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 3g5p_1_C DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 3 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 4 M N 1.193 120.785 119.600 -0.013 0.000 2.198 4 M HA 0.294 4.773 4.480 -0.002 0.000 0.315 4 M C 0.531 176.790 176.300 -0.069 0.000 1.134 4 M CA 0.377 55.637 55.300 -0.065 0.000 1.171 4 M CB 1.081 33.593 32.600 -0.146 0.000 1.413 4 M HN 0.524 nan 8.290 nan 0.000 0.467 5 S N 0.416 116.051 115.700 -0.109 0.000 2.661 5 S HA 0.709 5.178 4.470 -0.002 0.000 0.285 5 S C -1.322 173.195 174.600 -0.139 0.000 1.138 5 S CA -0.874 57.306 58.200 -0.034 0.000 0.855 5 S CB 1.101 64.338 63.200 0.060 0.000 1.136 5 S HN 0.421 nan 8.310 nan 0.000 0.484 6 F N 1.538 121.521 119.950 0.055 0.000 2.422 6 F HA 0.667 5.193 4.527 -0.001 0.000 0.333 6 F C 0.815 176.665 175.800 0.084 0.000 1.095 6 F CA -0.139 57.897 58.000 0.059 0.000 1.038 6 F CB 2.215 41.244 39.000 0.047 0.000 1.156 6 F HN 0.552 nan 8.300 nan 0.000 0.483 7 S N 0.297 116.153 115.700 0.259 0.000 2.568 7 S HA 0.585 5.054 4.470 -0.002 0.000 0.293 7 S C -1.348 173.426 174.600 0.290 0.000 1.089 7 S CA -0.799 57.536 58.200 0.226 0.000 0.945 7 S CB 1.597 64.863 63.200 0.110 0.000 1.077 7 S HN 0.740 nan 8.310 nan 0.000 0.485 8 H N -2.046 117.081 119.070 0.095 0.000 2.851 8 H HA 0.774 5.329 4.556 -0.002 0.000 0.372 8 H C -1.477 173.889 175.328 0.063 0.000 1.158 8 H CA -1.158 54.939 56.048 0.082 0.000 1.159 8 H CB 0.619 30.426 29.762 0.075 0.000 1.757 8 H HN 0.299 nan 8.280 nan 0.000 0.546 9 V N 2.685 122.610 119.914 0.018 0.000 2.385 9 V HA 0.095 4.214 4.120 -0.002 0.000 0.269 9 V C 0.346 176.431 176.094 -0.015 0.000 1.043 9 V CA -0.669 61.596 62.300 -0.058 0.000 0.906 9 V CB 0.451 32.289 31.823 0.025 0.000 0.995 9 V HN 0.915 nan 8.190 nan 0.000 0.467 10 C N 5.672 124.903 119.300 -0.116 0.000 2.657 10 C HA 0.212 4.671 4.460 -0.002 0.000 0.420 10 C C 0.601 175.644 174.990 0.087 0.000 1.323 10 C CA -0.547 58.479 59.018 0.013 0.000 1.894 10 C CB -0.440 27.290 27.740 -0.017 0.000 2.681 10 C HN 0.746 nan 8.230 nan 0.000 0.613 11 Q N 1.177 121.052 119.800 0.126 0.000 2.248 11 Q HA 0.418 4.757 4.340 -0.002 0.000 0.263 11 Q C -0.082 175.986 176.000 0.114 0.000 1.007 11 Q CA -0.642 55.242 55.803 0.135 0.000 0.877 11 Q CB 1.615 30.439 28.738 0.144 0.000 1.315 11 Q HN 0.636 nan 8.270 nan 0.000 0.454 12 V N 1.103 121.088 119.914 0.118 0.000 2.617 12 V HA 0.284 4.403 4.120 -0.002 0.000 0.304 12 V C 1.065 177.191 176.094 0.055 0.000 1.040 12 V CA 2.451 64.798 62.300 0.079 0.000 1.149 12 V CB -0.026 31.834 31.823 0.061 0.000 0.914 12 V HN 1.046 nan 8.190 nan 0.000 0.487 13 G N 4.509 113.331 108.800 0.038 0.000 2.541 13 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.201 13 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.201 13 G C 0.194 175.116 174.900 0.037 0.000 1.026 13 G CA 0.123 45.241 45.100 0.029 0.000 0.687 13 G HN 0.885 nan 8.290 nan 0.000 0.492 14 D N 2.948 123.380 120.400 0.053 0.000 2.434 14 D HA 0.299 4.938 4.640 -0.002 0.000 0.252 14 D C -0.178 176.148 176.300 0.043 0.000 1.185 14 D CA -1.058 52.975 54.000 0.055 0.000 0.886 14 D CB 1.615 42.458 40.800 0.071 0.000 1.148 14 D HN 0.224 nan 8.370 nan 0.000 0.483 15 P HA -0.139 nan 4.420 nan 0.000 0.225 15 P C 1.571 178.890 177.300 0.031 0.000 1.148 15 P CA 0.172 63.289 63.100 0.027 0.000 0.779 15 P CB 0.376 32.089 31.700 0.022 0.000 0.780 16 V N 0.017 119.953 119.914 0.036 0.000 2.568 16 V HA -0.177 3.942 4.120 -0.002 0.000 0.253 16 V C 2.228 178.349 176.094 0.044 0.000 1.072 16 V CA 1.440 63.761 62.300 0.035 0.000 1.084 16 V CB -0.935 30.906 31.823 0.030 0.000 0.676 16 V HN 0.019 nan 8.190 nan 0.000 0.469 17 L N -0.941 120.315 121.223 0.055 0.000 2.554 17 L HA 0.109 4.448 4.340 -0.002 0.000 0.226 17 L C 2.164 179.077 176.870 0.072 0.000 1.137 17 L CA 0.469 55.361 54.840 0.087 0.000 0.863 17 L CB -0.198 41.924 42.059 0.106 0.000 0.985 17 L HN 0.161 nan 8.230 nan 0.000 0.451 18 R N -0.356 120.168 120.500 0.041 0.000 2.476 18 R HA 0.251 4.590 4.340 -0.002 0.000 0.276 18 R C 0.671 176.981 176.300 0.016 0.000 0.941 18 R CA -0.095 56.016 56.100 0.019 0.000 1.088 18 R CB 0.493 30.796 30.300 0.006 0.000 1.216 18 R HN 0.139 nan 8.270 nan 0.000 0.533 19 G N -0.757 108.057 108.800 0.024 0.000 2.547 19 G HA2 0.366 4.325 3.960 -0.002 0.000 0.291 19 G HA3 0.366 4.325 3.960 -0.002 0.000 0.291 19 G C -0.873 174.041 174.900 0.023 0.000 1.211 19 G CA -0.382 44.730 45.100 0.020 0.000 0.950 19 G HN -0.015 nan 8.290 nan 0.000 0.504 20 V N 1.098 121.024 119.914 0.019 0.000 2.350 20 V HA 0.516 4.635 4.120 -0.002 0.000 0.276 20 V C 0.917 177.027 176.094 0.025 0.000 1.028 20 V CA -0.699 61.614 62.300 0.021 0.000 0.860 20 V CB 0.628 32.460 31.823 0.014 0.000 0.990 20 V HN 1.004 nan 8.190 nan 0.000 0.453 21 A N 4.739 127.578 122.820 0.033 0.000 2.498 21 A HA 0.629 4.948 4.320 -0.002 0.000 0.239 21 A C 0.769 178.371 177.584 0.030 0.000 1.068 21 A CA 0.375 52.432 52.037 0.034 0.000 0.766 21 A CB 0.227 19.253 19.000 0.043 0.000 1.003 21 A HN 1.298 nan 8.150 nan 0.000 0.497 22 A N 4.134 126.970 122.820 0.027 0.000 2.351 22 A HA 0.626 4.945 4.320 -0.002 0.000 0.257 22 A C -2.010 175.591 177.584 0.028 0.000 1.087 22 A CA -1.406 50.646 52.037 0.025 0.000 0.798 22 A CB -0.242 18.771 19.000 0.022 0.000 1.033 22 A HN 0.715 nan 8.150 nan 0.000 0.488 23 P HA 0.188 nan 4.420 nan 0.000 0.272 23 P C -0.475 176.842 177.300 0.029 0.000 1.230 23 P CA -0.111 63.007 63.100 0.031 0.000 0.788 23 P CB 0.599 32.316 31.700 0.028 0.000 0.949 24 V N 2.934 122.867 119.914 0.032 0.000 2.530 24 V HA 0.063 4.182 4.120 -0.002 0.000 0.282 24 V C 1.050 177.158 176.094 0.024 0.000 1.048 24 V CA -0.150 62.166 62.300 0.028 0.000 0.997 24 V CB 0.160 32.002 31.823 0.030 0.000 0.987 24 V HN 0.506 nan 8.190 nan 0.000 0.477 25 E N 4.759 124.971 120.200 0.019 0.000 2.366 25 E HA 0.199 4.548 4.350 -0.002 0.000 0.266 25 E C 0.968 177.577 176.600 0.015 0.000 1.051 25 E CA -0.483 55.926 56.400 0.016 0.000 0.884 25 E CB 0.812 30.520 29.700 0.014 0.000 1.006 25 E HN 0.416 nan 8.360 nan 0.000 0.417 26 R N 1.465 121.974 120.500 0.014 0.000 2.119 26 R HA -0.217 4.122 4.340 -0.002 0.000 0.246 26 R C 1.850 178.156 176.300 0.009 0.000 1.146 26 R CA 1.730 57.837 56.100 0.012 0.000 0.962 26 R CB -0.660 29.646 30.300 0.011 0.000 0.863 