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 1sdy_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASEPTTVSY EIANSPNAER GFHIHEFGDA DATA SEQUENCE TNGcVSAGPH FNPFKKTHGA PTDEVRHVGD MGNVKTDENG VAKGSFKDSL DATA SEQUENCE IKLIGPTSVV GRSVVIHAGQ DDLGKGDTEE SLKTGNAGPR PAcGVIGLTN 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.115 176.094 0.036 0.000 1.182 2 V CA 0.000 62.312 62.300 0.021 0.000 1.235 2 V CB 0.000 31.830 31.823 0.012 0.000 1.184 3 Q N 2.178 122.000 119.800 0.036 0.000 2.321 3 Q HA 0.896 5.235 4.340 -0.001 0.000 0.270 3 Q C -0.400 175.635 176.000 0.059 0.000 1.032 3 Q CA -0.031 55.806 55.803 0.057 0.000 0.784 3 Q CB 2.358 31.121 28.738 0.042 0.000 1.264 3 Q HN 1.247 nan 8.270 nan 0.000 0.448 4 A N 1.476 124.360 122.820 0.105 0.000 2.423 4 A HA 0.950 5.270 4.320 -0.001 0.000 0.304 4 A C -1.319 176.389 177.584 0.207 0.000 1.104 4 A CA -0.822 51.270 52.037 0.091 0.000 0.757 4 A CB 1.912 20.908 19.000 -0.007 0.000 1.313 4 A HN 0.634 nan 8.150 nan 0.000 0.423 5 V N -0.630 119.385 119.914 0.167 0.000 3.159 5 V HA 0.914 5.033 4.120 -0.001 0.000 0.308 5 V C -1.024 175.185 176.094 0.192 0.000 1.190 5 V CA 0.065 62.493 62.300 0.214 0.000 1.037 5 V CB 2.095 33.989 31.823 0.118 0.000 1.060 5 V HN 2.178 nan 8.190 nan 0.000 0.437 6 A N 3.869 126.820 122.820 0.217 0.000 2.381 6 A HA 0.781 5.100 4.320 -0.001 0.000 0.299 6 A C -1.251 176.408 177.584 0.125 0.000 1.049 6 A CA -0.463 51.671 52.037 0.163 0.000 0.715 6 A CB 1.760 20.884 19.000 0.206 0.000 1.222 6 A HN 1.213 nan 8.150 nan 0.000 0.428 7 V N 3.481 123.445 119.914 0.084 0.000 2.385 7 V HA 0.262 4.381 4.120 -0.001 0.000 0.269 7 V C -0.404 175.725 176.094 0.059 0.000 1.043 7 V CA -0.259 62.081 62.300 0.066 0.000 0.906 7 V CB 0.857 32.708 31.823 0.046 0.000 0.995 7 V HN 0.718 nan 8.190 nan 0.000 0.467 8 L N 7.823 129.084 121.223 0.063 0.000 2.260 8 L HA 0.514 4.853 4.340 -0.001 0.000 0.289 8 L C 0.244 177.133 176.870 0.031 0.000 1.057 8 L CA 0.460 55.332 54.840 0.053 0.000 0.811 8 L CB 0.585 42.689 42.059 0.075 0.000 1.184 8 L HN 0.540 nan 8.230 nan 0.000 0.429 9 K N 2.464 122.875 120.400 0.019 0.000 2.444 9 K HA 0.953 5.272 4.320 -0.001 0.000 0.252 9 K C -0.203 176.397 176.600 0.000 0.000 0.993 9 K CA -0.782 55.511 56.287 0.010 0.000 0.847 9 K CB 2.384 34.890 32.500 0.010 0.000 1.340 9 K HN 0.615 nan 8.250 nan 0.000 0.446 10 G N -0.055 108.745 108.800 -0.001 0.000 2.428 10 G HA2 0.202 4.161 3.960 -0.001 0.000 0.305 10 G HA3 0.202 4.161 3.960 -0.001 0.000 0.305 10 G C -1.488 173.411 174.900 -0.002 0.000 1.260 10 G CA -0.450 44.647 45.100 -0.005 0.000 0.853 10 G HN 0.401 nan 8.290 nan 0.000 0.480 11 D N 0.657 121.056 120.400 -0.002 0.000 2.788 11 D HA 0.480 5.119 4.640 -0.001 0.000 0.289 11 D C 0.932 177.233 176.300 0.001 0.000 1.340 11 D CA 0.533 54.533 54.000 0.000 0.000 0.831 11 D CB 1.125 41.925 40.800 0.001 0.000 1.103 11 D HN 0.587 nan 8.370 nan 0.000 0.476 12 A N -0.459 122.362 122.820 0.001 0.000 2.630 12 A HA 0.530 4.850 4.320 -0.001 0.000 0.287 12 A C 1.461 179.046 177.584 0.003 0.000 1.040 12 A CA 0.218 52.257 52.037 0.002 0.000 0.971 12 A CB 0.276 19.278 19.000 0.002 0.000 1.241 12 A HN 0.141 nan 8.150 nan 0.000 0.558 13 G N -0.562 108.239 108.800 0.002 0.000 2.175 13 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.265 13 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.265 13 G C 0.593 175.494 174.900 0.003 0.000 0.979 13 G CA 0.855 45.957 45.100 0.003 0.000 0.663 13 G HN 1.944 nan 8.290 nan 0.000 0.533 14 V N 0.049 119.964 119.914 0.001 0.000 2.481 14 V HA 0.914 5.033 4.120 -0.001 0.000 0.286 14 V C 0.090 176.186 176.094 0.004 0.000 1.042 14 V CA 0.643 62.943 62.300 0.000 0.000 0.928 14 V CB 1.823 33.643 31.823 -0.004 0.000 0.986 14 V HN 1.744 nan 8.190 nan 0.000 0.462 15 S N 3.679 119.384 115.700 0.008 0.000 2.565 15 S HA 1.015 5.484 4.470 -0.001 0.000 0.269 15 S C -0.366 174.248 174.600 0.023 0.000 1.153 15 S CA -0.049 58.161 58.200 0.016 0.000 0.835 15 S CB 1.459 64.667 63.200 0.014 0.000 1.122 15 S HN 2.328 nan 8.310 nan 0.000 0.462 16 G N -0.496 108.325 108.800 0.035 0.000 2.317 16 G HA2 0.527 4.486 3.960 -0.001 0.000 0.293 16 G HA3 0.527 4.486 3.960 -0.001 0.000 0.293 16 G C -1.712 173.228 174.900 0.066 0.000 1.287 16 G CA 0.054 45.182 45.100 0.048 0.000 0.850 16 G HN 1.914 nan 8.290 nan 0.000 0.515 17 V N -0.267 119.693 119.914 0.078 0.000 2.531 17 V HA 0.795 4.914 4.120 -0.001 0.000 0.301 17 V C -0.999 175.166 176.094 0.118 0.000 1.034 17 V CA -0.661 61.691 62.300 0.086 0.000 0.865 17 V CB 1.375 33.236 31.823 0.064 0.000 0.995 17 V HN 1.041 nan 8.190 nan 0.000 0.424 18 V N 6.617 126.608 119.914 0.129 0.000 2.444 18 V HA 0.566 4.685 4.120 -0.001 0.000 0.294 18 V C -0.107 175.995 176.094 0.014 0.000 1.022 18 V CA -0.771 61.584 62.300 0.091 0.000 0.850 18 V CB 1.596 33.513 31.823 0.156 0.000 0.992 18 V HN 0.931 nan 8.190 nan 0.000 0.426 19 K N 4.103 124.426 120.400 -0.128 0.000 2.182 19 K HA 0.732 5.052 4.320 -0.001 0.000 0.262 19 K C -1.451 174.975 176.600 -0.290 0.000 0.957 19 K CA -0.355 55.882 56.287 -0.083 0.000 0.842 19 K CB 1.772 34.248 32.500 -0.040 0.000 1.099 19 K HN 0.465 nan 8.250 nan 0.000 0.438 20 F N 1.002 120.945 119.950 -0.011 0.000 2.522 20 F HA 0.410 4.937 4.527 -0.001 0.000 0.324 20 F C 0.236 176.021 175.800 -0.026 0.000 1.077 20 F CA -0.761 57.221 58.000 -0.029 0.000 0.944 20 F CB 1.769 40.753 39.000 -0.027 0.000 1.175 20 F HN 0.302 nan 8.300 nan 0.000 0.468 21 E N 2.183 122.470 120.200 0.145 0.000 2.278 21 E HA 0.233 4.582 4.350 -0.001 0.000 0.272 21 E C -1.782 174.863 176.600 0.074 0.000 0.890 21 E CA -0.615 55.834 56.400 0.081 0.000 0.770 21 E CB 2.413 32.130 29.700 0.029 0.000 1.212 21 E HN 0.793 nan 8.360 nan 0.000 0.415 22 Q N 3.185 123.022 119.800 0.063 0.000 2.309 22 Q HA 0.495 4.834 4.340 -0.001 0.000 0.254 22 Q C -0.591 175.431 176.000 0.037 0.000 0.938 22 Q CA -0.194 55.641 55.803 0.053 0.000 0.789 22 Q CB 1.500 30.274 28.738 0.061 0.000 1.313 22 Q HN 0.611 nan 8.270 nan 0.000 0.438 23 A N 2.764 125.603 122.820 0.031 0.000 1.933 23 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 23 A C 1.061 178.659 177.584 0.023 0.000 1.175 23 A CA 2.297 54.349 52.037 0.024 0.000 0.628 23 A CB -0.037 18.975 19.000 0.020 0.000 0.814 23 A HN 0.819 nan 8.150 nan 0.000 0.444 24 S N -2.452 113.264 115.700 0.026 0.000 5.328 24 S HA 0.355 4.825 4.470 -0.001 0.000 0.141 24 S C -0.048 174.571 174.600 0.031 0.000 1.049 24 S CA 0.444 58.659 58.200 0.025 0.000 1.374 24 S CB 0.024 63.238 63.200 0.022 0.000 2.027 24 S HN 1.373 nan 8.310 nan 0.000 0.659 25 E N 1.506 121.728 120.200 0.037 0.000 8.364 25 E HA -0.098 4.251 4.350 -0.001 0.000 0.471 25 E C -3.310 173.320 176.600 0.050 0.000 1.001 25 E CA -0.272 56.151 56.400 0.039 0.000 1.790 25 E CB -1.834 27.884 29.700 0.031 0.000 0.993 25 E HN 0.315 nan 8.360 nan 0.000 0.262 26 P HA 0.194 nan 4.420 nan 0.000 0.275 26 P C -0.670 176.672 177.300 0.070 0.000 1.228 26 P CA -0.186 62.954 63.100 0.067 0.000 0.786 26 P CB 0.967 32.706 31.700 0.066 0.000 0.927 27 T N 1.645 116.254 114.554 0.092 0.000 2.806 27 T HA 0.309 4.658 4.350 -0.001 0.000 0.290 27 T C 0.144 174.869 174.700 0.042 0.000 0.966 27 T CA -0.106 62.049 62.100 0.091 0.000 1.060 27 T CB 0.075 69.034 68.868 0.152 0.000 0.927 27 T HN 0.235 nan 8.240 nan 0.000 0.485 28 T N 3.382 117.934 114.554 -0.003 0.000 2.771 28 T HA 0.453 4.802 4.350 -0.001 0.000 0.291 28 T C 0.024 174.582 174.700 -0.238 