V C -0.334 175.676 176.094 -0.140 0.000 1.025 66 V CA -0.626 61.591 62.300 -0.139 0.000 0.859 66 V CB 1.478 33.144 31.823 -0.261 0.000 0.988 66 V HN 0.891 nan 8.190 nan 0.000 0.431 67 R N 2.987 123.405 120.500 -0.135 0.000 2.562 67 R HA 0.549 4.889 4.340 -0.000 0.000 0.298 67 R C -0.645 175.493 176.300 -0.271 0.000 0.961 67 R CA -0.855 55.138 56.100 -0.178 0.000 0.881 67 R CB 2.495 32.690 30.300 -0.174 0.000 1.159 67 R HN 0.593 nan 8.270 nan 0.000 0.450 68 K N 2.711 122.897 120.400 -0.358 0.000 2.234 68 K HA 0.379 4.698 4.320 -0.000 0.000 0.277 68 K C -1.163 175.141 176.600 -0.493 0.000 1.038 68 K CA -0.445 55.438 56.287 -0.673 0.000 0.888 68 K CB 1.158 33.267 32.500 -0.652 0.000 1.091 68 K HN 0.303 nan 8.250 nan 0.000 0.467 69 V N 3.332 122.954 119.914 -0.486 0.000 2.588 69 V HA 0.109 4.229 4.120 -0.000 0.000 0.304 69 V C -0.683 175.292 176.094 -0.199 0.000 1.042 69 V CA -1.031 61.098 62.300 -0.284 0.000 0.877 69 V CB 1.719 33.407 31.823 -0.225 0.000 0.996 69 V HN 0.863 nan 8.190 nan 0.000 0.425 70 D N 2.502 122.832 120.400 -0.117 0.000 2.371 70 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 70 D C 0.890 177.133 176.300 -0.094 0.000 1.193 70 D CA -0.291 53.688 54.000 -0.035 0.000 0.881 70 D CB 1.286 42.074 40.800 -0.020 0.000 1.143 70 D HN 0.448 nan 8.370 nan 0.000 0.473 71 L N 4.354 125.487 121.223 -0.150 0.000 2.012 71 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 71 L C 1.733 178.523 176.870 -0.133 0.000 1.073 71 L CA 1.815 56.490 54.840 -0.274 0.000 0.748 71 L CB -0.394 41.425 42.059 -0.401 0.000 0.891 71 L HN 0.523 nan 8.230 nan 0.000 0.431 72 E N -0.776 119.422 120.200 -0.004 0.000 2.208 72 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 72 E C 2.017 178.695 176.600 0.130 0.000 0.988 72 E CA 1.635 58.129 56.400 0.156 0.000 0.828 72 E CB -0.214 29.549 29.700 0.106 0.000 0.763 72 E HN 0.790 nan 8.360 nan 0.000 0.478 73 T N -4.377 110.207 114.554 0.050 0.000 2.971 73 T HA 0.310 4.660 4.350 -0.000 0.000 0.252 73 T C 1.576 176.284 174.700 0.014 0.000 1.022 73 T CA 0.727 62.846 62.100 0.030 0.000 0.980 73 T CB 0.705 69.576 68.868 0.006 0.000 1.044 73 T HN 0.182 nan 8.240 nan 0.000 0.501 74 G N 2.048 110.845 108.800 -0.004 0.000 2.189 74 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 74 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 74 G C 0.200 175.060 174.900 -0.066 0.000 0.975 74 G CA 0.165 45.249 45.100 -0.026 0.000 0.644 74 G HN 0.699 nan 8.290 nan 0.000 0.537 75 R N -0.308 120.154 120.500 -0.063 0.000 2.539 75 R HA 0.520 4.860 4.340 -0.000 0.000 0.275 75 R C 0.755 176.988 176.300 -0.110 0.000 1.077 75 R CA -0.485 55.568 56.100 -0.078 0.000 1.097 75 R CB 0.671 30.936 30.300 -0.059 0.000 1.018 75 R HN 0.308 nan 8.270 nan 0.000 0.483 76 I N 4.235 124.733 120.570 -0.120 0.000 2.452 76 I HA -0.061 4.109 4.170 -0.000 0.000 0.287 76 I C 1.233 177.263 176.117 -0.145 0.000 1.079 76 I CA 0.163 61.375 61.300 -0.147 0.000 1.387 76 I CB 0.690 38.608 38.000 -0.137 0.000 1.404 76 I HN 0.544 nan 8.210 nan 0.000 0.522 77 L N 5.009 126.118 121.223 -0.189 0.000 2.298 77 L HA 0.201 4.541 4.340 -0.000 0.000 0.209 77 L C 0.784 177.552 176.870 -0.171 0.000 1.084 77 L CA 0.590 55.317 54.840 -0.188 0.000 0.816 77 L CB -0.078 41.817 42.059 -0.272 0.000 0.967 77 L HN 0.647 nan 8.230 nan 0.000 0.460 78 Q N -0.175 119.513 119.800 -0.186 0.000 2.472 78 Q HA 0.485 4.825 4.340 -0.000 0.000 0.281 78 Q C -1.530 174.385 176.000 -0.142 0.000 0.997 78 Q CA -0.794 54.922 55.803 -0.144 0.000 0.828 78 Q CB 2.845 31.498 28.738 -0.142 0.000 1.443 78 Q HN 0.208 nan 8.270 nan 0.000 0.390 79 R N 0.231 120.666 120.500 -0.109 0.000 2.680 79 R HA 0.926 5.266 4.340 -0.000 0.000 0.269 79 R C -1.981 174.264 176.300 -0.092 0.000 1.026 79 R CA -0.813 55.220 56.100 -0.112 0.000 0.889 79 R CB 1.541 31.773 30.300 -0.112 0.000 1.241 79 R HN 0.485 nan 8.270 nan 0.000 0.463 80 A N 1.489 124.243 122.820 -0.110 0.000 2.401 80 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 80 A C -1.095 176.450 177.584 -0.066 0.000 1.075 80 A CA -0.908 51.081 52.037 -0.080 0.000 0.746 80 A CB 1.605 20.519 19.000 -0.143 0.000 1.277 80 A HN 0.670 nan 8.150 nan 0.000 0.425 81 E N 1.068 121.255 120.200 -0.022 0.000 2.227 81 E HA 0.362 4.712 4.350 -0.000 0.000 0.282 81 E C -0.261 176.357 176.600 0.030 0.000 1.015 81 E CA -0.476 55.916 56.400 -0.013 0.000 0.823 81 E CB 1.549 31.236 29.700 -0.020 0.000 1.081 81 E HN 0.341 nan 8.360 nan 0.000 0.396 82 V N 4.991 124.929 119.914 0.040 0.000 2.637 82 V HA 0.058 4.178 4.120 -0.000 0.000 0.296 82 V C -1.991 174.109 176.094 0.011 0.000 1.046 82 V CA -1.319 61.016 62.300 0.058 0.000 1.066 82 V CB 0.362 32.264 31.823 0.131 0.000 0.968 82 V HN 0.507 nan 8.190 nan 0.000 0.483 83 P HA 0.083 nan 4.420 nan 0.000 0.256 83 P C -2.528 174.996 177.300 0.374 0.000 1.173 83 P CA -0.507 62.568 63.100 -0.042 0.000 0.768 83 P CB -0.140 31.303 31.700 -0.427 0.000 0.758 84 P HA 0.026 nan 4.420 nan 0.000 0.269 84 P C -1.712 175.475 177.300 -0.188 0.000 1.209 84 P CA -0.836 62.279 63.100 0.025 0.000 0.776 84 P CB -0.246 31.450 31.700 -0.007 0.000 0.876 85 P HA 0.106 nan 4.420 nan 0.000 0.249 85 P C -0.759 176.455 177.300 -0.143 0.000 1.583 85 P CA -0.070 62.905 63.100 -0.208 0.000 0.988 85 P CB 0.004 31.579 31.700 -0.208 0.000 1.530 86 Y N 0.316 120.697 120.300 0.135 0.000 2.299 86 Y HA 0.344 4.894 4.550 -0.000 0.000 0.335 86 Y C 0.604 176.667 175.900 0.272 0.000 1.287 86 Y CA -0.801 57.431 58.100 0.220 0.000 1.424 86 Y CB 0.318 38.964 38.460 0.310 0.000 1.326 86 Y HN -0.114 nan 8.280 nan 0.000 0.567 87 F N 1.128 121.291 119.950 0.354 0.000 2.427 87 F HA 0.652 5.179 4.527 -0.000 0.000 0.348 87 F C 0.496 176.464 175.800 0.281 0.000 1.125 87 F CA -1.033 57.129 58.000 0.270 0.000 0.989 87 F CB 0.617 39.807 39.000 0.318 0.000 1.165 87 F HN 0.639 nan 8.300 nan 0.000 0.442 88 G N 3.472 112.490 108.800 0.365 0.000 2.491 88 G HA2 0.459 4.418 3.960 -0.000 0.000 0.242 88 G HA3 0.459 4.418 3.960 -0.000 0.000 0.242 88 G C -0.466 174.679 174.900 0.409 0.000 1.266 88 G CA 0.203 45.515 45.100 0.353 0.000 0.844 88 G HN 0.994 nan 8.290 nan 0.000 0.571 89 A N 1.366 124.403 122.820 0.362 0.000 3.978 89 A HA 0.942 5.262 4.320 -0.000 0.000 0.159 89 A C 1.051 178.776 177.584 0.234 0.000 0.922 89 A CA 0.157 52.371 52.037 0.295 0.000 0.937 89 A CB -0.115 19.058 19.000 0.288 0.000 1.509 89 A HN 1.508 nan 8.150 nan 0.000 0.739 90 G N -0.650 108.286 108.800 0.225 0.000 2.664 90 G HA2 0.481 4.441 3.960 -0.000 0.000 0.242 90 G HA3 0.481 4.441 3.960 -0.000 0.000 0.242 90 G C -0.133 174.924 174.900 0.261 0.000 1.225 90 G CA 0.537 45.774 45.100 0.228 0.000 0.849 90 G HN 1.306 nan 8.290 nan 0.000 0.581 91 I N -2.363 118.386 120.570 0.298 0.000 2.994 91 I HA 0.832 5.001 4.170 -0.000 0.000 0.306 91 I C -1.081 175.272 176.117 0.394 0.000 1.195 91 I