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 3dvx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GYALTEGEDY LVLDKPIPQE QSGKIEVLEF FGYFCVHCHH FDPLLLKLGK DATA SEQUENCE ALPSDAYLRT EHVVWQPEXL GLARXAAAVN LSGLKYQANP AVFKAVYEQK DATA SEQUENCE IRLENRSVAG KWALSQKGFD GKKLXRAYDS PEAAAAALKX QKLTEQYRID DATA SEQUENCE STPTVIVGGK YRVIFNNGFD GGVHTIKELV AKVREERKRQ T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.991 174.900 0.152 0.000 0.946 0 G CA 0.000 45.153 45.100 0.088 0.000 0.502 1 Y N 1.690 121.995 120.300 0.009 0.000 2.529 1 Y HA 0.614 5.165 4.550 0.001 0.000 0.319 1 Y C 0.566 176.470 175.900 0.007 0.000 1.063 1 Y CA -0.215 57.892 58.100 0.012 0.000 1.178 1 Y CB 0.436 38.915 38.460 0.031 0.000 1.123 1 Y HN 0.833 nan 8.280 nan 0.000 0.625 2 A N 2.537 125.340 122.820 -0.029 0.000 2.531 2 A HA 0.273 4.591 4.320 -0.003 0.000 0.236 2 A C -0.431 177.141 177.584 -0.020 0.000 1.062 2 A CA 0.158 52.186 52.037 -0.016 0.000 0.760 2 A CB 0.288 nan 19.000 nan 0.000 0.995 2 A HN 0.676 nan 8.150 nan 0.000 0.501 3 L N 3.389 124.634 121.223 0.035 0.000 2.287 3 L HA 0.255 4.593 4.340 -0.003 0.000 0.280 3 L C 0.117 177.074 176.870 0.145 0.000 1.055 3 L CA -0.352 54.541 54.840 0.089 0.000 0.863 3 L CB 0.731 42.803 42.059 0.020 0.000 1.245 3 L HN 0.878 nan 8.230 nan 0.000 0.432 4 T N -0.738 113.860 114.554 0.074 0.000 2.767 4 T HA 0.270 4.618 4.350 -0.003 0.000 0.288 4 T C 0.049 174.662 174.700 -0.146 0.000 0.963 4 T CA -0.751 61.347 62.100 -0.003 0.000 1.019 4 T CB 2.001 70.834 68.868 -0.059 0.000 0.923 4 T HN 0.431 nan 8.240 nan 0.000 0.468 5 E N 1.492 121.501 120.200 -0.318 0.000 2.425 5 E HA 0.319 4.667 4.350 -0.003 0.000 0.258 5 E C 1.400 177.744 176.600 -0.427 0.000 1.151 5 E CA 0.711 56.647 56.400 -0.774 0.000 0.958 5 E CB -0.020 29.370 29.700 -0.518 0.000 0.968 5 E HN 1.071 nan 8.360 nan 0.000 0.451 6 G N 1.993 110.544 108.800 -0.415 0.000 2.180 6 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.263 6 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.263 6 G C 0.608 175.404 174.900 -0.172 0.000 0.989 6 G CA 1.142 46.109 45.100 -0.221 0.000 0.692 6 G HN 0.689 nan 8.290 nan 0.000 0.526 7 E N -1.772 118.309 120.200 -0.198 0.000 3.701 7 E HA 0.069 4.417 4.350 -0.003 0.000 0.206 7 E C 1.274 177.818 176.600 -0.093 0.000 1.229 7 E CA 0.217 56.542 56.400 -0.125 0.000 1.573 7 E CB 0.208 29.840 29.700 -0.114 0.000 1.449 7 E HN 0.161 nan 8.360 nan 0.000 0.618 8 D N -0.418 119.946 120.400 -0.060 0.000 2.277 8 D HA 0.049 4.687 4.640 -0.003 0.000 0.209 8 D C 0.215 176.572 176.300 0.095 0.000 0.970 8 D CA 0.836 54.866 54.000 0.049 0.000 0.874 8 D CB 0.540 41.444 40.800 0.173 0.000 0.982 8 D HN 0.200 nan 8.370 nan 0.000 0.504 9 Y N -1.306 118.944 120.300 -0.083 0.000 2.670 9 Y HA 0.612 5.155 4.550 -0.012 0.000 0.334 9 Y C -1.917 173.979 175.900 -0.007 0.000 1.185 9 Y CA -1.496 56.568 58.100 -0.060 0.000 1.053 9 Y CB 0.860 39.280 38.460 -0.066 0.000 1.298 9 Y HN -0.326 nan 8.280 nan 0.000 0.459 10 L N 2.261 123.553 121.223 0.114 0.000 2.386 10 L HA 0.663 5.001 4.340 -0.003 0.000 0.271 10 L C -0.998 176.029 176.870 0.262 0.000 0.993 10 L CA -1.483 53.389 54.840 0.053 0.000 0.819 10 L CB 2.281 44.359 42.059 0.032 0.000 1.294 10 L HN 0.563 nan 8.230 nan 0.000 0.414 11 V N 3.872 123.925 119.914 0.232 0.000 2.439 11 V HA 0.113 4.231 4.120 -0.003 0.000 0.271 11 V C 0.473 176.632 176.094 0.109 0.000 1.040 11 V CA -0.434 62.013 62.300 0.244 0.000 1.002 11 V CB 0.645 32.597 31.823 0.215 0.000 1.000 11 V HN 0.434 nan 8.190 nan 0.000 0.477 12 L N 5.185 126.451 121.223 0.071 0.000 2.514 12 L HA 0.046 4.384 4.340 -0.003 0.000 0.280 12 L C 1.528 178.426 176.870 0.046 0.000 1.223 12 L CA 0.320 55.194 54.840 0.057 0.000 0.864 12 L CB 0.133 42.217 42.059 0.041 0.000 1.118 12 L HN 0.817 nan 8.230 nan 0.000 0.494 13 D N 1.237 121.670 120.400 0.056 0.000 2.137 13 D HA -0.230 4.409 4.640 -0.003 0.000 0.189 13 D C 0.715 177.051 176.300 0.060 0.000 0.998 13 D CA 1.622 55.653 54.000 0.052 0.000 0.839 13 D CB -0.127 40.705 40.800 0.054 0.000 0.962 13 D HN 0.469 nan 8.370 nan 0.000 0.446 14 K N 0.336 120.794 120.400 0.097 0.000 2.646 14 K HA 0.360 4.679 4.320 -0.003 0.000 0.210 14 K C -2.928 173.791 176.600 0.198 0.000 1.020 14 K CA -2.002 54.371 56.287 0.144 0.000 1.040 14 K CB 1.685 34.278 32.500 0.155 0.000 1.253 14 K HN -0.171 nan 8.250 nan 0.000 0.532 15 P HA -0.075 nan 4.420 nan 0.000 0.266 15 P C -0.796 176.458 177.300 -0.076 0.000 1.186 15 P CA 0.069 63.166 63.100 -0.005 0.000 0.767 15 P CB 0.372 32.058 31.700 -0.023 0.000 0.820 16 I N 4.530 124.940 120.570 -0.266 0.000 2.304 16 I HA 0.268 4.436 4.170 -0.003 0.000 0.291 16 I C -1.962 174.050 176.117 -0.175 0.000 1.018 16 I CA -2.378 58.632 61.300 -0.484 0.000 1.260 16 I CB 0.193 37.850 38.000 -0.572 0.000 1.390 16 I HN 0.192 nan 8.210 nan 0.000 0.475 17 P HA 0.055 nan 4.420 nan 0.000 0.263 17 P C -0.589 176.708 177.300 -0.005 0.000 1.195 17 P CA -0.180 62.919 63.100 -0.002 0.000 0.762 17 P CB 0.319 32.049 31.700 0.050 0.000 0.799 18 Q N 1.775 121.582 119.800 0.012 0.000 2.421 18 Q HA -0.010 4.328 4.340 -0.003 0.000 0.255 18 Q C 1.341 177.390 176.000 0.082 0.000 1.013 18 Q CA 0.034 55.871 55.803 0.056 0.000 0.895 18 Q CB 0.577 29.374 28.738 0.098 0.000 1.271 18 Q HN 0.549 nan 8.270 nan 0.000 0.460 19 E N 1.077 121.353 120.200 0.126 0.000 2.494 19 E HA -0.071 4.277 4.350 -0.003 0.000 0.193 19 E C -0.529 176.093 176.600 0.037 0.000 1.074 19 E CA 0.399 56.846 56.400 0.079 0.000 0.867 19 E CB 0.345 30.088 29.700 0.072 0.000 0.924 19 E HN 0.444 nan 8.360 nan 0.000 0.502 20 Q N 0.605 120.449 119.800 0.074 0.000 2.280 20 Q HA 0.412 4.751 4.340 -0.003 0.000 0.259 20 Q C -0.902 175.123 176.000 0.042 0.000 0.964 20 Q CA -0.202 55.592 55.803 -0.016 0.000 0.844 20 Q CB 2.152 30.758 28.738 -0.219 0.000 1.334 20 Q HN 0.273 nan 8.270 nan 0.000 0.423 21 S N 0.244 115.953 115.700 0.016 0.000 2.600 21 S HA 0.591 5.060 4.470 -0.003 0.000 0.265 21 S C 1.220 175.830 174.600 0.016 0.000 1.325 21 S CA 0.605 58.819 58.200 0.023 0.000 1.002 21 S CB 0.118 63.325 63.200 0.012 0.000 0.921 21 S HN 1.077 nan 8.310 nan 0.000 0.554 22 G N 0.228 109.043 108.800 0.025 0.000 2.304 22 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.252 22 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.252 22 G C 0.149 