0.000 0.954 28 T CA -0.488 61.551 62.100 -0.101 0.000 1.045 28 T CB 0.659 69.486 68.868 -0.068 0.000 0.917 28 T HN 0.323 nan 8.240 nan 0.000 0.484 29 V N 3.855 123.455 119.914 -0.523 0.000 2.459 29 V HA 0.681 4.800 4.120 -0.001 0.000 0.295 29 V C 0.159 175.934 176.094 -0.531 0.000 1.029 29 V CA -0.828 61.043 62.300 -0.715 0.000 0.874 29 V CB 1.629 32.757 31.823 -1.158 0.000 0.985 29 V HN 1.010 nan 8.190 nan 0.000 0.438 30 S N 4.886 120.386 115.700 -0.333 0.000 2.526 30 S HA 0.910 5.379 4.470 -0.001 0.000 0.293 30 S C -1.109 173.447 174.600 -0.074 0.000 1.092 30 S CA -0.613 57.454 58.200 -0.222 0.000 0.980 30 S CB 1.896 64.972 63.200 -0.208 0.000 1.048 30 S HN 0.955 nan 8.310 nan 0.000 0.483 31 Y N -0.696 119.546 120.300 -0.097 0.000 2.625 31 Y HA 0.826 5.375 4.550 -0.001 0.000 0.338 31 Y C -1.003 174.853 175.900 -0.072 0.000 1.123 31 Y CA -1.048 57.010 58.100 -0.071 0.000 1.046 31 Y CB 1.261 39.687 38.460 -0.057 0.000 1.299 31 Y HN 0.814 nan 8.280 nan 0.000 0.464 32 E N 2.036 122.328 120.200 0.153 0.000 2.294 32 E HA 0.607 4.957 4.350 -0.001 0.000 0.272 32 E C -2.182 174.479 176.600 0.102 0.000 0.896 32 E CA -0.469 55.983 56.400 0.086 0.000 0.802 32 E CB 1.483 31.183 29.700 0.001 0.000 1.267 32 E HN 0.748 nan 8.360 nan 0.000 0.406 33 I N 2.877 123.502 120.570 0.092 0.000 2.498 33 I HA 0.621 4.790 4.170 -0.001 0.000 0.290 33 I C -0.591 175.534 176.117 0.014 0.000 1.032 33 I CA -0.909 60.410 61.300 0.032 0.000 1.073 33 I CB 2.165 40.145 38.000 -0.033 0.000 1.251 33 I HN 0.555 nan 8.210 nan 0.000 0.426 34 A N 6.391 129.216 122.820 0.009 0.000 2.323 34 A HA 0.858 5.177 4.320 -0.001 0.000 0.305 34 A C -0.559 177.025 177.584 0.001 0.000 1.275 34 A CA -0.298 51.742 52.037 0.005 0.000 0.804 34 A CB 0.348 19.352 19.000 0.006 0.000 1.152 34 A HN 0.839 nan 8.150 nan 0.000 0.487 35 N N 0.134 118.832 118.700 -0.004 0.000 4.387 35 N HA 0.020 4.759 4.740 -0.001 0.000 0.221 35 N C -0.969 174.541 175.510 -0.000 0.000 1.261 35 N CA -0.729 52.319 53.050 -0.004 0.000 0.772 35 N CB 0.500 38.980 38.487 -0.012 0.000 1.524 35 N HN 0.468 nan 8.380 nan 0.000 0.440 36 S N 1.524 117.226 115.700 0.003 0.000 2.579 36 S HA 0.314 4.784 4.470 -0.001 0.000 0.275 36 S C -2.302 172.299 174.600 0.002 0.000 1.345 36 S CA -0.482 57.721 58.200 0.004 0.000 1.031 36 S CB 0.178 63.383 63.200 0.007 0.000 0.892 36 S HN 0.298 nan 8.310 nan 0.000 0.529 37 P HA 0.196 nan 4.420 nan 0.000 0.274 37 P C -0.513 176.789 177.300 0.003 0.000 1.231 37 P CA -0.362 62.739 63.100 0.002 0.000 0.790 37 P CB 0.147 31.849 31.700 0.003 0.000 0.951 38 N N -1.249 117.452 118.700 0.003 0.000 2.686 38 N HA -0.162 4.577 4.740 -0.001 0.000 0.261 38 N C -0.179 175.334 175.510 0.005 0.000 1.001 38 N CA 1.401 54.453 53.050 0.004 0.000 0.764 38 N CB -1.366 37.123 38.487 0.004 0.000 0.898 38 N HN 0.641 nan 8.380 nan 0.000 0.544 39 A N -0.045 122.778 122.820 0.004 0.000 2.525 39 A HA 0.783 5.102 4.320 -0.001 0.000 0.291 39 A C -0.989 176.597 177.584 0.003 0.000 1.268 39 A CA -0.696 51.344 52.037 0.005 0.000 0.712 39 A CB 1.598 20.601 19.000 0.006 0.000 1.320 39 A HN 0.142 nan 8.150 nan 0.000 0.456 40 E N 0.511 120.714 120.200 0.006 0.000 2.256 40 E HA 0.547 4.896 4.350 -0.001 0.000 0.268 40 E C -1.261 175.345 176.600 0.009 0.000 0.877 40 E CA -0.783 55.619 56.400 0.005 0.000 0.757 40 E CB 2.169 31.875 29.700 0.011 0.000 1.183 40 E HN 0.463 nan 8.360 nan 0.000 0.418 41 R N 1.219 121.717 120.500 -0.003 0.000 2.686 41 R HA 0.428 4.767 4.340 -0.001 0.000 0.283 41 R C -0.025 176.289 176.300 0.024 0.000 0.978 41 R CA -0.995 55.114 56.100 0.015 0.000 0.897 41 R CB 1.998 32.300 30.300 0.003 0.000 1.192 41 R HN 0.647 nan 8.270 nan 0.000 0.457 42 G N 1.474 110.312 108.800 0.062 0.000 