CA -1.320 60.203 61.300 0.371 0.000 1.001 91 I CB 2.277 40.534 38.000 0.429 0.000 1.244 91 I HN 0.569 nan 8.210 nan 0.000 0.437 92 V N 2.432 122.483 119.914 0.228 0.000 3.120 92 V HA 0.870 4.990 4.120 -0.000 0.000 0.303 92 V C -0.825 174.943 176.094 -0.545 0.000 1.238 92 V CA -0.205 61.993 62.300 -0.171 0.000 1.008 92 V CB 2.197 34.020 31.823 -0.001 0.000 1.064 92 V HN 1.208 nan 8.190 nan 0.000 0.434 93 A N 5.097 127.243 122.820 -1.124 0.000 2.304 93 A HA 0.786 5.105 4.320 -0.000 0.000 0.301 93 A C -0.945 176.542 177.584 -0.162 0.000 1.132 93 A CA -0.500 51.140 52.037 -0.662 0.000 0.819 93 A CB 0.880 19.373 19.000 -0.846 0.000 1.094 93 A HN 1.268 nan 8.150 nan 0.000 0.492 94 W N 4.176 125.340 121.300 -0.227 0.000 2.728 94 W HA 0.389 5.049 4.660 -0.000 0.000 0.324 94 W C -0.043 176.408 176.519 -0.114 0.000 1.012 94 W CA -0.392 56.859 57.345 -0.157 0.000 1.279 94 W CB 0.805 30.182 29.460 -0.138 0.000 1.289 94 W HN 1.140 nan 8.180 nan 0.000 0.418 95 R N 1.563 121.659 120.500 -0.674 0.000 3.943 95 R HA -0.305 4.034 4.340 -0.000 0.000 0.368 95 R C 0.899 177.083 176.300 -0.194 0.000 0.242 95 R CA 2.404 58.235 56.100 -0.450 0.000 1.197 95 R CB -1.447 28.594 30.300 -0.431 0.000 0.990 95 R HN 0.581 nan 8.270 nan 0.000 0.565 96 D N 2.638 122.981 120.400 -0.095 0.000 2.340 96 D HA 0.082 4.721 4.640 -0.000 0.000 0.217 96 D C 0.134 176.444 176.300 0.016 0.000 1.081 96 D CA 0.410 54.390 54.000 -0.033 0.000 0.842 96 D CB 0.138 40.932 40.800 -0.011 0.000 0.934 96 D HN 0.222 nan 8.370 nan 0.000 0.511 97 R N 0.022 120.544 120.500 0.037 0.000 2.778 97 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 97 R C -0.852 175.506 176.300 0.098 0.000 0.977 97 R CA -0.962 55.200 56.100 0.103 0.000 0.950 97 R CB 2.463 32.853 30.300 0.150 0.000 1.165 97 R HN 0.032 nan 8.270 nan 0.000 0.474 98 L N 3.352 124.684 121.223 0.182 0.000 2.325 98 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 98 L C -1.162 175.917 176.870 0.348 0.000 1.004 98 L CA -0.587 54.390 54.840 0.229 0.000 0.823 98 L CB 1.054 43.257 42.059 0.241 0.000 1.236 98 L HN 0.534 nan 8.230 nan 0.000 0.415 99 I N 4.724 125.460 120.570 0.278 0.000 2.377 99 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 99 I C -0.435 175.907 176.117 0.375 0.000 0.987 99 I CA -0.353 61.140 61.300 0.321 0.000 1.185 99 I CB 1.846 39.950 38.000 0.173 0.000 1.341 99 I HN 0.617 nan 8.210 nan 0.000 0.455 100 Q N 6.010 126.076 119.800 0.444 0.000 2.372 100 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 100 Q C -1.718 174.459 176.000 0.295 0.000 1.078 100 Q CA -0.721 55.320 55.803 0.397 0.000 0.806 100 Q CB 2.486 31.534 28.738 0.516 0.000 1.332 100 Q HN 0.585 nan 8.270 nan 0.000 0.435 101 L N 1.295 122.672 121.223 0.256 0.000 2.400 101 L HA 0.649 4.989 4.340 -0.000 0.000 0.264 101 L C 0.308 177.338 176.870 0.267 0.000 1.061 101 L CA -0.757 54.212 54.840 0.214 0.000 0.799 101 L CB 1.602 43.762 42.059 0.168 0.000 1.240 101 L HN 0.775 nan 8.230 nan 0.000 0.461 102 T N -4.380 110.354 114.554 0.300 0.000 2.924 102 T HA 0.195 4.545 4.350 -0.000 0.000 0.291 102 T C 0.265 175.193 174.700 0.380 0.000 1.045 102 T CA -0.713 61.589 62.100 0.337 0.000 1.015 102 T CB 1.736 70.753 68.868 0.248 0.000 1.103 102 T HN 0.674 nan 8.240 nan 0.000 0.496 103 W N 2.122 123.490 121.300 0.114 0.000 2.352 103 W HA 0.089 4.748 4.660 -0.000 0.000 0.322 103 W C 1.788 178.260 176.519 -0.079 0.000 1.208 103 W CA 0.958 58.244 57.345 -0.099 0.000 1.286 103 W CB -0.259 28.877 29.460 -0.540 0.000 1.167 103 W HN 0.704 nan 8.180 nan 0.000 0.469 104 R N -0.604 119.702 120.500 -0.324 0.000 2.572 104 R HA 0.139 4.479 4.340 -0.000 0.000 0.370 104 R C 0.899 176.854 176.300 -0.575 0.000 1.005 104 R CA 0.088 55.815 56.100 -0.621 0.000 1.146 104 R CB -0.160 29.584 30.300 -0.926 0.000 1.390 104 R HN 0.207 nan 8.270 nan 0.000 0.553 105 N N -0.123 118.397 118.700 -0.301 0.000 2.353 105 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 105 N C -0.222 175.137 175.510 -0.251 0.000 1.098 105 N CA 0.099 53.054 53.050 -0.158 0.000 0.872 105 N CB 0.272 38.932 38.487 0.289 0.000 0.970 105 N HN 0.171 nan 8.380 nan 0.000 0.467 106 H N -1.515 117.389 119.070 -0.276 0.000 3.641 106 H HA -0.152 4.404 4.556 -0.000 0.000 0.193 106 H C -0.586 174.062 175.328 -1.134 0.000 1.013 106 H CA 0.948 56.608 56.048 -0.646 0.000 1.212 106 H CB -1.488 28.064 29.762 -0.350 0.000 1.089 106 H HN 0.479 nan 8.280 nan 0.000 0.339 107 E N 0.261 120.017 120.200 -0.740 0.000 2.212 107 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 107 E C 0.669 176.698 176.600 -0.951 0.000 0.902 107 E CA -0.136 55.783 56.400 -0.802 0.000 0.779 107 E CB 2.408 31.748 29.700 -0.600 0.000 1.172 107 E HN 0.326 nan 8.360 nan 0.000 0.409 108 G N 1.606 109.555 108.800 -1.418 0.000 2.537 108 G HA2 0.695 4.655 3.960 -0.000 0.000 0.308 108 G HA3 0.695 4.655 3.960 -0.000 0.000 0.308 108 G C -1.315 172.556 174.900 -1.715 0.000 1.237 108 G CA -0.507 43.611 45.100 -1.637 0.000 0.968 108 G HN 0.348 nan 8.290 nan 0.000 0.481 109 F N -0.690 119.072 119.950 -0.312 0.000 2.576 109 F HA 0.586 5.113 4.527 -0.000 0.000 0.313 109 F C -0.156 175.671 175.800 0.045 0.000 1.078 109 F CA -0.994 56.892 58.000 -0.190 0.000 0.921 109 F CB 2.934 41.700 39.000 -0.389 0.000 1.232 109 F HN 0.242 nan 8.300 nan 0.000 0.459 110 V N 2.505 122.513 119.914 0.157 0.000 2.487 110 V HA 0.406 4.525 4.120 -0.000 0.000 0.298 110 V C -1.111 174.971 176.094 -0.020 0.000 1.028 110 V CA -1.043 61.351 62.300 0.157 0.000 0.860 110 V CB 1.361 33.285 31.823 0.169 0.000 0.991 110 V HN 0.544 nan 8.190 nan 0.000 0.427 111 Y N 1.211 121.610 120.300 0.164 0.000 2.457 111 Y HA 0.452 5.002 4.550 -0.000 0.000 0.333 111 Y C 0.365 176.318 175.900 0.089 0.000 1.119 111 Y CA -1.051 57.118 58.100 0.114 0.000 1.143 111 Y CB 1.105 39.630 38.460 0.108 0.000 1.230 111 Y HN 0.716 nan 8.280 nan 0.000 0.469 112 D N 1.757 122.290 120.400 0.222 0.000 2.417 112 D HA 0.031 4.671 4.640 -0.000 0.000 0.250 112 D C 0.837 177.228 176.300 0.151 0.000 1.166 112 D CA 0.293 54.381 54.000 0.147 0.000 0.881 112 D CB 0.780 41.643 40.800 0.105 0.000 1.164 112 D HN 0.616 nan 8.370 nan 0.000 0.467 113 L N 3.805 125.091 121.223 0.104 0.000 2.017 113 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 113 L C 2.170 179.089 176.870 0.082 0.000 1.073 113 L CA 1.555 56.435 54.840 0.068 0.000 0.745 113 L CB -0.461 41.602 42.059 0.005 0.000 0.894 113 L HN 0.676 nan 8.230 nan 0.000 0.432 114 A N -0.399 122.463 122.820 0.069 0.000 1.883 114 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 114 A C 2.177 179.796 177.584 0.059 0.000 1.186 114 A CA 2.464 54.540 52.037 0.064 0.000 0.624 114 A CB -0.909 18.118 19.000 0.045 0.000 0.822 114 A HN 0.563 nan 8.150 nan 0.000 0.444 115 T N -3.218 111.372 114.554 0.061 0.000 3.081 115 T HA 0.381 4.731 4.350 -0.000 0.000 0.250 115 