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 3fjg_1_D DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.283 176.300 -0.028 0.000 2.045 21 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 21 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 22 V N 2.416 122.290 119.914 -0.067 0.000 2.409 22 V HA 0.514 4.633 4.120 -0.001 0.000 0.291 22 V C -0.461 175.572 176.094 -0.101 0.000 1.020 22 V CA -0.767 61.488 62.300 -0.076 0.000 0.848 22 V CB 1.575 33.318 31.823 -0.133 0.000 0.990 22 V HN 0.383 nan 8.190 nan 0.000 0.430 23 N N 4.676 123.358 118.700 -0.030 0.000 2.417 23 N HA 0.593 5.333 4.740 -0.001 0.000 0.274 23 N C -1.126 174.374 175.510 -0.018 0.000 0.987 23 N CA -0.444 52.575 53.050 -0.052 0.000 0.912 23 N CB 2.557 41.072 38.487 0.047 0.000 1.177 23 N HN 0.387 nan 8.380 nan 0.000 0.490 24 L N 2.758 123.905 121.223 -0.126 0.000 2.325 24 L HA 0.491 4.830 4.340 -0.001 0.000 0.278 24 L C -0.831 175.892 176.870 -0.245 0.000 1.023 24 L CA -0.482 54.371 54.840 0.021 0.000 0.811 24 L CB 0.758 42.931 42.059 0.189 0.000 1.249 24 L HN 0.415 nan 8.230 nan 0.000 0.431 25 Y N 0.872 121.058 120.300 -0.190 0.000 2.477 25 Y HA 0.831 5.381 4.550 -0.001 0.000 0.347 25 Y C 0.566 175.647 175.900 -1.367 0.000 0.981 25 Y CA -0.520 57.105 58.100 -0.791 0.000 1.033 25 Y CB 2.539 40.406 38.460 -0.987 0.000 1.245 25 Y HN 0.649 nan 8.280 nan 0.000 0.455 26 G N 1.738 109.580 108.800 -1.597 0.000 2.321 26 G HA2 0.348 4.307 3.960 -0.001 0.000 0.296 26 G HA3 0.348 4.307 3.960 -0.001 0.000 0.296 26 G C -3.455 171.228 174.900 -0.361 0.000 1.287 26 G CA -1.129 43.102 45.100 -1.449 0.000 0.846 26 G HN 0.248 nan 8.290 nan 0.000 0.508 27 P HA 0.393 nan 4.420 nan 0.000 0.277 27 P C 0.721 178.371 177.300 0.584 0.000 1.240 27 P CA 0.273 63.651 63.100 0.464 0.000 0.798 27 P CB 0.976 32.944 31.700 0.447 0.000 0.979 28 G N -0.142 109.001 108.800 0.571 0.000 2.614 28 G HA2 0.367 4.326 3.960 -0.001 0.000 0.239 28 G HA3 0.367 4.326 3.960 -0.001 0.000 0.239 28 G C 0.804 175.915 174.900 0.351 0.000 1.240 28 G CA 0.384 45.721 45.100 0.395 0.000 0.842 28 G HN 0.817 nan 8.290 nan 0.000 0.584 29 G N 1.319 110.148 108.800 0.048 0.000 3.141 29 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.205 29 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.205 29 G C -1.204 173.654 174.900 -0.069 0.000 1.924 29 G CA 0.367 45.281 45.100 -0.311 0.000 1.573 29 G HN 0.654 nan 8.290 nan 0.000 0.591 30 P HA 0.062 nan 4.420 nan 0.000 0.230 30 P C 1.477 178.500 177.300 -0.461 0.000 1.158 30 P CA 1.484 64.518 63.100 -0.110 0.000 0.769 30 P CB -0.436 31.302 31.700 0.064 0.000 0.807 31 H N -0.547 118.279 119.070 -0.407 0.000 2.457 31 H HA -0.054 4.502 4.556 -0.000 0.000 0.294 31 H C 1.160 176.092 175.328 -0.660 0.000 1.064 31 H CA 1.991 57.698 56.048 -0.568 0.000 1.330 31 H CB -1.379 28.039 29.762 -0.573 0.000 1.395 31 H HN 0.128 nan 8.280 nan 0.000 0.541 32 T N -0.807 112.909 114.554 -1.396 0.000 2.737 32 T HA 0.057 4.407 4.350 -0.001 0.000 0.265 32 T C 2.452 176.463 174.700 -1.148 0.000 1.038 32 T CA 1.310 62.668 62.100 -1.237 0.000 1.144 32 T CB -0.801 67.359 68.868 -1.179 0.000 0.866 32 T HN 0.439 nan 8.240 nan 0.000 0.434 33 A N 1.876 123.875 122.820 -1.368 0.000 1.883 33 A HA 0.092 4.412 4.320 -0.001 0.000 0.217 33 A C 2.493 179.499 177.584 -0.964 0.000 1.186 33 A CA 1.530 52.821 52.037 -1.243 0.000 0.624 33 A CB -1.091 17.049 19.000 -1.432 0.000 0.822 33 A HN 0.529 nan 8.150 nan 0.000 0.444 34 L N -0.776 119.913 121.223 -0.890 0.000 2.083 34 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 34 L C 2.584 179.245 176.870 -0.349 0.000 1.083 34 L CA 1.294 55.780 54.840 -0.590 0.000 0.752 34 L CB -0.389 41.316 42.059 -0.590 0.000 0.899 34 L HN 0.308 nan 8.230 nan 0.000 0.433 35 K N -0.076 120.098 120.400 -0.375 0.000 2.057 35 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 35 K C 1.662 178.164 176.600 -0.163 0.000 1.050 35 K CA 1.306 57.459 56.287 -0.222 0.000 0.935 35 K CB -0.313 32.056 32.500 -0.219 0.000 0.715 35 K HN 0.297 nan 8.250 nan 0.000 0.439 36 D N 0.922 121.194 120.400 -0.213 0.000 2.117 36 D HA -0.092 4.548 4.640 -0.001 0.000 0.197 36 D C 2.036 178.295 176.300 -0.069 0.000 0.987 36 D CA 0.838 54.765 54.000 -0.121 0.000 0.829 36 D CB -0.235 40.502 40.800 -0.105 0.000 0.961 36 D HN 0.152 nan 8.370 nan 0.000 0.460 37 I N 0.997 121.494 120.570 -0.121 0.000 2.202 37 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 37 I C 2.431 178.699 176.117 0.251 0.000 1.091 37 I CA 1.078 62.408 61.300 0.049 0.000 1.368 37 I CB -0.190 37.759 38.000 -0.085 0.000 1.058 37 I HN -0.072 nan 8.210 nan 0.000 0.410 38 A N 0.769 123.694 122.820 0.175 0.000 1.933 38 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 38 A C 2.041 179.672 177.584 0.077 0.000 1.175 38 A CA 2.330 54.445 52.037 0.130 0.000 0.628 38 A CB -0.935 18.017 19.000 -0.079 0.000 0.814 38 A HN 0.518 nan 8.150 nan 0.000 0.444 39 N N -0.321 118.399 118.700 0.033 0.000 2.120 39 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 39 N C 1.710 177.241 175.510 0.035 0.000 1.024 39 N CA 2.003 55.062 53.050 0.014 0.000 0.852 39 N CB -0.242 38.242 38.487 -0.005 0.000 1.003 39 N HN 0.536 nan 8.380 nan 0.000 0.424 40 K N -1.099 119.348 120.400 0.078 0.000 2.001 40 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 40 K C 1.989 178.627 176.600 0.063 0.000 1.048 40 K CA 1.217 57.558 56.287 0.089 0.000 0.932 40 K CB -0.422 32.171 32.500 0.155 0.000 0.715 40 K HN 0.266 nan 8.250 nan 0.000 0.437 41 Y N 1.347 121.614 120.300 -0.056 0.000 2.165 41 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 41 Y C 2.229 178.026 175.900 -0.173 0.000 1.155 41 Y CA 2.058 59.991 58.100 -0.277 0.000 1.164 41 Y CB -0.187 38.116 38.460 -0.262 0.000 0.978 41 Y HN 0.079 nan 8.280 nan 0.000 0.513 42 S N -0.016 115.676 115.700 -0.014 0.000 2.383 42 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 42 S C 1.680 176.207 174.600 -0.122 0.000 1.026 42 S CA 1.443 59.594 58.200 -0.081 0.000 0.981 42 S CB -0.326 62.849 63.200 -0.041 0.000 0.818 42 S HN 0.739 nan 8.310 nan 0.000 0.472 43 E N 1.980 122.125 120.200 -0.091 0.000 2.072 43 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 43 E C 1.925 178.453 176.600 -0.119 0.000 0.982 43 E CA 0.771 57.121 56.400 -0.083 0.000 0.803 43 E CB -0.298 29.375 29.700 -0.046 0.000 0.755 43 E HN 0.126 nan 8.360 nan 0.000 0.453 44 K N 0.736 121.041 120.400 -0.159 0.000 2.063 44 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 44 K C 1.975 178.423 176.600 -0.253 0.000 1.048 44 K CA 2.172 58.346 56.287 -0.189 0.000 0.928 44 K CB -0.335 32.040 32.500 -0.209 0.000 0.713 44 K HN 0.460 nan 8.250 nan 0.000 0.442 45 T N -4.658 109.662 114.554 -0.390 0.000 2.990 45 T HA 0.224 4.574 4.350 -0.001 0.000 0.250 45 T C 1.271 175.828 174.700 -0.238 0.000 1.041 45 T CA 0.784 62.654 62.100 -0.383 0.000 1.010 45 T CB 0.454 68.912 68.868 -0.682 0.000 1.003 45 T HN 0.319 nan 8.240 nan 0.000 0.499 46 G N 1.162 109.844 108.800 -0.196 0.000 2.162 46 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 46 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 46 G C 0.065 174.904 174.900 -0.102 0.000 0.976 46 G CA 0.133 45.160 45.100 -0.121 0.000 0.655 46 G HN 0.747 nan 8.290 nan 0.000 0.533 47 V N 1.617 121.455 119.914 -0.126 0.000 2.406 47 V HA 0.351 4.471 4.120 -0.001 0.000 0.272 47 V C 0.931 176.998 176.094 -0.044 0.000 1.043 47 V CA -0.627 61.640 62.300 -0.056 0.000 0.915 47 V CB 1.649 33.481 31.823 0.015 0.000 0.988 47 V HN 0.324 nan 8.190 nan 0.000 0.466 48 K N 4.143 124.512 120.400 -0.051 0.000 2.339 48 K HA 0.416 4.735 4.320 -0.001 0.000 0.286 48 K C -1.120 175.410 176.600 -0.116 0.000 1.050 48 K CA -0.199 56.046 56.287 -0.070 0.000 0.956 48 K CB 1.065 33.532 32.500 -0.056 0.000 0.990 48 K HN 0.504 nan 8.250 nan 0.000 0.475 49 V N 5.315 125.125 119.914 -0.173 0.000 2.407 49 V HA 0.204 4.324 4.120 -0.001 0.000 0.291 49 V C -0.571 175.381 176.094 -0.237 0.000 1.018 49 V CA -1.131 60.978 62.300 -0.318 0.000 0.842 49 V CB 1.529 32.949 31.823 -0.673 0.000 0.996 49 V HN 0.737 nan 8.190 nan 0.000 0.426 50 N N 3.486 122.065 118.700 -0.202 0.000 2.426 50 N HA 0.419 5.158 4.740 -0.001 0.000 0.275 50 N C -0.621 174.787 