175.072 174.900 0.038 0.000 1.014 22 G CA 0.837 45.949 45.100 0.019 0.000 0.619 22 G HN 0.879 nan 8.290 nan 0.000 0.525 23 K N -0.269 120.177 120.400 0.076 0.000 2.426 23 K HA 0.675 4.993 4.320 -0.003 0.000 0.251 23 K C -0.320 176.424 176.600 0.239 0.000 0.941 23 K CA -1.090 55.286 56.287 0.149 0.000 0.808 23 K CB 2.279 34.869 32.500 0.151 0.000 1.265 23 K HN 0.135 nan 8.250 nan 0.000 0.432 24 I N 2.179 122.845 120.570 0.161 0.000 2.436 24 I HA 0.009 4.177 4.170 -0.003 0.000 0.289 24 I C 0.429 176.494 176.117 -0.087 0.000 1.083 24 I CA 0.102 61.438 61.300 0.059 0.000 1.372 24 I CB 0.366 38.378 38.000 0.020 0.000 1.408 24 I HN 0.560 nan 8.210 nan 0.000 0.516 25 E N 6.423 126.483 120.200 -0.233 0.000 2.229 25 E HA 0.315 4.663 4.350 -0.003 0.000 0.283 25 E C -1.204 175.144 176.600 -0.420 0.000 1.030 25 E CA -0.619 55.357 56.400 -0.708 0.000 0.836 25 E CB 1.146 30.563 29.700 -0.472 0.000 1.068 25 E HN 0.367 nan 8.360 nan 0.000 0.401 26 V N 6.369 126.014 119.914 -0.448 0.000 2.350 26 V HA 0.228 4.347 4.120 -0.003 0.000 0.276 26 V C -0.371 175.592 176.094 -0.219 0.000 1.028 26 V CA -0.712 61.452 62.300 -0.226 0.000 0.860 26 V CB 0.894 32.630 31.823 -0.144 0.000 0.990 26 V HN 0.567 nan 8.190 nan 0.000 0.453 27 L N 4.922 126.056 121.223 -0.149 0.000 2.322 27 L HA 0.657 4.995 4.340 -0.003 0.000 0.281 27 L C -0.377 176.430 176.870 -0.104 0.000 1.014 27 L CA 0.116 54.849 54.840 -0.178 0.000 0.815 27 L CB 1.517 43.454 42.059 -0.204 0.000 1.247 27 L HN 0.730 nan 8.230 nan 0.000 0.421 28 E N 4.418 124.534 120.200 -0.140 0.000 2.216 28 E HA 0.294 4.642 4.350 -0.003 0.000 0.260 28 E C -1.604 174.955 176.600 -0.069 0.000 0.880 28 E CA -0.576 55.826 56.400 0.004 0.000 0.765 28 E CB 0.937 30.695 29.700 0.096 0.000 1.174 28 E HN 0.534 nan 8.360 nan 0.000 0.417 29 F N 4.587 124.630 119.950 0.155 0.000 2.375 29 F HA 0.446 4.971 4.527 -0.004 0.000 0.333 29 F C 0.348 176.230 175.800 0.137 0.000 1.104 29 F CA -0.178 57.869 58.000 0.079 0.000 1.149 29 F CB 0.627 39.629 39.000 0.003 0.000 1.190 29 F HN 0.377 nan 8.300 nan 0.000 0.533 30 F N -0.623 119.262 119.950 -0.108 0.000 2.773 30 F HA 0.857 5.382 4.527 -0.003 0.000 0.314 30 F C -0.864 174.481 175.800 -0.758 0.000 1.160 30 F CA -1.357 56.480 58.000 -0.270 0.000 0.920 30 F CB 1.239 40.140 39.000 -0.165 0.000 1.323 30 F HN 0.638 nan 8.300 nan 0.000 0.457 31 G N -0.145 108.153 108.800 -0.836 0.000 2.612 31 G HA2 0.466 4.425 3.960 -0.003 0.000 0.298 31 G HA3 0.466 4.425 3.960 -0.003 0.000 0.298 31 G C -1.524 172.890 174.900 -0.810 0.000 1.336 31 G CA -0.715 43.372 45.100 -1.688 0.000 0.953 31 G HN 0.696 nan 8.290 nan 0.000 0.482 32 Y N 0.791 120.711 120.300 -0.634 0.000 2.571 32 Y HA 0.052 4.600 4.550 -0.003 0.000 0.294 32 Y C 2.053 177.938 175.900 -0.025 0.000 1.141 32 Y CA 0.237 58.144 58.100 -0.322 0.000 1.308 32 Y CB -0.228 38.066 38.460 -0.277 0.000 1.002 32 Y HN 0.599 nan 8.280 nan 0.000 0.551 33 F N -3.231 116.906 119.950 0.311 0.000 2.693 33 F HA 0.316 4.841 4.527 -0.003 0.000 0.303 33 F C 0.377 176.387 175.800 0.350 0.000 1.097 33 F CA -1.825 56.377 58.000 0.337 0.000 1.330 33 F CB -1.061 38.081 39.000 0.236 0.000 1.067 33 F HN -0.071 nan 8.300 nan 0.000 0.565 34 C N 1.339 120.821 119.300 0.302 0.000 2.239 34 C HA 0.495 4.953 4.460 -0.003 0.000 0.323 34 C C 1.883 176.753 174.990 -0.200 0.000 1.205 34 C CA -0.672 58.453 59.018 0.178 0.000 1.584 34 C CB -0.116 27.715 27.740 0.151 0.000 2.201 34 C HN 0.471 nan 8.230 nan 0.000 0.475 35 V N 6.127 125.728 119.914 -0.521 0.000 2.469 35 V HA -0.158 3.960 4.120 -0.003 0.000 0.251 35 V C 2.115 177.781 176.094 -0.713 0.000 1.064 35 V CA 2.125 63.835 62.300 -0.983 0.000 1.066 35 V CB -0.678 30.660 31.823 -0.808 0.000 0.667 35 V HN 0.933 nan 8.190 nan 0.000 0.461 36 H N -2.000 116.879 119.070 -0.318 0.000 2.436 36 H HA -0.040 4.515 4.556 -0.002 0.000 0.294 36 H C 2.411 177.440 175.328 -0.499 0.000 1.048 36 H CA 1.586 57.364 56.048 -0.451 0.000 1.353 36 H CB -0.517 28.847 29.762 -0.663 0.000 1.414 36 H HN 0.492 nan 8.280 nan 0.000 0.536 37 C N 0.207 119.386 119.300 -0.202 0.000 2.453 37 C HA -0.124 4.335 4.460 -0.003 0.000 0.277 37 C C 2.704 177.457 174.990 -0.394 0.000 1.262 37 C CA 0.778 59.728 59.018 -0.113 0.000 1.718 37 C CB -0.979 26.864 27.740 0.171 0.000 2.031 37 C HN 0.671 nan 8.230 nan 0.000 0.480 38 H N -0.136 118.523 119.070 -0.685 0.000 2.321 38 H HA -0.242 4.312 4.556 -0.003 0.000 0.295 38 H C 2.041 176.976 175.328 -0.655 0.000 1.102 38 H CA 2.319 57.742 56.048 -1.042 0.000 1.266 38 H CB -0.320 29.010 29.762 -0.720 0.000 1.363 38 H HN 0.679 nan 8.280 nan 0.000 0.492 39 H N -1.744 117.047 119.070 -0.465 0.000 2.395 39 H HA -0.089 4.466 4.556 -0.003 0.000 0.299 39 H C 1.819 177.010 175.328 -0.228 0.000 1.070 39 H CA 0.833 56.652 56.048 -0.381 0.000 1.356 39 H CB 0.028 29.657 29.762 -0.221 0.000 1.401 39 H HN 0.300 nan 8.280 nan 0.000 0.524 40 F N 1.509 121.303 119.950 -0.259 0.000 2.558 40 F HA -0.036 4.489 4.527 -0.004 0.000 0.298 40 F C 1.761 177.432 175.800 -0.215 0.000 1.119 40 F CA 0.804 58.672 58.000 -0.220 0.000 1.451 40 F CB -0.031 38.770 39.000 -0.331 0.000 1.091 40 F HN 0.043 nan 8.300 nan 0.000 0.563 41 D N 0.613 120.762 120.400 -0.419 0.000 2.084 41 D HA -0.141 4.498 4.640 -0.003 0.000 0.194 41 D C -0.487 175.598 176.300 -0.357 0.000 0.990 41 D CA 1.465 55.186 54.000 -0.464 0.000 0.826 41 D CB -1.153 39.303 40.800 -0.573 0.000 0.971 41 D HN 0.133 nan 8.370 nan 0.000 0.453 42 P HA -0.153 nan 4.420 nan 0.000 0.216 42 P C 1.397 178.577 177.300 -0.201 0.000 1.157 42 P CA 0.924 63.916 63.100 -0.180 0.000 0.880 42 P CB -0.022 31.594 31.700 -0.140 0.000 0.791 43 L N -1.887 119.178 121.223 -0.262 0.000 2.141 43 L HA -0.098 4.241 4.340 -0.003 0.000 0.209 43 L C 2.298 178.965 176.870 -0.339 0.000 1.094 43 L CA 1.439 56.134 54.840 -0.242 0.000 0.763 43 L CB -1.984 39.972 42.059 -0.171 0.000 0.908 43 L HN 0.006 nan 8.230 nan 0.000 0.437 44 L N -1.170 119.712 121.223 -0.569 0.000 2.095 44 L HA -0.065 4.273 4.340 -0.003 0.000 0.204 44 L C 2.266 178.998 176.870 -0.229 0.000 1.080 44 L CA 1.440 55.971 54.840 -0.516 0.000 0.759 44 L CB -0.407 41.208 42.059 -0.741 0.000 0.914 44 L HN 0.125 nan 8.230 nan 0.000 0.439 45 L N -0.374 120.750 121.223 -0.165 0.000 2.083 45 L HA -0.235 4.103 4.340 -0.003 0.000 0.209 45 L C 2.607 