T C 0.625 175.362 174.700 0.061 0.000 1.100 115 T CA 0.361 62.492 62.100 0.051 0.000 1.038 115 T CB -0.497 68.402 68.868 0.051 0.000 0.962 115 T HN 0.594 nan 8.240 nan 0.000 0.516 116 L N 2.082 123.356 121.223 0.085 0.000 3.742 116 L HA -0.154 4.186 4.340 -0.000 0.000 0.431 116 L C 0.063 177.043 176.870 0.183 0.000 1.220 116 L CA 0.541 55.426 54.840 0.076 0.000 0.863 116 L CB -2.601 39.438 42.059 -0.033 0.000 1.751 116 L HN 0.663 nan 8.230 nan 0.000 0.922 117 T N -2.005 112.685 114.554 0.226 0.000 2.824 117 T HA 0.666 5.015 4.350 -0.000 0.000 0.280 117 T C -2.252 172.587 174.700 0.231 0.000 0.995 117 T CA -2.092 60.132 62.100 0.207 0.000 1.009 117 T CB 2.175 71.104 68.868 0.103 0.000 0.955 117 T HN -0.006 nan 8.240 nan 0.000 0.452 118 P HA 0.299 nan 4.420 nan 0.000 0.271 118 P C -0.047 177.215 177.300 -0.063 0.000 1.216 118 P CA -0.445 62.548 63.100 -0.178 0.000 0.771 118 P CB 0.970 32.481 31.700 -0.314 0.000 0.864 119 R N 1.300 121.767 120.500 -0.054 0.000 2.435 119 R HA 0.509 4.849 4.340 -0.000 0.000 0.221 119 R C 0.526 176.841 176.300 0.026 0.000 0.885 119 R CA 0.037 56.143 56.100 0.010 0.000 1.018 119 R CB 0.347 30.672 30.300 0.042 0.000 1.259 119 R HN 0.606 nan 8.270 nan 0.000 0.597 120 A N 1.099 123.941 122.820 0.037 0.000 2.599 120 A HA 0.757 5.077 4.320 -0.000 0.000 0.290 120 A C -1.345 176.329 177.584 0.149 0.000 1.101 120 A CA -0.787 51.303 52.037 0.087 0.000 0.674 120 A CB 1.649 20.706 19.000 0.095 0.000 1.277 120 A HN 0.157 nan 8.150 nan 0.000 0.419 121 R N -0.947 119.643 120.500 0.151 0.000 2.808 121 R HA 0.926 5.266 4.340 -0.000 0.000 0.272 121 R C -0.985 175.389 176.300 0.124 0.000 0.995 121 R CA -0.612 55.540 56.100 0.086 0.000 0.917 121 R CB 1.171 31.516 30.300 0.075 0.000 1.217 121 R HN 1.409 nan 8.270 nan 0.000 0.471 122 F N -2.169 117.692 119.950 -0.148 0.000 2.711 122 F HA 0.687 5.214 4.527 -0.000 0.000 0.313 122 F C -1.113 174.614 175.800 -0.122 0.000 1.141 122 F CA -1.356 56.594 58.000 -0.084 0.000 0.941 122 F CB 1.814 40.797 39.000 -0.028 0.000 1.349 122 F HN 0.395 nan 8.300 nan 0.000 0.464 123 R N 0.878 121.428 120.500 0.083 0.000 2.750 123 R HA 0.618 4.958 4.340 -0.000 0.000 0.281 123 R C -1.967 174.388 176.300 0.092 0.000 0.972 123 R CA -1.091 54.940 56.100 -0.114 0.000 0.912 123 R CB 2.642 32.880 30.300 -0.104 0.000 1.187 123 R HN 0.878 nan 8.270 nan 0.000 0.464 124 Y N -0.696 119.652 120.300 0.079 0.000 2.562 124 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 124 Y C -2.770 173.185 175.900 0.092 0.000 1.045 124 Y CA -3.312 54.854 58.100 0.109 0.000 1.028 124 Y CB 0.470 39.028 38.460 0.165 0.000 1.297 124 Y HN 0.410 nan 8.280 nan 0.000 0.463 125 P HA 0.416 nan 4.420 nan 0.000 0.275 125 P C 0.504 177.991 177.300 0.311 0.000 1.227 125 P CA 1.094 64.291 63.100 0.162 0.000 0.781 125 P CB 1.155 32.911 31.700 0.093 0.000 0.906 126 G N 2.577 111.547 108.800 0.283 0.000 2.584 126 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.229 126 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.229 126 G C -0.977 174.197 174.900 0.457 0.000 1.320 126 G CA -0.578 44.724 45.100 0.336 0.000 0.891 126 G HN 0.596 nan 8.290 nan 0.000 0.573 127 E N -0.111 120.315 120.200 0.376 0.000 2.214 127 E HA 0.534 4.884 4.350 -0.000 0.000 0.274 127 E C 0.358 177.290 176.600 0.554 0.000 0.977 127 E CA -0.147 56.517 56.400 0.441 0.000 0.827 127 E CB 1.602 31.643 29.700 0.568 0.000 1.130 127 E HN 0.883 nan 8.360 nan 0.000 0.394 128 G N 1.405 110.565 108.800 0.600 0.000 2.384 128 G HA2 0.254 4.213 3.960 -0.000 0.000 0.316 128 G HA3 0.254 4.213 3.960 -0.000 0.000 0.316 128 G C -0.769 174.474 174.900 0.572 0.000 1.160 128 G CA -0.355 44.992 45.100 0.413 0.000 0.936 128 G HN 0.584 nan 8.290 nan 0.000 0.455 129 W N 2.281 123.665 121.300 0.139 0.000 3.103 129 W HA 0.611 5.271 4.660 -0.000 0.000 0.258 129 W C 1.022 177.614 176.519 0.122 0.000 1.001 129 W CA 1.057 58.484 57.345 0.136 0.000 1.940 129 W CB 0.207 29.748 29.460 0.135 0.000 1.116 129 W HN 0.746 nan 8.180 nan 0.000 0.600 130 A N -0.235 122.801 122.820 0.361 0.000 2.594 130 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 130 A C -1.739 175.974 177.584 0.215 0.000 1.105 130 A CA -0.521 51.675 52.037 0.266 0.000 0.694 130 A CB 1.015 20.175 19.000 0.267 0.000 1.291 130 A HN 0.046 nan 8.150 nan 0.000 0.410 131 L N -0.010 121.341 121.223 0.214 0.000 2.393 131 L HA 0.843 5.183 4.340 -0.000 0.000 0.260 131 L C 0.046 177.051 176.870 0.225 0.000 1.002 131 L CA -0.420 54.535 54.840 0.193 0.000 0.818 131 L CB 2.640 44.798 42.059 0.165 0.000 1.369 131 L HN 0.933 nan 8.230 nan 0.000 0.412 132 T N -0.260 114.441 114.554 0.246 0.000 2.645 132 T HA 0.737 5.087 4.350 -0.000 0.000 0.300 132 T C -1.662 173.201 174.700 0.273 0.000 1.210 132 T CA -0.050 62.211 62.100 0.267 0.000 1.034 132 T CB 1.834 70.897 68.868 0.325 0.000 1.537 132 T HN 0.807 nan 8.240 nan 0.000 0.492 133 S N 0.776 116.636 115.700 0.266 0.000 2.550 133 S HA 0.700 5.170 4.470 -0.000 0.000 0.270 133 S C -1.223 173.359 174.600 -0.031 0.000 1.145 133 S CA -0.637 57.675 58.200 0.187 0.000 0.852 133 S CB 1.835 65.153 63.200 0.197 0.000 1.119 133 S HN 0.912 nan 8.310 nan 0.000 0.465 134 D N 0.247 120.481 120.400 -0.277 0.000 2.509 134 D HA 0.304 4.944 4.640 -0.000 0.000 0.275 134 D C 0.422 176.649 176.300 -0.122 0.000 1.189 134 D CA -0.045 53.519 54.000 -0.725 0.000 1.098 134 D CB -0.514 39.439 40.800 -1.412 0.000 1.177 134 D HN 0.529 nan 8.370 nan 0.000 0.599 135 D N -1.830 118.522 120.400 -0.080 0.000 2.340 135 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 135 D C 0.723 177.137 176.300 0.190 0.000 1.039 135 D CA 0.204 54.234 54.000 0.051 0.000 0.866 135 D CB 0.187 40.993 40.800 0.010 0.000 0.913 135 D HN 0.155 nan 8.370 nan 0.000 0.523 136 S N -1.693 114.077 115.700 0.117 0.000 2.691 136 S HA 0.165 4.634 4.470 -0.000 0.000 0.258 136 S C -0.310 173.894 174.600 -0.659 0.000 1.078 136 S CA -0.284 57.852 58.200 -0.106 0.000 1.000 136 S CB 0.544 63.630 63.200 -0.191 0.000 0.942 136 S HN 0.283 nan 8.310 nan 0.000 0.521 137 H N -0.282 118.607 119.070 -0.301 0.000 2.928 137 H HA 0.610 5.166 4.556 -0.000 0.000 0.371 137 H C -0.969 173.998 175.328 -0.601 0.000 1.186 137 H CA -0.720 54.992 56.048 -0.561 0.000 1.134 137 H CB 1.067 30.447 29.762 -0.638 0.000 1.824 137 H HN 0.002 nan 8.280 nan 0.000 0.554 138 L N 1.405 122.323 121.223 -0.509 0.000 2.375 138 L HA 0.427 4.766 4.340 -0.000 0.000 0.268 138 L C -0.942 175.612 176.870 -0.527 0.000 1.058 138 L CA -0.740 53.883 54.840 -0.362 0.000 0.803 138 L CB 0.730 42.609 42.059 -0.300 0.000 1.212 138 L HN 0.518 nan 8.230 nan 0.000 0.451 139 Y N 1.733 122.017 120.300 -0.026 0.000 2.350 139 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 139 Y C -0.051 175.872 175.900 0.039 0.000 0.961 139 Y CA -0.498 57.617 58.100 0.025 0.000 1.100 139 Y CB 2.033 