26 R HN 0.581 nan 8.270 nan 0.000 0.442 27 A N 0.882 123.707 122.820 0.008 0.000 2.121 27 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 27 A C 1.868 179.455 177.584 0.006 0.000 1.154 27 A CA 0.900 52.941 52.037 0.007 0.000 0.679 27 A CB -0.035 18.968 19.000 0.006 0.000 0.795 27 A HN 0.192 nan 8.150 nan 0.000 0.458 28 Q N -0.443 119.362 119.800 0.008 0.000 2.398 28 Q HA 0.197 4.536 4.340 -0.002 0.000 0.204 28 Q C 0.257 176.261 176.000 0.006 0.000 0.932 28 Q CA 0.163 55.971 55.803 0.008 0.000 0.916 28 Q CB -0.294 28.450 28.738 0.010 0.000 1.024 28 Q HN 0.623 nan 8.270 nan 0.000 0.504 29 L N 0.597 121.823 121.223 0.006 0.000 2.499 29 L HA 0.107 4.446 4.340 -0.002 0.000 0.273 29 L C 1.333 178.202 176.870 -0.002 0.000 1.195 29 L CA 0.778 55.620 54.840 0.002 0.000 0.882 29 L CB 0.159 42.220 42.059 0.003 0.000 1.133 29 L HN 0.430 nan 8.230 nan 0.000 0.483 30 G N 2.211 111.008 108.800 -0.006 0.000 2.184 30 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.264 30 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.264 30 G C 0.543 175.439 174.900 -0.006 0.000 0.975 30 G CA 0.002 45.097 45.100 -0.009 0.000 0.642 30 G HN 1.010 nan 8.290 nan 0.000 0.536 31 G N -0.013 108.786 108.800 -0.003 0.000 2.537 31 G HA2 0.608 4.568 3.960 -0.002 0.000 0.273 31 G HA3 0.608 4.568 3.960 -0.002 0.000 0.273 31 G C -0.349 174.550 174.900 -0.001 0.000 1.189 31 G CA -0.252 44.847 45.100 -0.001 0.000 0.881 31 G HN 0.089 nan 8.290 nan 0.000 0.535 32 P HA -0.122 nan 4.420 nan 0.000 0.217 32 P C 1.319 178.620 177.300 0.001 0.000 1.150 32 P CA 1.164 64.264 63.100 -0.001 0.000 0.832 32 P CB 0.293 31.993 31.700 -0.001 0.000 0.787 33 E N -0.486 119.717 120.200 0.004 0.000 2.077 33 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 33 E C 1.981 178.586 176.600 0.007 0.000 0.989 33 E CA 0.706 57.110 56.400 0.007 0.000 0.800 33 E CB -0.420 29.285 29.700 0.008 0.000 0.746 33 E HN -0.007 nan 8.360 nan 0.000 0.452 34 L N 1.227 122.454 121.223 0.006 0.000 2.093 34 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 34 L C 2.234 179.106 176.870 0.003 0.000 1.085 34 L CA 1.676 56.520 54.840 0.007 0.000 0.755 34 L CB -0.385 41.678 42.059 0.006 0.000 0.904 34 L HN 0.150 nan 8.230 nan 0.000 0.435 35 Q N -0.732 119.068 119.800 -0.001 0.000 2.096 35 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 35 Q C 2.369 178.369 176.000 -0.000 0.000 0.982 35 Q CA 1.910 57.711 55.803 -0.003 0.000 0.850 35 Q CB -0.244 28.491 28.738 -0.006 0.000 0.901 35 Q HN 0.498 nan 8.270 nan 0.000 0.422 36 R N 0.475 120.977 120.500 0.003 0.000 2.081 36 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 36 R C 2.263 178.568 176.300 0.008 0.000 1.131 36 R CA 1.149 57.253 56.100 0.006 0.000 0.960 36 R CB -0.256 30.049 30.300 0.008 0.000 0.856 36 R HN 0.234 nan 8.270 nan 0.000 0.436 37 L N 1.178 122.407 121.223 0.010 0.000 1.994 37 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 37 L C 2.425 179.302 176.870 0.012 0.000 1.071 37 L CA 2.713 57.561 54.840 0.012 0.000 0.745 37 L CB -1.058 41.009 42.059 0.015 0.000 0.892 37 L HN 0.438 nan 8.230 nan 0.000 0.431 38 T N -2.748 111.811 114.554 0.009 0.000 2.720 38 T HA -0.315 4.034 4.350 -0.002 0.000 0.268 38 T C 1.851 176.553 174.700 0.005 0.000 1.037 38 T CA 1.663 63.768 62.100 0.007 0.000 1.144 38 T CB -0.706 68.161 68.868 -0.001 0.000 0.864 38 T HN 0.619 nan 8.240 nan 0.000 0.444 39 Q N 0.507 120.308 119.800 0.001 0.000 2.084 39 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 39 Q C 2.585 178.587 176.000 0.004 0.000 0.978 39 Q CA 1.384 57.187 55.803 0.000 0.000 0.844 39 Q CB -0.122 28.615 28.738 -0.001 0.000 0.898 39 Q HN 0.411 nan 8.270 nan 0.000 0.426 40 R N 0.376 120.880 120.500 0.008 0.000 2.075 40 R HA -0.008 4.331 4.340 -0.002 0.000 0.232 40 R C 2.118 178.425 176.300 0.011 0.000 1.126 40 R CA 1.246 57.352 56.100 0.011 0.000 0.963 40 R CB -0.639 29.670 30.300 0.015 0.000 0.858 40 R HN 0.390 nan 8.270 nan 0.000 0.435 41 L N -0.450 120.780 121.223 0.012 0.000 2.046 41 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 41 L C 2.145 179.026 176.870 0.019 0.000 1.077 41 L CA 1.255 56.105 54.840 0.016 0.000 0.747 41 L CB -0.335 41.739 42.059 0.025 0.000 0.896 41 L HN 0.069 nan 8.230 nan 0.000 0.432 42 V N -0.729 119.194 119.914 0.016 0.000 2.358 42 V HA -0.320 3.799 4.120 -0.002 0.000 0.246 42 V C 2.348 178.447 176.094 0.008 0.000 1.047 42 V CA 1.726 64.034 62.300 0.014 0.000 1.035 42 V CB -0.445 31.381 31.823 0.006 0.000 0.658 42 V HN 0.496 nan 8.190 nan 0.000 0.452 43 Q N -0.362 119.440 119.800 0.005 0.000 2.084 43 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 43 Q C 2.228 178.231 176.000 0.005 0.000 0.978 43 Q CA 1.916 57.720 55.803 0.001 0.000 0.844 43 Q CB -0.069 28.669 28.738 -0.001 0.000 0.898 43 Q HN 0.529 nan 8.270 nan 0.000 0.426 44 V N 0.627 120.547 119.914 0.011 0.000 2.358 44 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 44 V C 2.254 178.358 176.094 0.017 0.000 1.047 44 V CA 1.850 64.160 62.300 0.016 0.000 1.035 44 V CB -0.501 31.332 31.823 0.017 0.000 0.658 44 V HN 0.523 nan 8.190 nan 0.000 0.452 45 M N -0.365 119.246 119.600 0.018 0.000 2.117 45 M HA -0.191 4.288 4.480 -0.002 0.000 0.262 45 M C 2.448 178.756 176.300 0.014 0.000 1.065 45 M CA 1.836 57.150 55.300 0.023 0.000 1.114 45 M CB -0.131 32.490 32.600 0.035 0.000 1.361 45 M HN 0.199 nan 8.290 nan 0.000 0.408 46 R N -0.676 119.828 120.500 0.006 0.000 2.090 46 R HA -0.041 4.298 4.340 -0.002 0.000 0.228 46 R C 2.253 178.551 176.300 -0.003 0.000 1.110 46 R CA 1.170 57.269 56.100 -0.003 0.000 0.973 46 R CB -0.229 30.067 30.300 -0.008 0.000 0.869 46 R HN 0.415 nan 8.270 nan 0.000 0.440 47 R N 0.147 120.648 120.500 0.001 0.000 2.081 47 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 47 R C 1.925 178.229 176.300 0.006 0.000 1.131 47 R CA 1.062 57.163 56.100 0.002 0.000 0.960 47 R CB -0.012 30.291 30.300 0.005 0.000 0.856 47 R HN 0.035 nan 8.270 nan 0.000 0.436 48 R N 0.523 121.031 120.500 0.012 0.000 2.310 48 R HA 0.097 4.436 4.340 -0.002 0.000 0.202 48 R C 0.274 176.580 176.300 0.009 0.000 0.933 48 R CA 0.111 56.221 56.100 0.016 0.000 1.054 48 R CB -0.060 30.256 30.300 0.026 0.000 0.985 48 R HN 0.206 nan 8.270 nan 0.000 0.489 49 R N -0.365 120.137 120.500 0.003 0.000 3.641 49 R HA -0.156 4.183 4.340 -0.002 0.000 0.286 