175.510 -0.171 0.000 1.019 50 N CA -0.298 52.659 53.050 -0.156 0.000 0.941 50 N CB 2.329 40.733 38.487 -0.138 0.000 1.123 50 N HN 0.390 nan 8.380 nan 0.000 0.486 51 V N 3.431 123.284 119.914 -0.102 0.000 2.304 51 V HA 0.219 4.339 4.120 -0.001 0.000 0.269 51 V C 0.028 176.148 176.094 0.043 0.000 1.036 51 V CA -0.847 61.434 62.300 -0.032 0.000 0.840 51 V CB 0.060 31.867 31.823 -0.027 0.000 1.036 51 V HN 0.489 nan 8.190 nan 0.000 0.466 52 N N 5.662 124.268 118.700 -0.157 0.000 2.455 52 N HA 0.625 5.365 4.740 -0.001 0.000 0.280 52 N C -0.668 174.788 175.510 -0.090 0.000 1.055 52 N CA -0.091 52.805 53.050 -0.257 0.000 0.961 52 N CB 2.203 40.234 38.487 -0.760 0.000 1.121 52 N HN 0.628 nan 8.380 nan 0.000 0.476 53 F N -1.149 118.749 119.950 -0.086 0.000 2.664 53 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 53 F C 0.302 176.236 175.800 0.223 0.000 1.108 53 F CA -0.755 57.258 58.000 0.022 0.000 0.957 53 F CB 1.395 40.403 39.000 0.012 0.000 1.365 53 F HN 0.637 nan 8.300 nan 0.000 0.475 54 G N 0.253 109.378 108.800 0.542 0.000 2.334 54 G HA2 0.303 4.262 3.960 -0.001 0.000 0.315 54 G HA3 0.303 4.262 3.960 -0.001 0.000 0.315 54 G C -3.558 171.661 174.900 0.533 0.000 1.284 54 G CA -1.040 44.335 45.100 0.458 0.000 0.985 54 G HN 0.580 nan 8.290 nan 0.000 0.504 55 P HA 0.203 nan 4.420 nan 0.000 0.268 55 P C 0.868 178.015 177.300 -0.256 0.000 1.205 55 P CA -0.003 63.151 63.100 0.090 0.000 0.771 55 P CB 1.022 32.740 31.700 0.030 0.000 0.858 56 Q N 3.462 123.024 119.800 -0.397 0.000 2.156 56 Q HA -0.312 4.027 4.340 -0.001 0.000 0.211 56 Q C 1.750 177.136 176.000 -1.024 0.000 0.995 56 Q CA 2.463 57.617 55.803 -1.081 0.000 0.877 56 Q CB -0.591 27.765 28.738 -0.637 0.000 0.920 56 Q HN 0.540 nan 8.270 nan 0.000 0.416 57 A N 0.153 122.661 122.820 -0.520 0.000 1.978 57 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 57 A C 2.222 179.671 177.584 -0.225 0.000 1.170 57 A CA 2.087 53.933 52.037 -0.318 0.000 0.636 57 A CB -1.127 17.756 19.000 -0.196 0.000 0.810 57 A HN 0.731 nan 8.150 nan 0.000 0.448 58 T N -3.166 111.244 114.554 -0.240 0.000 2.867 58 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 58 T C 1.562 176.300 174.700 0.064 0.000 1.057 58 T CA 1.218 63.283 62.100 -0.059 0.000 1.136 58 T CB -0.485 68.396 68.868 0.022 0.000 0.874 58 T HN 0.908 nan 8.240 nan 0.000 0.466 59 W N -1.197 120.181 121.300 0.131 0.000 2.870 59 W HA 0.402 5.062 4.660 -0.000 0.000 0.358 59 W C 1.207 177.798 176.519 0.120 0.000 1.043 59 W CA -0.911 56.535 57.345 0.169 0.000 1.692 59 W CB -0.669 28.976 29.460 0.308 0.000 1.100 59 W HN 0.066 nan 8.180 nan 0.000 0.557 60 F N 3.567 123.415 119.950 -0.170 0.000 2.065 60 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 60 F C 2.289 178.072 175.800 -0.030 0.000 1.112 60 F CA 2.305 60.207 58.000 -0.164 0.000 1.212 60 F CB -0.333 38.446 39.000 -0.369 0.000 0.975 60 F HN -0.274 nan 8.300 nan 0.000 0.476 61 E N 0.621 120.741 120.200 -0.133 0.000 2.051 61 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 61 E C 2.245 178.763 176.600 -0.138 0.000 0.991 61 E CA 1.397 57.664 56.400 -0.221 0.000 0.799 61 E CB -0.526 29.126 29.700 -0.080 0.000 0.748 61 E HN 0.485 nan 8.360 nan 0.000 0.449 62 K N 0.602 120.992 120.400 -0.017 0.000 2.097 62 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 62 K C 2.146 178.667 176.600 -0.131 0.000 1.049 62 K CA 1.136 57.434 56.287 0.017 0.000 0.933 62 K CB -0.138 32.464 32.500 0.170 0.000 0.717 62 K HN 0.048 nan 8.250 nan 0.000 0.442 63 A N 1.894 124.492 122.820 -0.370 0.000 1.930 63 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 63 A C 1.823 179.376 177.584 -0.052 0.000 1.175 63 A CA 1.322 52.935 52.037 -0.706 0.000 0.627 63 A CB -0.257 18.371 19.000 -0.620 0.000 0.815 63 A HN 0.186 nan 8.150 nan 0.000 0.443 64 K N -0.310 120.088 120.400 -0.004 0.000 2.281 64 K HA -0.149 4.171 4.320 -0.001 0.000 0.203 64 K C 1.764 178.385 176.600 0.036 0.000 1.046 64 K CA 1.505 57.816 56.287 0.041 0.000 0.938 64 K CB -0.092 32.207 32.500 -0.335 0.000 0.737 64 K HN 0.492 nan 8.250 nan 0.000 0.458 65 K N 0.233 120.628 120.400 -0.009 0.000 2.168 65 K HA -0.066 4.253 4.320 -0.001 0.000 0.201 65 K C 0.951 177.577 176.600 0.044 0.000 1.049 65 K CA 1.371 57.666 56.287 0.014 0.000 0.974 65 K CB 0.318 32.823 32.500 0.008 0.000 0.792 65 K HN 0.167 nan 8.250 nan 0.000 0.463 66 D N -0.705 119.734 120.400 0.066 0.000 2.562 66 D HA 0.102 4.741 4.640 -0.001 0.000 0.246 66 D C -0.337 176.078 176.300 0.192 0.000 1.347 66 D CA -0.420 53.649 54.000 0.115 0.000 0.800 66 D CB -0.062 40.818 40.800 0.134 0.000 1.111 66 D HN -0.004 nan 8.370 nan 0.000 0.508 67 A N 0.594 123.515 122.820 0.168 0.000 2.524 67 A HA 0.208 4.528 4.320 -0.001 0.000 0.250 67 A C 0.747 178.470 177.584 0.231 0.000 1.078 67 A CA 0.158 52.362 52.037 0.279 0.000 0.761 67 A CB 0.376 19.446 19.000 0.116 0.000 1.012 67 A HN 0.138 nan 8.150 nan 0.000 0.500 68 D N 1.238 121.772 120.400 0.224 0.000 2.379 68 D HA 0.215 4.854 4.640 -0.001 0.000 0.218 68 D C 0.077 176.505 176.300 0.213 0.000 1.006 68 D CA 1.127 55.209 54.000 0.136 0.000 0.893 68 D CB 0.369 41.221 40.800 0.088 0.000 1.019 68 D HN 0.579 nan 8.370 nan 0.000 0.503 69 I N 1.136 121.870 120.570 0.273 0.000 2.656 69 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 69 I C -1.022 175.189 176.117 0.156 0.000 1.144 69 I CA -0.624 60.838 61.300 0.270 0.000 1.038 69 I CB 2.995 41.135 38.000 0.234 0.000 1.244 69 I HN -0.334 nan 8.210 nan 0.000 0.420 70 L N 5.850 127.064 121.223 -0.015 0.000 2.296 70 L HA 0.546 4.885 4.340 -0.001 0.000 0.286 70 L C -0.684 176.130 176.870 -0.093 0.000 1.023 70 L CA -0.652 54.045 54.840 -0.239 0.000 0.812 70 L CB 1.040 42.759 42.059 -0.566 0.000 1.223 70 L HN 0.449 nan 8.230 nan 0.000 0.421 71 F N 0.776 120.664 119.950 -0.102 0.000 2.483 71 F HA 0.955 5.481 4.527 -0.001 0.000 0.329 71 F C 0.305 176.047 175.800 -0.096 0.000 1.064 71 F CA -0.848 57.063 58.000 -0.149 0.000 0.986 71 F CB 1.378 40.385 39.000 0.012 0.000 1.218 71 F HN 0.355 nan 8.300 nan 0.000 0.484 72 G N -0.498 108.286 108.800 -0.027 0.000 2.574 72 G HA2 0.569 4.528 3.960 -0.001 0.000 0.299 72 G HA3 0.569 4.528 3.960 -0.001 0.000 0.299 72 G C -0.712 174.288 174.900 0.165 0.000 1.298 72 G CA -0.698 44.418 45.100 0.027 0.000 0.952 72 G HN 1.085 nan 8.290 nan 0.000 0.477 73 A N -0.245 122.710 122.820 0.225 0.000 2.348 73 A HA 0.637 4.956 4.320 -0.001 0.000 0.224 73 A C 1.098 178.750 177.584 0.115 0.000 1.227 73 A CA 1.107 53.309 52.037 0.275 0.000 0.885 73 A CB -0.199 19.016 19.000 0.358 0.000 0.933 73 A HN 1.830 nan 8.150 nan 0.000 0.506 74 S N -2.503 113.259 115.700 0.102 0.000 2.661 74 S HA 0.291 4.760 4.470 -0.001 0.000 0.268 74 S C -0.031 174.606 174.600 0.062 0.000 1.162 74 S CA 0.053 58.294 58.200 0.068 0.000 0.817 74 S CB 0.516 63.780 63.200 0.107 0.000 1.141 74 S HN 0.018 nan 8.310 nan 0.000 0.477 75 D N 0.281 120.717 120.400 0.059 0.000 2.144 75 D HA -0.079 4.561 4.640 -0.001 0.000 0.207 75 D C 1.838 178.167 176.300 0.049 0.000 0.970 75 D CA 1.796 55.819 54.000 0.039 0.000 0.853 75 D CB -0.001 40.819 40.800 0.033 0.000 1.007 75 D HN 0.673 nan 8.370 nan 0.000 0.469 76 Q N 1.055 120.894 119.800 0.065 0.000 2.152 76 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 76 Q C 2.024 178.065 176.000 0.069 0.000 0.985 76 Q CA 2.546 58.387 55.803 0.064 0.000 0.863 76 Q CB -0.952 27.829 28.738 0.072 0.000 0.904 76 Q HN 0.198 nan 8.270 nan 0.000 0.422 77 S N 0.056 115.810 115.700 0.091 0.000 2.395 77 S HA 0.140 4.610 4.470 -0.001 0.000 0.225 77 S C 2.164 176.811 174.600 0.078 0.000 1.027 77 S CA 0.473 58.732 58.200 0.098 0.000 0.965 77 S CB -0.608 62.678 63.200 0.143 0.000 0.812 77 S HN 0.550 nan 8.310 nan 0.000 0.482 78 A N 1.864 124.720 122.820 0.059 0.000 1.898 78 A HA 0.143 4.463 4.320 -0.001 0.000 0.216 78 A C 2.209 179.808 177.584 0.024 0.000 1.181 78 A CA 1.399 53.452 52.037 0.026 0.000 0.620 78 A CB -0.870 18.122 19.000 -0.014 0.000 0.819 78 A HN 0.503 nan 8.150 nan 0.000 0.442 79 L N -0.183 121.059 121.223 0.030 0.000 2.046 79 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 79 L C 2.660 179.558 176.870 0.046 0.000 1.077 79 L CA 2.169 57.030 54.840 0.035 0.000 0.747 79 L CB -0.681 41.397 