179.465 176.870 -0.020 0.000 1.083 45 L CA 1.657 56.509 54.840 0.019 0.000 0.752 45 L CB -0.643 41.474 42.059 0.096 0.000 0.899 45 L HN 0.311 nan 8.230 nan 0.000 0.433 46 K N 0.720 121.063 120.400 -0.095 0.000 2.009 46 K HA -0.249 4.069 4.320 -0.003 0.000 0.210 46 K C 2.201 178.746 176.600 -0.092 0.000 1.049 46 K CA 1.632 57.856 56.287 -0.106 0.000 0.929 46 K CB -0.225 32.218 32.500 -0.096 0.000 0.714 46 K HN 0.111 nan 8.250 nan 0.000 0.440 47 L N 0.796 121.962 121.223 -0.094 0.000 2.013 47 L HA -0.110 4.229 4.340 -0.003 0.000 0.212 47 L C 2.146 178.983 176.870 -0.055 0.000 1.073 47 L CA 2.464 57.252 54.840 -0.087 0.000 0.753 47 L CB -1.029 40.973 42.059 -0.095 0.000 0.890 47 L HN 0.324 nan 8.230 nan 0.000 0.432 48 G N -0.630 108.155 108.800 -0.025 0.000 2.491 48 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.218 48 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.218 48 G C 1.670 176.604 174.900 0.057 0.000 1.180 48 G CA 1.075 46.200 45.100 0.042 0.000 0.774 48 G HN 0.434 nan 8.290 nan 0.000 0.562 49 K N 0.436 120.836 120.400 -0.001 0.000 2.280 49 K HA 0.105 4.424 4.320 -0.003 0.000 0.202 49 K C 2.423 178.986 176.600 -0.062 0.000 1.047 49 K CA 0.926 57.158 56.287 -0.092 0.000 0.942 49 K CB -0.073 32.239 32.500 -0.313 0.000 0.739 49 K HN 0.308 nan 8.250 nan 0.000 0.457 50 A N 0.199 122.987 122.820 -0.054 0.000 2.308 50 A HA 0.118 4.437 4.320 -0.003 0.000 0.217 50 A C 0.194 177.759 177.584 -0.032 0.000 1.216 50 A CA -0.263 51.745 52.037 -0.048 0.000 0.864 50 A CB 0.110 19.076 19.000 -0.058 0.000 0.902 50 A HN 0.073 nan 8.150 nan 0.000 0.499 51 L N 1.529 122.742 121.223 -0.016 0.000 2.456 51 L HA 0.295 4.633 4.340 -0.003 0.000 0.272 51 L C -1.844 175.031 176.870 0.007 0.000 1.189 51 L CA -1.423 53.413 54.840 -0.007 0.000 0.846 51 L CB 0.130 42.196 42.059 0.012 0.000 1.111 51 L HN 0.125 nan 8.230 nan 0.000 0.475 52 P HA 0.107 nan 4.420 nan 0.000 0.275 52 P C 0.359 177.676 177.300 0.028 0.000 1.270 52 P CA -0.264 62.843 63.100 0.011 0.000 0.791 52 P CB 0.303 32.007 31.700 0.006 0.000 1.089 53 S N -0.896 114.819 115.700 0.024 0.000 2.515 53 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 53 S C 0.994 175.617 174.600 0.038 0.000 0.987 53 S CA 0.985 59.203 58.200 0.029 0.000 0.936 53 S CB -1.061 62.148 63.200 0.015 0.000 0.766 53 S HN 0.539 nan 8.310 nan 0.000 0.528 54 D N 1.197 121.622 120.400 0.043 0.000 2.350 54 D HA 0.400 5.038 4.640 -0.003 0.000 0.213 54 D C 0.504 176.863 176.300 0.099 0.000 1.031 54 D CA 0.334 54.366 54.000 0.054 0.000 0.861 54 D CB 0.028 40.849 40.800 0.036 0.000 0.926 54 D HN 0.517 nan 8.370 nan 0.000 0.520 55 A N -0.263 122.623 122.820 0.111 0.000 2.430 55 A HA 0.743 5.061 4.320 -0.003 0.000 0.300 55 A C -1.348 176.376 177.584 0.233 0.000 1.124 55 A CA -1.036 51.088 52.037 0.145 0.000 0.766 55 A CB 1.312 20.335 19.000 0.038 0.000 1.328 55 A HN 0.331 nan 8.150 nan 0.000 0.424 56 Y N -1.216 119.078 120.300 -0.010 0.000 2.638 56 Y HA 0.743 5.292 4.550 -0.002 0.000 0.335 56 Y C -1.392 174.499 175.900 -0.016 0.000 1.155 56 Y CA -1.454 56.640 58.100 -0.009 0.000 1.046 56 Y CB 1.087 39.539 38.460 -0.013 0.000 1.303 56 Y HN 0.675 nan 8.280 nan 0.000 0.460 57 L N 3.415 124.645 121.223 0.011 0.000 2.307 57 L HA 0.655 4.993 4.340 -0.003 0.000 0.282 57 L C -0.554 176.289 176.870 -0.045 0.000 1.051 57 L CA -0.664 54.124 54.840 -0.085 0.000 0.804 57 L CB 1.386 43.427 42.059 -0.031 0.000 1.197 57 L HN 0.887 nan 8.230 nan 0.000 0.431 58 R N 2.533 122.957 120.500 -0.127 0.000 2.621 58 R HA 0.713 5.052 4.340 -0.003 0.000 0.284 58 R C -1.594 174.638 176.300 -0.113 0.000 0.998 58 R CA -0.228 55.829 56.100 -0.072 0.000 0.895 58 R CB 1.672 31.932 30.300 -0.066 0.000 1.195 58 R HN 0.824 nan 8.270 nan 0.000 0.450 59 T N 0.402 114.912 114.554 -0.074 0.000 2.861 59 T HA 0.530 4.879 4.350 -0.003 0.000 0.287 59 T C -0.807 173.919 174.700 0.043 0.000 1.003 59 T CA -0.929 61.156 62.100 -0.024 0.000 0.977 59 T CB 2.105 70.941 68.868 -0.052 0.000 0.996 59 T HN 0.460 nan 8.240 nan 0.000 0.448 60 E N 1.388 121.569 120.200 -0.033 0.000 2.288 60 E HA 0.283 4.631 4.350 -0.003 0.000 0.268 60 E C -1.206 175.239 176.600 -0.258 0.000 0.885 60 E CA -0.765 55.559 56.400 -0.126 0.000 0.767 60 E CB 1.881 31.389 29.700 -0.319 0.000 1.220 60 E HN 0.760 nan 8.360 nan 0.000 0.427 61 H N 2.333 121.088 119.070 -0.523 0.000 2.581 61 H HA 0.222 4.777 4.556 -0.002 0.000 0.308 61 H C -0.134 174.853 175.328 -0.568 0.000 1.040 61 H CA -0.596 54.863 56.048 -0.982 0.000 1.231 61 H CB 0.596 29.716 29.762 -1.070 0.000 1.396 61 H HN 0.349 nan 8.280 nan 0.000 0.467 62 V N 3.808 123.400 119.914 -0.537 0.000 2.814 62 V HA 0.124 4.242 4.120 -0.003 0.000 0.307 62 V C -0.149 175.728 176.094 -0.362 0.000 1.089 62 V CA -0.300 61.684 62.300 -0.526 0.000 1.212 62 V CB 0.344 31.511 31.823 -1.093 0.000 0.912 62 V HN 0.393 nan 8.190 nan 0.000 0.497 63 V N 5.993 125.714 119.914 -0.322 0.000 2.376 63 V HA 0.345 4.463 4.120 -0.003 0.000 0.287 63 V C -0.067 175.982 176.094 -0.075 0.000 1.015 63 V CA -0.309 61.909 62.300 -0.137 0.000 0.834 63 V CB 1.200 32.990 31.823 -0.055 0.000 1.001 63 V HN 1.072 nan 8.190 nan 0.000 0.428 64 W N 2.958 124.308 121.300 0.083 0.000 2.975 64 W HA 0.271 4.929 4.660 -0.004 0.000 0.316 64 W C 0.664 177.192 176.519 0.015 0.000 1.131 64 W CA -0.119 57.250 57.345 0.040 0.000 1.624 64 W CB 0.585 30.069 29.460 0.040 0.000 1.038 64 W HN 0.713 nan 8.180 nan 0.000 0.571 65 Q N -0.982 118.949 119.800 0.218 0.000 2.406 65 Q HA 0.304 4.642 4.340 -0.003 0.000 0.244 65 Q C -2.133 173.912 176.000 0.075 0.000 0.884 65 Q CA -1.532 54.344 55.803 0.121 0.000 0.813 65 Q CB 1.657 30.452 28.738 0.094 0.000 1.368 65 Q HN -0.320 nan 8.270 nan 0.000 0.439 66 P HA -0.322 nan 4.420 nan 0.000 0.233 66 P C -0.191 177.122 177.300 0.023 0.000 1.141 66 P CA 1.850 64.967 63.100 0.029 0.000 0.951 66 P CB 0.172 31.886 31.700 0.024 0.000 0.778 70 G N 1.046 109.798 108.800 -0.080 0.000 2.442 70 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.219 70 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.219 70 G C 1.303 176.137 174.900 -0.110 0.000 1.141 70 G CA 1.015 46.070 45.100 -0.074 0.000 0.763 70 G HN 0.252 nan 8.290 nan 0.000 0.554 71 L N 0.498 121.630 121.223 -0.151 0.000 2.046 71 L HA -0.063 4.276 4.340 -0.003 0.000 0.208 71 L C 3.379 