49 R C 0.061 176.363 176.300 0.004 0.000 1.153 49 R CA 0.906 57.003 56.100 -0.005 0.000 0.775 49 R CB -2.836 27.456 30.300 -0.012 0.000 1.215 49 R HN 0.422 nan 8.270 nan 0.000 0.474 50 C N -3.013 116.296 119.300 0.014 0.000 2.466 50 C HA 0.502 4.961 4.460 -0.002 0.000 0.379 50 C C 2.162 177.175 174.990 0.039 0.000 1.251 50 C CA -0.953 58.080 59.018 0.025 0.000 2.263 50 C CB 1.323 29.078 27.740 0.025 0.000 2.511 50 C HN 0.148 nan 8.230 nan 0.000 0.573 51 V N 2.621 122.573 119.914 0.063 0.000 2.951 51 V HA 0.270 4.389 4.120 -0.002 0.000 0.255 51 V C 1.534 177.722 176.094 0.158 0.000 1.088 51 V CA 1.775 64.134 62.300 0.098 0.000 1.109 51 V CB -0.874 31.051 31.823 0.171 0.000 0.724 51 V HN 1.197 nan 8.190 nan 0.000 0.471 52 G N -0.839 108.036 108.800 0.126 0.000 2.690 52 G HA2 0.664 4.623 3.960 -0.002 0.000 0.291 52 G HA3 0.664 4.623 3.960 -0.002 0.000 0.291 52 G C -2.145 172.825 174.900 0.118 0.000 1.403 52 G CA -0.420 44.776 45.100 0.160 0.000 0.864 52 G HN 0.003 nan 8.290 nan 0.000 0.480 53 L N 0.203 121.499 121.223 0.121 0.000 2.653 53 L HA 0.787 5.126 4.340 -0.002 0.000 0.257 53 L C -0.319 176.590 176.870 0.066 0.000 0.969 53 L CA -0.429 54.452 54.840 0.068 0.000 0.869 53 L CB 2.168 44.249 42.059 0.037 0.000 1.439 53 L HN 1.033 nan 8.230 nan 0.000 0.414 54 S N 1.589 117.285 115.700 -0.008 0.000 2.599 54 S HA 0.826 5.295 4.470 -0.002 0.000 0.294 54 S C 0.696 175.280 174.600 -0.027 0.000 1.094 54 S CA -0.163 58.043 58.200 0.010 0.000 0.931 54 S CB 1.641 64.857 63.200 0.027 0.000 1.093 54 S HN 1.116 nan 8.310 nan 0.000 0.488 55 A N 1.131 123.957 122.820 0.009 0.000 1.933 55 A HA 0.160 4.479 4.320 -0.002 0.000 0.218 55 A C -0.686 176.886 177.584 -0.021 0.000 1.175 55 A CA 1.365 53.401 52.037 -0.002 0.000 0.628 55 A CB -2.074 16.938 19.000 0.020 0.000 0.814 55 A HN 0.706 nan 8.150 nan 0.000 0.444 56 P HA -0.173 nan 4.420 nan 0.000 0.219 56 P C 1.202 178.467 177.300 -0.058 0.000 1.146 56 P CA 1.313 64.403 63.100 -0.016 0.000 0.808 56 P CB -0.101 31.612 31.700 0.022 0.000 0.779 57 Q N -1.198 118.531 119.800 -0.119 0.000 2.378 57 Q HA 0.038 4.377 4.340 -0.002 0.000 0.205 57 Q C 1.367 177.284 176.000 -0.138 0.000 0.954 57 Q CA 0.631 56.349 55.803 -0.141 0.000 0.901 57 Q CB -0.251 28.356 28.738 -0.218 0.000 0.981 57 Q HN 0.338 nan 8.270 nan 0.000 0.483 58 L N -0.640 120.513 121.223 -0.117 0.000 2.653 58 L HA 0.241 4.580 4.340 -0.002 0.000 0.231 58 L C 0.829 177.619 176.870 -0.133 0.000 1.153 58 L CA 0.213 54.968 54.840 -0.143 0.000 0.933 58 L CB 0.075 42.091 42.059 -0.071 0.000 1.175 58 L HN 0.356 nan 8.230 nan 0.000 0.473 59 G N 0.383 109.122 108.800 -0.102 0.000 2.143 59 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.249 59 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.249 59 G C 0.074 174.971 174.900 -0.005 0.000 0.981 59 G CA 0.002 45.077 45.100 -0.042 0.000 0.665 59 G HN 0.143 nan 8.290 nan 0.000 0.528 60 V N 2.334 122.243 119.914 -0.008 0.000 2.313 60 V HA 0.439 4.558 4.120 -0.002 0.000 0.278 60 V C -1.632 174.470 176.094 0.013 0.000 1.017 60 V CA -1.251 61.053 62.300 0.008 0.000 0.823 60 V CB 1.920 33.748 31.823 0.008 0.000 1.010 60 V HN 0.178 nan 8.190 nan 0.000 0.443 61 P HA 0.289 nan 4.420 nan 0.000 0.220 61 P C -0.224 177.092 177.300 0.027 0.000 1.806 61 P CA -0.057 63.057 63.100 0.024 0.000 0.976 61 P CB 0.073 31.787 31.700 0.024 0.000 1.952 62 R N 0.545 121.062 120.500 0.029 0.000 2.795 62 R HA 0.349 4.688 4.340 -0.002 0.000 0.275 62 R C 0.035 176.361 176.300 0.043 0.000 0.981 62 R CA -0.846 55.274 56.100 0.033 0.000 0.917 62 R CB 1.725 32.043 30.300 0.030 0.000 1.202 62 R HN 0.168 nan 8.270 nan 0.000 0.469 63 Q N 1.585 121.414 119.800 0.048 0.000 2.664 63 Q HA 0.246 4.585 4.340 -0.002 0.000 0.223 63 Q C -0.961 175.085 176.000 0.077 0.000 1.298 63 Q CA -0.085 55.755 55.803 0.062 0.000 0.965 63 Q CB 0.606 29.379 28.738 0.059 0.000 1.510 63 Q HN 0.180 nan 8.270 nan 0.000 0.567 64 V N 3.322 123.283 119.914 0.080 0.000 2.808 64 V HA 0.565 4.684 4.120 -0.002 0.000 0.308 64 V C -0.801 175.357 176.094 0.107 0.000 1.099 64 V CA -1.000 61.356 62.300 0.093 0.000 0.920 64 V CB 1.761 33.622 31.823 0.063 0.000 1.014 64 V HN 0.509 nan 8.190 nan 0.000 0.425 65 L N 2.067 123.381 121.223 0.152 0.000 2.479 65 L HA 1.163 5.502 4.340 -0.002 0.000 0.255 65 L C -0.533 176.453 176.870 0.193 0.000 1.026 65 L CA -0.890 54.046 54.840 0.160 0.000 0.842 65 L CB 1.871 44.035 42.059 0.176 0.000 1.444 65 L HN 0.834 nan 8.230 nan 0.000 0.409 66 A N 1.194 124.120 122.820 0.177 0.000 2.498 66 A HA 0.990 5.309 4.320 -0.002 0.000 0.298 66 A C -1.444 176.272 177.584 0.221 0.000 1.075 66 A CA -0.604 51.539 52.037 0.177 0.000 0.714 66 A CB 1.643 20.706 19.000 0.105 0.000 1.299 66 A HN 0.783 nan 8.150 nan 0.000 0.407 67 L N 0.528 121.908 121.223 0.262 0.000 2.482 67 L HA 0.769 5.108 4.340 -0.002 0.000 0.263 67 L C -0.574 176.531 176.870 0.392 0.000 0.957 67 L CA -0.301 54.772 54.840 0.389 0.000 0.836 67 L CB 2.376 44.743 42.059 0.513 0.000 1.324 67 L HN 0.904 nan 8.230 nan 0.000 0.406 68 E N 2.809 123.193 120.200 0.306 0.000 2.388 68 E HA 0.456 4.805 4.350 -0.002 0.000 0.289 68 E C -2.147 174.229 176.600 -0.374 0.000 0.944 68 E CA -0.735 55.672 56.400 0.012 0.000 0.792 68 E CB 2.766 32.465 29.700 -0.001 0.000 1.239 68 E HN 0.466 nan 8.360 nan 0.000 0.412 69 L N 5.818 126.484 121.223 -0.928 0.000 2.401 69 L HA 0.556 4.895 4.340 -0.002 0.000 0.263 69 L C -2.844 173.772 176.870 -0.423 0.000 1.004 69 L CA -1.861 52.533 54.840 -0.742 0.000 0.881 69 L CB 1.262 42.635 42.059 -1.143 0.000 1.219 69 L HN 0.350 nan 8.230 nan 0.000 0.441 70 P HA 0.159 nan 4.420 nan 0.000 0.274 70 P C 0.377 177.605 177.300 -0.120 0.000 1.231 70 P CA -0.144 62.870 63.100 -0.143 0.000 0.790 70 P CB 0.743 32.384 31.700 -0.098 0.000 0.951 71 E N 2.278 122.428 120.200 -0.083 0.000 2.110 71 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 71 E C 1.651 178.212 176.600 -0.065 0.000 0.988 71 E CA 1.407 57.769 56.400 -0.064 0.000 0.804 71 E CB -0.432 29.244 29.700 -0.041 0.000 0.745 71 E HN 0.445 nan 8.360 nan 0.000 0.458 72 A N 1.031 123.814 122.820 -0.062 0.000 1.940 72 A HA -0.187 4.133 4.320 -0.002 0.000 0.219 72 A C 2.130 179.673 177.584 -0.069 0.000 1.176 72 A CA 1.377 53.379 52.037 -0.058 0.000 0.631 72 A CB -0.616 18.354 19.000 -0.050 0.000 0.814 72 A HN 