42.059 0.033 0.000 0.896 79 L HN 0.342 nan 8.230 nan 0.000 0.432 80 A N -0.179 122.668 122.820 0.045 0.000 1.877 80 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 80 A C 2.261 179.873 177.584 0.047 0.000 1.186 80 A CA 2.211 54.270 52.037 0.036 0.000 0.620 80 A CB -0.896 18.120 19.000 0.027 0.000 0.822 80 A HN 0.511 nan 8.150 nan 0.000 0.443 81 I N -0.353 120.260 120.570 0.071 0.000 2.252 81 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 81 I C 2.930 179.194 176.117 0.244 0.000 1.102 81 I CA 1.006 62.389 61.300 0.138 0.000 1.385 81 I CB -0.385 37.726 38.000 0.186 0.000 1.064 81 I HN 0.351 nan 8.210 nan 0.000 0.414 82 A N 0.212 123.104 122.820 0.120 0.000 1.972 82 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 82 A C 2.374 180.096 177.584 0.229 0.000 1.169 82 A CA 1.899 53.984 52.037 0.081 0.000 0.635 82 A CB -0.583 18.409 19.000 -0.014 0.000 0.810 82 A HN 0.407 nan 8.150 nan 0.000 0.446 83 S N 0.306 116.105 115.700 0.166 0.000 2.515 83 S HA -0.056 4.414 4.470 -0.001 0.000 0.231 83 S C 0.663 175.353 174.600 0.150 0.000 0.987 83 S CA 0.905 59.191 58.200 0.143 0.000 0.936 83 S CB -0.192 63.055 63.200 0.079 0.000 0.766 83 S HN 0.566 nan 8.310 nan 0.000 0.528 84 D N 0.291 120.796 120.400 0.175 0.000 2.340 84 D HA 0.155 4.794 4.640 -0.001 0.000 0.220 84 D C 0.092 176.398 176.300 0.010 0.000 1.039 84 D CA 0.305 54.326 54.000 0.035 0.000 0.866 84 D CB -0.057 40.645 40.800 -0.163 0.000 0.913 84 D HN 0.395 nan 8.370 nan 0.000 0.523 85 F N -0.192 119.879 119.950 0.202 0.000 2.708 85 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 85 F C 1.861 177.766 175.800 0.174 0.000 1.118 85 F CA -0.298 57.834 58.000 0.219 0.000 1.307 85 F CB 0.505 39.690 39.000 0.308 0.000 0.986 85 F HN -0.032 nan 8.300 nan 0.000 0.522 86 G N 2.153 111.093 108.800 0.235 0.000 2.602 86 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.310 86 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.310 86 G C 1.118 176.121 174.900 0.172 0.000 1.183 86 G CA 0.783 45.980 45.100 0.161 0.000 0.979 86 G HN 0.471 nan 8.290 nan 0.000 0.545 87 K N 0.451 120.934 120.400 0.138 0.000 2.414 87 K HA 0.382 4.702 4.320 -0.001 0.000 0.204 87 K C 0.839 177.488 176.600 0.083 0.000 1.026 87 K CA 0.550 56.899 56.287 0.104 0.000 1.108 87 K CB 0.731 33.267 32.500 0.060 0.000 0.855 87 K HN 0.300 nan 8.250 nan 0.000 0.517 88 D N 1.043 121.524 120.400 0.135 0.000 2.144 88 D HA -0.029 4.611 4.640 -0.001 0.000 0.200 88 D C -0.164 176.019 176.300 -0.195 0.000 0.978 88 D CA 1.064 55.071 54.000 0.012 0.000 0.833 88 D CB 0.086 40.976 40.800 0.150 0.000 0.961 88 D HN 0.150 nan 8.370 nan 0.000 0.470 89 F N -0.106 119.877 119.950 0.055 0.000 2.546 89 F HA 0.275 4.802 4.527 -0.001 0.000 0.320 89 F C 0.441 176.265 175.800 0.040 0.000 1.076 89 F CA -1.054 56.957 58.000 0.018 0.000 0.928 89 F CB 1.570 40.557 39.000 -0.021 0.000 1.189 89 F HN -0.371 nan 8.300 nan 0.000 0.465 90 N N 1.395 120.207 118.700 0.186 0.000 2.511 90 N HA 0.308 5.047 4.740 -0.001 0.000 0.249 90 N C 0.734 176.316 175.510 0.120 0.000 0.971 90 N CA -0.443 52.679 53.050 0.121 0.000 0.938 90 N CB 1.402 39.926 38.487 0.062 0.000 1.131 90 N HN 0.592 nan 8.380 nan 0.000 0.505 91 V N 1.460 121.442 119.914 0.112 0.000 2.828 91 V HA -0.169 3.950 4.120 -0.001 0.000 0.260 91 V C 1.944 178.071 176.094 0.054 0.000 1.101 91 V CA 1.972 64.323 62.300 0.085 0.000 1.123 91 V CB -0.866 31.001 31.823 0.073 0.000 0.704 91 V HN 0.706 nan 8.190 nan 0.000 0.493 92 S N 0.305 116.033 115.700 0.047 0.000 2.507 92 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 92 S C 1.538 176.152 174.600 0.024 0.000 0.988 92 S CA 1.040 59.258 58.200 0.030 0.000 0.944 92 S CB -0.614 62.601 63.200 0.025 0.000 0.762 92 S HN 0.777 nan 8.310 nan 0.000 0.526 93 K N 0.746 121.167 120.400 0.035 0.000 2.500 93 K HA 0.380 4.699 4.320 -0.001 0.000 0.206 93 K C -0.402 176.209 176.600 0.018 0.000 1.034 93 K CA -0.209 56.093 56.287 0.026 0.000 1.179 93 K CB 0.074 32.596 32.500 0.037 0.000 0.884 93 K HN 0.440 nan 8.250 nan 0.000 0.493 94 I N 2.677 123.251 120.570 0.008 0.000 2.533 94 I HA -0.034 4.136 4.170 -0.001 0.000 0.284 94 I C 0.145 176.236 176.117 -0.044 0.000 1.109 94 I CA 0.203 61.491 61.300 -0.020 0.000 1.412 94 I CB 0.443 38.430 38.000 -0.022 0.000 1.396 94 I HN -0.108 nan 8.210 nan 0.000 0.543 95 K N 8.061 128.415 120.400 -0.077 0.000 2.404 95 K HA 0.403 4.723 4.320 -0.001 0.000 0.257 95 K C -2.541 173.973 176.600 -0.144 0.000 1.026 95 K CA -2.089 54.141 56.287 -0.096 0.000 0.951 95 K CB 1.096 33.541 32.500 -0.091 0.000 1.203 95 K HN 0.153 nan 8.250 nan 0.000 0.446 96 P HA 0.214 nan 4.420 nan 0.000 0.276 96 P C 0.278 177.485 177.300 -0.155 0.000 1.243 96 P CA -0.176 62.858 63.100 -0.110 0.000 0.768 96 P CB 0.781 32.452 31.700 -0.049 0.000 0.856 97 L N 1.921 123.028 121.223 -0.192 0.000 2.653 97 L HA 0.274 4.613 4.340 -0.001 0.000 0.230 97 L C 0.012 176.409 176.870 -0.788 0.000 1.055 97 L CA 0.430 54.985 54.840 -0.475 0.000 0.880 97 L CB 0.142 41.918 42.059 -0.471 0.000 1.195 97 L HN 0.322 nan 8.230 nan 0.000 0.492 98 Y N -0.916 119.366 120.300 -0.029 0.000 2.644 98 Y HA 0.537 5.087 4.550 -0.001 0.000 0.338 98 Y C -0.627 175.427 175.900 0.257 0.000 1.119 98 Y CA -1.513 56.573 58.100 -0.024 0.000 1.060 98 Y CB 1.757 40.101 38.460 -0.192 0.000 1.294 98 Y HN -0.071 nan 8.280 nan 0.000 0.472 99 F N -0.341 119.840 119.950 0.384 0.000 2.643 99 F HA 0.945 5.471 4.527 -0.001 0.000 0.314 99 F C -1.157 174.785 175.800 0.238 0.000 1.096 99 F CA -1.094 57.093 58.000 0.311 0.000 0.953 99 F CB 1.857 40.965 39.000 0.180 0.000 1.345 99 F HN 0.459 nan 8.300 nan 0.000 0.468 100 R N 0.848 121.551 120.500 0.338 0.000 2.764 100 R HA 0.404 4.743 4.340 -0.001 0.000 0.270 100 R C -1.514 175.008 176.300 0.369 0.000 1.014 100 R CA -0.596 55.596 56.100 0.153 0.000 0.904 100 R CB 1.379 31.433 30.300 -0.411 0.000 1.236 100 R HN 0.889 nan 8.270 nan 0.000 0.466 101 E N 1.387 121.759 120.200 0.287 0.000 2.283 101 E HA 0.564 4.913 4.350 -0.001 0.000 0.267 101 E C -0.685 176.023 176.600 0.179 0.000 1.045 101 E CA -0.665 55.780 56.400 0.075 0.000 0.884 101 E CB 1.553 31.188 29.700 -0.108 0.000 1.106 101 E HN 0.670 nan 8.360 nan 0.000 0.408 102 A N 2.814 125.645 122.820 0.018 0.000 2.386 102 A HA 0.523 4.843 4.320 -0.001 0.000 0.248 102 A C 0.476 177.934 177.584 -0.209 0.000 1.082 102 A CA -0.413 51.480 52.037 -0.240 0.000 0.789 102 A CB -0.073 18.657 19.000 -0.449 0.000 1.025 102 A HN 0.684 nan 8.150 nan 0.000 0.490 103 I N -1.851 118.558 120.570 -0.268 0.000 3.174 103 I HA 0.706 4.876 4.170 -0.001 0.000 0.313 103 I C -1.025 174.951 176.117 -0.236 0.000 1.155 103 I CA -1.233 59.945 61.300 -0.204 0.000 0.977 103 I CB 2.084 39.983 38.000 -0.169 0.000 1.248 103 I HN 0.441 nan 8.210 nan 0.000 0.453 104 I N 3.165 123.641 120.570 -0.156 0.000 2.321 104 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 104 I C -0.924 175.108 176.117 -0.141 0.000 0.998 104 I CA -0.643 60.581 61.300 -0.128 0.000 1.227 104 I CB 1.685 39.663 38.000 -0.037 0.000 1.368 104 I HN 0.347 nan 8.210 nan 0.000 0.466 105 L N 7.536 128.635 121.223 -0.206 0.000 2.265 105 L HA 0.448 4.788 4.340 -0.001 0.000 0.289 105 L C 0.459 177.370 176.870 0.068 0.000 1.033 105 L CA 0.174 54.899 54.840 -0.192 0.000 0.814 105 L CB 1.168 42.914 42.059 -0.522 0.000 1.203 105 L HN 0.731 nan 8.230 nan 0.000 0.423 106 T N 1.355 116.009 114.554 0.168 0.000 2.936 106 T HA 0.502 4.851 4.350 -0.001 0.000 0.282 106 T C 0.098 175.057 174.700 0.432 0.000 1.003 106 T CA -0.941 61.333 62.100 0.289 0.000 1.005 106 T CB 1.058 70.003 68.868 0.129 0.000 1.097 106 T HN 0.476 nan 8.240 nan 0.000 0.532 107 Q N 0.861 120.812 119.800 0.251 0.000 2.432 107 Q HA 0.204 4.544 4.340 -0.001 0.000 0.264 107 Q C -0.008 176.065 176.000 0.121 0.000 1.035 107 Q CA -0.215 55.655 55.803 0.111 0.000 0.908 107 Q CB 0.409 29.088 28.738 -0.097 0.000 1.280 107 Q HN 0.622 nan 8.270 nan 0.000 0.455 108 K N 0.200 120.665 120.400 0.109 0.000 2.511 108 K HA 0.072 4.391 4.320 -0.001 0.000 0.280 108 K C 0.917 177.547 176.600 0.049 0.000 1.008 108 K CA 1.527 57.865 56.287 0.084 0.000 1.050 108 K CB -0.331 32.212 32.500 0.072 0.000 0.889 108 K HN 0.788 nan 8.250 nan 0.000 0.484 109 