2.398 42 G HA2 0.288 4.247 3.960 -0.001 0.000 0.246 42 G HA3 0.288 4.247 3.960 -0.001 0.000 0.246 42 G C -1.043 173.824 174.900 -0.055 0.000 1.289 42 G CA 0.125 45.223 45.100 -0.003 0.000 0.869 42 G HN 0.402 nan 8.290 nan 0.000 0.543 43 F N 2.799 122.500 119.950 -0.415 0.000 2.612 43 F HA 0.525 5.051 4.527 -0.001 0.000 0.332 43 F C -0.372 175.377 175.800 -0.086 0.000 1.167 43 F CA -1.008 56.837 58.000 -0.258 0.000 0.970 43 F CB 1.043 39.943 39.000 -0.166 0.000 1.234 43 F HN 0.655 nan 8.300 nan 0.000 0.453 44 H N 4.593 123.662 119.070 -0.001 0.000 2.977 44 H HA 0.632 5.187 4.556 -0.002 0.000 0.350 44 H C -1.148 174.134 175.328 -0.076 0.000 1.238 44 H CA -1.286 54.698 56.048 -0.107 0.000 1.124 44 H CB 2.622 32.323 29.762 -0.102 0.000 1.866 44 H HN 0.403 nan 8.280 nan 0.000 0.550 45 I N 2.282 122.896 120.570 0.073 0.000 2.330 45 I HA 0.156 4.325 4.170 -0.001 0.000 0.289 45 I C -0.182 175.981 176.117 0.077 0.000 1.001 45 I CA -0.243 61.103 61.300 0.078 0.000 1.193 45 I CB 0.560 38.584 38.000 0.040 0.000 1.345 45 I HN 0.435 nan 8.210 nan 0.000 0.461 46 H N 4.794 123.890 119.070 0.044 0.000 2.496 46 H HA 0.181 4.736 4.556 -0.002 0.000 0.342 46 H C 0.550 175.828 175.328 -0.083 0.000 1.170 46 H CA -0.408 55.677 56.048 0.062 0.000 1.274 46 H CB 2.226 32.050 29.762 0.103 0.000 1.538 46 H HN 0.637 nan 8.280 nan 0.000 0.542 47 E N 1.947 122.075 120.200 -0.120 0.000 2.051 47 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 47 E C -0.360 175.940 176.600 -0.500 0.000 0.991 47 E CA 1.047 57.203 56.400 -0.406 0.000 0.799 47 E CB 0.231 29.481 29.700 -0.749 0.000 0.748 47 E HN 0.243 nan 8.360 nan 0.000 0.449 48 F N -0.619 119.358 119.950 0.044 0.000 2.399 48 F HA 0.402 4.929 4.527 -0.000 0.000 0.334 48 F C 1.075 176.868 175.800 -0.012 0.000 1.097 48 F CA -0.711 57.292 58.000 0.005 0.000 1.076 48 F CB 1.533 40.544 39.000 0.017 0.000 1.162 48 F HN -0.136 nan 8.300 nan 0.000 0.495 49 G N 1.079 109.980 108.800 0.167 0.000 3.782 49 G HA2 0.043 4.002 3.960 -0.001 0.000 0.288 49 G HA3 0.043 4.002 3.960 -0.001 0.000 0.288 49 G C -0.632 174.314 174.900 0.075 0.000 1.300 49 G CA -0.216 44.927 45.100 0.071 0.000 1.261 49 G HN 0.525 nan 8.290 nan 0.000 0.591 50 D N 1.070 121.542 120.400 0.119 0.000 2.396 50 D HA 0.443 5.082 4.640 -0.001 0.000 0.225 50 D C 0.612 176.938 176.300 0.043 0.000 1.121 50 D CA -0.495 53.543 54.000 0.063 0.000 0.853 50 D CB 1.520 42.347 40.800 0.046 0.000 1.043 50 D HN 0.098 nan 8.370 nan 0.000 0.500 51 A N 2.962 125.794 122.820 0.019 0.000 2.610 51 A HA 0.112 4.431 4.320 -0.001 0.000 0.286 51 A C 1.562 179.148 177.584 0.004 0.000 1.306 51 A CA -0.114 51.931 52.037 0.013 0.000 0.942 51 A CB -0.313 18.693 19.000 0.009 0.000 1.112 51 A HN 0.544 nan 8.150 nan 0.000 0.527 52 T N -2.624 111.930 114.554 -0.001 0.000 2.962 52 T HA -0.053 4.296 4.350 -0.001 0.000 0.270 52 T C 0.759 175.457 174.700 -0.004 0.000 1.088 52 T CA 1.376 63.471 62.100 -0.007 0.000 1.127 52 T CB -0.252 68.606 68.868 -0.017 0.000 0.883 52 T HN 0.320 nan 8.240 nan 0.000 0.493 53 N N 0.992 119.692 118.700 0.001 0.000 2.813 53 N HA 0.421 5.160 4.740 -0.001 0.000 0.282 53 N C 0.865 176.378 175.510 0.005 0.000 1.748 53 N CA 0.493 53.546 53.050 0.003 0.000 0.860 53 N CB 0.291 38.781 38.487 0.006 0.000 1.204 53 N HN 0.473 nan 8.380 nan 0.000 0.490 54 G N 0.939 109.740 108.800 0.002 0.000 2.652 54 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.318 54 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.318 54 G C 1.104 176.000 174.900 -0.007 0.000 1.295 54 G CA 0.593 45.691 45.100 -0.003 0.000 0.999 54 G HN 0.518 nan 8.290 nan 0.000 0.548 55 c N -0.044 118.543 118.600 -0.020 0.000 2.563 55 c HA 0.296 4.865 4.570 -0.001 0.000 0.268 55 