0.396 nan 8.150 nan 0.000 0.446 73 L N -0.488 120.686 121.223 -0.081 0.000 2.093 73 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 73 L C 2.532 179.335 176.870 -0.111 0.000 1.085 73 L CA 1.712 56.498 54.840 -0.089 0.000 0.755 73 L CB -0.873 41.133 42.059 -0.087 0.000 0.904 73 L HN 0.502 nan 8.230 nan 0.000 0.435 74 C N -0.541 118.691 119.300 -0.114 0.000 2.413 74 C HA -0.163 4.296 4.460 -0.002 0.000 0.276 74 C C 2.752 177.673 174.990 -0.116 0.000 1.236 74 C CA 0.777 59.719 59.018 -0.127 0.000 1.735 74 C CB -1.025 26.658 27.740 -0.094 0.000 2.031 74 C HN 0.464 nan 8.230 nan 0.000 0.474 75 R N 0.367 120.815 120.500 -0.087 0.000 2.189 75 R HA -0.093 4.246 4.340 -0.002 0.000 0.218 75 R C 1.980 178.234 176.300 -0.076 0.000 1.074 75 R CA 0.856 56.912 56.100 -0.073 0.000 0.991 75 R CB -0.229 30.038 30.300 -0.056 0.000 0.883 75 R HN 0.474 nan 8.270 nan 0.000 0.457 76 E N 0.453 120.603 120.200 -0.084 0.000 2.216 76 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 76 E C -0.174 176.367 176.600 -0.099 0.000 0.988 76 E CA 0.274 56.626 56.400 -0.080 0.000 0.834 76 E CB -0.023 29.634 29.700 -0.073 0.000 0.772 76 E HN 0.137 nan 8.360 nan 0.000 0.479 77 C N 2.890 122.111 119.300 -0.132 0.000 2.629 77 C HA 0.248 4.707 4.460 -0.002 0.000 0.410 77 C C -2.188 172.724 174.990 -0.130 0.000 1.339 77 C CA -2.012 56.908 59.018 -0.163 0.000 1.810 77 C CB -0.321 27.272 27.740 -0.246 0.000 2.549 77 C HN 0.248 nan 8.230 nan 0.000 0.589 78 P HA 0.093 nan 4.420 nan 0.000 0.263 78 P C -2.092 175.155 177.300 -0.088 0.000 1.175 78 P CA -0.683 62.367 63.100 -0.084 0.000 0.761 78 P CB 0.039 31.698 31.700 -0.069 0.000 0.794 79 P HA -0.139 nan 4.420 nan 0.000 0.219 79 P C 1.566 178.830 177.300 -0.060 0.000 1.146 79 P CA 1.180 64.242 63.100 -0.063 0.000 0.808 79 P CB 0.083 31.758 31.700 -0.043 0.000 0.779 80 R N 0.249 120.719 120.500 -0.050 0.000 2.073 80 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 80 R C 2.280 178.546 176.300 -0.056 0.000 1.134 80 R CA 1.820 57.897 56.100 -0.037 0.000 0.952 80 R CB -1.265 29.022 30.300 -0.022 0.000 0.850 80 R HN 0.176 nan 8.270 nan 0.000 0.433 81 Q N -0.423 119.324 119.800 -0.089 0.000 2.046 81 Q HA -0.134 4.205 4.340 -0.002 0.000 0.200 81 Q C 2.189 178.048 176.000 -0.235 0.000 0.975 81 Q CA 1.548 57.263 55.803 -0.146 0.000 0.836 81 Q CB -0.189 28.449 28.738 -0.167 0.000 0.896 81 Q HN 0.292 nan 8.270 nan 0.000 0.428 82 R N 0.296 120.667 120.500 -0.215 0.000 2.096 82 R HA -0.215 4.124 4.340 -0.002 0.000 0.240 82 R C 2.022 178.224 176.300 -0.163 0.000 1.139 82 R CA 1.572 57.534 56.100 -0.230 0.000 0.952 82 R CB -0.277 29.921 30.300 -0.170 0.000 0.854 82 R HN 0.237 nan 8.270 nan 0.000 0.436 83 A N 0.812 123.575 122.820 -0.095 0.000 1.898 83 A HA -0.111 4.209 4.320 -0.002 0.000 0.216 83 A C 2.031 179.604 177.584 -0.019 0.000 1.181 83 A CA 0.848 52.860 52.037 -0.042 0.000 0.620 83 A CB -0.458 18.532 19.000 -0.018 0.000 0.819 83 A HN 0.330 nan 8.150 nan 0.000 0.442 84 L N -0.067 121.142 121.223 -0.023 0.000 2.046 84 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 84 L C 2.341 179.240 176.870 0.049 0.000 1.077 84 L CA 1.750 56.636 54.840 0.076 0.000 0.747 84 L CB -0.624 41.504 42.059 0.116 0.000 0.896 84 L HN 0.351 nan 8.230 nan 0.000 0.432 85 R N -0.728 119.606 120.500 -0.277 0.000 2.313 85 R HA 0.070 4.409 4.340 -0.002 0.000 0.199 85 R C 0.032 176.308 176.300 -0.039 0.000 0.958 85 R CA -0.001 55.813 56.100 -0.477 0.000 1.047 85 R CB -0.057 29.664 30.300 -0.964 0.000 0.955 85 R HN 0.422 nan 8.270 nan 0.000 0.481 86 Q N 0.435 120.237 119.800 0.002 0.000 2.439 86 Q HA -0.206 4.134 4.340 -0.002 0.000 0.325 86 Q C -0.671 175.394 176.000 0.108 0.000 1.372 86 Q CA 0.489 56.336 55.803 0.074 0.000 0.909 86 Q CB -1.225 27.591 28.738 0.130 0.000 1.167 86 Q HN 0.420 nan 8.270 nan 0.000 0.418 87 M N 1.393 120.993 119.600 0.000 0.000 2.108 87 M HA 0.186 4.665 4.480 -0.002 0.000 0.354 87 M C -0.485 175.845 176.300 0.050 0.000 1.229 87 M CA 0.185 55.487 55.300 0.003 0.000 1.081 87 M CB 0.649 33.072 32.600 -0.295 0.000 1.606 87 M HN 0.044 nan 8.290 nan 0.000 0.467 88 E N 5.810 126.105 120.200 0.158 0.000 2.340 88 E HA 0.554 4.903 4.350 -0.002 0.000 0.273 88 E C -2.642 174.073 176.600 0.192 0.000 0.891 88 E CA -1.742 54.744 56.400 0.142 0.000 0.757 88 E CB 1.781 31.586 29.700 0.175 0.000 1.231 88 E HN 0.435 nan 8.360 nan 0.000 0.439 89 P HA 0.246 nan 4.420 nan 0.000 0.272 89 P C -0.638 176.769 177.300 0.178 0.000 1.223 89 P CA -0.012 63.096 63.100 0.013 0.000 0.784 89 P CB 0.149 31.840 31.700 -0.016 0.000 0.923 90 F N -1.288 118.737 119.950 0.124 0.000 2.631 90 F HA 0.719 5.245 4.527 -0.002 0.000 0.308 90 F C -2.980 172.833 175.800 0.021 0.000 1.097 90 F CA -2.947 55.121 58.000 0.113 0.000 0.952 90 F CB 0.845 40.003 39.000 0.263 0.000 1.307 90 F HN 0.102 nan 8.300 nan 0.000 0.450 91 P HA 0.211 nan 4.420 nan 0.000 0.276 91 P C -0.796 176.536 177.300 0.052 0.000 1.261 91 P CA -0.363 62.763 63.100 0.044 0.000 0.800 91 P CB 1.616 33.312 31.700 -0.005 0.000 1.066 92 L N 1.820 123.042 121.223 -0.003 0.000 2.490 92 L HA 0.145 4.484 4.340 -0.002 0.000 0.274 92 L C 0.206 177.034 176.870 -0.070 0.000 1.201 92 L CA 0.904 55.744 54.840 0.001 0.000 0.869 92 L CB -0.361 41.687 42.059 -0.018 0.000 1.123 92 L HN 0.331 nan 8.230 nan 0.000 0.484 93 R N 3.682 124.146 120.500 -0.060 0.000 2.673 93 R HA 0.689 5.028 4.340 -0.002 0.000 0.281 93 R C -1.625 174.625 176.300 -0.083 0.000 0.991 93 R CA -0.987 55.007 56.100 -0.178 0.000 0.896 93 R CB 2.249 32.371 30.300 -0.296 0.000 1.201 93 R HN 0.469 nan 8.270 nan 0.000 0.457 94 V N 3.576 123.357 119.914 -0.221 0.000 2.495 94 V HA 0.523 4.643 4.120 -0.002 0.000 0.298 94 V C -0.916 175.017 176.094 -0.268 0.000 1.031 94 V CA -0.582 61.660 62.300 -0.098 0.000 0.871 94 V CB 1.437 33.217 31.823 -0.072 0.000 0.988 94 V HN 0.529 nan 8.190 nan 0.000 0.432 95 F N 3.050 123.022 119.950 0.037 0.000 2.495 95 F HA 0.706 5.232 4.527 -0.002 0.000 0.327 95 F C -0.021 175.802 175.800 0.039 0.000 1.103 95 F CA -0.725 57.300 58.000 0.042 0.000 0.949 95 F CB 2.205 41.246 39.000 0.068 0.000 1.142 95 F HN 0.163 nan 8.300 nan 0.000 0.457 96 V N 3.084 123.114 119.914 0.195 0.000 2.555 96 V HA 0.306 4.425 4.120 -0.002 0.000 0.302 96 V C -0.494 175.684 176.094 0.141 0.000 1.038 96 V CA -1.280 61.098 62.300 