179.862 176.870 -0.644 0.000 1.077 71 L CA 1.005 55.683 54.840 -0.270 0.000 0.747 71 L CB -0.433 41.480 42.059 -0.244 0.000 0.896 71 L HN 0.324 nan 8.230 nan 0.000 0.432 72 A N -0.148 122.263 122.820 -0.682 0.000 2.019 72 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 72 A C 1.734 179.127 177.584 -0.319 0.000 1.164 72 A CA 0.725 52.419 52.037 -0.571 0.000 0.644 72 A CB -0.407 18.402 19.000 -0.318 0.000 0.805 72 A HN 0.367 nan 8.150 nan 0.000 0.449 76 A N 0.775 123.584 122.820 -0.018 0.000 1.877 76 A HA 0.269 4.588 4.320 -0.003 0.000 0.216 76 A C 2.420 179.999 177.584 -0.007 0.000 1.186 76 A CA 2.574 54.591 52.037 -0.033 0.000 0.620 76 A CB -1.102 17.846 19.000 -0.088 0.000 0.822 76 A HN 1.665 nan 8.150 nan 0.000 0.443 77 A N -0.370 122.452 122.820 0.003 0.000 1.849 77 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 77 A C 2.208 179.835 177.584 0.072 0.000 1.202 77 A CA 2.150 54.230 52.037 0.071 0.000 0.629 77 A CB -1.352 17.763 19.000 0.191 0.000 0.834 77 A HN 0.541 nan 8.150 nan 0.000 0.447 78 V N 1.496 121.459 119.914 0.083 0.000 2.277 78 V HA -0.376 3.743 4.120 -0.003 0.000 0.253 78 V C 2.500 178.593 176.094 -0.003 0.000 1.067 78 V CA 2.597 64.919 62.300 0.036 0.000 1.047 78 V CB -1.093 30.768 31.823 0.063 0.000 0.649 78 V HN 0.878 nan 8.190 nan 0.000 0.447 79 N N -0.584 118.120 118.700 0.006 0.000 2.220 79 N HA -0.107 4.632 4.740 -0.003 0.000 0.182 79 N C 1.924 177.423 175.510 -0.019 0.000 1.023 79 N CA 0.699 53.735 53.050 -0.023 0.000 0.856 79 N CB -0.067 38.414 38.487 -0.011 0.000 0.997 79 N HN 0.287 nan 8.380 nan 0.000 0.429 80 L N 2.023 123.244 121.223 -0.004 0.000 2.137 80 L HA -0.141 4.197 4.340 -0.003 0.000 0.213 80 L C 2.566 179.439 176.870 0.006 0.000 1.085 80 L CA 1.726 56.566 54.840 -0.000 0.000 0.760 80 L CB -1.337 40.725 42.059 0.004 0.000 0.893 80 L HN 0.422 nan 8.230 nan 0.000 0.434 81 S N -1.536 114.173 115.700 0.015 0.000 2.562 81 S HA 0.180 4.648 4.470 -0.003 0.000 0.221 81 S C 1.548 176.154 174.600 0.009 0.000 0.975 81 S CA 0.400 58.616 58.200 0.026 0.000 0.918 81 S CB -0.200 63.031 63.200 0.051 0.000 0.772 81 S HN 0.572 nan 8.310 nan 0.000 0.531 82 G N 1.070 109.860 108.800 -0.017 0.000 2.160 82 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.251 82 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.251 82 G C 0.250 175.120 174.900 -0.050 0.000 1.008 82 G CA 0.498 45.577 45.100 -0.035 0.000 0.724 82 G HN 0.575 nan 8.290 nan 0.000 0.514 83 L N -0.698 120.486 121.223 -0.066 0.000 2.872 83 L HA 0.291 4.629 4.340 -0.003 0.000 0.245 83 L C 2.247 179.024 176.870 -0.156 0.000 1.211 83 L CA 0.146 54.932 54.840 -0.091 0.000 1.013 83 L CB 0.196 42.195 42.059 -0.100 0.000 1.326 83 L HN 0.256 nan 8.230 nan 0.000 0.525 84 K N 0.330 120.605 120.400 -0.208 0.000 1.991 84 K HA -0.216 4.102 4.320 -0.003 0.000 0.212 84 K C 1.823 178.318 176.600 -0.175 0.000 1.049 84 K CA 1.973 58.112 56.287 -0.248 0.000 0.932 84 K CB -0.064 32.198 32.500 -0.397 0.000 0.717 84 K HN 0.143 nan 8.250 nan 0.000 0.441 85 Y N 0.893 121.165 120.300 -0.046 0.000 2.315 85 Y HA -0.187 4.361 4.550 -0.003 0.000 0.288 85 Y C 2.336 178.211 175.900 -0.042 0.000 1.154 85 Y CA 1.049 59.126 58.100 -0.039 0.000 1.229 85 Y CB -0.400 38.044 38.460 -0.027 0.000 0.980 85 Y HN 0.240 nan 8.280 nan 0.000 0.540 86 Q N -0.898 118.932 119.800 0.051 0.000 2.134 86 Q HA 0.113 4.451 4.340 -0.003 0.000 0.195 86 Q C 2.438 178.337 176.000 -0.169 0.000 0.958 86 Q CA 1.387 57.184 55.803 -0.010 0.000 0.840 86 Q CB -0.245 28.486 28.738 -0.011 0.000 0.918 86 Q HN 0.377 nan 8.270 nan 0.000 0.467 87 A N -0.197 122.386 122.820 -0.395 0.000 2.044 87 A HA -0.001 4.318 4.320 -0.003 0.000 0.213 87 A C 1.562 179.042 177.584 -0.174 0.000 1.169 87 A CA 0.539 52.170 52.037 -0.677 0.000 0.724 87 A CB -0.227 18.222 19.000 -0.917 0.000 0.840 87 A HN 0.228 nan 8.150 nan 0.000 0.463 88 N N 0.925 119.603 118.700 -0.038 0.000 2.011 88 N HA -0.132 4.607 4.740 -0.003 0.000 0.199 88 N C -0.934 174.753 175.510 0.294 0.000 1.047 88 N CA 2.242 55.381 53.050 0.150 0.000 0.863 88 N CB -1.326 37.281 38.487 0.200 0.000 1.056 88 N HN 0.252 nan 8.380 nan 0.000 0.427 89 P HA -0.180 nan 4.420 nan 0.000 0.215 89 P C 0.983 178.463 177.300 0.302 0.000 1.163 89 P CA 2.189 65.449 63.100 0.267 0.000 0.894 89 P CB -0.205 31.599 31.700 0.173 0.000 0.791 90 A N -0.810 122.179 122.820 0.282 0.000 1.883 90 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 90 A C 2.372 180.209 177.584 0.422 0.000 1.186 90 A CA 2.247 54.530 52.037 0.410 0.000 0.624 90 A CB -1.771 17.549 19.000 0.534 0.000 0.822 90 A HN 0.042 nan 8.150 nan 0.000 0.444 91 V N -1.272 118.770 119.914 0.214 0.000 2.255 91 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 91 V C 2.310 178.169 176.094 -0.392 0.000 1.051 91 V CA 2.221 64.352 62.300 -0.282 0.000 1.018 91 V CB -1.112 30.335 31.823 -0.626 0.000 0.641 91 V HN 0.527 nan 8.190 nan 0.000 0.445 92 F N 0.502 120.338 119.950 -0.191 0.000 2.120 92 F HA -0.225 4.301 4.527 -0.003 0.000 0.300 92 F C 2.482 178.173 175.800 -0.183 0.000 1.095 92 F CA 2.213 60.154 58.000 -0.098 0.000 1.249 92 F CB -0.461 38.586 39.000 0.080 0.000 0.995 92 F HN 0.033 nan 8.300 nan 0.000 0.480 93 K N 0.063 120.545 120.400 0.138 0.000 2.009 93 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 93 K C 2.313 178.942 176.600 0.049 0.000 1.049 93 K CA 1.338 57.688 56.287 0.106 0.000 0.929 93 K CB -0.454 32.181 32.500 0.224 0.000 0.714 93 K HN 0.222 nan 8.250 nan 0.000 0.440 94 A N 0.533 123.361 122.820 0.014 0.000 1.940 94 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 94 A C 2.234 179.707 177.584 -0.185 0.000 1.176 94 A CA 1.802 53.764 52.037 -0.126 0.000 0.631 94 A CB -0.549 18.118 19.000 -0.555 0.000 0.814 94 A HN 0.195 nan 8.150 nan 0.000 0.446 95 V N -2.209 117.592 119.914 -0.188 0.000 2.273 95 V HA -0.168 3.950 4.120 -0.003 0.000 0.242 95 V C 2.300 178.407 176.094 0.022 0.000 1.035 95 V CA 1.886 64.134 62.300 -0.085 0.000 1.013 95 V CB -0.892 30.905 31.823 -0.042 0.000 0.652 95 V HN 0.681 nan 8.190 nan 0.000 0.452 96 Y N 0.713 120.982 120.300 -0.053 0.000 2.269 96 Y HA -0.050 4.499 4.550 -0.002 0.000 0.294 96 Y C 2.499 178.371 175.900 -0.046 0.000 1.120 96 Y CA 1.851 59.928 58.100 -0.039 0.000 1.159 96 Y CB 0.160 38.545 38.460 -0.126 0.000 1.024 96 Y HN 0.294 nan 