G N 3.325 112.152 108.800 0.044 0.000 2.225 109 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.254 109 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.254 109 G C 0.158 175.073 174.900 0.025 0.000 0.988 109 G CA 0.287 45.404 45.100 0.028 0.000 0.625 109 G HN 0.887 nan 8.290 nan 0.000 0.527 110 N N -0.185 118.536 118.700 0.035 0.000 2.667 110 N HA -0.145 4.595 4.740 -0.001 0.000 0.263 110 N C -0.329 175.189 175.510 0.014 0.000 1.038 110 N CA 1.294 54.362 53.050 0.030 0.000 0.749 110 N CB -0.249 38.256 38.487 0.030 0.000 0.892 110 N HN 0.426 nan 8.380 nan 0.000 0.546 111 P HA -0.151 nan 4.420 nan 0.000 0.219 111 P C 1.321 178.617 177.300 -0.007 0.000 1.146 111 P CA 1.068 64.166 63.100 -0.004 0.000 0.808 111 P CB 0.143 31.835 31.700 -0.014 0.000 0.779 112 L N -1.497 119.721 121.223 -0.007 0.000 2.592 112 L HA 0.184 4.524 4.340 -0.001 0.000 0.227 112 L C 0.541 177.408 176.870 -0.004 0.000 1.127 112 L CA -0.084 54.750 54.840 -0.011 0.000 0.884 112 L CB -0.545 41.502 42.059 -0.019 0.000 1.065 112 L HN -0.162 nan 8.230 nan 0.000 0.457 113 K N 1.197 121.599 120.400 0.002 0.000 3.150 113 K HA -0.160 4.159 4.320 -0.001 0.000 0.267 113 K C -0.147 176.457 176.600 0.007 0.000 1.028 113 K CA 0.622 56.912 56.287 0.005 0.000 0.753 113 K CB -1.886 30.616 32.500 0.003 0.000 1.288 113 K HN 0.341 nan 8.250 nan 0.000 0.473 114 I N 1.125 121.701 120.570 0.009 0.000 2.598 114 I HA -0.090 4.080 4.170 -0.001 0.000 0.284 114 I C 1.368 177.495 176.117 0.015 0.000 1.140 114 I CA 0.428 61.736 61.300 0.012 0.000 1.420 114 I CB 0.405 38.414 38.000 0.015 0.000 1.387 114 I HN 0.017 nan 8.210 nan 0.000 0.553 115 K N 3.875 124.286 120.400 0.017 0.000 2.358 115 K HA 0.399 4.718 4.320 -0.001 0.000 0.200 115 K C 0.353 176.965 176.600 0.020 0.000 1.030 115 K CA -0.128 56.169 56.287 0.017 0.000 1.097 115 K CB 0.977 33.486 32.500 0.016 0.000 0.862 115 K HN 0.872 nan 8.250 nan 0.000 0.534 116 G N -0.974 107.843 108.800 0.029 0.000 2.343 116 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.289 116 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.289 116 G C -0.221 174.720 174.900 0.069 0.000 1.295 116 G CA -0.904 44.217 45.100 0.035 0.000 0.869 116 G HN -0.033 nan 8.290 nan 0.000 0.522 117 L N 0.018 121.289 121.223 0.080 0.000 2.056 117 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 117 L C 2.996 179.980 176.870 0.189 0.000 1.078 117 L CA 1.355 56.290 54.840 0.158 0.000 0.749 117 L CB -0.321 41.770 42.059 0.054 0.000 0.901 117 L HN 0.552 nan 8.230 nan 0.000 0.433 118 K N -0.241 120.223 120.400 0.106 0.000 2.147 118 K HA -0.212 4.108 4.320 -0.001 0.000 0.205 118 K C 1.653 178.309 176.600 0.095 0.000 1.049 118 K CA 1.492 57.839 56.287 0.100 0.000 0.936 118 K CB -0.114 32.421 32.500 0.058 0.000 0.722 118 K HN 0.175 nan 8.250 nan 0.000 0.446 119 D N 1.030 121.474 120.400 0.074 0.000 2.144 119 D HA -0.090 4.550 4.640 -0.001 0.000 0.200 119 D C 1.766 178.091 176.300 0.041 0.000 0.978 119 D CA 0.763 54.792 54.000 0.048 0.000 0.833 119 D CB 0.062 40.883 40.800 0.034 0.000 0.961 119 D HN 0.051 nan 8.370 nan 0.000 0.470 120 L N -0.128 121.135 121.223 0.066 0.000 2.131 120 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 120 L C 2.421 179.269 176.870 -0.037 0.000 1.092 120 L CA 1.071 55.907 54.840 -0.006 0.000 0.759 120 L CB -0.369 41.689 42.059 -0.001 0.000 0.903 120 L HN 0.056 nan 8.230 nan 0.000 0.435 121 A N 0.026 122.916 122.820 0.117 0.000 1.929 121 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 121 A C 1.917 179.527 177.584 0.044 0.000 1.176 121 A CA 1.506 53.615 52.037 0.121 0.000 0.628 121 A CB -0.359 18.781 19.000 0.234 0.000 0.816 121 A HN 0.425 nan 8.150 nan 0.000 0.444 122 N N -0.020 118.703 118.700 0.038 0.000 2.416 122 N HA 0.034 4.774 4.740 -0.001 0.000 0.177 122 N C 0.329 175.837 175.510 -0.003 0.000 1.036 122 N CA 0.675 53.737 53.050 0.020 0.000 0.901 122 N CB 0.077 38.578 38.487 0.024 0.000 0.976 122 N HN 0.523 nan 8.380 nan 0.000 0.444 123 K N 0.595 120.983 120.400 -0.019 0.000 2.168 123 K HA 0.336 4.655 4.320 -0.001 0.000 0.239 123 K C -0.321 176.246 176.600 -0.056 0.000 0.999 123 K CA -0.692 55.575 56.287 -0.032 0.000 0.900 123 K CB 1.089 33.571 32.500 -0.030 0.000 1.111 123 K HN -0.286 nan 8.250 nan 0.000 0.452 124 K N 1.603 121.971 120.400 -0.053 0.000 2.292 124 K HA 0.178 4.498 4.320 -0.001 0.000 0.290 124 K C -0.832 175.720 176.600 -0.080 0.000 1.083 124 K CA -0.252 55.995 56.287 -0.066 0.000 0.918 124 K CB 0.514 32.983 32.500 -0.052 0.000 1.089 124 K HN 0.414 nan 8.250 nan 0.000 0.473 125 V N -0.210 119.637 119.914 -0.112 0.000 3.048 125 V HA 0.543 4.662 4.120 -0.001 0.000 0.303 125 V C -0.947 175.049 176.094 -0.163 0.000 1.214 125 V CA -1.305 60.921 62.300 -0.124 0.000 0.984 125 V CB 2.098 33.846 31.823 -0.125 0.000 1.054 125 V HN 0.585 nan 8.190 nan 0.000 0.430 126 R N 2.928 123.340 120.500 -0.147 0.000 2.229 126 R HA 0.751 5.091 4.340 -0.001 0.000 0.332 126 R C -0.976 175.218 176.300 -0.177 0.000 0.989 126 R CA -0.394 55.604 56.100 -0.170 0.000 0.842 126 R CB 1.515 31.732 30.300 -0.139 0.000 1.119 126 R HN 0.753 nan 8.270 nan 0.000 0.456 127 I N 3.425 123.838 120.570 -0.262 0.000 2.441 127 I HA 0.310 4.480 4.170 -0.001 0.000 0.295 127 I C -0.004 175.953 176.117 -0.267 0.000 0.994 127 I CA -1.241 59.901 61.300 -0.262 0.000 1.144 127 I CB 1.929 39.656 38.000 -0.455 0.000 1.314 127 I HN 0.231 nan 8.210 nan 0.000 0.445 128 V N 5.060 124.887 119.914 -0.146 0.000 2.483 128 V HA 0.743 4.863 4.120 -0.001 0.000 0.295 128 V C -0.065 175.975 176.094 -0.090 0.000 1.035 128 V CA -0.773 61.419 62.300 -0.179 0.000 0.896 128 V CB 1.337 33.044 31.823 -0.193 0.000 0.986 128 V HN 0.567 nan 8.190 nan 0.000 0.447 129 V N 1.418 121.244 119.914 -0.147 0.000 2.789 129 V HA 0.805 4.925 4.120 -0.001 0.000 0.311 129 V C -2.990 173.153 176.094 0.081 0.000 1.073 129 V CA -2.611 59.700 62.300 0.019 0.000 0.921 129 V CB 2.149 33.984 31.823 0.020 0.000 1.009 129 V HN 0.729 nan 8.190 nan 0.000 0.426 130 P HA 0.529 nan 4.420 nan 0.000 0.287 130 P C -0.928 176.520 177.300 0.246 0.000 1.294 130 P CA 0.176 63.380 63.100 0.173 0.000 0.776 130 P CB 0.728 32.543 31.700 0.192 0.000 0.889 131 E N 1.986 122.335 120.200 0.247 0.000 2.260 131 E HA 0.263 4.613 4.350 -0.001 0.000 0.266 131 E C 1.140 177.838 176.600 0.163 0.000 0.887 131 E CA -0.628 55.923 56.400 0.253 0.000 0.777 131 E CB 2.061 31.979 29.700 0.363 0.000 1.205 131 E HN 0.449 nan 8.360 nan 0.000 0.414 132 G N 2.118 110.995 108.800 0.128 0.000 2.448 132 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.219 132 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.219 132 G C 0.935 175.864 174.900 0.048 0.000 1.127 132 G CA 0.660 45.808 45.100 0.080 0.000 0.766 132 G HN 0.773 nan 8.290 nan 0.000 0.552 133 A N -1.397 121.450 122.820 0.044 0.000 2.798 133 A HA 0.103 4.423 4.320 -0.001 0.000 0.282 133 A C 2.211 179.793 177.584 -0.003 0.000 1.464 133 A CA 1.765 53.807 52.037 0.008 0.000 0.844 133 A CB -1.689 17.310 19.000 -0.000 0.000 1.006 133 A HN 2.352 nan 8.150 nan 0.000 0.577 134 G N -2.055 106.747 108.800 0.003 0.000 2.189 134 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.267 134 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.267 134 G C 0.648 175.535 174.900 -0.021 0.000 0.975 134 G CA 1.513 46.608 45.100 -0.008 0.000 0.644 134 G HN 1.138 nan 8.290 nan 0.000 0.537 135 K N -0.767 119.620 120.400 -0.022 0.000 2.450 135 K HA 0.374 4.693 4.320 -0.001 0.000 0.206 135 K C 0.668 177.235 176.600 -0.055 0.000 1.148 135 K CA 0.711 56.972 56.287 -0.043 0.000 1.014 135 K CB 1.155 33.632 32.500 -0.038 0.000 0.966 135 K HN 0.283 nan 8.250 nan 0.000 0.566 136 S N 1.062 116.745 115.700 -0.029 0.000 2.538 136 S HA 0.341 4.811 4.470 -0.001 0.000 0.288 136 S C -1.422 173.180 174.600 0.004 0.000 1.108 136 S CA -0.912 57.271 58.200 -0.028 0.000 0.971 136 S CB 0.734 63.932 63.200 -0.003 0.000 1.041 136 S HN 0.052 nan 8.310 nan 0.000 0.483 137 N N 3.282 121.978 118.700 -0.008 0.000 2.521 137 N HA 0.253 4.993 4.740 -0.001 0.000 0.236 137 N C -0.633 174.937 175.510 0.100 0.000 1.067 137 N CA -0.024 53.048 53.050 0.037 0.000 0.939 137 N CB 1.275 39.768 38.487 0.010 0.000 1.201 137 N HN 0.605 nan 