0.130 0.000 0.887 96 V CB 1.644 33.504 31.823 0.061 0.000 0.991 96 V HN 0.825 nan 8.190 nan 0.000 0.434 97 N N 2.057 120.822 118.700 0.109 0.000 2.714 97 N HA -0.125 4.614 4.740 -0.002 0.000 0.252 97 N C -2.251 173.319 175.510 0.101 0.000 1.014 97 N CA 0.589 53.692 53.050 0.089 0.000 0.735 97 N CB -1.218 37.310 38.487 0.068 0.000 0.924 97 N HN 0.539 nan 8.380 nan 0.000 0.540 98 P HA 0.280 nan 4.420 nan 0.000 0.276 98 P C -0.183 177.130 177.300 0.021 0.000 1.244 98 P CA -0.211 62.938 63.100 0.082 0.000 0.801 98 P CB 1.174 32.889 31.700 0.025 0.000 1.006 99 S N 1.059 116.756 115.700 -0.006 0.000 2.568 99 S HA 0.701 5.170 4.470 -0.002 0.000 0.293 99 S C -0.842 173.723 174.600 -0.059 0.000 1.089 99 S CA -0.877 57.310 58.200 -0.022 0.000 0.945 99 S CB 1.365 64.561 63.200 -0.007 0.000 1.077 99 S HN 0.454 nan 8.310 nan 0.000 0.485 100 L N 1.552 122.738 121.223 -0.061 0.000 2.346 100 L HA 0.722 5.061 4.340 -0.002 0.000 0.274 100 L C -0.429 176.390 176.870 -0.085 0.000 1.007 100 L CA -0.730 54.058 54.840 -0.086 0.000 0.818 100 L CB 1.718 43.736 42.059 -0.069 0.000 1.284 100 L HN 0.930 nan 8.230 nan 0.000 0.424 101 R N 3.592 124.028 120.500 -0.107 0.000 2.534 101 R HA 0.603 4.942 4.340 -0.002 0.000 0.301 101 R C -1.694 174.504 176.300 -0.170 0.000 0.961 101 R CA -0.684 55.342 56.100 -0.123 0.000 0.871 101 R CB 1.917 32.157 30.300 -0.099 0.000 1.170 101 R HN 0.514 nan 8.270 nan 0.000 0.446 102 V N 6.768 126.535 119.914 -0.245 0.000 2.488 102 V HA 0.127 4.246 4.120 -0.002 0.000 0.277 102 V C 1.060 176.996 176.094 -0.263 0.000 1.046 102 V CA -0.026 62.059 62.300 -0.358 0.000 0.986 102 V CB 1.345 32.723 31.823 -0.743 0.000 0.989 102 V HN 0.831 nan 8.190 nan 0.000 0.475 103 L N 2.038 123.140 121.223 -0.202 0.000 2.388 103 L HA 0.372 4.711 4.340 -0.002 0.000 0.209 103 L C 0.451 177.252 176.870 -0.116 0.000 1.061 103 L CA 0.513 55.270 54.840 -0.139 0.000 0.834 103 L CB 0.366 42.358 42.059 -0.110 0.000 1.029 103 L HN 0.608 nan 8.230 nan 0.000 0.473 104 D N -0.439 119.899 120.400 -0.104 0.000 2.542 104 D HA 0.127 4.766 4.640 -0.002 0.000 0.252 104 D C 0.548 176.835 176.300 -0.021 0.000 1.222 104 D CA -0.143 53.828 54.000 -0.050 0.000 0.895 104 D CB 1.599 42.393 40.800 -0.010 0.000 1.207 104 D HN -0.028 nan 8.370 nan 0.000 0.558 105 S N 3.010 118.685 115.700 -0.040 0.000 2.593 105 S HA 0.042 4.512 4.470 -0.002 0.000 0.217 105 S C 1.056 175.804 174.600 0.246 0.000 0.966 105 S CA -0.477 57.755 58.200 0.052 0.000 0.914 105 S CB -0.023 63.118 63.200 -0.098 0.000 0.776 105 S HN 0.455 nan 8.310 nan 0.000 0.523 106 R N 1.311 121.895 120.500 0.140 0.000 2.623 106 R HA 0.244 4.583 4.340 -0.002 0.000 0.271 106 R C -0.724 175.657 176.300 0.134 0.000 1.043 106 R CA -0.084 56.082 56.100 0.110 0.000 1.083 106 R CB 0.213 30.552 30.300 0.065 0.000 0.974 106 R HN 0.380 nan 8.270 nan 0.000 0.436 107 L N 4.726 125.987 121.223 0.063 0.000 2.289 107 L HA 0.426 4.765 4.340 -0.002 0.000 0.285 107 L C -0.648 176.200 176.870 -0.037 0.000 1.049 107 L CA -0.958 53.872 54.840 -0.017 0.000 0.804 107 L CB 1.873 43.892 42.059 -0.066 0.000 1.195 107 L HN 0.421 nan 8.230 nan 0.000 0.428 108 V N 1.918 121.802 119.914 -0.050 0.000 2.540 108 V HA 0.463 4.582 4.120 -0.002 0.000 0.302 108 V C -0.147 175.861 176.094 -0.144 0.000 1.035 108 V CA -0.416 61.840 62.300 -0.073 0.000 0.873 108 V CB 2.243 34.105 31.823 0.066 0.000 0.992 108 V HN 0.754 nan 8.190 nan 0.000 0.428 109 T N 5.469 119.825 114.554 -0.329 0.000 2.812 109 T HA 0.776 5.125 4.350 -0.002 0.000 0.282 109 T C -1.055 173.331 174.700 -0.523 0.000 0.990 109 T CA -0.127 61.808 62.100 -0.275 0.000 0.960 109 T CB 0.672 69.427 68.868 -0.188 0.000 0.948 109 T HN 0.332 nan 8.240 nan 0.000 0.438 110 F N 2.182 122.198 119.950 0.109 0.000 2.662 110 F HA 0.520 5.046 4.527 -0.001 0.000 0.312 110 F C -2.516 173.378 175.800 0.156 0.000 1.113 110 F CA -2.472 55.633 58.000 0.174 0.000 0.951 110 F CB 1.523 40.742 39.000 0.365 0.000 1.344 110 F HN 0.278 nan 8.300 nan 0.000 0.462 111 P HA 0.187 nan 4.420 nan 0.000 0.271 111 P C -1.281 176.156 177.300 0.229 0.000 1.216 111 P CA -0.017 63.226 63.100 0.238 0.000 0.771 111 P CB 0.771 32.582 31.700 0.184 0.000 0.864 112 E N 1.321 121.560 120.200 0.064 0.000 2.367 112 E HA 0.650 4.999 4.350 -0.002 0.000 0.273 112 E C -0.711 175.650 176.600 -0.398 0.000 0.903 112 E CA -0.935 55.413 56.400 -0.087 0.000 0.764 112 E CB 1.664 31.303 29.700 -0.101 0.000 1.252 112 E HN 0.508 nan 8.360 nan 0.000 0.446 113 G N 0.469 109.033 108.800 -0.395 0.000 3.016 113 G HA2 0.625 4.584 3.960 -0.002 0.000 0.270 113 G HA3 0.625 4.584 3.960 -0.002 0.000 0.270 113 G C -1.247 173.409 174.900 -0.406 0.000 1.352 113 G CA -0.368 44.444 45.100 -0.481 0.000 1.060 113 G HN 0.580 nan 8.290 nan 0.000 0.538 114 C N -0.398 118.857 119.300 -0.075 0.000 2.947 114 C HA 0.358 4.817 4.460 -0.002 0.000 0.401 114 C C 1.031 176.168 174.990 0.244 0.000 1.019 114 C CA -0.736 58.425 59.018 0.238 0.000 1.230 114 C CB 1.535 29.602 27.740 0.546 0.000 1.644 114 C HN 0.865 nan 8.230 nan 0.000 0.523 115 E N 0.604 120.918 120.200 0.189 0.000 2.273 115 E HA -0.132 4.217 4.350 -0.002 0.000 0.198 115 E C 1.525 178.232 176.600 0.178 0.000 1.002 115 E CA 1.210 57.699 56.400 0.148 0.000 0.828 115 E CB 0.120 29.875 29.700 0.092 0.000 0.747 115 E HN 0.666 nan 8.360 nan 0.000 0.491 116 S N 0.035 115.877 115.700 0.237 0.000 2.605 116 S HA 0.090 4.559 4.470 -0.002 0.000 0.217 116 S C 0.622 175.388 174.600 0.276 0.000 0.958 116 S CA -0.074 58.261 58.200 0.225 0.000 0.919 116 S CB 0.660 63.993 63.200 0.221 0.000 0.780 116 S HN -0.063 nan 8.310 nan 0.000 0.507 117 V N 2.005 122.133 119.914 0.357 0.000 2.468 117 V HA 0.433 4.552 4.120 -0.002 0.000 0.256 117 V C 0.298 176.667 176.094 0.459 0.000 0.998 117 V CA -0.991 61.557 62.300 0.414 0.000 1.114 117 V CB -0.004 32.143 31.823 0.540 0.000 1.378 117 V HN 0.386 nan 8.190 nan 0.000 0.573 118 A N 1.077 124.096 122.820 0.332 0.000 2.567 118 A HA 0.469 4.788 4.320 -0.002 0.000 0.240 118 A C 1.588 179.298 177.584 0.209 0.000 1.053 118 A CA 1.216 53.397 52.037 0.239 0.000 0.755 118 A CB -0.239 18.863 19.000 0.169 0.000 0.978 118 A HN 2.021 nan 8.150 nan 0.000 0.507 119 G N 0.531 109.355 108.800 0.040 0.000 2.157 119 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.239 119 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.239 