c C 3.012 177.080 174.090 -0.037 0.000 1.365 55 c CA 0.701 57.000 56.329 -0.049 0.000 1.754 55 c CB -1.024 41.433 42.510 -0.089 0.000 1.932 55 c HN 0.517 nan 8.230 nan 0.000 0.536 56 V N 2.392 122.304 119.914 -0.003 0.000 2.295 56 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 56 V C 2.476 178.605 176.094 0.060 0.000 1.049 56 V CA 2.644 64.960 62.300 0.026 0.000 1.024 56 V CB -0.944 30.895 31.823 0.028 0.000 0.648 56 V HN 0.718 nan 8.190 nan 0.000 0.447 57 S N 0.799 116.532 115.700 0.055 0.000 2.595 57 S HA 0.065 4.534 4.470 -0.001 0.000 0.235 57 S C 1.796 176.498 174.600 0.170 0.000 0.974 57 S CA 0.794 59.044 58.200 0.083 0.000 0.942 57 S CB -0.349 62.873 63.200 0.036 0.000 0.766 57 S HN 0.567 nan 8.310 nan 0.000 0.536 58 A N 1.376 124.283 122.820 0.145 0.000 2.209 58 A HA 0.492 4.811 4.320 -0.001 0.000 0.212 58 A C 1.620 179.380 177.584 0.294 0.000 1.158 58 A CA 0.643 52.795 52.037 0.191 0.000 0.742 58 A CB -1.311 17.711 19.000 0.036 0.000 0.790 58 A HN 1.361 nan 8.150 nan 0.000 0.472 59 G N -0.718 108.282 108.800 0.334 0.000 2.598 59 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.244 59 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.244 59 G C -2.469 172.638 174.900 0.345 0.000 1.302 59 G CA -0.097 45.196 45.100 0.322 0.000 0.903 59 G HN 0.494 nan 8.290 nan 0.000 0.575 60 P HA 0.324 nan 4.420 nan 0.000 0.306 60 P C -0.306 176.873 177.300 -0.201 0.000 1.309 60 P CA -0.571 62.511 63.100 -0.030 0.000 0.759 60 P CB 0.351 31.981 31.700 -0.117 0.000 1.314 61 H N -1.108 117.664 119.070 -0.497 0.000 2.803 61 H HA 0.092 4.647 4.556 -0.001 0.000 0.330 61 H C -0.024 175.110 175.328 -0.324 0.000 1.057 61 H CA -0.663 55.067 56.048 -0.530 0.000 1.458 61 H CB -0.036 29.443 29.762 -0.471 0.000 1.470 61 H HN 0.261 nan 8.280 nan 0.000 0.560 62 F N 3.813 123.629 119.950 -0.224 0.000 2.602 62 F HA -0.059 4.466 4.527 -0.002 0.000 0.385 62 F C 0.300 175.990 175.800 -0.183 0.000 1.063 62 F CA 0.129 58.001 58.000 -0.214 0.000 1.233 62 F CB -0.041 38.865 39.000 -0.156 0.000 1.067 62 F HN 0.560 nan 8.300 nan 0.000 0.564 63 N N 7.808 126.172 118.700 -0.560 0.000 2.697 63 N HA 0.230 4.969 4.740 -0.001 0.000 0.253 63 N C -2.156 173.034 175.510 -0.533 0.000 1.604 63 N CA -1.200 51.556 53.050 -0.491 0.000 0.772 63 N CB 0.759 39.007 38.487 -0.400 0.000 1.267 63 N HN 0.284 nan 8.380 nan 0.000 0.510 64 P HA -0.040 nan 4.420 nan 0.000 0.222 64 P C 0.423 177.364 177.300 -0.598 0.000 1.147 64 P CA 0.903 63.559 63.100 -0.741 0.000 0.790 64 P CB -0.046 31.054 31.700 -1.000 0.000 0.780 65 F N 0.218 120.045 119.950 -0.205 0.000 2.732 65 F HA 0.212 4.739 4.527 -0.001 0.000 0.303 65 F C 0.839 176.593 175.800 -0.077 0.000 1.110 65 F CA -0.268 57.665 58.000 -0.112 0.000 1.355 65 F CB -0.522 38.425 39.000 -0.087 0.000 1.081 65 F HN -0.226 nan 8.300 nan 0.000 0.565 66 K N 1.180 121.589 120.400 0.014 0.000 3.689 66 K HA -0.240 4.079 4.320 -0.001 0.000 0.276 66 K C -0.175 176.473 176.600 0.080 0.000 0.932 66 K CA 0.614 56.916 56.287 0.025 0.000 0.758 66 K CB -1.352 31.153 32.500 0.008 0.000 1.500 66 K HN 0.415 nan 8.250 nan 0.000 0.448 67 K N 0.059 120.541 120.400 0.136 0.000 2.279 67 K HA 0.402 4.721 4.320 -0.001 0.000 0.238 67 K C 0.554 177.247 176.600 0.155 0.000 1.084 67 K CA -0.622 55.735 56.287 0.118 0.000 0.885 67 K CB 1.217 33.768 32.500 0.085 0.000 1.319 67 K HN 0.307 nan 8.250 nan 0.000 0.494 68 T N -1.968 112.590 114.554 0.006 0.000 2.881 68 T HA 0.172 4.521 4.350 -0.001 0.000 0.278 68 T C 0.000 174.414 174.700 -0.477 0.000 0.982 68 T CA -0.598 61.463 62.100 -0.064 0.000 0.989 68 T CB 0.841 69.688 68.868 -0.035 0.000 1.058 68 T HN 0.553 nan 8.240 nan 0.000 0.529 69 H N -0.684 117.986 119.070 -0.666 0.000 2.897 