8.380 nan 0.000 0.511 138 T N -1.020 113.618 114.554 0.140 0.000 2.893 138 T HA 0.225 4.575 4.350 -0.001 0.000 0.291 138 T C 1.258 176.115 174.700 0.262 0.000 1.028 138 T CA -0.681 61.547 62.100 0.212 0.000 0.995 138 T CB 0.811 69.804 68.868 0.208 0.000 1.051 138 T HN 0.342 nan 8.240 nan 0.000 0.470 139 S N 2.305 118.218 115.700 0.354 0.000 2.469 139 S HA 0.048 4.518 4.470 -0.001 0.000 0.238 139 S C 2.130 177.057 174.600 0.545 0.000 0.998 139 S CA 1.070 59.526 58.200 0.427 0.000 0.957 139 S CB -0.636 62.852 63.200 0.481 0.000 0.764 139 S HN 0.919 nan 8.310 nan 0.000 0.514 140 G N 1.113 110.185 108.800 0.452 0.000 2.511 140 G HA2 0.056 4.015 3.960 -0.001 0.000 0.217 140 G HA3 0.056 4.015 3.960 -0.001 0.000 0.217 140 G C 0.550 175.620 174.900 0.283 0.000 1.133 140 G CA 0.371 45.685 45.100 0.355 0.000 0.792 140 G HN 0.502 nan 8.290 nan 0.000 0.539 141 T N 1.241 115.943 114.554 0.248 0.000 2.778 141 T HA 0.374 4.723 4.350 -0.001 0.000 0.282 141 T C 1.489 176.270 174.700 0.134 0.000 0.983 141 T CA 1.188 63.397 62.100 0.183 0.000 1.193 141 T CB 0.401 69.354 68.868 0.142 0.000 0.938 141 T HN 0.934 nan 8.240 nan 0.000 0.523 142 G N 2.536 111.381 108.800 0.074 0.000 2.176 142 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.253 142 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.253 142 G C 1.033 175.891 174.900 -0.069 0.000 0.979 142 G CA 0.198 45.275 45.100 -0.038 0.000 0.641 142 G HN 0.619 nan 8.290 nan 0.000 0.530 143 V N 1.928 121.864 119.914 0.036 0.000 2.270 143 V HA -0.088 4.032 4.120 -0.001 0.000 0.245 143 V C 2.715 178.790 176.094 -0.032 0.000 1.043 143 V CA 2.581 64.901 62.300 0.033 0.000 1.014 143 V CB -0.763 31.091 31.823 0.052 0.000 0.645 143 V HN 0.793 nan 8.190 nan 0.000 0.447 144 W N 2.199 123.481 121.300 -0.029 0.000 2.388 144 W HA -0.177 4.483 4.660 -0.001 0.000 0.294 144 W C 2.051 178.466 176.519 -0.173 0.000 1.212 144 W CA 1.597 58.880 57.345 -0.103 0.000 1.271 144 W CB -0.804 28.680 29.460 0.041 0.000 1.126 144 W HN 0.570 nan 8.180 nan 0.000 0.535 145 E N 0.782 120.341 120.200 -1.068 0.000 2.152 145 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 145 E C 1.369 177.699 176.600 -0.450 0.000 0.983 145 E CA 1.515 57.296 56.400 -1.032 0.000 0.818 145 E CB -0.656 28.350 29.700 -1.156 0.000 0.758 145 E HN 0.009 nan 8.360 nan 0.000 0.467 146 D N 0.615 120.827 120.400 -0.314 0.000 2.178 146 D HA -0.068 4.572 4.640 -0.001 0.000 0.202 146 D C 2.045 178.263 176.300 -0.136 0.000 0.974 146 D CA 1.150 55.046 54.000 -0.174 0.000 0.841 146 D CB -0.059 40.679 40.800 -0.103 0.000 0.953 146 D HN 0.317 nan 8.370 nan 0.000 0.478 147 M N -0.445 119.066 119.600 -0.149 0.000 2.115 147 M HA -0.053 4.427 4.480 -0.001 0.000 0.261 147 M C 2.092 178.303 176.300 -0.149 0.000 1.079 147 M CA 0.769 55.990 55.300 -0.131 0.000 1.143 147 M CB -0.133 32.386 32.600 -0.135 0.000 1.332 147 M HN -0.041 nan 8.290 nan 0.000 0.421 148 I N 1.030 121.468 120.570 -0.219 0.000 2.394 148 I HA -0.070 4.100 4.170 -0.001 0.000 0.251 148 I C 2.286 178.335 176.117 -0.114 0.000 1.136 148 I CA 1.162 62.338 61.300 -0.206 0.000 1.425 148 I CB -0.822 36.968 38.000 -0.349 0.000 1.079 148 I HN 0.237 nan 8.210 nan 0.000 0.425 149 G N -0.042 108.677 108.800 -0.136 0.000 2.462 149 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 149 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 149 G C 1.822 176.685 174.900 -0.063 0.000 1.121 149 G CA 0.429 45.470 45.100 -0.098 0.000 0.758 149 G HN 0.353 nan 8.290 nan 0.000 0.559 150 R N 0.192 120.654 120.500 -0.063 0.000 2.339 150 R HA -0.002 4.338 4.340 -0.001 0.000 0.199 150 R C 2.678 178.964 176.300 -0.024 0.000 1.018 150 R CA 1.136 57.213 56.100 -0.038 0.000 1.036 150 R CB -0.189 30.091 30.300 -0.034 0.000 0.899 150 R HN 0.519 nan 8.270 nan 0.000 0.473 151 T N -2.226 112.314 114.554 -0.024 0.000 3.035 151 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 151 T C 0.748 175.447 174.700 -0.001 0.000 1.109 151 T CA 0.295 62.392 62.100 -0.006 0.000 1.119 151 T CB -0.026 68.844 68.868 0.003 0.000 0.900 151 T HN 0.290 nan 8.240 nan 0.000 0.503 152 Q N 0.587 120.383 119.800 -0.007 0.000 2.475 152 Q HA -0.182 4.157 4.340 -0.001 0.000 0.280 152 Q C -0.875 175.129 176.000 0.006 0.000 1.234 152 Q CA 0.863 56.664 55.803 -0.003 0.000 0.873 152 Q CB -1.847 26.890 28.738 -0.003 0.000 1.256 152 Q HN 0.757 nan 8.270 nan 0.000 0.475 153 D N -0.880 119.528 120.400 0.014 0.000 2.686 153 D HA 0.306 4.946 4.640 -0.001 0.000 0.249 153 D C 0.160 176.481 176.300 0.035 0.000 1.260 153 D CA -0.568 53.446 54.000 0.024 0.000 0.910 153 D CB 0.953 41.770 40.800 0.028 0.000 1.323 153 D HN 0.034 nan 8.370 nan 0.000 0.561 154 I N 3.997 124.588 120.570 0.035 0.000 2.361 154 I HA -0.059 4.111 4.170 -0.001 0.000 0.251 154 I C 1.946 178.101 176.117 0.065 0.000 1.133 154 I CA 1.472 62.800 61.300 0.047 0.000 1.413 154 I CB -0.036 37.987 38.000 0.038 0.000 1.073 154 I HN 0.440 nan 8.210 nan 0.000 0.424 155 K N -0.538 119.896 120.400 0.056 0.000 2.025 155 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 155 K C 1.961 178.611 176.600 0.083 0.000 1.049 155 K CA 1.958 58.282 56.287 0.062 0.000 0.933 155 K CB -0.216 32.312 32.500 0.047 0.000 0.714 155 K HN 0.334 nan 8.250 nan 0.000 0.438 156 T N 1.434 116.037 114.554 0.082 0.000 2.720 156 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 156 T C 1.786 176.586 174.700 0.167 0.000 1.037 156 T CA 1.595 63.761 62.100 0.109 0.000 1.144 156 T CB -0.253 68.665 68.868 0.085 0.000 0.864 156 T HN 0.179 nan 8.240 nan 0.000 0.444 157 I N 1.094 121.755 120.570 0.151 0.000 2.226 157 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 157 I C 2.822 179.109 176.117 0.283 0.000 1.100 157 I CA 1.412 62.846 61.300 0.223 0.000 1.374 157 I CB -0.500 37.589 38.000 0.149 0.000 1.057 157 I HN 0.308 nan 8.210 nan 0.000 0.413 158 Q N 0.539 120.452 119.800 0.189 0.000 2.046 158 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 158 Q C 2.079 178.164 176.000 0.142 0.000 0.975 158 Q CA 1.458 57.358 55.803 0.162 0.000 0.836 158 Q CB -0.182 28.620 28.738 0.106 0.000 0.896 158 Q HN 0.482 nan 8.270 nan 0.000 0.428 159 N N 0.471 119.247 118.700 0.126 0.000 2.120 159 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 159 N C 1.432 176.988 175.510 0.078 0.000 1.024 159 N CA 1.008 54.108 53.050 0.084 0.000 0.852 159 N CB -0.462 38.070 38.487 0.075 0.000 1.003 159 N HN 0.170 nan 8.380 nan 0.000 0.424 160 F N 1.973 121.933 119.950 0.015 0.000 2.069 160 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 160 F C 2.625 178.326 175.800 -0.165 0.000 1.113 160 F CA 1.424 59.402 58.000 -0.036 0.000 1.214 160 F CB -0.060 38.974 39.000 0.058 0.000 0.978 160 F HN -0.073 nan 8.300 nan 0.000 0.474 161 R N 0.501 121.090 120.500 0.149 0.000 2.081 161 R HA -0.201 4.138 4.340 -0.001 0.000 0.235 161 R C 1.922 178.161 176.300 -0.102 0.000 1.131 161 R CA 2.044 58.103 56.100 -0.070 0.000 0.960 161 R CB -0.639 29.797 30.300 0.227 0.000 0.856 161 R HN 0.448 nan 8.270 nan 0.000 0.436 162 N N 0.074 118.751 118.700 -0.038 0.000 2.364 162 N HA -0.118 4.622 4.740 -0.001 0.000 0.183 162 N C 0.912 176.339 175.510 -0.139 0.000 1.022 162 N CA 0.663 53.681 53.050 -0.054 0.000 0.883 162 N CB -0.009 38.467 38.487 -0.018 0.000 0.965 162 N HN 0.223 nan 8.380 nan 0.000 0.438 163 N N 0.611 119.167 118.700 -0.241 0.000 2.412 163 N HA 0.099 4.838 4.740 -0.001 0.000 0.184 163 N C -0.179 175.091 175.510 -0.400 0.000 1.101 163 N CA 0.203 53.066 53.050 -0.312 0.000 0.881 163 N CB 0.333 38.590 38.487 -0.382 0.000 0.969 163 N HN 0.219 nan 8.380 nan 0.000 0.459 164 I N 1.054 121.338 120.570 -0.477 0.000 2.494 164 I HA -0.042 4.127 4.170 -0.001 0.000 0.289 164 I C 1.521 177.369 176.117 -0.448 0.000 1.106 164 I CA -0.039 60.900 61.300 -0.602 0.000 1.369 164 I CB 1.231 38.663 38.000 -0.947 0.000 1.410 164 I HN -0.157 nan 8.210 nan 0.000 0.523 165 V N 7.025 126.721 119.914 -0.365 0.000 2.951 165 V HA 0.273 4.393 4.120 -0.001 0.000 0.255 165 V C 0.791 176.752 176.094 -0.221 0.000 1.088 165 V CA 1.248 63.406 62.300 -0.236 0.000 1.109 165 V CB 0.204 31.917 31.823 -0.184 0.000 0.724 165 V HN 0.824 nan 8.190 nan 0.000 0.471 166 A N -0.809 121.810 122.820 -0.335 0.000 2.555 166 