40.561 38.460 0.114 0.000 1.179 139 Y HN 0.443 nan 8.280 nan 0.000 0.454 140 M N 3.131 122.801 119.600 0.116 0.000 2.321 140 M HA 0.531 5.011 4.480 -0.000 0.000 0.315 140 M C -0.861 175.489 176.300 0.082 0.000 1.052 140 M CA -0.487 54.858 55.300 0.076 0.000 0.936 140 M CB 1.424 34.009 32.600 -0.025 0.000 1.639 140 M HN 0.624 nan 8.290 nan 0.000 0.433 141 S N 2.099 117.865 115.700 0.110 0.000 2.554 141 S HA 0.373 4.843 4.470 -0.000 0.000 0.278 141 S C -0.255 174.358 174.600 0.022 0.000 1.242 141 S CA -0.451 57.791 58.200 0.070 0.000 1.051 141 S CB 0.662 63.950 63.200 0.147 0.000 0.986 141 S HN 0.810 nan 8.310 nan 0.000 0.502 142 D N 1.674 121.974 120.400 -0.167 0.000 2.563 142 D HA 0.259 4.899 4.640 -0.000 0.000 0.237 142 D C 1.078 176.886 176.300 -0.820 0.000 1.282 142 D CA 0.310 54.166 54.000 -0.239 0.000 0.816 142 D CB -0.321 40.445 40.800 -0.057 0.000 1.066 142 D HN 0.889 nan 8.370 nan 0.000 0.501 143 G N 0.309 108.303 108.800 -1.344 0.000 2.225 143 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.254 143 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.254 143 G C 0.628 175.113 174.900 -0.691 0.000 0.988 143 G CA 0.687 44.678 45.100 -1.848 0.000 0.625 143 G HN 0.869 nan 8.290 nan 0.000 0.527 144 T N -2.436 111.882 114.554 -0.394 0.000 2.852 144 T HA 0.747 5.097 4.350 -0.000 0.000 0.281 144 T C 1.543 176.167 174.700 -0.127 0.000 0.993 144 T CA 0.526 62.515 62.100 -0.185 0.000 0.933 144 T CB 1.660 70.464 68.868 -0.107 0.000 1.187 144 T HN 1.373 nan 8.240 nan 0.000 0.559 145 A N -0.093 122.687 122.820 -0.066 0.000 2.251 145 A HA 0.462 4.782 4.320 -0.000 0.000 0.209 145 A C 0.710 178.282 177.584 -0.020 0.000 1.187 145 A CA -0.189 51.828 52.037 -0.033 0.000 0.823 145 A CB -0.335 18.655 19.000 -0.015 0.000 0.846 145 A HN 0.624 nan 8.150 nan 0.000 0.486 146 V N 1.953 121.851 119.914 -0.028 0.000 2.318 146 V HA 0.264 4.383 4.120 -0.000 0.000 0.271 146 V C -0.167 175.927 176.094 -0.001 0.000 1.030 146 V CA -0.343 61.951 62.300 -0.010 0.000 0.844 146 V CB 0.807 32.623 31.823 -0.012 0.000 1.015 146 V HN 0.371 nan 8.190 nan 0.000 0.460 147 I N 5.707 126.294 120.570 0.029 0.000 2.441 147 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 147 I C 0.748 176.901 176.117 0.059 0.000 1.049 147 I CA -0.149 61.190 61.300 0.065 0.000 1.381 147 I CB 0.588 38.665 38.000 0.128 0.000 1.409 147 I HN 0.505 nan 8.210 nan 0.000 0.523 148 R N 5.516 126.035 120.500 0.030 0.000 2.357 148 R HA 0.354 4.694 4.340 -0.000 0.000 0.296 148 R C -0.338 175.918 176.300 -0.074 0.000 1.052 148 R CA -0.729 55.358 56.100 -0.022 0.000 0.988 148 R CB 1.011 31.288 30.300 -0.038 0.000 1.025 148 R HN 0.453 nan 8.270 nan 0.000 0.469 149 K N 4.163 124.470 120.400 -0.155 0.000 2.240 149 K HA 0.341 4.660 4.320 -0.000 0.000 0.271 149 K C -1.004 175.417 176.600 -0.299 0.000 1.018 149 K CA -0.385 55.683 56.287 -0.366 0.000 0.874 149 K CB 0.700 32.955 32.500 -0.410 0.000 1.098 149 K HN 0.450 nan 8.250 nan 0.000 0.458 150 L N 2.718 123.749 121.223 -0.319 0.000 2.342 150 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 150 L C -0.357 176.371 176.870 -0.236 0.000 1.008 150 L CA -1.226 53.466 54.840 -0.245 0.000 0.818 150 L CB 1.737 43.636 42.059 -0.267 0.000 1.296 150 L HN 0.685 nan 8.230 nan 0.000 0.427 151 D N 2.641 122.916 120.400 -0.209 0.000 2.383 151 D HA 0.130 4.770 4.640 -0.000 0.000 0.252 151 D C -1.810 174.220 176.300 -0.452 0.000 1.166 151 D CA -1.237 52.598 54.000 -0.275 0.000 0.879 151 D CB 1.498 42.183 40.800 -0.192 0.000 1.164 151 D HN 0.181 nan 8.370 nan 0.000 0.462 152 P HA -0.070 nan 4.420 nan 0.000 0.217 152 P C 0.425 177.381 177.300 -0.574 0.000 1.150 152 P CA 0.767 63.320 63.100 -0.912 0.000 0.832 152 P CB 0.294 30.814 31.700 -1.966 0.000 0.787 153 D N -1.599 118.569 120.400 -0.387 0.000 2.162 153 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 153 D C 1.823 178.006 176.300 -0.194 0.000 0.967 153 D CA 1.746 55.623 54.000 -0.206 0.000 0.840 153 D CB -0.736 39.998 40.800 -0.110 0.000 0.972 153 D HN 0.258 nan 8.370 nan 0.000 0.482 154 T N -2.241 112.186 114.554 -0.211 0.000 3.022 154 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 154 T C 1.391 175.951 174.700 -0.233 0.000 1.060 154 T CA -0.102 61.894 62.100 -0.173 0.000 1.013 154 T CB 0.257 69.051 68.868 -0.124 0.000 0.982 154 T HN 0.079 nan 8.240 nan 0.000 0.508 155 L N -0.350 120.672 121.223 -0.334 0.000 4.625 155 L HA -0.209 4.130 4.340 -0.000 0.000 0.428 155 L C 0.271 177.003 176.870 -0.230 0.000 1.129 155 L CA 0.659 55.259 54.840 -0.400 0.000 0.978 155 L CB -2.112 39.505 42.059 -0.737 0.000 2.043 155 L HN 0.446 nan 8.230 nan 0.000 0.847 156 Q N 0.365 120.065 119.800 -0.166 0.000 2.327 156 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 156 Q C 0.438 176.374 176.000 -0.106 0.000 0.952 156 Q CA -0.145 55.598 55.803 -0.100 0.000 0.884 156 Q CB 0.856 29.546 28.738 -0.080 0.000 1.224 156 Q HN 0.215 nan 8.270 nan 0.000 0.422 157 Q N 1.484 121.240 119.800 -0.073 0.000 2.297 157 Q HA 0.110 4.450 4.340 -0.000 0.000 0.267 157 Q C 0.205 176.156 176.000 -0.082 0.000 1.006 157 Q CA -0.156 55.598 55.803 -0.082 0.000 0.896 157 Q CB 0.685 29.392 28.738 -0.052 0.000 1.186 157 Q HN 0.659 nan 8.270 nan 0.000 0.392 158 V N 0.578 120.427 119.914 -0.108 0.000 3.477 158 V HA 0.647 4.766 4.120 -0.000 0.000 0.297 158 V C 0.343 176.361 176.094 -0.127 0.000 1.433 158 V CA 0.506 62.744 62.300 -0.104 0.000 1.052 158 V CB 0.326 32.097 31.823 -0.086 0.000 0.895 158 V HN 0.719 nan 8.190 nan 0.000 0.438 159 G N 0.003 108.722 108.800 -0.136 0.000 0.000 159 G HA2 0.623 4.583 3.960 -0.000 0.000 0.000 159 G HA3 0.623 4.583 3.960 -0.000 0.000 0.000 159 G C -1.092 173.756 174.900 -0.085 0.000 0.000 159 G CA 0.147 45.177 45.100 -0.117 0.000 0.000 159 G HN 1.106 nan 8.290 nan 0.000 0.000 160 S N -1.653 114.019 115.700 -0.046 0.000 2.625 160 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 160 S C -1.402 173.213 174.600 0.025 0.000 1.161 160 S CA -0.838 57.358 58.200 -0.007 0.000 0.820 160 S CB 1.818 65.013 63.200 -0.009 0.000 1.137 160 S HN 0.905 nan 8.310 nan 0.000 0.470 161 I N 1.075 121.676 120.570 0.051 0.000 2.478 161 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 161 I C -0.646 175.489 176.117 0.029 0.000 1.042 161 I CA -0.610 60.721 61.300 0.052 0.000 1.067 161 I CB 2.065 40.120 38.000 0.091 0.000 1.233 161 I HN 0.501 nan 8.210 nan 0.000 0.431 162 K N 6.418 126.826 120.400 0.012 0.000 2.262 162 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 162 K C -1.001 175.597 176.600 -0.004 0.000 1.066 162 K CA -0.364 55.925 56.287 0.002 0.000 0.901 162 K CB 1.216 33.715 32.500 -0.002 0.000 1.089 162 K HN 0.366 nan 8.250 nan 0.000 0.476 163 V N 4.442 124.353 119.914 -0.004 0.000 2.498 163 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 163 V C 0.424 176.510 176.094 -0.014 