119 G C -0.155 174.379 174.900 -0.609 0.000 0.982 119 G CA 0.322 45.267 45.100 -0.258 0.000 0.650 119 G HN 0.805 nan 8.290 nan 0.000 0.527 120 F N -0.495 119.434 119.950 -0.035 0.000 2.593 120 F HA 0.856 5.382 4.527 -0.001 0.000 0.320 120 F C 0.413 176.139 175.800 -0.123 0.000 1.060 120 F CA -1.086 56.794 58.000 -0.200 0.000 0.940 120 F CB 1.839 40.664 39.000 -0.291 0.000 1.268 120 F HN -0.000 nan 8.300 nan 0.000 0.475 121 L N 1.388 122.602 121.223 -0.016 0.000 2.350 121 L HA 0.972 5.311 4.340 -0.002 0.000 0.260 121 L C -0.892 176.071 176.870 0.154 0.000 1.015 121 L CA -1.010 53.837 54.840 0.012 0.000 0.821 121 L CB 2.251 44.301 42.059 -0.014 0.000 1.370 121 L HN 0.776 nan 8.230 nan 0.000 0.416 122 A N 0.193 123.187 122.820 0.290 0.000 2.612 122 A HA 0.587 4.906 4.320 -0.002 0.000 0.293 122 A C -1.308 176.434 177.584 0.263 0.000 1.075 122 A CA -0.478 51.770 52.037 0.351 0.000 0.680 122 A CB 1.223 20.587 19.000 0.607 0.000 1.279 122 A HN 0.644 nan 8.150 nan 0.000 0.411 123 C N 0.854 120.276 119.300 0.203 0.000 2.653 123 C HA 0.521 4.980 4.460 -0.002 0.000 0.421 123 C C 0.294 175.371 174.990 0.146 0.000 1.334 123 C CA 0.095 59.205 59.018 0.153 0.000 1.885 123 C CB -0.485 27.312 27.740 0.095 0.000 2.645 123 C HN 0.535 nan 8.230 nan 0.000 0.601 124 V N 6.110 126.091 119.914 0.112 0.000 2.569 124 V HA 0.353 4.473 4.120 -0.002 0.000 0.301 124 V C -2.321 173.768 176.094 -0.009 0.000 1.044 124 V CA -1.308 61.036 62.300 0.074 0.000 0.874 124 V CB 1.965 33.858 31.823 0.117 0.000 1.002 124 V HN 0.690 nan 8.190 nan 0.000 0.424 125 P HA 0.406 nan 4.420 nan 0.000 0.271 125 P C -0.748 176.421 177.300 -0.217 0.000 1.220 125 P CA -0.232 62.789 63.100 -0.132 0.000 0.768 125 P CB 0.667 32.277 31.700 -0.150 0.000 0.848 126 R N 2.178 122.545 120.500 -0.222 0.000 2.808 126 R HA 0.469 4.808 4.340 -0.002 0.000 0.272 126 R C -0.055 176.080 176.300 -0.274 0.000 0.995 126 R CA -0.982 54.930 56.100 -0.314 0.000 0.917 126 R CB 0.926 31.126 30.300 -0.167 0.000 1.217 126 R HN 0.374 nan 8.270 nan 0.000 0.471 127 F N 1.084 121.009 119.950 -0.042 0.000 2.506 127 F HA -0.043 4.483 4.527 -0.002 0.000 0.351 127 F C 2.148 177.926 175.800 -0.038 0.000 1.136 127 F CA -0.052 57.923 58.000 -0.042 0.000 1.298 127 F CB 0.672 39.638 39.000 -0.057 0.000 1.145 127 F HN 0.482 nan 8.300 nan 0.000 0.593 128 Q N 2.400 122.316 119.800 0.193 0.000 2.119 128 Q HA 0.097 4.436 4.340 -0.002 0.000 0.201 128 Q C -0.371 175.661 176.000 0.053 0.000 0.972 128 Q CA 1.339 57.203 55.803 0.102 0.000 0.847 128 Q CB 0.171 28.960 28.738 0.085 0.000 0.903 128 Q HN 0.669 nan 8.270 nan 0.000 0.433 129 A N -0.705 122.135 122.820 0.033 0.000 2.520 129 A HA 0.676 4.996 4.320 -0.002 0.000 0.298 129 A C -1.226 176.308 177.584 -0.084 0.000 1.051 129 A CA -0.181 51.827 52.037 -0.047 0.000 0.690 129 A CB 1.574 20.540 19.000 -0.058 0.000 1.281 129 A HN 0.456 nan 8.150 nan 0.000 0.402 130 V N -0.633 119.193 119.914 -0.147 0.000 3.206 130 V HA 0.908 5.027 4.120 -0.002 0.000 0.305 130 V C -1.163 174.797 176.094 -0.222 0.000 1.257 130 V CA -0.802 61.398 62.300 -0.167 0.000 1.057 130 V CB 1.578 33.320 31.823 -0.135 0.000 1.075 130 V HN 1.385 nan 8.190 nan 0.000 0.443 131 Q N 1.734 121.419 119.800 -0.192 0.000 2.375 131 Q HA 0.804 5.143 4.340 -0.002 0.000 0.271 131 Q C -1.216 174.676 176.000 -0.181 0.000 1.074 131 Q CA -0.703 54.983 55.803 -0.195 0.000 0.808 131 Q CB 2.954 31.619 28.738 -0.121 0.000 1.327 131 Q HN 0.999 nan 8.270 nan 0.000 0.441 132 I N 2.177 122.620 120.570 -0.212 0.000 2.404 132 I HA 0.560 4.729 4.170 -0.002 0.000 0.293 132 I C -1.150 174.868 176.117 -0.164 0.000 0.992 132 I CA -0.529 60.606 61.300 -0.275 0.000 1.149 132 I CB 1.690 39.374 38.000 -0.527 0.000 1.315 132 I HN 0.939 nan 8.210 nan 0.000 0.446 133 S N 5.265 120.925 115.700 -0.067 0.000 2.521 133 S HA 1.004 5.473 4.470 -0.002 0.000 0.295 133 S C -0.437 174.272 174.600 0.181 0.000 1.098 133 S CA -0.317 57.950 58.200 0.110 0.000 0.999 133 S CB 1.888 65.131 63.200 0.072 0.000 1.034 133 S HN 1.094 nan 8.310 nan 0.000 0.483 134 G N 1.088 110.102 108.800 0.356 0.000 2.428 134 G HA2 0.474 4.433 3.960 -0.002 0.000 0.305 134 G HA3 0.474 4.433 3.960 -0.002 0.000 0.305 134 G C -1.961 173.087 174.900 0.246 0.000 1.260 134 G CA -0.994 44.301 45.100 0.326 0.000 0.853 134 G HN 0.789 nan 8.290 nan 0.000 0.480 135 L N 1.202 122.519 121.223 0.157 0.000 2.322 135 L HA 0.426 4.765 4.340 -0.002 0.000 0.279 135 L C 0.189 177.023 176.870 -0.060 0.000 1.036 135 L CA -0.928 53.936 54.840 0.039 0.000 0.807 135 L CB 1.655 43.734 42.059 0.034 0.000 1.226 135 L HN 0.870 nan 8.230 nan 0.000 0.433 136 D N 2.233 122.557 120.400 -0.126 0.000 2.363 136 D HA 0.096 4.735 4.640 -0.002 0.000 0.240 136 D C -1.891 174.359 176.300 -0.082 0.000 1.236 136 D CA -1.211 52.691 54.000 -0.164 0.000 0.927 136 D CB 0.328 41.019 40.800 -0.183 0.000 1.150 136 D HN 0.225 nan 8.370 nan 0.000 0.458 137 P HA -0.170 nan 4.420 nan 0.000 0.219 137 P C 0.499 177.781 177.300 -0.031 0.000 1.146 137 P CA 1.049 64.125 63.100 -0.040 0.000 0.808 137 P CB 0.024 31.700 31.700 -0.040 0.000 0.779 138 N N -1.044 117.632 118.700 -0.040 0.000 2.416 138 N HA 0.006 4.745 4.740 -0.002 0.000 0.177 138 N C 1.516 177.012 175.510 -0.023 0.000 1.036 138 N CA 1.513 54.545 53.050 -0.030 0.000 0.901 138 N CB -0.203 38.263 38.487 -0.034 0.000 0.976 138 N HN 0.237 nan 8.380 nan 0.000 0.444 139 G N 0.191 108.975 108.800 -0.026 0.000 2.159 139 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.170 139 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.170 139 G C -0.363 174.530 174.900 -0.011 0.000 1.007 139 G CA -0.487 44.605 45.100 -0.013 0.000 0.672 139 G HN 0.142 nan 8.290 nan 0.000 0.507 140 E N 0.395 120.581 120.200 -0.023 0.000 2.313 140 E HA 0.352 4.701 4.350 -0.002 0.000 0.276 140 E C 0.358 176.952 176.600 -0.010 0.000 1.031 140 E CA -0.434 55.955 56.400 -0.018 0.000 0.857 140 E CB 1.404 31.086 29.700 -0.030 0.000 1.040 140 E HN 0.353 nan 8.360 nan 0.000 0.408 141 Q N 1.844 121.652 119.800 0.013 0.000 2.296 141 Q HA 0.204 4.543 4.340 -0.002 0.000 0.262 141 Q C -1.246 174.786 176.000 0.054 0.000 0.981 141 Q CA -0.106 55.722 55.803 0.041 0.000 0.905 141 Q CB 0.715 29.479 28.738 0.044 0.000 1.186 141 Q HN 0.215 nan 8.270 nan 0.000 0.399 142 V N 4.721 124.697 119.914 