69 H HA 0.518 5.073 4.556 -0.001 0.000 0.347 69 H C 0.513 175.641 175.328 -0.333 0.000 1.068 69 H CA 1.619 57.231 56.048 -0.725 0.000 1.426 69 H CB -0.132 29.453 29.762 -0.294 0.000 1.410 69 H HN 1.061 nan 8.280 nan 0.000 0.597 70 G N 1.378 109.665 108.800 -0.856 0.000 2.634 70 G HA2 0.564 4.523 3.960 -0.001 0.000 0.309 70 G HA3 0.564 4.523 3.960 -0.001 0.000 0.309 70 G C -1.451 173.171 174.900 -0.463 0.000 1.299 70 G CA -0.397 44.425 45.100 -0.463 0.000 0.798 70 G HN 0.860 nan 8.290 nan 0.000 0.490 71 A N -0.069 122.610 122.820 -0.235 0.000 2.302 71 A HA 0.745 5.064 4.320 -0.001 0.000 0.285 71 A C -1.179 176.320 177.584 -0.142 0.000 1.105 71 A CA -1.171 50.774 52.037 -0.153 0.000 0.816 71 A CB 0.919 19.864 19.000 -0.091 0.000 1.067 71 A HN 0.317 nan 8.150 nan 0.000 0.489 72 P HA -0.122 nan 4.420 nan 0.000 0.219 72 P C 1.164 178.417 177.300 -0.079 0.000 1.146 72 P CA 2.063 65.102 63.100 -0.103 0.000 0.808 72 P CB -0.142 31.466 31.700 -0.153 0.000 0.779 73 T N -5.415 109.093 114.554 -0.076 0.000 3.144 73 T HA 0.113 4.462 4.350 -0.001 0.000 0.249 73 T C 0.388 175.054 174.700 -0.058 0.000 1.089 73 T CA -0.309 61.758 62.100 -0.055 0.000 0.989 73 T CB -0.502 68.339 68.868 -0.045 0.000 0.992 73 T HN -0.083 nan 8.240 nan 0.000 0.540 74 D N 2.093 122.447 120.400 -0.076 0.000 2.312 74 D HA 0.216 4.855 4.640 -0.001 0.000 0.248 74 D C 1.289 177.541 176.300 -0.081 0.000 1.086 74 D CA -0.583 53.369 54.000 -0.080 0.000 0.948 74 D CB 1.234 41.972 40.800 -0.103 0.000 1.162 74 D HN 0.372 nan 8.370 nan 0.000 0.446 75 E N -0.314 119.841 120.200 -0.075 0.000 2.122 75 E HA 0.016 4.365 4.350 -0.001 0.000 0.190 75 E C 0.242 176.788 176.600 -0.091 0.000 0.977 75 E CA 0.428 56.780 56.400 -0.079 0.000 0.820 75 E CB 0.246 29.905 29.700 -0.068 0.000 0.770 75 E HN 0.092 nan 8.360 nan 0.000 0.462 76 V N 3.245 123.105 119.914 -0.090 0.000 2.385 76 V HA 0.295 4.414 4.120 -0.001 0.000 0.269 76 V C 0.006 176.017 176.094 -0.138 0.000 1.043 76 V CA -0.321 61.921 62.300 -0.095 0.000 0.906 76 V CB 0.032 31.806 31.823 -0.080 0.000 0.995 76 V HN 0.322 nan 8.190 nan 0.000 0.467 77 R N 2.270 122.687 120.500 -0.140 0.000 2.765 77 R HA 0.464 4.803 4.340 -0.001 0.000 0.277 77 R C -1.203 175.035 176.300 -0.104 0.000 1.028 77 R CA -1.034 54.932 56.100 -0.222 0.000 0.860 77 R CB 0.981 31.169 30.300 -0.186 0.000 1.270 77 R HN 0.630 nan 8.270 nan 0.000 0.484 78 H N -0.073 118.956 119.070 -0.068 0.000 2.607 78 H HA 0.106 4.662 4.556 -0.001 0.000 0.367 78 H C 1.368 176.681 175.328 -0.025 0.000 1.181 78 H CA -0.220 55.808 56.048 -0.032 0.000 1.402 78 H CB 1.897 31.665 29.762 0.009 0.000 1.474 78 H HN 0.505 nan 8.280 nan 0.000 0.596 79 V N 1.598 121.585 119.914 0.121 0.000 2.515 79 V HA -0.094 4.025 4.120 -0.001 0.000 0.250 79 V C 1.891 178.080 176.094 0.159 0.000 1.058 79 V CA 2.157 64.538 62.300 0.134 0.000 1.064 79 V CB -0.903 31.013 31.823 0.156 0.000 0.675 79 V HN 0.922 nan 8.190 nan 0.000 0.461 80 G N -0.215 108.670 108.800 0.141 0.000 2.598 80 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.215 80 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.215 80 G C 0.337 175.233 174.900 -0.006 0.000 1.131 80 G CA 0.401 45.553 45.100 0.087 0.000 0.785 80 G HN 0.585 nan 8.290 nan 0.000 0.539 81 D N 0.717 121.105 120.400 -0.019 0.000 2.356 81 D HA 0.160 4.799 4.640 -0.001 0.000 0.272 81 D C 1.045 177.364 176.300 0.031 0.000 1.337 81 D CA 0.377 54.343 54.000 -0.056 0.000 0.970 81 D CB 0.824 41.488 40.800 -0.225 0.000 1.092 81 D HN 0.192 nan 8.370 nan 0.000 0.516 82 M N 0.981 120.663 119.600 0.137 0.000 2.404 82 M HA 0.192 4.671 4.480 -0.001 0.000 0.271 82 M C 1.265 177.594 176.300 0.048 0.000 1.128 82 M CA -0.290 55.046 55.300 0.060 0.000 0.982 82 