0.000 1.048 163 V CA -0.477 61.815 62.300 -0.014 0.000 0.967 163 V CB 1.136 32.955 31.823 -0.007 0.000 0.988 163 V HN 0.918 nan 8.190 nan 0.000 0.473 164 T N 1.684 116.220 114.554 -0.031 0.000 2.900 164 T HA 0.841 5.190 4.350 -0.000 0.000 0.295 164 T C -0.603 174.067 174.700 -0.050 0.000 1.044 164 T CA -0.658 61.428 62.100 -0.023 0.000 0.995 164 T CB 2.087 70.943 68.868 -0.019 0.000 1.072 164 T HN 0.999 nan 8.240 nan 0.000 0.473 165 A N 0.982 123.795 122.820 -0.011 0.000 2.332 165 A HA 0.787 5.107 4.320 -0.000 0.000 0.300 165 A C 1.112 178.712 177.584 0.026 0.000 1.153 165 A CA -0.281 51.734 52.037 -0.037 0.000 0.764 165 A CB 0.043 19.088 19.000 0.076 0.000 1.174 165 A HN 2.352 nan 8.150 nan 0.000 0.467 166 G N 1.281 110.071 108.800 -0.017 0.000 2.321 166 G HA2 0.113 4.073 3.960 -0.000 0.000 0.287 166 G HA3 0.113 4.073 3.960 -0.000 0.000 0.287 166 G C 1.601 176.508 174.900 0.012 0.000 1.018 166 G CA 1.481 46.585 45.100 0.008 0.000 0.855 166 G HN 2.795 nan 8.290 nan 0.000 0.507 167 G N -1.731 107.069 108.800 -0.001 0.000 2.225 167 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.254 167 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.254 167 G C 0.482 175.389 174.900 0.011 0.000 0.988 167 G CA 0.784 45.886 45.100 0.002 0.000 0.625 167 G HN 1.042 nan 8.290 nan 0.000 0.527 168 R N 1.453 121.969 120.500 0.026 0.000 2.308 168 R HA 0.464 4.804 4.340 -0.000 0.000 0.305 168 R C -2.457 173.861 176.300 0.031 0.000 1.053 168 R CA -1.799 54.319 56.100 0.031 0.000 0.957 168 R CB 0.811 31.140 30.300 0.048 0.000 1.022 168 R HN 0.090 nan 8.270 nan 0.000 0.461 169 P HA -0.090 nan 4.420 nan 0.000 0.264 169 P C -0.976 176.341 177.300 0.027 0.000 1.183 169 P CA -0.004 63.105 63.100 0.015 0.000 0.763 169 P CB 0.480 32.183 31.700 0.005 0.000 0.807 170 L N 4.594 125.836 121.223 0.032 0.000 2.294 170 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 170 L C -0.150 176.734 176.870 0.022 0.000 1.015 170 L CA -0.301 54.571 54.840 0.053 0.000 0.831 170 L CB 0.437 42.558 42.059 0.102 0.000 1.217 170 L HN 0.309 nan 8.230 nan 0.000 0.420 171 D N 2.459 122.859 120.400 0.000 0.000 2.650 171 D HA 0.349 4.989 4.640 -0.000 0.000 0.255 171 D C -0.540 175.746 176.300 -0.023 0.000 1.135 171 D CA -0.618 53.359 54.000 -0.040 0.000 1.099 171 D CB 0.417 41.182 40.800 -0.059 0.000 1.273 171 D HN 0.475 nan 8.370 nan 0.000 0.628 172 N N -0.814 117.841 118.700 -0.075 0.000 2.708 172 N HA -0.139 4.601 4.740 -0.000 0.000 0.255 172 N C -0.897 174.803 175.510 0.317 0.000 1.046 172 N CA 0.207 53.349 53.050 0.153 0.000 0.715 172 N CB -1.081 37.533 38.487 0.212 0.000 0.895 172 N HN 0.426 nan 8.380 nan 0.000 0.545 173 L N 1.892 123.248 121.223 0.221 0.000 2.314 173 L HA 0.200 4.540 4.340 -0.000 0.000 0.275 173 L C 1.549 178.714 176.870 0.491 0.000 1.068 173 L CA -0.590 54.432 54.840 0.303 0.000 0.894 173 L CB 0.678 42.833 42.059 0.161 0.000 1.275 173 L HN 0.225 nan 8.230 nan 0.000 0.432 174 N N 1.060 120.096 118.700 0.560 0.000 2.412 174 N HA -0.035 4.704 4.740 -0.000 0.000 0.184 174 N C 0.140 175.823 175.510 0.289 0.000 1.101 174 N CA 0.231 53.582 53.050 0.503 0.000 0.881 174 N CB 0.477 39.094 38.487 0.217 0.000 0.969 174 N HN 0.570 nan 8.380 nan 0.000 0.459 175 E N -0.339 120.014 120.200 0.254 0.000 2.375 175 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 175 E C -1.919 174.792 176.600 0.185 0.000 0.972 175 E CA -0.665 55.851 56.400 0.194 0.000 0.782 175 E CB 1.269 31.049 29.700 0.132 0.000 1.229 175 E HN 0.098 nan 8.360 nan 0.000 0.439 176 L N 2.046 123.383 121.223 0.190 0.000 2.333 176 L HA 0.805 5.145 4.340 -0.000 0.000 0.263 176 L C -0.827 176.158 176.870 0.192 0.000 1.014 176 L CA -1.117 53.829 54.840 0.178 0.000 0.820 176 L CB 2.224 44.407 42.059 0.206 0.000 1.352 176 L HN 0.604 nan 8.230 nan 0.000 0.421 177 E N 0.754 121.052 120.200 0.164 0.000 2.347 177 E HA 0.183 4.532 4.350 -0.000 0.000 0.285 177 E C -1.964 174.735 176.600 0.165 0.000 0.925 177 E CA -0.475 56.048 56.400 0.206 0.000 0.779 177 E CB 1.567 31.378 29.700 0.186 0.000 1.233 177 E HN 0.460 nan 8.360 nan 0.000 0.414 178 W N 6.388 127.713 121.300 0.042 0.000 2.311 178 W HA 0.563 5.223 4.660 -0.000 0.000 0.310 178 W C -1.240 175.237 176.519 -0.071 0.000 1.274 178 W CA -0.403 56.923 57.345 -0.032 0.000 1.215 178 W CB 0.950 30.425 29.460 0.025 0.000 1.227 178 W HN 0.338 nan 8.180 nan 0.000 0.523 179 V N 6.291 125.867 119.914 -0.564 0.000 2.488 179 V HA 0.093 4.213 4.120 -0.000 0.000 0.293 179 V C -0.036 175.689 176.094 -0.615 0.000 1.027 179 V CA -1.017 60.855 62.300 -0.712 0.000 0.862 179 V CB 1.283 32.588 31.823 -0.864 0.000 1.008 179 V HN 0.748 nan 8.190 nan 0.000 0.428 180 N N 3.831 122.348 118.700 -0.304 0.000 2.705 180 N HA -0.226 4.514 4.740 -0.000 0.000 0.255 180 N C 1.092 176.476 175.510 -0.209 0.000 1.008 180 N CA 0.713 53.679 53.050 -0.139 0.000 0.742 180 N CB -0.661 37.728 38.487 -0.164 0.000 0.906 180 N HN 1.480 nan 8.380 nan 0.000 0.541 181 G N -1.097 107.570 108.800 -0.222 0.000 2.159 181 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 181 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 181 G C -0.174 174.319 174.900 -0.678 0.000 0.977 181 G CA 0.727 45.721 45.100 -0.176 0.000 0.652 181 G HN 0.575 nan 8.290 nan 0.000 0.531 182 E N -1.156 118.400 120.200 -1.074 0.000 2.336 182 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 182 E C -0.989 174.872 176.600 -1.233 0.000 0.906 182 E CA -1.164 54.666 56.400 -0.950 0.000 0.781 182 E CB 2.179 31.552 29.700 -0.544 0.000 1.261 182 E HN 0.161 nan 8.360 nan 0.000 0.436 183 L N 2.605 123.337 121.223 -0.817 0.000 2.272 183 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 183 L C -1.415 175.283 176.870 -0.286 0.000 1.032 183 L CA -0.165 54.371 54.840 -0.507 0.000 0.810 183 L CB 0.557 42.431 42.059 -0.307 0.000 1.205 183 L HN 0.416 nan 8.230 nan 0.000 0.422 184 L N 5.452 126.558 121.223 -0.194 0.000 2.307 184 L HA 0.783 5.123 4.340 -0.000 0.000 0.282 184 L C -0.063 176.803 176.870 -0.007 0.000 1.051 184 L CA -0.577 54.202 54.840 -0.101 0.000 0.804 184 L CB 1.455 43.462 42.059 -0.087 0.000 1.197 184 L HN 0.816 nan 8.230 nan 0.000 0.431 185 A N 2.808 125.645 122.820 0.028 0.000 2.381 185 A HA 0.455 4.775 4.320 -0.000 0.000 0.299 185 A C -0.826 176.834 177.584 0.126 0.000 1.049 185 A CA -0.656 51.435 52.037 0.091 0.000 0.715 185 A CB 1.294 20.346 19.000 0.088 0.000 1.222 185 A HN 0.695 nan 8.150 nan 0.000 0.428 186 N N 1.019 119.809 118.700 0.150 0.000 2.520 186 N HA 0.396 5.135 4.740 -0.000 0.000 0.273 186 N C -0.745 174.896 175.510 0.219 0.000 1.155 186 N CA 0.221 53.374 53.050 0.173 0.000 0.967 186 N CB 0.931 39.521 38.487 0.171 0.000 1.092 186 N HN 0.299 nan 8.380 nan 0.000 0.457 187 V N 6.403 126.428 119.914 0.185 0.000 2.250 187 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 187 V C 1.101 