8.280 nan 0.000 0.532 97 E N -0.567 119.619 120.200 -0.024 0.000 2.122 97 E HA -0.127 4.222 4.350 -0.003 0.000 0.190 97 E C 1.654 178.220 176.600 -0.056 0.000 0.977 97 E CA 1.093 57.476 56.400 -0.030 0.000 0.820 97 E CB 0.094 29.852 29.700 0.098 0.000 0.770 97 E HN 0.582 nan 8.360 nan 0.000 0.462 98 Q N -0.038 119.742 119.800 -0.033 0.000 2.282 98 Q HA 0.097 4.435 4.340 -0.003 0.000 0.206 98 Q C -0.195 175.776 176.000 -0.049 0.000 0.878 98 Q CA -0.056 55.736 55.803 -0.018 0.000 0.944 98 Q CB 0.767 29.523 28.738 0.031 0.000 1.100 98 Q HN -0.020 nan 8.270 nan 0.000 0.509 99 K N 0.153 120.506 120.400 -0.079 0.000 3.048 99 K HA -0.209 4.109 4.320 -0.003 0.000 0.274 99 K C -0.142 176.419 176.600 -0.064 0.000 1.098 99 K CA 0.789 57.034 56.287 -0.070 0.000 0.807 99 K CB -2.323 30.138 32.500 -0.066 0.000 1.217 99 K HN 0.409 nan 8.250 nan 0.000 0.477 100 I N 1.838 122.350 120.570 -0.096 0.000 2.648 100 I HA -0.051 4.117 4.170 -0.003 0.000 0.284 100 I C 1.076 177.111 176.117 -0.137 0.000 1.153 100 I CA 0.187 61.413 61.300 -0.124 0.000 1.426 100 I CB 0.299 38.176 38.000 -0.206 0.000 1.381 100 I HN -0.059 nan 8.210 nan 0.000 0.571 101 R N 6.910 127.353 120.500 -0.094 0.000 2.870 101 R HA 0.251 4.590 4.340 -0.003 0.000 0.254 101 R C 0.545 176.796 176.300 -0.082 0.000 1.392 101 R CA -0.275 55.787 56.100 -0.063 0.000 1.322 101 R CB 0.109 30.393 30.300 -0.027 0.000 1.205 101 R HN 0.676 nan 8.270 nan 0.000 0.597 102 L N 1.899 123.039 121.223 -0.138 0.000 2.376 102 L HA -0.143 4.196 4.340 -0.003 0.000 0.219 102 L C 2.499 179.370 176.870 0.002 0.000 1.133 102 L CA 0.840 55.594 54.840 -0.142 0.000 0.816 102 L CB -0.268 41.617 42.059 -0.290 0.000 0.933 102 L HN 0.593 nan 8.230 nan 0.000 0.449 103 E N 0.299 120.509 120.200 0.016 0.000 2.204 103 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 103 E C 0.674 177.323 176.600 0.081 0.000 0.990 103 E CA 0.535 56.966 56.400 0.052 0.000 0.821 103 E CB -0.406 29.313 29.700 0.031 0.000 0.750 103 E HN 0.443 nan 8.360 nan 0.000 0.477 104 N N 1.206 119.934 118.700 0.046 0.000 2.520 104 N HA -0.013 4.725 4.740 -0.003 0.000 0.273 104 N C 0.772 176.308 175.510 0.044 0.000 1.155 104 N CA -0.106 52.970 53.050 0.043 0.000 0.967 104 N CB 1.282 39.776 38.487 0.013 0.000 1.092 104 N HN -0.038 nan 8.380 nan 0.000 0.457 105 R N 3.788 124.325 120.500 0.061 0.000 2.075 105 R HA 0.025 4.364 4.340 -0.003 0.000 0.226 105 R C 2.143 178.408 176.300 -0.059 0.000 1.114 105 R CA 2.215 58.324 56.100 0.015 0.000 0.972 105 R CB -1.178 29.189 30.300 0.112 0.000 0.869 105 R HN 0.744 nan 8.270 nan 0.000 0.437 106 S N 0.047 115.737 115.700 -0.017 0.000 2.359 106 S HA -0.109 4.360 4.470 -0.003 0.000 0.224 106 S C 2.121 176.708 174.600 -0.021 0.000 1.035 106 S CA 2.001 60.190 58.200 -0.018 0.000 1.018 106 S CB -0.668 62.530 63.200 -0.002 0.000 0.876 106 S HN 0.098 nan 8.310 nan 0.000 0.448 107 V N 1.415 121.320 119.914 -0.016 0.000 2.295 107 V HA -0.149 3.970 4.120 -0.003 0.000 0.246 107 V C 2.977 179.076 176.094 0.007 0.000 1.049 107 V CA 1.677 63.976 62.300 -0.002 0.000 1.024 107 V CB -1.149 30.664 31.823 -0.017 0.000 0.648 107 V HN 0.691 nan 8.190 nan 0.000 0.447 108 A N 0.584 123.365 122.820 -0.065 0.000 1.834 108 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 108 A C 2.505 180.080 177.584 -0.015 0.000 1.203 108 A CA 2.243 54.226 52.037 -0.090 0.000 0.621 108 A CB -1.659 17.125 19.000 -0.360 0.000 0.841 108 A HN 0.544 nan 8.150 nan 0.000 0.446 109 G N -0.617 108.095 108.800 -0.145 0.000 2.596 109 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.223 109 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.223 109 G C 1.695 176.589 174.900 -0.010 0.000 1.120 109 G CA 1.566 46.613 45.100 -0.089 0.000 0.752 109 G HN 0.555 nan 8.290 nan 0.000 0.596 110 K N -0.693 119.721 120.400 0.022 0.000 2.007 110 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 110 K C 2.182 178.822 176.600 0.067 0.000 1.047 110 K CA 1.187 57.494 56.287 0.033 0.000 0.937 110 K CB -0.354 32.170 32.500 0.040 0.000 0.718 110 K HN 0.458 nan 8.250 nan 0.000 0.438 111 W N 1.487 122.748 121.300 -0.065 0.000 2.317 111 W HA -0.284 4.375 4.660 -0.003 0.000 0.318 111 W C 1.991 178.473 176.519 -0.063 0.000 1.227 111 W CA 2.836 60.149 57.345 -0.053 0.000 1.269 111 W CB -0.492 28.944 29.460 -0.040 0.000 1.155 111 W HN 0.193 nan 8.180 nan 0.000 0.484 112 A N 0.215 123.137 122.820 0.171 0.000 1.908 112 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 112 A C 2.062 179.493 177.584 -0.256 0.000 1.181 112 A CA 2.052 54.069 52.037 -0.033 0.000 0.627 112 A CB -1.119 17.969 19.000 0.146 0.000 0.818 112 A HN 0.432 nan 8.150 nan 0.000 0.445 113 L N -0.885 120.242 121.223 -0.160 0.000 2.313 113 L HA -0.018 4.321 4.340 -0.003 0.000 0.214 113 L C 3.018 179.755 176.870 -0.220 0.000 1.119 113 L CA 0.832 55.569 54.840 -0.172 0.000 0.809 113 L CB -0.311 41.690 42.059 -0.097 0.000 0.933 113 L HN 0.506 nan 8.230 nan 0.000 0.449 114 S N -1.023 114.526 115.700 -0.251 0.000 2.489 114 S HA -0.021 4.447 4.470 -0.003 0.000 0.228 114 S C 1.349 175.720 174.600 -0.381 0.000 0.995 114 S CA 0.401 58.446 58.200 -0.258 0.000 0.934 114 S CB -0.011 63.067 63.200 -0.203 0.000 0.771 114 S HN 0.171 nan 8.310 nan 0.000 0.522 115 Q N 0.704 120.157 119.800 -0.578 0.000 2.722 115 Q HA 0.193 4.531 4.340 -0.003 0.000 0.214 115 Q C 0.914 176.603 176.000 -0.519 0.000 1.109 115 Q CA 0.445 55.823 55.803 -0.708 0.000 1.066 115 Q CB 0.445 28.489 28.738 -1.157 0.000 1.290 115 Q HN 0.601 nan 8.270 nan 0.000 0.620 116 K N -2.129 117.977 120.400 -0.491 0.000 2.596 116 K HA 0.124 4.443 4.320 -0.003 0.000 0.202 116 K C 0.902 177.368 176.600 -0.223 0.000 1.638 116 K CA 0.737 56.846 56.287 -0.297 0.000 1.022 116 K CB -0.131 32.252 32.500 -0.196 0.000 1.382 116 K HN 0.545 nan 8.250 nan 0.000 0.622 117 G N 1.297 109.954 108.800 -0.239 0.000 3.126 117 G HA2 0.411 4.369 3.960 -0.003 0.000 0.224 117 G HA3 0.411 4.369 3.960 -0.003 0.000 0.224 117 G C 0.006 174.997 174.900 0.152 0.000 1.142 117 G CA -0.010 45.087 45.100 -0.005 0.000 0.759 117 G HN 0.278 nan 8.290 nan 0.000 0.550 118 F N -2.575 117.343 119.950 -0.053 0.000 2.817 118 F HA 0.515 5.041 4.527 -0.002 0.000 0.317 118 F C -1.689 174.085 175.800 -0.043 0.000 1.168 118 F CA -1.935 56.048 58.000 -0.029 0.000 0.911 118 F CB 0.772 39.768 