A HA 0.654 4.973 4.320 -0.001 0.000 0.297 166 A C -1.404 175.966 177.584 -0.356 0.000 1.060 166 A CA -0.484 51.414 52.037 -0.232 0.000 0.710 166 A CB 0.705 19.627 19.000 -0.131 0.000 1.282 166 A HN 0.196 nan 8.150 nan 0.000 0.399 167 F N 2.375 122.295 119.950 -0.049 0.000 2.334 167 F HA 0.484 5.010 4.527 -0.001 0.000 0.367 167 F C 0.746 176.539 175.800 -0.011 0.000 1.115 167 F CA -0.553 57.440 58.000 -0.012 0.000 1.116 167 F CB 1.684 40.703 39.000 0.031 0.000 1.230 167 F HN 0.518 nan 8.300 nan 0.000 0.484 168 V N 1.810 121.783 119.914 0.097 0.000 2.713 168 V HA 0.497 4.617 4.120 -0.001 0.000 0.307 168 V C -2.287 173.849 176.094 0.070 0.000 1.052 168 V CA -2.238 60.086 62.300 0.039 0.000 0.967 168 V CB 1.712 33.499 31.823 -0.059 0.000 1.019 168 V HN 0.363 nan 8.190 nan 0.000 0.459 169 P HA 0.050 nan 4.420 nan 0.000 0.226 169 P C -0.328 177.017 177.300 0.074 0.000 1.153 169 P CA 1.203 64.336 63.100 0.055 0.000 0.777 169 P CB -0.128 31.587 31.700 0.024 0.000 0.794 170 N N -5.071 113.670 118.700 0.069 0.000 3.227 170 N HA 0.165 4.905 4.740 -0.001 0.000 0.241 170 N C 0.167 175.723 175.510 0.078 0.000 1.480 170 N CA -0.680 52.439 53.050 0.115 0.000 0.886 170 N CB -0.202 38.365 38.487 0.133 0.000 1.406 170 N HN -0.480 nan 8.380 nan 0.000 0.514 171 S N -1.081 114.713 115.700 0.157 0.000 2.382 171 S HA 0.000 4.470 4.470 -0.001 0.000 0.228 171 S C 1.760 176.269 174.600 -0.152 0.000 1.027 171 S CA 1.382 59.600 58.200 0.030 0.000 0.991 171 S CB -0.976 62.287 63.200 0.104 0.000 0.823 171 S HN 0.728 nan 8.310 nan 0.000 0.469 172 G N 1.195 110.047 108.800 0.087 0.000 2.442 172 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.219 172 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.219 172 G C 1.516 176.376 174.900 -0.068 0.000 1.141 172 G CA 1.225 46.388 45.100 0.105 0.000 0.763 172 G HN 0.547 nan 8.290 nan 0.000 0.554 173 S N 0.818 116.463 115.700 -0.092 0.000 2.406 173 S HA 0.157 4.626 4.470 -0.001 0.000 0.228 173 S C 2.707 177.136 174.600 -0.284 0.000 1.020 173 S CA 0.894 59.015 58.200 -0.132 0.000 0.965 173 S CB -0.146 63.010 63.200 -0.073 0.000 0.798 173 S HN 0.583 nan 8.310 nan 0.000 0.488 174 A N 2.445 124.975 122.820 -0.483 0.000 1.873 174 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 174 A C 2.088 178.984 177.584 -1.147 0.000 1.186 174 A CA 1.403 52.911 52.037 -0.882 0.000 0.616 174 A CB -0.593 17.622 19.000 -1.308 0.000 0.823 174 A HN 0.430 nan 8.150 nan 0.000 0.442 175 R N 0.142 119.849 120.500 -1.322 0.000 2.091 175 R HA -0.215 4.125 4.340 -0.001 0.000 0.238 175 R C 2.204 178.353 176.300 -0.251 0.000 1.136 175 R CA 2.145 57.724 56.100 -0.868 0.000 0.959 175 R CB -0.342 29.756 30.300 -0.336 0.000 0.856 175 R HN 0.538 nan 8.270 nan 0.000 0.437 176 K N 0.413 120.700 120.400 -0.189 0.000 2.026 176 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 176 K C 2.247 178.801 176.600 -0.076 0.000 1.048 176 K CA 1.284 57.529 56.287 -0.070 0.000 0.929 176 K CB -0.205 32.265 32.500 -0.051 0.000 0.713 176 K HN 0.200 nan 8.250 nan 0.000 0.439 177 L N 0.760 121.899 121.223 -0.139 0.000 2.012 177 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 177 L C 2.191 179.011 176.870 -0.083 0.000 1.073 177 L CA 1.735 56.503 54.840 -0.120 0.000 0.748 177 L CB -0.678 41.284 42.059 -0.162 0.000 0.891 177 L HN 0.268 nan 8.230 nan 0.000 0.431 178 F N 0.870 120.674 119.950 -0.243 0.000 2.095 178 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 178 F C 2.452 178.222 175.800 -0.050 0.000 1.104 178 F CA 1.831 59.751 58.000 -0.135 0.000 1.232 178 F CB -0.286 38.642 39.000 -0.119 0.000 0.987 178 F HN 0.130 nan 8.300 nan 0.000 0.475 179 A N -0.469 122.453 122.820 0.169 0.000 2.019 179 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 179 A C 1.945 179.519 177.584 -0.018 0.000 1.164 179 A CA 1.683 53.787 52.037 0.113 0.000 0.644 179 A CB -0.747 18.342 19.000 0.147 0.000 0.805 179 A HN 0.648 nan 8.150 nan 0.000 0.449 180 Q N -1.331 118.438 119.800 -0.053 0.000 2.365 180 Q HA 0.068 4.408 4.340 -0.001 0.000 0.203 180 Q C -0.229 175.702 176.000 -0.116 0.000 0.929 180 Q CA 0.272 56.035 55.803 -0.068 0.000 0.948 180 Q CB 0.206 28.911 28.738 -0.054 0.000 1.043 180 Q HN 0.574 nan 8.270 nan 0.000 0.505 181 D N 0.620 120.901 120.400 -0.199 0.000 2.800 181 D HA -0.196 4.444 4.640 -0.001 0.000 0.232 181 D C 0.020 176.205 176.300 -0.191 0.000 1.137 181 D CA 0.862 54.713 54.000 -0.249 0.000 0.718 181 D CB -0.739 39.955 40.800 -0.176 0.000 1.084 181 D HN 0.433 nan 8.370 nan 0.000 0.432 182 Q N -1.269 118.425 119.800 -0.176 0.000 2.247 182 Q HA 0.473 4.813 4.340 -0.001 0.000 0.211 182 Q C 0.340 176.257 176.000 -0.138 0.000 0.861 182 Q CA 0.662 56.385 55.803 -0.134 0.000 0.949 182 Q CB 1.190 29.864 28.738 -0.106 0.000 1.115 182 Q HN 0.372 nan 8.270 nan 0.000 0.507 183 A N 0.240 122.960 122.820 -0.166 0.000 2.449 183 A HA 0.369 4.688 4.320 -0.001 0.000 0.302 183 A C -0.601 176.897 177.584 -0.143 0.000 1.048 183 A CA -0.678 51.289 52.037 -0.115 0.000 0.708 183 A CB 1.252 20.235 19.000 -0.028 0.000 1.274 183 A HN -0.025 nan 8.150 nan 0.000 0.410 184 D N 0.683 121.035 120.400 -0.079 0.000 2.271 184 D HA 0.298 4.938 4.640 -0.001 0.000 0.206 184 D C 0.662 177.023 176.300 0.101 0.000 0.967 184 D CA 1.616 55.586 54.000 -0.051 0.000 0.867 184 D CB 0.530 41.295 40.800 -0.059 0.000 0.960 184 D HN 0.731 nan 8.370 nan 0.000 0.509 185 A N 0.413 123.319 122.820 0.145 0.000 2.455 185 A HA 0.450 4.769 4.320 -0.001 0.000 0.300 185 A C -2.076 175.662 177.584 0.257 0.000 1.040 185 A CA -0.654 51.507 52.037 0.206 0.000 0.697 185 A CB 1.747 20.777 19.000 0.050 0.000 1.265 185 A HN 0.096 nan 8.150 nan 0.000 0.407 186 W N 5.177 126.479 121.300 0.004 0.000 2.475 186 W HA 0.599 5.260 4.660 0.001 0.000 0.320 186 W C -1.578 174.827 176.519 -0.190 0.000 1.022 186 W CA -1.746 55.523 57.345 -0.127 0.000 1.240 186 W CB 0.744 30.043 29.460 -0.267 0.000 1.328 186 W HN 0.459 nan 8.180 nan 0.000 0.439 187 I N 6.975 127.600 120.570 0.092 0.000 2.421 187 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 187 I C 0.700 176.555 176.117 -0.437 0.000 1.089 187 I CA 0.517 61.728 61.300 -0.148 0.000 1.354 187 I CB -0.089 37.916 38.000 0.008 0.000 1.413 187 I HN 0.539 nan 8.210 nan 0.000 0.513 188 T N 5.618 119.708 114.554 -0.773 0.000 2.587 188 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 188 T C -1.856 172.293 174.700 -0.919 0.000 1.018 188 T CA -0.461 61.023 62.100 -1.028 0.000 1.120 188 T CB 0.700 68.561 68.868 -1.679 0.000 1.538 188 T HN 0.409 nan 8.240 nan 0.000 0.480 189 W N 0.724 121.910 121.300 -0.189 0.000 2.689 189 W HA 0.558 5.217 4.660 -0.001 0.000 0.340 189 W C 1.084 177.544 176.519 -0.098 0.000 1.060 189 W CA -0.821 56.486 57.345 -0.064 0.000 1.218 189 W CB 0.879 30.389 29.460 0.083 0.000 1.410 189 W HN 0.563 nan 8.180 nan 0.000 0.528 190 I N 2.385 123.016 120.570 0.101 0.000 2.248 190 I HA -0.348 3.821 4.170 -0.001 0.000 0.248 190 I C 2.179 178.278 176.117 -0.029 0.000 1.107 190 I CA 2.277 63.566 61.300 -0.018 0.000 1.373 190 I CB -0.519 37.451 38.000 -0.051 0.000 1.055 190 I HN 0.569 nan 8.210 nan 0.000 0.418 191 D N -1.104 119.239 120.400 -0.095 0.000 2.178 191 D HA -0.294 4.345 4.640 -0.001 0.000 0.201 191 D C 2.019 178.326 176.300 0.011 0.000 0.980 191 D CA 1.314 55.242 54.000 -0.120 0.000 0.842 191 D CB -1.073 39.520 40.800 -0.345 0.000 0.948 191 D HN 0.555 nan 8.370 nan 0.000 0.472 192 W N 1.432 122.734 121.300 0.003 0.000 2.363 192 W HA -0.115 4.545 4.660 -0.001 0.000 0.296 192 W C 3.180 179.666 176.519 -0.056 0.000 1.212 192 W CA 1.645 58.988 57.345 -0.004 0.000 1.260 192 W CB -0.419 28.973 29.460 -0.113 0.000 1.131 192 W HN -0.010 nan 8.180 nan 0.000 0.530 193 S N -0.025 115.737 115.700 0.104 0.000 2.371 193 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 193 S C 2.060 176.681 174.600 0.034 0.000 1.029 193 S CA 1.121 59.337 58.200 0.027 0.000 0.978 193 S CB -0.260 62.914 63.200 -0.043 0.000 0.833 193 S HN -0.016 nan 8.310 nan 0.000 0.466 194 K N 1.349 121.762 120.400 0.022 0.000 2.063 194 K HA 0.038 4.357 4.320 -0.001 0.000 0.208 194 K C 2.378 179.010 176.600 0.053 0.000 1.048 194 K CA 1.439 57.729 56.287 0.005 0.000 0.928 194 K CB -0.976 31.518 32.500 -0.010 0.000 0.713 194 K HN 0.361 nan 8.250 nan 0.000 0.442 195 S N 1.195 116.965 115.700 0.117 0.000 2.428 195 S HA -0.016 4.454 4.470 -0.001 0.000 0.230 195 S C 0.675 175.323 174.600 0.081 0.000 1.014 195 S CA 0.629 58.901 58.200 0.119 0.000 0.957 195 S CB 0.008 63.173 63.200 -0.057 0.000 0.784 195 S HN 0.299 nan 8.310 nan 0.000 0.499 196 N N 1.213 119.973 118.700 0.100 0.000 2.765 196 N HA 0.184 4.924 4.740 -0.001 0.000 0.277 196 N C -2.531 173.041 175.510 0.104 0.000 1.750 196 N CA -0.964 52.163 53.050 0.127 0.000 0.827 196 N CB 1.294 39.910 38.487 0.216 0.000 1.200 196 N HN 0.215 nan 8.380 nan 0.000 0.494 197 P HA -0.144 nan 4.420 nan 0.000 0.223 197 P C 0.678 178.018 177.300 0.067 0.000 1.144 197 P CA 1.245 64.374 63.100 0.048 0.000 0.783 197 P CB 0.319 32.033 31.700 0.023 0.000 0.771 198 D N -1.192 119.261 120.400 0.088 0.000 2.323 198 D HA -0.062 4.578 4.640 -0.001 0.000 0.209 198 D C 1.707 178.089 176.300 0.135 0.000 0.973 198 D CA 0.226 54.285 54.000 0.099 0.000 0.874 198 D CB -0.444 40.414 40.800 0.096 0.000 0.930 198 D HN 0.067 nan 8.370 nan 0.000 0.521 199 I N 1.449 122.119 120.570 0.167 0.000 2.110 199 I HA 0.101 4.271 4.170 -0.001 0.000 0.236 199 I C 1.823 178.125 176.117 0.309 0.000 1.068 199 I CA 1.101 62.549 61.300 0.246 0.000 1.333 199 I CB -1.048 37.111 38.000 0.265 0.000 1.054 199 I HN 0.187 nan 8.210 nan 0.000 0.402 200 G N -1.506 107.435 108.800 0.235 0.000 2.947 200 G HA2 0.544 4.504 3.960 -0.001 0.000 0.293 200 G HA3 0.544 4.504 3.960 -0.001 0.000 0.293 200 G C -1.296 173.689 174.900 0.142 0.000 1.243 200 G CA -0.248 45.023 45.100 0.285 0.000 0.802 200 G HN 0.005 nan 8.290 nan 0.000 0.560 201 T N 0.801 115.434 114.554 0.130 0.000 2.786 201 T HA 0.649 4.998 4.350 -0.001 0.000 0.283 201 T C 0.182 174.898 174.700 0.027 0.000 0.992 201 T CA 0.060 62.199 62.100 0.065 0.000 0.954 201 T CB 1.297 70.203 68.868 0.063 0.000 0.934 201 T HN 0.912 nan 8.240 nan 0.000 0.440 202 A N 3.148 125.964 122.820 -0.007 0.000 2.363 202 A HA 0.646 4.965 4.320 -0.001 0.000 0.270 202 A C -0.170 177.398 177.584 -0.026 0.000 1.121 202 A CA -0.427 51.586 52.037 -0.041 0.000 0.800 202 A CB 0.288 19.256 19.000 -0.054 0.000 1.052 202 A HN 0.686 nan 8.150 nan 0.000 0.493 203 V N 2.377 122.269 119.914 -0.036 0.000 2.444 203 V HA 0.548 4.667 4.120 -0.001 0.000 0.294 203 V C 0.666 176.740 176.094 -0.033 0.000 1.022 203 V CA -0.456 61.831 62.300 -0.021 0.000 0.850 203 V CB 1.215 33.035 31.823 -0.006 0.000 0.992 203 V HN 1.205 nan 8.190 nan 0.000 0.426 204 A N 6.066 128.873 122.820 -0.022 0.000 2.462 204 A HA 0.589 4.909 4.320 -0.001 0.000 0.243 204 A C -0.101 177.469 177.584 -0.023 0.000 1.076 204 A CA -0.012 52.011 52.037 -0.024 0.000 0.773 204 A CB 0.019 19.016 19.000 -0.006 0.000 1.010 204 A HN 0.777 nan 8.150 nan 0.000 0.493 205 I N 1.485 122.031 120.570 -0.041 0.000 2.472 205 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 205 I C 0.177 176.280 176.117 -0.023 0.000 1.016 205 I CA -0.457 60.819 61.300 -0.040 0.000 1.348 205 I CB 1.037 38.989 38.000 -0.079 0.000 1.417 205 I HN 0.701 nan 8.210 nan 0.000 0.521 206 E N 5.498 125.693 120.200 -0.010 0.000 2.765 206 E HA -0.116 4.233 4.350 -0.001 0.000 0.256 206 E C 0.613 177.217 176.600 0.008 0.000 0.935 206 E CA 0.202 56.604 56.400 0.004 0.000 0.954 206 E CB 0.166 29.869 29.700 0.006 0.000 0.908 206 E HN 0.279 nan 8.360 nan 0.000 0.500 207 K N 2.718 123.137 120.400 0.032 0.000 2.160 207 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 207 K C 0.879 177.518 176.600 0.065 0.000 1.047 207 K CA 1.440 57.766 56.287 0.065 0.000 0.930 207 K CB -0.164 32.383 32.500 0.078 0.000 0.720 207 K HN 0.678 nan 8.250 nan 0.000 0.450 208 D N -0.482 119.941 120.400 0.038 0.000 2.340 208 D HA -0.053 4.586 4.640 -0.001 0.000 0.220 208 D C 1.521 177.830 176.300 0.016 0.000 1.039 208 D CA 0.296 54.316 54.000 0.032 0.000 0.866 208 D CB 0.100 40.913 40.800 0.022 0.000 0.913 208 D HN 0.194 nan 8.370 nan 0.000 0.523 209 L N 0.002 121.225 121.223 0.000 0.000 2.624 209 L HA 0.184 4.523 4.340 -0.001 0.000 0.222 209 L C 1.130 177.970 176.870 -0.050 0.000 1.046 209 L CA -0.136 54.688 54.840 -0.027 0.000 0.872 209 L CB 0.489 42.523 42.059 -0.040 0.000 1.190 209 L HN -0.133 nan 8.230 nan 0.000 0.487 210 V N 2.498 122.370 119.914 -0.070 0.000 2.901 210 V HA 0.044 4.164 4.120 -0.001 0.000 0.307 210 V C 0.044 176.024 176.094 -0.190 0.000 1.084 210 V CA -0.183 62.017 62.300 -0.166 0.000 1.184 210 V CB 1.422 33.090 31.823 -0.259 0.000 0.941 210 V HN 0.080 nan 8.190 nan 0.000 0.493 211 V N 5.102 124.895 119.914 -0.202 0.000 2.769 211 V HA 0.667 4.787 4.120 -0.001 0.000 0.312 211 V C -1.197 174.813 176.094 -0.140 0.000 1.058 211 V CA -0.911 61.345 62.300 -0.074 0.000 0.952 211 V CB 1.697 33.560 31.823 0.068 0.000 1.019 211 V HN 0.703 nan 8.190 nan 0.000 0.445 212 Y N 2.080 122.482 120.300 0.170 0.000 2.341 212 Y HA 0.781 5.331 4.550 -0.001 0.000 0.338 212 Y C 0.488 176.489 175.900 0.168 0.000 0.965 212 Y CA -0.701 57.525 58.100 0.210 0.000 1.108 212 Y CB 1.775 40.267 38.460 0.052 0.000 1.180 212 Y HN 0.606 nan 8.280 nan 0.000 0.458 213 R N 0.489 121.138 120.500 0.249 0.000 2.902 213 R HA 0.701 5.041 4.340 -0.001 0.000 0.258 213 R C -0.518 175.852 176.300 0.117 0.000 1.071 213 R CA -1.022 55.120 56.100 0.070 0.000 1.024 213 R CB 1.925 32.147 30.300 -0.130 0.000 1.184 213 R HN 0.733 nan 8.270 nan 0.000 0.492 214 T N -1.573 113.070 114.554 0.148 0.000 2.945 214 T HA 0.453 4.803 4.350 -0.001 0.000 0.286 214 T C -0.437 174.461 174.700 0.329 0.000 1.025 214 T CA -0.651 61.616 62.100 0.279 0.000 1.039 214 T CB 1.036 70.005 68.868 0.170 0.000 1.068 214 T HN 0.380 nan 8.240 nan 0.000 0.497 215 F N 2.792 122.868 119.950 0.210 0.000 2.385 215 F HA 0.606 5.132 4.527 -0.001 0.000 0.336 215 F C -0.243 175.527 175.800 -0.050 0.000 1.100 215 F CA -0.660 57.305 58.000 -0.058 0.000 1.116 215 F CB 0.828 39.513 39.000 -0.526 0.000 1.166 215 F HN 0.943 nan 8.300 nan 0.000 0.511 216 N N 3.401 121.520 118.700 -0.968 0.000 2.647 216 N HA 0.668 5.408 4.740 -0.001 0.000 0.266 216 N C -1.696 173.302 175.510 -0.853 0.000 1.373 216 N CA -0.699 51.908 53.050 -0.737 0.000 0.807 216 N CB 1.980 40.287 38.487 -0.300 0.000 1.513 216 N HN 0.501 nan 8.380 nan 0.000 0.505 217 V N -2.981 116.672 119.914 -0.436 0.000 3.078 217 V HA 0.777 4.896 4.120 -0.001 0.000 0.311 217 V C -0.871 175.174 176.094 -0.083 0.000 1.138 217 V CA -0.891 61.286 62.300 -0.205 0.000 1.007 217 V CB 1.768 33.538 31.823 -0.088 0.000 1.045 217 V HN 0.921 nan 8.190 nan 0.000 0.432 218 I N 1.972 122.545 120.570 0.005 0.000 2.610 218 I HA 0.819 4.988 4.170 -0.001 0.000 0.289 218 I C 0.007 176.262 176.117 0.230 0.000 1.163 218 I CA -0.607 60.747 61.300 0.089 0.000 1.044 218 I CB 1.630 39.687 38.000 0.095 0.000 1.251 218 I HN 1.210 nan 8.210 nan 0.000 0.424 219 A N 7.354 130.274 122.820 0.168 0.000 2.354 219 A HA 0.438 4.757 4.320 -0.001 0.000 0.269 219 A C -0.134 177.450 177.584 0.001 0.000 1.109 219 A CA -0.555 51.563 52.037 0.134 0.000 0.800 219 A CB 0.515 19.548 19.000 0.055 0.000 1.045 219 A HN 0.784 nan 8.150 nan 0.000 0.489 220 K N 2.113 122.340 120.400 -0.288 0.000 2.336 220 K HA 0.131 4.451 4.320 -0.001 0.000 0.262 220 K C -0.580 175.763 176.600 -0.428 0.000 0.992 220 K CA -0.307 55.424 56.287 -0.926 0.000 0.927 220 K CB 0.469 32.397 32.500 -0.954 0.000 0.956 220 K HN 0.538 nan 8.250 nan 0.000 0.495 221 E N 0.634 120.589 120.200 -0.408 0.000 2.415 221 E HA 0.035 4.384 4.350 -0.001 0.000 0.263 221 E C 0.773 177.279 176.600 -0.156 0.000 0.995 221 E CA 1.267 57.548 56.400 -0.198 0.000 0.915 221 E CB 0.568 30.181 29.700 -0.144 0.000 0.951 221 E HN 0.923 nan 8.360 nan 0.000 0.449 222 G N 2.243 110.986 108.800 -0.096 0.000 2.160 222 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 222 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 222 G C 0.513 175.373 174.900 -0.066 0.000 1.022 222 G CA 0.147 45.206 45.100 -0.068 0.000 0.741 222 G HN 0.795 nan 8.290 nan 0.000 0.508 223 A N 0.136 122.912 122.820 -0.074 0.000 2.561 223 A HA 0.589 4.908 4.320 -0.001 0.000 0.234 223 A C 1.268 178.841 177.584 -0.018 0.000 1.055 223 A CA 1.066 53.073 52.037 -0.049 0.000 0.756 223 A CB 0.192 19.172 19.000 -0.034 0.000 0.986 223 A HN 2.132 nan 8.150 nan 0.000 0.505 224 S N 1.621 117.319 115.700 -0.003 0.000 2.614 224 S HA 0.219 4.689 4.470 -0.001 0.000 0.265 224 S C 1.145 175.760 174.600 0.025 0.000 1.303 224 S CA -0.144 58.061 58.200 0.010 0.000 1.000 224 S CB 0.960 64.168 63.200 0.013 0.000 0.935 224 S HN 0.706 nan 8.310 nan 0.000 0.551 225 K N 0.780 121.197 120.400 0.029 0.000 2.097 225 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 225 K C 1.749 178.388 176.600 0.065 0.000 1.049 225 K CA 1.738 58.050 56.287 0.041 0.000 0.933 225 K CB -0.570 31.951 32.500 0.035 0.000 0.717 225 K HN 0.779 nan 8.250 nan 0.000 0.442 226 E N -0.471 119.769 120.200 0.067 0.000 2.077 226 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 226 E C 1.999 178.670 176.600 0.119 0.000 0.989 226 E CA 1.803 58.262 56.400 0.099 0.000 0.800 226 E CB -0.417 29.327 29.700 0.074 0.000 0.746 226 E HN 0.232 nan 8.360 nan 0.000 0.452 227 T N 1.106 115.711 114.554 0.086 0.000 2.622 227 T HA -0.230 4.120 4.350 -0.001 0.000 0.266 227 T C 1.832 176.603 174.700 0.118 0.000 1.047 227 T CA 1.690 63.850 62.100 0.100 0.000 1.159 227 T CB -0.374 68.533 68.868 0.066 0.000 0.863 227 T HN 0.210 nan 8.240 nan 0.000 0.422 228 Q N 0.650 120.499 119.800 0.082 0.000 2.152 228 Q HA -0.170 4.170 4.340 -0.001 0.000 0.206 228 Q C 2.160 178.209 176.000 0.082 0.000 0.985 228 Q CA 1.534 57.378 55.803 0.068 0.000 0.863 228 Q CB -0.213 28.554 28.738 0.048 0.000 0.904 228 Q HN 0.465 nan 8.270 nan 0.000 0.422 229 D N -0.099 120.371 120.400 0.116 0.000 2.117 229 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 229 D C 1.479 177.859 176.300 0.134 0.000 0.987 229 D CA 0.818 54.912 54.000 0.156 0.000 0.829 229 D CB -0.232 40.700 40.800 0.220 0.000 0.961 229 D HN 0.153 nan 8.370 nan 0.000 0.460 230 F N 1.358 121.247 119.950 -0.101 0.000 2.186 230 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 230 F C 2.048 177.774 175.800 -0.123 0.000 1.090 230 F CA 0.646 58.425 58.000 -0.369 0.000 1.307 230 F CB -0.058 38.700 39.000 -0.404 0.000 1.019 230 F HN -0.161 nan 8.300 nan 0.000 0.489 231 I N 0.704 121.240 120.570 -0.055 0.000 2.127 231 I HA -0.313 3.857 4.170 -0.001 0.000 0.241 231 I C 2.776 178.827 176.117 -0.110 0.000 1.075 231 I CA 1.574 62.821 61.300 -0.089 0.000 1.334 231 I CB -1.977 36.027 38.000 0.006 0.000 1.040 231 I HN 0.209 nan 8.210 nan 0.000 0.405 232 A N 0.056 122.854 122.820 -0.037 0.000 1.892 232 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 232 A C 2.367 179.941 177.584 -0.016 0.000 1.188 232 A CA 1.939 53.971 52.037 -0.009 0.000 0.631 232 A CB -1.370 17.658 19.000 0.048 0.000 0.822 232 A HN 0.506 nan 8.150 nan 0.000 0.447 233 Y N 0.538 120.734 120.300 -0.173 0.000 2.256 233 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 233 Y C 1.875 177.645 175.900 -0.217 0.000 1.155 233 Y CA 1.633 59.626 58.100 -0.177 0.000 1.203 233 Y CB -0.291 38.009 38.460 -0.267 0.000 0.980 233 Y HN 0.247 nan 8.280 nan 0.000 0.530 234 L N -0.978 120.061 121.223 -0.308 0.000 2.353 234 L HA -0.202 4.138 4.340 -0.001 0.000 0.220 234 L C 1.760 178.597 176.870 -0.056 0.000 1.133 234 L CA 1.356 56.087 54.840 -0.180 0.000 0.798 234 L CB -0.434 41.571 42.059 -0.089 0.000 0.922 234 L HN 0.096 nan 8.230 nan 0.000 0.445 235 S N -1.098 114.532 115.700 -0.118 0.000 2.572 235 S HA 0.070 4.539 4.470 -0.001 0.000 0.228 235 S C 0.847 175.390 174.600 -0.096 0.000 0.963 235 S CA -0.244 57.901 58.200 -0.093 0.000 0.939 235 S CB 0.167 63.298 63.200 -0.115 0.000 0.804 235 S HN 0.486 nan 8.310 nan 0.000 0.480 236 S N 1.091 116.675 115.700 -0.193 0.000 2.600 236 S HA 0.354 4.824 4.470 -0.001 0.000 0.265 236 S C 1.023 175.537 174.600 -0.143 0.000 1.325 236 S CA -0.514 57.569 58.200 -0.195 0.000 1.002 236 S CB 0.905 63.885 63.200 -0.367 0.000 0.921 236 S HN 0.103 nan 8.310 nan 0.000 0.554 237 K N 1.344 121.695 120.400 -0.082 0.000 2.063 237 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 237 K C 2.152 178.715 176.600 -0.061 0.000 1.048 237 K CA 2.159 58.421 56.287 -0.042 0.000 0.928 237 K CB -0.369 32.122 32.500 -0.015 0.000 0.713 237 K HN 0.817 nan 8.250 nan 0.000 0.442 238 E N -0.190 119.948 120.200 -0.103 0.000 2.107 238 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 238 E C 1.988 178.502 176.600 -0.144 0.000 0.982 238 E CA 1.176 57.522 56.400 -0.090 0.000 0.809 238 E CB -0.446 29.241 29.700 -0.021 0.000 0.756 238 E HN 0.319 nan 8.360 nan 0.000 0.459 239 A N 2.312 124.966 122.820 -0.277 0.000 1.902 239 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 239 A C 2.203 179.789 177.584 0.003 0.000 1.181 239 A CA 1.676 53.589 52.037 -0.207 0.000 0.623 239 A CB -0.418 18.407 19.000 -0.290 0.000 0.818 239 A HN 0.151 nan 8.150 nan 0.000 0.443 240 K N -0.688 119.734 120.400 0.038 0.000 2.044 240 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 240 K C 2.095 178.710 176.600 0.024 0.000 1.049 240 K CA 1.720 58.066 56.287 0.098 0.000 0.927 240 K CB -0.120 32.444 32.500 0.106 0.000 0.713 240 K HN 0.479 nan 8.250 nan 0.000 0.443 241 E N 1.287 121.481 120.200 -0.010 0.000 2.208 241 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 241 E C 1.661 178.230 176.600 -0.052 0.000 0.988 241 E CA 0.910 57.295 56.400 -0.025 0.000 0.828 241 E CB -0.087 29.597 29.700 -0.028 0.000 0.763 241 E HN 0.274 nan 8.360 nan 0.000 0.478 242 I N -0.444 120.074 120.570 -0.086 0.000 2.193 242 I HA -0.208 3.962 4.170 -0.001 0.000 0.240 242 I C 1.748 177.811 176.117 -0.091 0.000 1.084 242 I CA 0.799 62.028 61.300 -0.119 0.000 1.365 242 I CB -0.340 37.535 38.000 -0.209 0.000 1.064 242 I HN 0.067 nan 8.210 nan 0.000 0.410 243 F N 1.389 121.194 119.950 -0.240 0.000 2.120 243 F HA -0.284 4.242 4.527 -0.001 0.000 0.300 243 F C 2.598 178.364 175.800 -0.056 0.000 1.095 243 F CA 1.764 59.570 58.000 -0.323 0.000 1.249 243 F CB -0.529 37.866 39.000 -1.008 0.000 0.995 243 F HN -0.032 nan 8.300 nan 0.000 0.480 244 K N 0.718 121.154 120.400 0.059 0.000 2.097 244 K HA -0.246 4.074 4.320 -0.001 0.000 0.206 244 K C 2.206 178.796 176.600 -0.018 0.000 1.049 244 K CA 1.512 57.812 56.287 0.022 0.000 0.933 244 K CB -0.181 32.317 32.500 -0.002 0.000 0.717 244 K HN 0.176 nan 8.250 nan 0.000 0.442 245 K N -0.355 120.003 120.400 -0.069 0.000 2.147 245 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 245 K C 1.125 177.524 176.600 -0.336 0.000 1.049 245 K CA 1.400 57.553 56.287 -0.224 0.000 0.936 245 K CB -0.038 32.266 32.500 -0.326 0.000 0.722 245 K HN 0.202 nan 8.250 nan 0.000 0.446 246 Y N -0.695 119.580 120.300 -0.041 0.000 2.466 246 Y HA 0.197 4.747 4.550 -0.001 0.000 0.272 246 Y C 1.291 177.100 175.900 -0.152 0.000 1.169 246 Y CA 0.454 58.527 58.100 -0.045 0.000 1.285 246 Y CB 0.973 39.465 38.460 0.053 0.000 1.078 246 Y HN 0.315 nan 8.280 nan 0.000 0.523 247 G N -1.536 107.245 108.800 -0.032 0.000 2.159 247 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.227 247 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.227 247 G C -0.356 174.413 174.900 -0.218 0.000 0.986 247 G CA -0.580 44.433 45.100 -0.145 0.000 0.651 247 G HN 0.294 nan 8.290 nan 0.000 0.523 248 W N 1.298 122.557 121.300 -0.068 0.000 2.345 248 W HA 0.754 5.414 4.660 -0.001 0.000 0.308 248 W C 0.989 177.359 176.519 -0.249 0.000 1.273 248 W CA -0.566 56.685 57.345 -0.156 0.000 1.243 248 W CB 0.540 29.875 29.460 -0.208 0.000 1.260 248 W HN 0.128 nan 8.180 nan 0.000 0.509 249 R N 1.495 121.857 120.500 -0.230 0.000 2.902 249 R HA 0.401 4.740 4.340 -0.001 0.000 0.258 249 R C 0.587 176.514 176.300 -0.623 0.000 1.071 249 R CA -0.839 54.986 56.100 -0.458 0.000 1.024 249 R CB 1.843 31.761 30.300 -0.638 0.000 1.184 249 R HN 0.471 nan 8.270 nan 0.000 0.492 250 E N -0.469 119.458 120.200 -0.456 0.000 2.414 250 E HA 0.143 4.493 4.350 -0.001 0.000 0.208 250 E C -0.115 176.238 176.600 -0.412 0.000 0.820 250 E CA 0.168 56.276 56.400 -0.487 0.000 1.143 250 E CB 0.756 30.048 29.700 -0.680 0.000 1.150 250 E HN 0.432 nan 8.360 nan 0.000 0.540 251 H N 0.000 119.151 119.070 0.135 0.000 2.539 251 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 251 H CA 0.000 56.158 56.048 0.183 0.000 1.023 251 H CB 0.000 29.810 29.762 0.081 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496