177.251 176.094 0.094 0.000 1.043 187 V CA -0.793 61.581 62.300 0.125 0.000 0.814 187 V CB 0.013 31.869 31.823 0.056 0.000 1.072 187 V HN 0.833 nan 8.190 nan 0.000 0.451 188 W N 5.142 126.499 121.300 0.095 0.000 2.392 188 W HA -0.149 4.511 4.660 -0.000 0.000 0.279 188 W C 1.177 177.727 176.519 0.052 0.000 1.225 188 W CA 1.243 58.632 57.345 0.074 0.000 1.233 188 W CB -0.561 28.944 29.460 0.076 0.000 1.122 188 W HN 0.643 nan 8.180 nan 0.000 0.561 189 L N 0.557 121.348 121.223 -0.720 0.000 2.554 189 L HA 0.279 4.618 4.340 -0.000 0.000 0.226 189 L C 1.936 178.610 176.870 -0.325 0.000 1.137 189 L CA 2.141 56.527 54.840 -0.757 0.000 0.863 189 L CB -1.233 40.128 42.059 -1.163 0.000 0.985 189 L HN -0.053 nan 8.230 nan 0.000 0.451 190 T N -2.142 112.271 114.554 -0.235 0.000 3.040 190 T HA 0.197 4.547 4.350 -0.000 0.000 0.266 190 T C 0.901 175.529 174.700 -0.121 0.000 1.005 190 T CA 0.586 62.565 62.100 -0.202 0.000 0.906 190 T CB -0.250 68.430 68.868 -0.312 0.000 1.082 190 T HN 0.444 nan 8.240 nan 0.000 0.531 191 S N 0.637 116.324 115.700 -0.022 0.000 3.380 191 S HA -0.152 4.317 4.470 -0.000 0.000 0.300 191 S C 0.255 174.868 174.600 0.022 0.000 1.255 191 S CA 0.748 58.974 58.200 0.044 0.000 0.963 191 S CB -1.194 62.030 63.200 0.039 0.000 1.106 191 S HN 0.693 nan 8.310 nan 0.000 0.629 192 R N -0.106 120.390 120.500 -0.006 0.000 2.604 192 R HA 0.715 5.054 4.340 -0.000 0.000 0.287 192 R C -0.094 176.272 176.300 0.110 0.000 0.970 192 R CA -0.642 55.470 56.100 0.019 0.000 0.946 192 R CB 1.105 31.340 30.300 -0.108 0.000 1.127 192 R HN 0.254 nan 8.270 nan 0.000 0.473 193 I N 1.652 122.304 120.570 0.138 0.000 2.359 193 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 193 I C 0.078 176.337 176.117 0.237 0.000 0.987 193 I CA -0.652 60.737 61.300 0.148 0.000 1.225 193 I CB 1.890 39.928 38.000 0.063 0.000 1.366 193 I HN 0.618 nan 8.210 nan 0.000 0.466 194 A N 7.031 129.980 122.820 0.215 0.000 2.301 194 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 194 A C -0.099 177.446 177.584 -0.064 0.000 1.185 194 A CA -0.538 51.545 52.037 0.078 0.000 0.830 194 A CB 0.321 19.355 19.000 0.055 0.000 1.112 194 A HN 0.727 nan 8.150 nan 0.000 0.508 195 R N 2.022 122.431 120.500 -0.152 0.000 2.202 195 R HA 0.464 4.804 4.340 -0.000 0.000 0.334 195 R C -1.082 175.079 176.300 -0.232 0.000 1.036 195 R CA 0.002 55.988 56.100 -0.190 0.000 0.878 195 R CB 0.832 31.022 30.300 -0.184 0.000 1.067 195 R HN 0.684 nan 8.270 nan 0.000 0.457 196 I N 1.874 122.304 120.570 -0.233 0.000 2.377 196 I HA 0.090 4.260 4.170 -0.000 0.000 0.293 196 I C -0.026 175.947 176.117 -0.240 0.000 0.987 196 I CA -0.764 60.406 61.300 -0.217 0.000 1.185 196 I CB 1.671 39.570 38.000 -0.168 0.000 1.341 196 I HN 0.416 nan 8.210 nan 0.000 0.455 197 D N 9.137 129.422 120.400 -0.191 0.000 2.338 197 D HA 0.124 4.764 4.640 -0.000 0.000 0.255 197 D C -1.597 174.627 176.300 -0.127 0.000 1.237 197 D CA -2.176 51.724 54.000 -0.166 0.000 0.883 197 D CB 1.381 42.106 40.800 -0.124 0.000 1.087 197 D HN 0.227 nan 8.370 nan 0.000 0.485 198 P HA -0.036 nan 4.420 nan 0.000 0.225 198 P C 0.951 178.269 177.300 0.030 0.000 1.156 198 P CA 0.468 63.551 63.100 -0.028 0.000 0.787 198 P CB 0.227 31.968 31.700 0.069 0.000 0.802 199 A N 0.871 123.699 122.820 0.013 0.000 1.969 199 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 199 A C 2.278 179.862 177.584 0.000 0.000 1.169 199 A CA 2.199 54.247 52.037 0.019 0.000 0.635 199 A CB -1.026 17.982 19.000 0.012 0.000 0.810 199 A HN 0.401 nan 8.150 nan 0.000 0.445 200 S N -3.600 112.088 115.700 -0.020 0.000 2.524 200 S HA 0.418 4.888 4.470 -0.000 0.000 0.222 200 S C 1.451 176.033 174.600 -0.030 0.000 1.040 200 S CA 1.160 59.345 58.200 -0.026 0.000 0.915 200 S CB 0.145 63.322 63.200 -0.039 0.000 0.831 200 S HN 1.876 nan 8.310 nan 0.000 0.492 201 G N 1.521 110.299 108.800 -0.037 0.000 2.184 201 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 201 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 201 G C -0.119 174.741 174.900 -0.067 0.000 0.975 201 G CA 0.407 45.483 45.100 -0.040 0.000 0.642 201 G HN 0.615 nan 8.290 nan 0.000 0.536 202 K N 0.281 120.631 120.400 -0.084 0.000 2.174 202 K HA 0.543 4.863 4.320 -0.000 0.000 0.275 202 K C 0.536 177.038 176.600 -0.164 0.000 1.015 202 K CA -0.756 55.466 56.287 -0.108 0.000 0.933 202 K CB 2.190 34.634 32.500 -0.094 0.000 1.025 202 K HN 0.016 nan 8.250 nan 0.000 0.463 203 V N 3.961 123.741 119.914 -0.223 0.000 2.479 203 V HA -0.057 4.063 4.120 -0.000 0.000 0.281 203 V C 1.300 177.191 176.094 -0.338 0.000 1.031 203 V CA 0.066 62.154 62.300 -0.352 0.000 1.038 203 V CB 0.898 32.358 31.823 -0.604 0.000 0.981 203 V HN 0.765 nan 8.190 nan 0.000 0.478 204 V N 2.235 121.970 119.914 -0.299 0.000 3.307 204 V HA 0.691 4.811 4.120 -0.000 0.000 0.253 204 V C 0.649 176.591 176.094 -0.253 0.000 1.149 204 V CA 0.868 63.027 62.300 -0.236 0.000 1.112 204 V CB -0.066 31.654 31.823 -0.172 0.000 0.777 204 V HN 0.999 nan 8.190 nan 0.000 0.464 205 A N -1.391 121.227 122.820 -0.336 0.000 2.605 205 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 205 A C -1.742 175.649 177.584 -0.321 0.000 1.062 205 A CA -0.798 51.073 52.037 -0.276 0.000 0.682 205 A CB 0.487 19.419 19.000 -0.113 0.000 1.278 205 A HN 0.375 nan 8.150 nan 0.000 0.410 206 W N 0.627 121.917 121.300 -0.017 0.000 2.449 206 W HA 0.673 5.333 4.660 -0.000 0.000 0.331 206 W C -0.245 176.271 176.519 -0.006 0.000 1.119 206 W CA -0.514 56.822 57.345 -0.015 0.000 1.240 206 W CB 1.320 30.775 29.460 -0.007 0.000 1.251 206 W HN 0.438 nan 8.180 nan 0.000 0.576 207 I N 2.418 123.141 120.570 0.255 0.000 2.382 207 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 207 I C -0.507 175.666 176.117 0.094 0.000 1.002 207 I CA -0.599 60.782 61.300 0.135 0.000 1.135 207 I CB 1.200 39.221 38.000 0.035 0.000 1.288 207 I HN 0.258 nan 8.210 nan 0.000 0.448 208 D N 7.394 127.854 120.400 0.100 0.000 2.428 208 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 208 D C 0.211 176.529 176.300 0.031 0.000 1.123 208 D CA -0.131 53.901 54.000 0.053 0.000 0.869 208 D CB 1.005 41.843 40.800 0.064 0.000 1.032 208 D HN 0.464 nan 8.370 nan 0.000 0.506 209 L N 3.939 125.131 121.223 -0.051 0.000 2.728 209 L HA 0.055 4.395 4.340 -0.000 0.000 0.235 209 L C 2.215 179.078 176.870 -0.011 0.000 1.197 209 L CA -0.130 54.639 54.840 -0.118 0.000 0.992 209 L CB -0.101 41.865 42.059 -0.154 0.000 1.263 209 L HN 0.492 nan 8.230 nan 0.000 0.484 210 Q N 0.510 120.321 119.800 0.018 0.000 2.152 210 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 210 Q C 2.164 178.152 176.000 -0.020 0.000 0.985 210 Q CA 1.732 57.538 55.803 0.006 0.000 0.863 210 Q CB -0.415 28.324 28.738 0.002 0.000 0.904 210 Q HN 0.441 nan 8.270 nan 0.000 0.422 211 A N 1.397 124.223 122.820 0.011 0.000 2.084 211 