M CB 0.590 33.268 32.600 0.129 0.000 1.445 82 M HN 0.505 nan 8.290 nan 0.000 0.495 83 G N 2.064 110.938 108.800 0.124 0.000 2.566 83 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 83 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 83 G C -0.296 174.691 174.900 0.145 0.000 1.225 83 G CA -0.378 44.793 45.100 0.119 0.000 0.966 83 G HN 0.489 nan 8.290 nan 0.000 0.560 84 N N 0.345 119.086 118.700 0.068 0.000 2.456 84 N HA 0.539 5.278 4.740 -0.001 0.000 0.296 84 N C 0.264 175.759 175.510 -0.026 0.000 1.102 84 N CA 0.243 53.315 53.050 0.037 0.000 0.924 84 N CB 1.880 40.385 38.487 0.030 0.000 1.186 84 N HN 1.053 nan 8.380 nan 0.000 0.492 85 V N -0.671 119.177 119.914 -0.111 0.000 2.539 85 V HA 0.502 4.622 4.120 -0.001 0.000 0.292 85 V C 0.201 176.258 176.094 -0.063 0.000 1.045 85 V CA -0.781 61.416 62.300 -0.172 0.000 0.945 85 V CB 0.988 32.523 31.823 -0.481 0.000 0.993 85 V HN 0.402 nan 8.190 nan 0.000 0.464 86 K N 2.877 123.276 120.400 -0.002 0.000 2.227 86 K HA 0.507 4.826 4.320 -0.001 0.000 0.280 86 K C 0.355 176.962 176.600 0.011 0.000 1.041 86 K CA -0.017 56.275 56.287 0.008 0.000 0.905 86 K CB 1.225 33.740 32.500 0.024 0.000 1.068 86 K HN 1.082 nan 8.250 nan 0.000 0.470 87 T N -0.227 114.327 114.554 -0.000 0.000 2.875 87 T HA 0.261 4.610 4.350 -0.001 0.000 0.284 87 T C 0.133 174.836 174.700 0.005 0.000 0.995 87 T CA -1.059 61.042 62.100 0.001 0.000 1.060 87 T CB 1.035 69.899 68.868 -0.006 0.000 0.967 87 T HN 0.574 nan 8.240 nan 0.000 0.476 88 D N 1.479 121.883 120.400 0.005 0.000 2.469 88 D HA 0.146 4.785 4.640 -0.001 0.000 0.278 88 D C 0.989 177.290 176.300 0.002 0.000 1.231 88 D CA -0.665 53.337 54.000 0.003 0.000 1.075 88 D CB 0.232 41.033 40.800 0.002 0.000 1.121 88 D HN 0.641 nan 8.370 nan 0.000 0.571 89 E N -1.016 119.184 120.200 0.001 0.000 2.333 89 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 89 E C 0.753 177.353 176.600 0.001 0.000 1.007 89 E CA 0.861 57.262 56.400 0.001 0.000 0.845 89 E CB -0.362 29.338 29.700 0.000 0.000 0.766 89 E HN 0.311 nan 8.360 nan 0.000 0.507 90 N N -0.141 118.559 118.700 0.000 0.000 2.230 90 N HA 0.100 4.840 4.740 -0.001 0.000 0.202 90 N C 0.737 176.248 175.510 0.001 0.000 1.119 90 N CA 0.752 53.802 53.050 0.000 0.000 0.851 90 N CB 1.419 39.905 38.487 -0.001 0.000 0.990 90 N HN 0.316 nan 8.380 nan 0.000 0.497 91 G N 0.364 109.165 108.800 0.001 0.000 2.143 91 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.249 91 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.249 91 G C -0.115 174.785 174.900 -0.000 0.000 0.981 91 G CA 0.124 45.224 45.100 0.000 0.000 0.665 91 G HN 0.179 nan 8.290 nan 0.000 0.528 92 V N 0.448 120.363 119.914 0.002 0.000 2.532 92 V HA 0.814 4.933 4.120 -0.001 0.000 0.295 92 V C 0.570 176.673 176.094 0.015 0.000 1.041 92 V CA -0.090 62.214 62.300 0.006 0.000 0.926 92 V CB 1.810 33.635 31.823 0.004 0.000 0.992 92 V HN 1.228 nan 8.190 nan 0.000 0.457 93 A N 4.590 127.431 122.820 0.034 0.000 2.311 93 A HA 0.764 5.084 4.320 -0.001 0.000 0.306 93 A C -0.460 177.225 177.584 0.169 0.000 1.189 93 A CA -0.620 51.475 52.037 0.097 0.000 0.791 93 A CB 0.706 19.733 19.000 0.045 0.000 1.172 93 A HN 0.766 nan 8.150 nan 0.000 0.481 94 K N 2.590 123.029 120.400 0.065 0.000 2.541 94 K HA 0.644 4.963 4.320 -0.001 0.000 0.250 94 K C -0.136 176.214 176.600 -0.417 0.000 0.950 94 K CA -0.028 56.149 56.287 -0.184 0.000 0.805 94 K CB 1.681 34.112 32.500 -0.115 0.000 1.166 94 K HN 1.131 nan 8.250 nan 0.000 0.430 95 G N 0.813 108.977 108.800 -1.059 0.000 2.490 95 G HA2 0.525 4.484 3.960 -0.001 0.000 0.308 95 G HA3 0.525 4.484 3.960 -0.001 0.000 0.308 95 G C -1.566 172.889 174.900 -0.742 0.000 1.286 95 G CA -0.604 44.055 45.100 -0.736 0.000 