39.000 -0.006 0.000 1.337 118 F HN -0.199 nan 8.300 nan 0.000 0.464 119 D N 1.100 121.602 120.400 0.171 0.000 2.416 119 D HA 0.263 4.901 4.640 -0.003 0.000 0.240 119 D C 1.242 177.604 176.300 0.103 0.000 1.250 119 D CA 0.626 54.659 54.000 0.055 0.000 0.967 119 D CB 1.012 41.862 40.800 0.083 0.000 1.059 119 D HN 0.862 nan 8.370 nan 0.000 0.512 120 G N 3.477 112.182 108.800 -0.159 0.000 2.471 120 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.219 120 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.219 120 G C 1.549 176.457 174.900 0.015 0.000 1.125 120 G CA 0.477 45.524 45.100 -0.088 0.000 0.775 120 G HN 0.391 nan 8.290 nan 0.000 0.548 121 K N 0.547 120.940 120.400 -0.012 0.000 1.984 121 K HA 0.038 4.357 4.320 -0.003 0.000 0.209 121 K C 2.474 179.103 176.600 0.048 0.000 1.046 121 K CA 1.089 57.380 56.287 0.006 0.000 0.934 121 K CB -0.185 32.309 32.500 -0.010 0.000 0.717 121 K HN 0.035 nan 8.250 nan 0.000 0.438 122 K N 0.294 120.732 120.400 0.063 0.000 2.077 122 K HA -0.207 4.111 4.320 -0.003 0.000 0.213 122 K C 1.033 177.700 176.600 0.112 0.000 1.051 122 K CA 1.004 57.340 56.287 0.083 0.000 0.929 122 K CB -0.510 32.046 32.500 0.092 0.000 0.715 122 K HN 0.062 nan 8.250 nan 0.000 0.451 126 A N 0.421 123.307 122.820 0.110 0.000 1.968 126 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 126 A C 1.671 179.331 177.584 0.126 0.000 1.169 126 A CA 1.363 53.458 52.037 0.097 0.000 0.638 126 A CB -0.557 18.494 19.000 0.085 0.000 0.812 126 A HN 0.437 nan 8.150 nan 0.000 0.446 127 Y N 0.881 121.203 120.300 0.037 0.000 2.181 127 Y HA -0.213 4.335 4.550 -0.003 0.000 0.288 127 Y C 1.626 177.539 175.900 0.022 0.000 1.146 127 Y CA 1.854 59.973 58.100 0.032 0.000 1.164 127 Y CB 0.064 38.552 38.460 0.047 0.000 0.982 127 Y HN 0.324 nan 8.280 nan 0.000 0.515 128 D N 0.148 120.726 120.400 0.297 0.000 2.269 128 D HA -0.073 4.565 4.640 -0.003 0.000 0.208 128 D C 1.008 177.357 176.300 0.080 0.000 0.963 128 D CA 1.043 55.150 54.000 0.179 0.000 0.864 128 D CB -0.501 40.381 40.800 0.137 0.000 0.936 128 D HN 0.298 nan 8.370 nan 0.000 0.505 129 S N 1.648 117.385 115.700 0.062 0.000 2.558 129 S HA 0.013 4.482 4.470 -0.003 0.000 0.293 129 S C -1.423 173.181 174.600 0.006 0.000 1.292 129 S CA -0.942 57.276 58.200 0.030 0.000 1.063 129 S CB 1.592 64.808 63.200 0.026 0.000 0.831 129 S HN -0.057 nan 8.310 nan 0.000 0.499 130 P HA -0.095 nan 4.420 nan 0.000 0.221 130 P C 0.782 178.072 177.300 -0.018 0.000 1.145 130 P CA 1.105 64.200 63.100 -0.008 0.000 0.795 130 P CB 0.026 31.725 31.700 -0.001 0.000 0.775 131 E N 0.515 120.707 120.200 -0.013 0.000 2.153 131 E HA -0.110 4.239 4.350 -0.003 0.000 0.194 131 E C 2.283 178.862 176.600 -0.034 0.000 0.988 131 E CA 1.502 57.891 56.400 -0.018 0.000 0.811 131 E CB -1.141 28.553 29.700 -0.010 0.000 0.746 131 E HN 0.231 nan 8.360 nan 0.000 0.466 132 A N 0.999 123.790 122.820 -0.048 0.000 1.902 132 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 132 A C 2.368 179.882 177.584 -0.116 0.000 1.181 132 A CA 1.813 53.796 52.037 -0.091 0.000 0.623 132 A CB -0.830 18.092 19.000 -0.130 0.000 0.818 132 A HN 0.294 nan 8.150 nan 0.000 0.443 133 A N -0.115 122.644 122.820 -0.101 0.000 1.902 133 A HA 0.179 4.497 4.320 -0.003 0.000 0.217 133 A C 2.507 180.052 177.584 -0.065 0.000 1.181 133 A CA 2.022 54.003 52.037 -0.093 0.000 0.623 133 A CB -1.040 17.920 19.000 -0.066 0.000 0.818 133 A HN 1.072 nan 8.150 nan 0.000 0.443 134 A N -0.115 122.678 122.820 -0.046 0.000 1.908 134 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 134 A C 2.466 180.031 177.584 -0.031 0.000 1.181 134 A CA 2.224 54.243 52.037 -0.030 0.000 0.627 134 A CB -0.927 18.061 19.000 -0.020 0.000 0.818 134 A HN 1.071 nan 8.150 nan 0.000 0.445 135 A N -0.450 122.345 122.820 -0.042 0.000 1.968 135 A HA 0.283 4.601 4.320 -0.003 0.000 0.217 135 A C 2.461 180.014 177.584 -0.051 0.000 1.169 135 A CA 1.693 53.707 52.037 -0.038 0.000 0.638 135 A CB -0.880 18.095 19.000 -0.041 0.000 0.812 135 A HN 0.992 nan 8.150 nan 0.000 0.446 136 A N 0.227 123.000 122.820 -0.079 0.000 1.865 136 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 136 A C 2.149 179.696 177.584 -0.061 0.000 1.191 136 A CA 1.591 53.571 52.037 -0.096 0.000 0.623 136 A CB -0.694 18.230 19.000 -0.127 0.000 0.826 136 A HN 0.472 nan 8.150 nan 0.000 0.444 137 L N -0.534 120.662 121.223 -0.044 0.000 2.046 137 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 137 L C 1.354 178.222 176.870 -0.004 0.000 1.077 137 L CA 0.914 55.741 54.840 -0.022 0.000 0.747 137 L CB -0.595 41.453 42.059 -0.018 0.000 0.896 137 L HN 0.307 nan 8.230 nan 0.000 0.432 141 K N 1.284 121.705 120.400 0.034 0.000 2.009 141 K HA -0.103 4.215 4.320 -0.003 0.000 0.210 141 K C 1.964 178.610 176.600 0.077 0.000 1.049 141 K CA 1.706 58.018 56.287 0.041 0.000 0.929 141 K CB -0.315 32.209 32.500 0.041 0.000 0.714 141 K HN 0.380 nan 8.250 nan 0.000 0.440 142 L N 0.547 121.857 121.223 0.145 0.000 2.043 142 L HA -0.249 4.090 4.340 -0.003 0.000 0.212 142 L C 2.506 179.481 176.870 0.176 0.000 1.075 142 L CA 1.854 56.862 54.840 0.279 0.000 0.752 142 L CB -0.681 41.605 42.059 0.378 0.000 0.891 142 L HN 0.265 nan 8.230 nan 0.000 0.432 143 T N -0.893 113.691 114.554 0.051 0.000 2.652 143 T HA -0.230 4.118 4.350 -0.003 0.000 0.267 143 T C 1.751 176.459 174.700 0.013 0.000 1.039 143 T CA 1.724 63.789 62.100 -0.060 0.000 1.153 143 T CB -0.194 68.626 68.868 -0.080 0.000 0.863 143 T HN 0.393 nan 8.240 nan 0.000 0.428 144 E N 0.629 120.849 120.200 0.033 0.000 2.072 144 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 144 E C 2.441 179.020 176.600 -0.035 0.000 0.985 144 E CA 0.722 57.136 56.400 0.024 0.000 0.801 144 E CB -0.113 29.599 29.700 0.021 0.000 0.750 144 E HN 0.457 nan 8.360 nan 0.000 0.452 145 Q N -0.446 119.304 119.800 -0.084 0.000 2.124 145 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 145 Q C 0.692 176.428 176.000 -0.441 0.000 0.977 145 Q CA 1.322 56.956 55.803 -0.281 0.000 0.850 145 Q CB 0.174 28.695 28.738 -0.361 0.000 0.901 145 Q HN 0.369 nan 8.270 nan 0.000 0.429 146 Y N -1.634 118.652 120.300 -0.022 0.000 2.531 146 Y HA 0.296 4.845 4.550 -0.003 0.000 0.249 146 Y C 0.561 176.426 175.900 -0.059 0.000 1.168 146 Y CA 0.486 58.565 58.100 -0.034 0.000 1.226 146 Y CB 0.717 39.160 38.460 -0.030 0.000 