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 211 A C 2.046 179.560 177.584 -0.117 0.000 1.161 211 A CA 1.299 53.325 52.037 -0.017 0.000 0.653 211 A CB -0.474 18.554 19.000 0.047 0.000 0.802 211 A HN 0.442 nan 8.150 nan 0.000 0.457 212 L N -0.676 120.434 121.223 -0.189 0.000 2.513 212 L HA 0.102 4.442 4.340 -0.000 0.000 0.222 212 L C 0.076 176.587 176.870 -0.600 0.000 1.096 212 L CA -0.259 54.331 54.840 -0.417 0.000 0.857 212 L CB 0.019 41.805 42.059 -0.455 0.000 1.026 212 L HN 0.039 nan 8.230 nan 0.000 0.469 213 V N 1.905 121.595 119.914 -0.374 0.000 2.521 213 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 213 V C -1.047 174.810 176.094 -0.394 0.000 1.034 213 V CA -0.706 61.365 62.300 -0.380 0.000 1.045 213 V CB 0.905 32.726 31.823 -0.004 0.000 0.974 213 V HN 0.034 nan 8.190 nan 0.000 0.480 214 P HA -0.101 nan 4.420 nan 0.000 0.216 214 P C 0.229 177.431 177.300 -0.163 0.000 1.150 214 P CA 1.448 64.348 63.100 -0.334 0.000 0.843 214 P CB 0.136 31.648 31.700 -0.313 0.000 0.787 215 D N -2.573 117.762 120.400 -0.107 0.000 2.584 215 D HA 0.192 4.832 4.640 -0.000 0.000 0.238 215 D C 0.429 176.718 176.300 -0.018 0.000 1.302 215 D CA -0.577 53.390 54.000 -0.054 0.000 0.884 215 D CB 0.285 41.062 40.800 -0.038 0.000 1.456 215 D HN -0.061 nan 8.370 nan 0.000 0.528 216 A N 2.626 125.435 122.820 -0.020 0.000 2.019 216 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 216 A C 1.690 179.279 177.584 0.008 0.000 1.164 216 A CA 1.802 53.843 52.037 0.007 0.000 0.644 216 A CB -0.338 18.660 19.000 -0.003 0.000 0.805 216 A HN 0.609 nan 8.150 nan 0.000 0.449 217 D N 0.687 121.085 120.400 -0.003 0.000 2.263 217 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 217 D C 0.905 177.210 176.300 0.007 0.000 0.971 217 D CA 1.030 55.029 54.000 -0.001 0.000 0.867 217 D CB -0.541 40.255 40.800 -0.008 0.000 0.929 217 D HN 0.421 nan 8.370 nan 0.000 0.492 218 A N 0.288 123.116 122.820 0.013 0.000 2.279 218 A HA 0.473 4.793 4.320 -0.000 0.000 0.303 218 A C -0.224 177.380 177.584 0.034 0.000 1.108 218 A CA -0.775 51.274 52.037 0.019 0.000 0.830 218 A CB 0.581 19.590 19.000 0.015 0.000 1.106 218 A HN 0.223 nan 8.150 nan 0.000 0.493 219 L N 1.139 122.383 121.223 0.036 0.000 2.601 219 L HA 0.292 4.631 4.340 -0.000 0.000 0.277 219 L C -0.112 176.798 176.870 0.068 0.000 1.219 219 L CA 1.556 56.427 54.840 0.052 0.000 0.915 219 L CB -0.063 42.023 42.059 0.045 0.000 1.160 219 L HN 0.607 nan 8.230 nan 0.000 0.494 220 T N 4.437 119.056 114.554 0.108 0.000 2.879 220 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 220 T C -0.944 173.878 174.700 0.204 0.000 0.993 220 T CA -0.549 61.631 62.100 0.134 0.000 0.975 220 T CB 1.244 70.215 68.868 0.172 0.000 0.981 220 T HN 0.763 nan 8.240 nan 0.000 0.439 221 D N 0.575 121.030 120.400 0.093 0.000 2.494 221 D HA 0.388 5.028 4.640 -0.000 0.000 0.259 221 D C 1.272 177.339 176.300 -0.388 0.000 1.109 221 D CA -0.776 53.235 54.000 0.018 0.000 1.040 221 D CB 0.450 41.260 40.800 0.016 0.000 1.175 221 D HN 0.324 nan 8.370 nan 0.000 0.584 222 S N -2.030 113.153 115.700 -0.861 0.000 2.607 222 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 222 S C 1.552 175.736 174.600 -0.693 0.000 0.969 222 S CA 0.852 58.271 58.200 -1.301 0.000 0.927 222 S CB -1.131 61.079 63.200 -1.650 0.000 0.772 222 S HN 0.697 nan 8.310 nan 0.000 0.533 223 T N -1.452 112.838 114.554 -0.440 0.000 3.081 223 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 223 T C 0.627 175.185 174.700 -0.237 0.000 1.100 223 T CA -0.251 61.670 62.100 -0.298 0.000 1.038 223 T CB -0.524 68.227 68.868 -0.195 0.000 0.962 223 T HN 0.449 nan 8.240 nan 0.000 0.516 224 N N 1.147 119.730 118.700 -0.196 0.000 2.385 224 N HA 0.217 4.957 4.740 -0.000 0.000 0.291 224 N C -0.719 174.743 175.510 -0.081 0.000 1.298 224 N CA -0.592 52.389 53.050 -0.116 0.000 0.955 224 N CB 0.255 38.715 38.487 -0.045 0.000 1.096 224 N HN 0.079 nan 8.380 nan 0.000 0.543 225 D N 1.201 121.613 120.400 0.021 0.000 2.994 225 D HA 0.084 4.724 4.640 -0.000 0.000 0.240 225 D C -0.485 176.038 176.300 0.372 0.000 1.195 225 D CA -0.041 54.061 54.000 0.170 0.000 0.957 225 D CB -0.594 40.317 40.800 0.184 0.000 1.105 225 D HN 0.204 nan 8.370 nan 0.000 0.477 226 V N -1.709 118.313 119.914 0.180 0.000 2.881 226 V HA 0.243 4.363 4.120 -0.000 0.000 0.303 226 V C 0.753 176.935 176.094 0.147 0.000 1.070 226 V CA -1.205 61.221 62.300 0.211 0.000 1.074 226 V CB 1.152 33.008 31.823 0.055 0.000 1.012 226 V HN 0.175 nan 8.190 nan 0.000 0.482 227 L N 2.601 123.950 121.223 0.211 0.000 2.540 227 L HA 0.192 4.532 4.340 -0.000 0.000 0.276 227 L C 0.854 177.633 176.870 -0.152 0.000 1.212 227 L CA 0.806 55.558 54.840 -0.147 0.000 0.893 227 L CB 0.080 42.194 42.059 0.091 0.000 1.138 227 L HN 1.023 nan 8.230 nan 0.000 0.491 228 N N 1.860 120.390 118.700 -0.283 0.000 1.997 228 N HA 0.246 4.986 4.740 -0.000 0.000 0.225 228 N C -0.540 174.904 175.510 -0.109 0.000 1.383 228 N CA 0.059 53.022 53.050 -0.144 0.000 0.770 228 N CB 0.742 39.135 38.487 -0.157 0.000 1.178 228 N HN 0.661 nan 8.380 nan 0.000 0.515 229 G N 0.991 109.697 108.800 -0.157 0.000 2.739 229 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 229 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 229 G C -1.311 173.586 174.900 -0.005 0.000 1.478 229 G CA -0.255 44.808 45.100 -0.062 0.000 1.062 229 G HN 0.093 nan 8.290 nan 0.000 0.532 230 I N 1.818 122.443 120.570 0.092 0.000 2.439 230 I HA 0.628 4.797 4.170 -0.000 0.000 0.285 230 I C 0.059 176.316 176.117 0.234 0.000 1.021 230 I CA -0.818 60.566 61.300 0.140 0.000 1.091 230 I CB 2.220 40.289 38.000 0.115 0.000 1.242 230 I HN 0.590 nan 8.210 nan 0.000 0.439 231 A N 6.038 129.044 122.820 0.309 0.000 2.393 231 A HA 0.782 5.102 4.320 -0.000 0.000 0.306 231 A C -1.572 176.304 177.584 0.486 0.000 1.050 231 A CA -0.387 51.906 52.037 0.427 0.000 0.724 231 A CB 1.363 20.636 19.000 0.455 0.000 1.248 231 A HN 0.538 nan 8.150 nan 0.000 0.424 232 F N 2.344 122.451 119.950 0.261 0.000 2.467 232 F HA 0.509 5.035 4.527 -0.000 0.000 0.336 232 F C -0.463 175.416 175.800 0.130 0.000 1.123 232 F CA -1.163 56.911 58.000 0.124 0.000 0.964 232 F CB 1.708 40.770 39.000 0.103 0.000 1.136 232 F HN 0.555 nan 8.300 nan 0.000 0.447 233 D N 5.003 125.004 120.400 -0.665 0.000 2.411 233 D HA 0.329 4.968 4.640 -0.000 0.000 0.225 233 D C 0.654 176.331 176.300 -1.037 0.000 1.156 233 D CA 0.081 53.607 54.000 -0.790 0.000 0.874 233 D CB 1.368 41.536 40.800 -1.053 0.000 1.034 233 D HN 0.654 nan 8.370 nan 0.000 0.502 234 A N 3.849 126.236 122.820 -0.721 0.000 2.014 234 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 234 A C 1.875 179.258 177.584 -0.334 0.000 1.163 234 A CA 1.008 52.678 52.037 -0.612 0.000 0.652 234 A CB -0.398 18.578 19.000 -0.041 0.000 0.808 234 A HN 0.689 nan 8.150 nan 0.000 0.449 235 E N -0.662 119.358 120.200 -0.299 0.000 