0.103 0.000 2.588 142 V HA 0.533 4.652 4.120 -0.002 0.000 0.304 142 V C -0.818 175.443 176.094 0.279 0.000 1.042 142 V CA -0.932 61.450 62.300 0.137 0.000 0.877 142 V CB 2.134 33.979 31.823 0.037 0.000 0.996 142 V HN 0.586 nan 8.190 nan 0.000 0.425 143 V N 3.673 123.732 119.914 0.240 0.000 2.409 143 V HA 0.454 4.573 4.120 -0.002 0.000 0.291 143 V C -1.141 175.149 176.094 0.326 0.000 1.020 143 V CA -0.464 61.978 62.300 0.237 0.000 0.848 143 V CB 1.741 33.642 31.823 0.131 0.000 0.990 143 V HN 0.914 nan 8.190 nan 0.000 0.430 144 W N 5.710 127.075 121.300 0.109 0.000 2.411 144 W HA 0.554 5.213 4.660 -0.003 0.000 0.317 144 W C -0.367 176.136 176.519 -0.027 0.000 1.030 144 W CA -0.888 56.503 57.345 0.077 0.000 1.239 144 W CB 1.382 30.948 29.460 0.177 0.000 1.304 144 W HN 0.618 nan 8.180 nan 0.000 0.437 145 Q N 4.693 124.365 119.800 -0.214 0.000 2.293 145 Q HA 0.754 5.093 4.340 -0.002 0.000 0.261 145 Q C -1.140 174.519 176.000 -0.568 0.000 0.960 145 Q CA -0.320 55.287 55.803 -0.326 0.000 0.882 145 Q CB 1.556 30.220 28.738 -0.124 0.000 1.275 145 Q HN 0.586 nan 8.270 nan 0.000 0.445 146 A N 2.360 124.820 122.820 -0.600 0.000 2.609 146 A HA 0.773 5.092 4.320 -0.002 0.000 0.291 146 A C -1.262 176.124 177.584 -0.330 0.000 1.096 146 A CA -0.356 51.336 52.037 -0.575 0.000 0.684 146 A CB 1.750 20.063 19.000 -1.145 0.000 1.282 146 A HN 0.848 nan 8.150 nan 0.000 0.412 147 S N -0.659 114.925 115.700 -0.194 0.000 2.740 147 S HA 0.921 5.390 4.470 -0.002 0.000 0.300 147 S C 0.754 175.349 174.600 -0.009 0.000 1.147 147 S CA 0.291 58.444 58.200 -0.079 0.000 0.871 147 S CB 0.814 63.999 63.200 -0.025 0.000 1.173 147 S HN 2.818 nan 8.310 nan 0.000 0.510 148 G N 0.972 109.807 108.800 0.058 0.000 2.596 148 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.295 148 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.295 148 G C 0.665 175.672 174.900 0.179 0.000 1.240 148 G CA 0.486 45.679 45.100 0.156 0.000 0.985 148 G HN 0.945 nan 8.290 nan 0.000 0.555 149 W N 1.483 122.811 121.300 0.046 0.000 2.358 149 W HA 0.002 4.662 4.660 0.000 0.000 0.303 149 W C 2.904 179.485 176.519 0.102 0.000 1.208 149 W CA 2.762 60.143 57.345 0.060 0.000 1.274 149 W CB -0.641 28.845 29.460 0.043 0.000 1.138 149 W HN 0.805 nan 8.180 nan 0.000 0.515 150 A N 0.771 123.731 122.820 0.234 0.000 1.908 150 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 150 A C 2.097 179.543 177.584 -0.230 0.000 1.181 150 A CA 2.689 54.733 52.037 0.011 0.000 0.627 150 A CB -1.309 17.548 19.000 -0.238 0.000 0.818 150 A HN 0.274 nan 8.150 nan 0.000 0.445 151 A N -0.297 122.392 122.820 -0.218 0.000 1.940 151 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 151 A C 2.241 179.721 177.584 -0.172 0.000 1.176 151 A CA 1.857 53.763 52.037 -0.219 0.000 0.631 151 A CB -0.511 18.409 19.000 -0.133 0.000 0.814 151 A HN 0.612 nan 8.150 nan 0.000 0.446 152 R N -0.314 120.055 120.500 -0.218 0.000 2.073 152 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 152 R C 1.787 177.930 176.300 -0.261 0.000 1.134 152 R CA 1.822 57.739 56.100 -0.304 0.000 0.952 152 R CB -0.315 29.607 30.300 -0.630 0.000 0.850 152 R HN 0.425 nan 8.270 nan 0.000 0.433 153 I N 1.177 121.581 120.570 -0.277 0.000 2.286 153 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 153 I C 2.407 178.538 176.117 0.023 0.000 1.115 153 I CA 1.223 62.469 61.300 -0.090 0.000 1.392 153 I CB -0.953 37.086 38.000 0.065 0.000 1.065 153 I HN 0.280 nan 8.210 nan 0.000 0.418 154 I N 0.585 121.132 120.570 -0.039 0.000 2.163 154 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 154 I C 2.682 178.790 176.117 -0.015 0.000 1.085 154 I CA 1.454 62.731 61.300 -0.039 0.000 1.347 154 I CB -0.328 37.565 38.000 -0.179 0.000 1.044 154 I HN 0.314 nan 8.210 nan 0.000 0.408 155 Q N -0.573 119.210 119.800 -0.029 0.000 2.084 155 Q HA -0.284 4.055 4.340 -0.002 0.000 0.202 155 Q C 2.140 178.146 176.000 0.010 0.000 0.978 155 Q CA 1.943 57.743 55.803 -0.006 0.000 0.844 155 Q CB -0.314 28.415 28.738 -0.015 0.000 0.898 155 Q HN 0.578 nan 8.270 nan 0.000 0.426 156 H N 0.563 119.596 119.070 -0.062 0.000 2.321 156 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 156 H C 1.766 177.106 175.328 0.020 0.000 1.087 156 H CA 1.651 57.670 56.048 -0.049 0.000 1.319 156 H CB 0.373 30.107 29.762 -0.047 0.000 1.379 156 H HN 0.130 nan 8.280 nan 0.000 0.501 157 E N 0.116 120.483 120.200 0.279 0.000 2.107 157 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 157 E C 2.257 178.953 176.600 0.160 0.000 0.982 157 E CA 0.622 57.197 56.400 0.291 0.000 0.809 157 E CB -0.173 29.674 29.700 0.246 0.000 0.756 157 E HN 0.567 nan 8.360 nan 0.000 0.459 158 M N 1.119 120.761 119.600 0.070 0.000 2.159 158 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 158 M C 1.446 177.753 176.300 0.011 0.000 1.063 158 M CA 1.230 56.548 55.300 0.030 0.000 1.110 158 M CB -0.889 31.708 32.600 -0.006 0.000 1.374 158 M HN -0.032 nan 8.290 nan 0.000 0.411 159 D N -0.553 119.818 120.400 -0.048 0.000 2.123 159 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 159 D C 1.970 178.210 176.300 -0.100 0.000 0.992 159 D CA 1.122 55.053 54.000 -0.114 0.000 0.833 159 D CB -0.399 40.263 40.800 -0.231 0.000 0.954 159 D HN 0.376 nan 8.370 nan 0.000 0.455 160 H N -0.046 118.996 119.070 -0.048 0.000 2.422 160 H HA -0.028 4.527 4.556 -0.002 0.000 0.298 160 H C 2.085 177.416 175.328 0.006 0.000 1.098 160 H CA 0.690 56.730 56.048 -0.014 0.000 1.315 160 H CB -0.103 29.676 29.762 0.027 0.000 1.382 160 H HN 0.223 nan 8.280 nan 0.000 0.523 161 L N 0.209 121.511 121.223 0.132 0.000 2.492 161 L HA -0.063 4.276 4.340 -0.002 0.000 0.223 161 L C 1.484 178.385 176.870 0.051 0.000 1.132 161 L CA 0.512 55.404 54.840 0.086 0.000 0.850 161 L CB 0.029 42.132 42.059 0.074 0.000 0.966 161 L HN 0.111 nan 8.230 nan 0.000 0.454 162 Q N -0.028 119.791 119.800 0.031 0.000 2.247 162 Q HA 0.191 4.530 4.340 -0.002 0.000 0.204 162 Q C 1.242 177.245 176.000 0.005 0.000 0.872 162 Q CA 0.595 56.405 55.803 0.012 0.000 0.951 162 Q CB 1.094 29.830 28.738 -0.003 0.000 1.099 162 Q HN 0.483 nan 8.270 nan 0.000 0.501 163 G N 0.930 109.741 108.800 0.019 0.000 2.136 163 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.242 163 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.242 163 G C 0.069 174.956 174.900 -0.021 0.000 0.989 163 