1.177 146 Y HN 0.057 nan 8.280 nan 0.000 0.527 147 R N 0.754 121.281 120.500 0.044 0.000 3.261 147 R HA -0.159 4.180 4.340 -0.003 0.000 0.257 147 R C -0.681 175.646 176.300 0.045 0.000 1.014 147 R CA 0.953 57.079 56.100 0.044 0.000 0.681 147 R CB -3.384 26.938 30.300 0.038 0.000 1.155 147 R HN 0.226 nan 8.270 nan 0.000 0.424 148 I N 2.325 122.902 120.570 0.013 0.000 2.308 148 I HA 0.245 4.413 4.170 -0.003 0.000 0.293 148 I C 0.546 176.871 176.117 0.346 0.000 1.078 148 I CA -0.344 60.953 61.300 -0.005 0.000 1.292 148 I CB 1.153 38.893 38.000 -0.433 0.000 1.423 148 I HN 0.599 nan 8.210 nan 0.000 0.493 149 D N 2.646 123.207 120.400 0.267 0.000 2.479 149 D HA 0.105 4.744 4.640 -0.003 0.000 0.218 149 D C 0.169 176.585 176.300 0.193 0.000 1.177 149 D CA -0.230 53.878 54.000 0.181 0.000 0.830 149 D CB 0.387 41.185 40.800 -0.002 0.000 1.014 149 D HN 0.376 nan 8.370 nan 0.000 0.503 150 S N -0.953 114.979 115.700 0.388 0.000 2.542 150 S HA 0.600 5.068 4.470 -0.003 0.000 0.276 150 S C -0.597 174.240 174.600 0.394 0.000 1.148 150 S CA -0.797 57.629 58.200 0.377 0.000 0.886 150 S CB 1.382 64.718 63.200 0.227 0.000 1.109 150 S HN 0.154 nan 8.310 nan 0.000 0.458 151 T N 0.254 115.049 114.554 0.401 0.000 2.885 151 T HA 0.823 5.171 4.350 -0.003 0.000 0.285 151 T C -3.087 171.727 174.700 0.189 0.000 1.019 151 T CA -1.971 60.294 62.100 0.274 0.000 1.010 151 T CB 1.328 70.309 68.868 0.188 0.000 1.022 151 T HN 0.561 nan 8.240 nan 0.000 0.466 152 P HA 0.369 nan 4.420 nan 0.000 0.284 152 P C -0.831 176.668 177.300 0.331 0.000 1.253 152 P CA -0.340 62.868 63.100 0.181 0.000 0.800 152 P CB 0.769 32.505 31.700 0.060 0.000 0.961 153 T N 1.704 116.493 114.554 0.390 0.000 2.786 153 T HA 0.366 4.715 4.350 -0.003 0.000 0.283 153 T C -0.192 174.759 174.700 0.419 0.000 0.992 153 T CA -0.418 61.933 62.100 0.418 0.000 0.954 153 T CB 0.890 69.982 68.868 0.374 0.000 0.934 153 T HN 0.093 nan 8.240 nan 0.000 0.440 154 V N 5.189 125.323 119.914 0.367 0.000 2.384 154 V HA 0.504 4.623 4.120 -0.003 0.000 0.287 154 V C -0.289 175.903 176.094 0.163 0.000 1.020 154 V CA -0.776 61.684 62.300 0.267 0.000 0.850 154 V CB 1.187 33.205 31.823 0.325 0.000 0.987 154 V HN 0.810 nan 8.190 nan 0.000 0.436 155 I N 5.239 125.886 120.570 0.127 0.000 2.382 155 I HA 0.422 4.590 4.170 -0.003 0.000 0.286 155 I C -0.423 175.710 176.117 0.026 0.000 1.002 155 I CA -0.702 60.649 61.300 0.085 0.000 1.135 155 I CB 1.971 40.020 38.000 0.083 0.000 1.288 155 I HN 0.272 nan 8.210 nan 0.000 0.448 156 V N 5.754 125.694 119.914 0.043 0.000 2.383 156 V HA 0.476 4.594 4.120 -0.003 0.000 0.275 156 V C 1.039 177.143 176.094 0.017 0.000 1.036 156 V CA 0.065 62.372 62.300 0.010 0.000 0.889 156 V CB 0.822 32.657 31.823 0.019 0.000 0.985 156 V HN 1.091 nan 8.190 nan 0.000 0.459 157 G N 3.856 112.628 108.800 -0.048 0.000 2.143 157 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.248 157 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.248 157 G C 1.158 176.003 174.900 -0.090 0.000 0.991 157 G CA 0.678 45.748 45.100 -0.049 0.000 0.689 157 G HN 2.114 nan 8.290 nan 0.000 0.522 158 G N -0.015 108.728 108.800 -0.095 0.000 2.363 158 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.238 158 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.238 158 G C 1.040 175.856 174.900 -0.141 0.000 1.062 158 G CA 1.447 46.481 45.100 -0.109 0.000 0.629 158 G HN 1.906 nan 8.290 nan 0.000 0.514 159 K N -0.925 119.327 120.400 -0.248 0.000 2.402 159 K HA 0.519 4.838 4.320 -0.003 0.000 0.204 159 K C -0.454 175.885 176.600 -0.434 0.000 1.056 159 K CA -0.423 55.644 56.287 -0.367 0.000 1.069 159 K CB 0.614 32.819 32.500 -0.492 0.000 0.888 159 K HN 0.302 nan 8.250 nan 0.000 0.546 160 Y N 1.764 122.071 120.300 0.011 0.000 2.326 160 Y HA 0.382 4.933 4.550 0.002 0.000 0.331 160 Y C -0.407 175.520 175.900 0.046 0.000 0.962 160 Y CA -1.556 56.566 58.100 0.036 0.000 1.167 160 Y CB 1.569 39.959 38.460 -0.118 0.000 1.148 160 Y HN -0.017 nan 8.280 nan 0.000 0.463 161 R N 2.026 122.681 120.500 0.259 0.000 2.254 161 R HA 0.588 4.926 4.340 -0.003 0.000 0.318 161 R C -1.492 174.871 176.300 0.106 0.000 1.031 161 R CA -0.456 55.737 56.100 0.155 0.000 0.905 161 R CB 0.551 30.929 30.300 0.130 0.000 1.050 161 R HN 0.500 nan 8.270 nan 0.000 0.456 162 V N 6.289 126.190 119.914 -0.022 0.000 2.555 162 V HA 0.186 4.305 4.120 -0.003 0.000 0.286 162 V C 0.244 176.118 176.094 -0.366 0.000 1.044 162 V CA -0.216 61.934 62.300 -0.251 0.000 1.026 162 V CB 0.966 32.465 31.823 -0.540 0.000 0.981 162 V HN 0.618 nan 8.190 nan 0.000 0.480 163 I N 5.736 126.118 120.570 -0.314 0.000 2.339 163 I HA 0.321 4.489 4.170 -0.003 0.000 0.290 163 I C 0.015 175.915 176.117 -0.362 0.000 0.994 163 I CA -0.624 60.519 61.300 -0.262 0.000 1.191 163 I CB 1.056 38.988 38.000 -0.112 0.000 1.343 163 I HN 0.461 nan 8.210 nan 0.000 0.458 164 F N 5.067 124.930 119.950 -0.145 0.000 2.833 164 F HA 0.231 4.758 4.527 0.001 0.000 0.327 164 F C 1.739 177.384 175.800 -0.258 0.000 1.184 164 F CA -0.143 57.693 58.000 -0.273 0.000 1.328 164 F CB -0.742 37.893 39.000 -0.609 0.000 1.440 164 F HN 0.441 nan 8.300 nan 0.000 0.569 165 N N 1.312 119.984 118.700 -0.047 0.000 2.348 165 N HA -0.174 4.564 4.740 -0.003 0.000 0.185 165 N C 0.304 175.792 175.510 -0.037 0.000 1.019 165 N CA 0.931 53.952 53.050 -0.048 0.000 0.880 165 N CB -0.253 38.207 38.487 -0.045 0.000 0.965 165 N HN 0.464 nan 8.380 nan 0.000 0.437 166 N N -0.518 118.177 118.700 -0.008 0.000 2.660 166 N HA 0.425 5.163 4.740 -0.003 0.000 0.316 166 N C 0.028 175.535 175.510 -0.005 0.000 1.774 166 N CA -0.170 52.880 53.050 0.000 0.000 0.946 166 N CB 0.697 39.204 38.487 0.034 0.000 1.322 166 N HN 0.048 nan 8.380 nan 0.000 0.492 167 G N -0.585 108.154 108.800 -0.101 0.000 2.712 167 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.686 167 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.686 167 G C 0.077 174.864 174.900 -0.188 0.000 1.321 167 G CA -0.633 44.356 45.100 -0.185 0.000 0.813 167 G HN 0.160 nan 8.290 nan 0.000 0.599 168 F N 0.835 120.679 119.950 -0.177 0.000 2.186 168 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 168 F C 2.766 178.575 175.800 0.014 0.000 1.090 168 F CA 1.783 59.496 58.000 -0.480 0.000 1.307 168 F CB -0.182 38.315 39.000 -0.839 0.000 1.019 168 F HN 0.676 nan 8.300 nan 0.000 