2.110 235 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 235 E C 1.015 177.317 176.600 -0.497 0.000 0.988 235 E CA 1.413 57.583 56.400 -0.384 0.000 0.804 235 E CB -0.102 29.315 29.700 -0.472 0.000 0.745 235 E HN 0.848 nan 8.360 nan 0.000 0.458 236 H N -0.883 118.087 119.070 -0.165 0.000 2.755 236 H HA 0.150 4.706 4.556 -0.000 0.000 0.273 236 H C -0.452 174.780 175.328 -0.159 0.000 1.055 236 H CA 0.342 56.315 56.048 -0.127 0.000 1.191 236 H CB 0.749 30.453 29.762 -0.096 0.000 1.536 236 H HN 0.086 nan 8.280 nan 0.000 0.529 237 D N 1.535 121.818 120.400 -0.195 0.000 2.746 237 D HA -0.205 4.435 4.640 -0.000 0.000 0.241 237 D C -0.780 175.469 176.300 -0.084 0.000 1.140 237 D CA 0.350 54.287 54.000 -0.104 0.000 0.707 237 D CB -0.677 40.175 40.800 0.087 0.000 1.034 237 D HN 0.472 nan 8.370 nan 0.000 0.423 238 R N 0.336 120.630 120.500 -0.344 0.000 2.494 238 R HA 0.640 4.980 4.340 -0.000 0.000 0.305 238 R C -0.475 175.534 176.300 -0.485 0.000 0.959 238 R CA -1.181 54.666 56.100 -0.422 0.000 0.864 238 R CB 1.624 31.571 30.300 -0.589 0.000 1.159 238 R HN 0.133 nan 8.270 nan 0.000 0.446 239 L N 3.728 124.739 121.223 -0.354 0.000 2.313 239 L HA 0.536 4.876 4.340 -0.000 0.000 0.283 239 L C -1.541 175.116 176.870 -0.355 0.000 1.013 239 L CA -0.280 54.477 54.840 -0.138 0.000 0.816 239 L CB 0.846 42.933 42.059 0.048 0.000 1.236 239 L HN 0.416 nan 8.230 nan 0.000 0.419 240 F N 4.593 124.628 119.950 0.142 0.000 2.508 240 F HA 0.754 5.281 4.527 -0.000 0.000 0.325 240 F C -0.016 175.848 175.800 0.107 0.000 1.090 240 F CA -0.842 57.229 58.000 0.119 0.000 0.945 240 F CB 2.116 41.149 39.000 0.054 0.000 1.156 240 F HN 0.348 nan 8.300 nan 0.000 0.463 241 V N -0.800 119.304 119.914 0.316 0.000 2.789 241 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 241 V C -0.704 175.434 176.094 0.073 0.000 1.073 241 V CA -0.291 62.105 62.300 0.160 0.000 0.921 241 V CB 1.360 33.267 31.823 0.140 0.000 1.009 241 V HN 0.890 nan 8.190 nan 0.000 0.426 242 T N 1.622 116.001 114.554 -0.292 0.000 2.671 242 T HA 0.926 5.276 4.350 -0.000 0.000 0.300 242 T C -0.276 173.597 174.700 -1.377 0.000 1.238 242 T CA 0.171 61.831 62.100 -0.733 0.000 1.020 242 T CB 1.646 70.114 68.868 -0.666 0.000 1.503 242 T HN 1.883 nan 8.240 nan 0.000 0.497 243 G N 0.483 108.168 108.800 -1.860 0.000 2.663 243 G HA2 0.536 4.496 3.960 -0.000 0.000 0.299 243 G HA3 0.536 4.496 3.960 -0.000 0.000 0.299 243 G C -1.657 172.814 174.900 -0.716 0.000 1.372 243 G CA -0.843 43.354 45.100 -1.505 0.000 0.781 243 G HN 0.759 nan 8.290 nan 0.000 0.491 244 K N 1.149 121.383 120.400 -0.277 0.000 2.419 244 K HA 0.168 4.488 4.320 -0.000 0.000 0.282 244 K C 0.435 177.115 176.600 0.133 0.000 1.056 244 K CA 0.199 56.460 56.287 -0.044 0.000 1.035 244 K CB 0.331 32.749 32.500 -0.136 0.000 0.921 244 K HN 0.623 nan 8.250 nan 0.000 0.472 245 R N 0.412 121.030 120.500 0.196 0.000 3.989 245 R HA -0.174 4.166 4.340 -0.000 0.000 0.377 245 R C -0.629 175.910 176.300 0.399 0.000 1.158 245 R CA 0.739 56.971 56.100 0.220 0.000 1.035 245 R CB -1.530 28.788 30.300 0.030 0.000 1.557 245 R HN 0.529 nan 8.270 nan 0.000 0.551 246 W N 2.247 123.666 121.300 0.198 0.000 2.181 246 W HA 0.103 4.763 4.660 -0.000 0.000 0.335 246 W C -0.936 175.733 176.519 0.249 0.000 1.310 246 W CA -1.444 56.002 57.345 0.169 0.000 1.226 246 W CB -0.129 29.377 29.460 0.076 0.000 1.155 246 W HN -0.063 nan 8.180 nan 0.000 0.565 247 P HA -0.010 nan 4.420 nan 0.000 0.240 247 P C -0.004 177.410 177.300 0.191 0.000 1.190 247 P CA 1.287 64.510 63.100 0.206 0.000 0.781 247 P CB 0.630 32.391 31.700 0.101 0.000 0.931 248 M N -0.606 119.112 119.600 0.197 0.000 2.575 248 M HA 0.425 4.905 4.480 -0.000 0.000 0.284 248 M C -1.082 175.217 176.300 -0.001 0.000 1.253 248 M CA -1.026 54.276 55.300 0.003 0.000 0.861 248 M CB 3.300 35.700 32.600 -0.334 0.000 1.733 248 M HN -0.267 nan 8.290 nan 0.000 0.462 249 L N 1.354 122.535 121.223 -0.070 0.000 2.346 249 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 249 L C -1.947 174.947 176.870 0.040 0.000 1.006 249 L CA -0.371 54.471 54.840 0.005 0.000 0.817 249 L CB 1.370 43.434 42.059 0.009 0.000 1.272 249 L HN 0.586 nan 8.230 nan 0.000 0.421 250 Y N 2.772 123.299 120.300 0.378 0.000 2.352 250 Y HA 0.382 4.932 4.550 -0.000 0.000 0.339 250 Y C -0.100 176.074 175.900 0.457 0.000 0.992 250 Y CA -0.535 57.806 58.100 0.402 0.000 1.100 250 Y CB 1.665 40.313 38.460 0.313 0.000 1.192 250 Y HN 0.535 nan 8.280 nan 0.000 0.458 251 E N 5.173 125.767 120.200 0.656 0.000 2.200 251 E HA 0.494 4.844 4.350 -0.000 0.000 0.283 251 E C -1.105 175.658 176.600 0.271 0.000 1.015 251 E CA -0.516 56.117 56.400 0.389 0.000 0.819 251 E CB 0.656 30.626 29.700 0.451 0.000 1.081 251 E HN 0.681 nan 8.360 nan 0.000 0.397 252 I N 0.977 121.640 120.570 0.154 0.000 2.689 252 I HA 0.635 4.805 4.170 -0.000 0.000 0.299 252 I C -0.863 175.322 176.117 0.113 0.000 1.059 252 I CA -1.283 60.127 61.300 0.183 0.000 1.055 252 I CB 2.034 40.142 38.000 0.182 0.000 1.243 252 I HN 0.302 nan 8.210 nan 0.000 0.425 253 R N 5.292 125.877 120.500 0.142 0.000 2.393 253 R HA 0.622 4.962 4.340 -0.000 0.000 0.315 253 R C -1.312 175.061 176.300 0.121 0.000 0.952 253 R CA -0.486 55.672 56.100 0.097 0.000 0.842 253 R CB 1.264 31.607 30.300 0.073 0.000 1.163 253 R HN 0.778 nan 8.270 nan 0.000 0.450 254 L N 3.501 124.776 121.223 0.088 0.000 2.380 254 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 254 L C 0.152 177.060 176.870 0.062 0.000 1.138 254 L CA -0.174 54.720 54.840 0.090 0.000 0.832 254 L CB 1.250 43.330 42.059 0.034 0.000 1.124 254 L HN 0.659 nan 8.230 nan 0.000 0.454 255 T N 3.762 118.356 114.554 0.066 0.000 2.832 255 T HA 0.237 4.586 4.350 -0.000 0.000 0.296 255 T C -2.195 172.519 174.700 0.024 0.000 0.968 255 T CA -1.006 61.115 62.100 0.035 0.000 1.107 255 T CB 0.958 69.842 68.868 0.026 0.000 0.916 255 T HN 0.352 nan 8.240 nan 0.000 0.517 256 P HA 0.108 nan 4.420 nan 0.000 0.265 256 P C -0.532 176.774 177.300 0.009 0.000 1.187 256 P CA -0.536 62.567 63.100 0.005 0.000 0.766 256 P CB 0.386 32.088 31.700 0.003 0.000 0.820 257 L N 5.869 127.096 121.223 0.006 0.000 2.399 257 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 257 L C -1.807 175.079 176.870 0.026 0.000 1.114 257 L CA -1.966 52.884 54.840 0.017 0.000 0.804 257 L CB -0.463 41.604 42.059 0.013 0.000 1.146 257 L HN 0.353 nan 8.230 nan 0.000 0.451 258 P HA 0.216 nan 4.420 nan 0.000 0.280 258 P C -0.270 177.112 177.300 0.137 0.000 1.244 258 P CA 0.146 63.283 63.100 0.061 0.000 0.784 258 P CB 0.650 32.376 31.700 0.044 0.000 0.913 259 H N 0.000 119.059 119.070 -0.018 0.000 2.539 259 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 259 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 259 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 259 H HN 0.000 nan 8.280 nan 0.000 0.496