G CA 0.241 45.350 45.100 0.016 0.000 0.682 163 G HN 0.407 nan 8.290 nan 0.000 0.522 164 C N 0.901 120.163 119.300 -0.064 0.000 2.355 164 C HA 0.873 5.333 4.460 -0.002 0.000 0.332 164 C C 0.574 175.431 174.990 -0.222 0.000 1.255 164 C CA -0.815 58.132 59.018 -0.119 0.000 1.792 164 C CB 0.175 27.846 27.740 -0.116 0.000 2.300 164 C HN 0.437 nan 8.230 nan 0.000 0.515 165 L N 5.319 126.425 121.223 -0.195 0.000 2.303 165 L HA 0.511 4.850 4.340 -0.002 0.000 0.266 165 L C 0.889 177.656 176.870 -0.171 0.000 1.011 165 L CA -0.754 53.955 54.840 -0.218 0.000 0.818 165 L CB 1.528 43.519 42.059 -0.114 0.000 1.326 165 L HN 0.871 nan 8.230 nan 0.000 0.435 166 F N 0.789 120.626 119.950 -0.188 0.000 2.269 166 F HA -0.120 4.407 4.527 -0.001 0.000 0.301 166 F C 1.915 177.698 175.800 -0.028 0.000 1.082 166 F CA 0.992 58.941 58.000 -0.085 0.000 1.360 166 F CB -0.603 38.426 39.000 0.049 0.000 1.041 166 F HN 0.406 nan 8.300 nan 0.000 0.512 167 I N -1.163 118.880 120.570 -0.879 0.000 2.850 167 I HA -0.136 4.033 4.170 -0.002 0.000 0.266 167 I C 0.850 176.758 176.117 -0.348 0.000 1.257 167 I CA 1.218 62.107 61.300 -0.684 0.000 1.465 167 I CB -0.744 36.839 38.000 -0.695 0.000 1.091 167 I HN 0.020 nan 8.210 nan 0.000 0.467 168 D N 1.641 121.893 120.400 -0.247 0.000 2.348 168 D HA 0.013 4.652 4.640 -0.002 0.000 0.211 168 D C 1.608 177.834 176.300 -0.124 0.000 0.998 168 D CA 0.772 54.671 54.000 -0.168 0.000 0.873 168 D CB 0.214 40.932 40.800 -0.137 0.000 0.925 168 D HN 0.535 nan 8.370 nan 0.000 0.524 169 K N -0.152 120.187 120.400 -0.102 0.000 2.481 169 K HA 0.193 4.512 4.320 -0.002 0.000 0.210 169 K C 0.873 177.455 176.600 -0.030 0.000 1.161 169 K CA -0.138 56.110 56.287 -0.066 0.000 1.023 169 K CB 0.993 33.457 32.500 -0.061 0.000 0.971 169 K HN 0.150 nan 8.250 nan 0.000 0.577 170 M N 0.527 120.122 119.600 -0.008 0.000 2.198 170 M HA 0.181 4.660 4.480 -0.002 0.000 0.315 170 M C -0.031 176.283 176.300 0.023 0.000 1.134 170 M CA 0.187 55.525 55.300 0.063 0.000 1.171 170 M CB 0.356 33.036 32.600 0.132 0.000 1.413 170 M HN -0.237 nan 8.290 nan 0.000 0.467 171 D N 1.418 121.850 120.400 0.053 0.000 2.402 171 D HA 0.106 4.745 4.640 -0.002 0.000 0.235 171 D C 1.046 177.381 176.300 0.057 0.000 1.226 171 D CA 0.066 54.087 54.000 0.034 0.000 0.918 171 D CB 0.732 41.552 40.800 0.033 0.000 1.043 171 D HN 0.759 nan 8.370 nan 0.000 0.506 172 S N 3.965 119.672 115.700 0.012 0.000 2.440 172 S HA -0.181 4.288 4.470 -0.002 0.000 0.238 172 S C 1.614 176.245 174.600 0.051 0.000 1.010 172 S CA 0.550 58.750 58.200 0.000 0.000 0.972 172 S CB -0.128 63.019 63.200 -0.090 0.000 0.774 172 S HN 0.517 nan 8.310 nan 0.000 0.501 173 R N 1.132 121.655 120.500 0.039 0.000 2.316 173 R HA 0.027 4.366 4.340 -0.002 0.000 0.202 173 R C 1.711 178.055 176.300 0.073 0.000 1.029 173 R CA 1.332 57.456 56.100 0.041 0.000 1.018 173 R CB -0.423 29.886 30.300 0.015 0.000 0.888 173 R HN 0.785 nan 8.270 nan 0.000 0.471 174 T N -2.941 111.681 114.554 0.113 0.000 3.092 174 T HA 0.101 4.450 4.350 -0.002 0.000 0.258 174 T C 0.246 175.063 174.700 0.196 0.000 1.031 174 T CA -0.523 61.654 62.100 0.128 0.000 0.925 174 T CB -0.150 68.785 68.868 0.113 0.000 1.036 174 T HN 0.002 nan 8.240 nan 0.000 0.544 175 F N 3.001 122.994 119.950 0.071 0.000 2.529 175 F HA 0.481 5.007 4.527 -0.001 0.000 0.365 175 F C 0.355 176.233 175.800 0.130 0.000 1.102 175 F CA 0.554 58.627 58.000 0.122 0.000 1.271 175 F CB 0.801 39.832 39.000 0.052 0.000 1.120 175 F HN 0.129 nan 8.300 nan 0.000 0.579 176 T N 5.986 120.386 114.554 -0.258 0.000 2.932 176 T HA 0.260 4.609 4.350 -0.002 0.000 0.318 176 T C -0.864 173.702 174.700 -0.223 0.000 1.265 176 T CA -1.012 61.012 62.100 -0.128 0.000 1.036 176 T CB 0.641 69.488 68.868 -0.035 0.000 1.209 176 T HN 0.652 nan 8.240 nan 0.000 0.484 177 N N 1.728 120.276 118.700 -0.254 0.000 2.441 177 N HA 0.036 4.776 4.740 -0.002 0.000 0.251 177 N C 1.947 177.140 175.510 -0.528 0.000 1.242 177 N CA 0.425 53.052 53.050 -0.705 0.000 0.898 177 N CB 1.522 39.324 38.487 -1.142 0.000 1.100 177 N HN 0.615 nan 8.380 nan 0.000 0.443 178 V N 1.017 120.633 119.914 -0.497 0.000 2.720 178 V HA -0.205 3.914 4.120 -0.002 0.000 0.256 178 V C 1.493 177.504 176.094 -0.138 0.000 1.082 178 V CA 1.277 63.437 62.300 -0.233 0.000 1.101 178 V CB -1.307 30.424 31.823 -0.153 0.000 0.693 178 V HN 0.736 nan 8.190 nan 0.000 0.479 179 Y N -2.746 117.499 120.300 -0.091 0.000 2.529 179 Y HA 0.443 4.991 4.550 -0.002 0.000 0.290 179 Y C 0.838 176.604 175.900 -0.223 0.000 1.177 179 Y CA -1.998 56.013 58.100 -0.148 0.000 1.305 179 Y CB -0.983 37.367 38.460 -0.184 0.000 1.047 179 Y HN 0.321 nan 8.280 nan 0.000 0.522 180 W N 3.147 124.380 121.300 -0.110 0.000 2.573 180 W HA 0.636 5.295 4.660 -0.002 0.000 0.326 180 W C -0.289 176.208 176.519 -0.036 0.000 1.049 180 W CA -1.118 56.215 57.345 -0.020 0.000 1.220 180 W CB 1.608 31.026 29.460 -0.070 0.000 1.373 180 W HN -0.081 nan 8.180 nan 0.000 0.507 181 M N 1.301 121.058 119.600 0.263 0.000 2.520 181 M HA 0.532 5.011 4.480 -0.002 0.000 0.280 181 M C -1.497 174.902 176.300 0.165 0.000 1.232 181 M CA -1.138 54.257 55.300 0.158 0.000 0.892 181 M CB 2.097 34.739 32.600 0.069 0.000 1.728 181 M HN 0.242 nan 8.290 nan 0.000 0.475 182 K N 2.052 122.524 120.400 0.119 0.000 2.322 182 K HA 0.579 4.898 4.320 -0.002 0.000 0.283 182 K C -0.443 176.199 176.600 0.068 0.000 1.042 182 K CA -0.437 55.908 56.287 0.096 0.000 0.958 182 K CB 1.488 34.035 32.500 0.078 0.000 0.984 182 K HN 0.600 nan 8.250 nan 0.000 0.473 183 V N -0.311 119.640 119.914 0.061 0.000 3.102 183 V HA 0.447 4.566 4.120 -0.002 0.000 0.312 183 V C -0.619 175.496 176.094 0.035 0.000 1.135 183 V CA -1.326 60.998 62.300 0.040 0.000 1.022 183 V CB 1.954 33.795 31.823 0.031 0.000 1.056 183 V HN 0.573 nan 8.190 nan 0.000 0.436 184 N N 2.306 121.021 118.700 0.024 0.000 2.488 184 N HA 0.305 5.044 4.740 -0.002 0.000 0.274 184 N C -0.369 175.153 175.510 0.019 0.000 1.111 184 N CA -0.098 52.965 53.050 0.021 0.000 0.974 184 N CB 0.747 39.243 38.487 0.014 0.000 1.089 184 N HN 0.797 nan 8.380 nan 0.000 0.465 185 D N 0.000 120.412 120.400 0.021 0.000 6.856 185 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 185 D CA 0.000 54.011 54.000 0.018 0.000 0.868 185 D CB 0.000 40.812 40.800 0.020 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683