0.489 169 D N 0.001 120.564 120.400 0.272 0.000 2.133 169 D HA -0.174 4.465 4.640 -0.003 0.000 0.195 169 D C 2.308 178.748 176.300 0.233 0.000 0.997 169 D CA 1.557 55.713 54.000 0.260 0.000 0.840 169 D CB -1.380 39.516 40.800 0.161 0.000 0.947 169 D HN 0.325 nan 8.370 nan 0.000 0.452 170 G N 0.090 109.002 108.800 0.187 0.000 2.534 170 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.217 170 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.217 170 G C 1.650 176.682 174.900 0.221 0.000 1.128 170 G CA 0.630 45.838 45.100 0.179 0.000 0.784 170 G HN 0.505 nan 8.290 nan 0.000 0.542 171 G N 0.579 109.582 108.800 0.339 0.000 2.572 171 G HA2 0.017 3.976 3.960 -0.003 0.000 0.216 171 G HA3 0.017 3.976 3.960 -0.003 0.000 0.216 171 G C 1.840 176.927 174.900 0.311 0.000 1.133 171 G CA 1.226 46.544 45.100 0.362 0.000 0.791 171 G HN 0.592 nan 8.290 nan 0.000 0.538 172 V N -1.197 118.918 119.914 0.335 0.000 2.295 172 V HA -0.142 3.976 4.120 -0.003 0.000 0.246 172 V C 2.165 178.257 176.094 -0.004 0.000 1.049 172 V CA 2.144 64.564 62.300 0.200 0.000 1.024 172 V CB -1.019 30.905 31.823 0.168 0.000 0.648 172 V HN 0.338 nan 8.190 nan 0.000 0.447 173 H N -0.135 118.880 119.070 -0.092 0.000 2.547 173 H HA 0.172 4.725 4.556 -0.005 0.000 0.266 173 H C 2.077 177.146 175.328 -0.431 0.000 0.988 173 H CA 1.271 57.153 56.048 -0.276 0.000 1.147 173 H CB 0.065 29.608 29.762 -0.366 0.000 1.365 173 H HN 0.481 nan 8.280 nan 0.000 0.589 174 T N -0.703 113.760 114.554 -0.152 0.000 2.983 174 T HA 0.036 4.384 4.350 -0.003 0.000 0.250 174 T C 2.057 176.725 174.700 -0.053 0.000 1.037 174 T CA 0.420 62.493 62.100 -0.046 0.000 1.142 174 T CB 0.127 69.041 68.868 0.078 0.000 0.876 174 T HN 0.234 nan 8.240 nan 0.000 0.455 175 I N 1.134 121.686 120.570 -0.031 0.000 2.264 175 I HA -0.196 3.973 4.170 -0.003 0.000 0.248 175 I C 2.379 178.449 176.117 -0.078 0.000 1.111 175 I CA 1.385 62.667 61.300 -0.030 0.000 1.382 175 I CB -0.231 37.796 38.000 0.044 0.000 1.060 175 I HN 0.176 nan 8.210 nan 0.000 0.418 176 K N 0.275 120.597 120.400 -0.130 0.000 2.148 176 K HA -0.144 4.174 4.320 -0.003 0.000 0.204 176 K C 1.971 178.504 176.600 -0.111 0.000 1.050 176 K CA 0.967 57.161 56.287 -0.156 0.000 0.942 176 K CB -0.024 32.306 32.500 -0.283 0.000 0.724 176 K HN 0.274 nan 8.250 nan 0.000 0.446 177 E N 0.884 121.024 120.200 -0.099 0.000 2.158 177 E HA -0.064 4.284 4.350 -0.003 0.000 0.191 177 E C 2.094 178.631 176.600 -0.105 0.000 0.982 177 E CA 0.621 56.983 56.400 -0.064 0.000 0.823 177 E CB -0.046 29.658 29.700 0.006 0.000 0.766 177 E HN 0.295 nan 8.360 nan 0.000 0.468 178 L N 1.126 122.265 121.223 -0.140 0.000 2.083 178 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 178 L C 2.651 179.456 176.870 -0.107 0.000 1.083 178 L CA 1.183 55.901 54.840 -0.204 0.000 0.752 178 L CB -0.723 41.220 42.059 -0.193 0.000 0.899 178 L HN 0.077 nan 8.230 nan 0.000 0.433 179 V N -2.908 116.963 119.914 -0.072 0.000 2.515 179 V HA -0.141 3.977 4.120 -0.003 0.000 0.250 179 V C 2.510 178.584 176.094 -0.033 0.000 1.058 179 V CA 1.508 63.782 62.300 -0.042 0.000 1.064 179 V CB -1.098 30.697 31.823 -0.045 0.000 0.675 179 V HN 0.301 nan 8.190 nan 0.000 0.461 180 A N -0.111 122.681 122.820 -0.047 0.000 1.968 180 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 180 A C 2.400 179.964 177.584 -0.033 0.000 1.169 180 A CA 1.784 53.801 52.037 -0.033 0.000 0.638 180 A CB -0.513 18.468 19.000 -0.031 0.000 0.812 180 A HN 0.548 nan 8.150 nan 0.000 0.446 181 K N -0.197 120.163 120.400 -0.066 0.000 2.062 181 K HA -0.041 4.278 4.320 -0.003 0.000 0.205 181 K C 1.847 178.445 176.600 -0.003 0.000 1.051 181 K CA 1.416 57.657 56.287 -0.078 0.000 0.941 181 K CB -0.186 32.178 32.500 -0.227 0.000 0.719 181 K HN 0.275 nan 8.250 nan 0.000 0.440 182 V N 1.291 121.224 119.914 0.031 0.000 2.427 182 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 182 V C 2.494 178.612 176.094 0.041 0.000 1.051 182 V CA 1.850 64.197 62.300 0.078 0.000 1.048 182 V CB -0.519 31.351 31.823 0.078 0.000 0.666 182 V HN 0.370 nan 8.190 nan 0.000 0.456 183 R N 0.299 120.812 120.500 0.021 0.000 2.080 183 R HA -0.184 4.155 4.340 -0.003 0.000 0.236 183 R C 2.303 178.613 176.300 0.017 0.000 1.137 183 R CA 1.839 57.949 56.100 0.017 0.000 0.943 183 R CB -0.303 30.002 30.300 0.008 0.000 0.846 183 R HN 0.418 nan 8.270 nan 0.000 0.431 184 E N 0.507 120.715 120.200 0.013 0.000 2.153 184 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 184 E C 1.812 178.426 176.600 0.023 0.000 0.988 184 E CA 1.297 57.706 56.400 0.015 0.000 0.811 184 E CB 0.039 29.744 29.700 0.009 0.000 0.746 184 E HN 0.559 nan 8.360 nan 0.000 0.466 185 E N 0.060 120.280 120.200 0.034 0.000 2.107 185 E HA -0.082 4.267 4.350 -0.003 0.000 0.191 185 E C 2.214 178.834 176.600 0.033 0.000 0.982 185 E CA 0.375 56.801 56.400 0.043 0.000 0.809 185 E CB 0.068 29.810 29.700 0.070 0.000 0.756 185 E HN 0.090 nan 8.360 nan 0.000 0.459 186 R N 1.336 121.853 120.500 0.030 0.000 2.075 186 R HA -0.016 4.323 4.340 -0.003 0.000 0.232 186 R C 1.149 177.461 176.300 0.019 0.000 1.126 186 R CA 0.466 56.581 56.100 0.024 0.000 0.963 186 R CB -0.256 30.059 30.300 0.024 0.000 0.858 186 R HN -0.010 nan 8.270 nan 0.000 0.435 187 K N 1.419 121.830 120.400 0.018 0.000 2.550 187 K HA -0.066 4.252 4.320 -0.003 0.000 0.280 187 K C 0.025 176.633 176.600 0.014 0.000 0.987 187 K CA 0.336 56.632 56.287 0.015 0.000 1.048 187 K CB 0.427 32.935 32.500 0.013 0.000 0.879 187 K HN 0.048 nan 8.250 nan 0.000 0.491 188 R N 1.989 122.496 120.500 0.012 0.000 2.596 188 R HA 0.449 4.788 4.340 -0.003 0.000 0.267 188 R C 0.486 176.792 176.300 0.010 0.000 1.026 188 R CA 0.474 56.580 56.100 0.011 0.000 1.087 188 R CB 0.067 30.373 30.300 0.009 0.000 1.132 188 R HN 0.883 nan 8.270 nan 0.000 0.531 189 Q N -1.026 118.779 119.800 0.009 0.000 3.083 189 Q HA 0.858 5.196 4.340 -0.003 0.000 0.197 189 Q C 0.862 176.866 176.000 0.007 0.000 1.107 189 Q CA 0.580 56.388 55.803 0.008 0.000 0.675 189 Q CB -0.092 28.651 28.738 0.009 0.000 3.807 189 Q HN 1.770 nan 8.270 nan 0.000 0.357 190 T N 0.000 114.558 114.554 0.007 0.000 3.816 190 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 190 T CA 0.000 62.103 62.100 0.006 0.000 1.349 190 T CB 0.000 68.871 68.868 0.005 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658