0.825 95 G HN 0.469 nan 8.290 nan 0.000 0.479 96 S N -1.335 114.233 115.700 -0.221 0.000 2.552 96 S HA 0.831 5.300 4.470 -0.001 0.000 0.272 96 S C -1.470 173.228 174.600 0.164 0.000 1.150 96 S CA -0.452 57.686 58.200 -0.103 0.000 0.849 96 S CB 1.629 64.752 63.200 -0.127 0.000 1.113 96 S HN 1.639 nan 8.310 nan 0.000 0.458 97 F N -0.772 119.210 119.950 0.053 0.000 2.741 97 F HA 0.687 5.213 4.527 -0.002 0.000 0.311 97 F C -1.782 174.056 175.800 0.064 0.000 1.149 97 F CA -1.120 56.922 58.000 0.069 0.000 0.930 97 F CB 0.971 40.039 39.000 0.114 0.000 1.312 97 F HN 0.305 nan 8.300 nan 0.000 0.450 98 K N 1.312 121.882 120.400 0.284 0.000 2.221 98 K HA 0.505 4.824 4.320 -0.001 0.000 0.258 98 K C -1.855 174.932 176.600 0.312 0.000 0.944 98 K CA -0.686 55.711 56.287 0.183 0.000 0.823 98 K CB 2.232 34.800 32.500 0.114 0.000 1.113 98 K HN 0.815 nan 8.250 nan 0.000 0.431 99 D N -0.019 120.540 120.400 0.265 0.000 2.738 99 D HA 0.205 4.844 4.640 -0.001 0.000 0.237 99 D C -0.036 176.366 176.300 0.170 0.000 1.123 99 D CA -0.340 53.821 54.000 0.267 0.000 0.856 99 D CB 1.970 43.004 40.800 0.390 0.000 1.552 99 D HN 0.245 nan 8.370 nan 0.000 0.480 100 S N 1.557 117.334 115.700 0.128 0.000 2.503 100 S HA 0.167 4.637 4.470 -0.001 0.000 0.215 100 S C 1.519 176.178 174.600 0.098 0.000 1.003 100 S CA -0.138 58.118 58.200 0.094 0.000 0.910 100 S CB 0.093 63.329 63.200 0.059 0.000 0.790 100 S HN 0.500 nan 8.310 nan 0.000 0.514 101 L N 0.659 121.951 121.223 0.116 0.000 2.202 101 L HA 0.288 4.627 4.340 -0.001 0.000 0.205 101 L C 0.267 177.252 176.870 0.191 0.000 1.083 101 L CA 0.562 55.487 54.840 0.142 0.000 0.790 101 L CB -0.099 42.039 42.059 0.132 0.000 0.942 101 L HN 0.191 nan 8.230 nan 0.000 0.452 102 I N 1.731 122.418 120.570 0.196 0.000 2.505 102 I HA -0.009 4.160 4.170 -0.001 0.000 0.287 102 I C 0.026 176.241 176.117 0.163 0.000 1.104 102 I CA 0.597 62.021 61.300 0.207 0.000 1.387 102 I CB 0.175 38.328 38.000 0.255 0.000 1.404 102 I HN 0.091 nan 8.210 nan 0.000 0.528 103 K N 6.115 126.594 120.400 0.132 0.000 2.395 103 K HA 0.437 4.756 4.320 -0.001 0.000 0.247 103 K C -0.242 176.364 176.600 0.009 0.000 0.973 103 K CA -0.880 55.457 56.287 0.083 0.000 0.828 103 K CB 2.306 34.860 32.500 0.090 0.000 1.272 103 K HN 0.258 nan 8.250 nan 0.000 0.439 104 L N 0.690 121.914 121.223 0.002 0.000 2.609 104 L HA 0.370 4.709 4.340 -0.001 0.000 0.230 104 L C 0.326 177.180 176.870 -0.027 0.000 1.087 104 L CA 0.609 55.423 54.840 -0.044 0.000 0.874 104 L CB 0.181 42.229 42.059 -0.019 0.000 1.114 104 L HN 0.535 nan 8.230 nan 0.000 0.488 105 I N -1.192 119.379 120.570 0.003 0.000 2.646 105 I HA 0.645 4.814 4.170 -0.001 0.000 0.299 105 I C 0.376 176.505 176.117 0.020 0.000 1.036 105 I CA -0.496 60.808 61.300 0.008 0.000 1.074 105 I CB 1.825 39.835 38.000 0.017 0.000 1.258 105 I HN 0.142 nan 8.210 nan 0.000 0.430 106 G N 5.352 114.162 108.800 0.016 0.000 2.541 106 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.686 106 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.686 106 G C -2.429 172.486 174.900 0.026 0.000 1.286 106 G CA -0.628 44.489 45.100 0.028 0.000 0.894 106 G HN 0.451 nan 8.290 nan 0.000 0.575 107 P HA -0.027 nan 4.420 nan 0.000 0.222 107 P C 1.441 178.768 177.300 0.046 0.000 1.147 107 P CA 2.241 65.355 63.100 0.023 0.000 0.790 107 P CB -0.124 31.582 31.700 0.010 0.000 0.780 108 T N -4.344 110.255 114.554 0.076 0.000 3.223 108 T HA 0.197 4.546 4.350 -0.001 0.000 0.259 108 T C 0.603 175.413 174.700 0.183 0.000 1.015 108 T CA -0.462 61.747 62.100 0.181 0.000 0.908 108 T CB -0.809 68.135 68.868 0.127 0.000 1.054 108 T HN -0.024 nan 8.240 nan 0.000 0.567 109 S N 1.234 116.958 115.700 0.040 0.000 2.558 109 S HA 0.140 4.610 4.470 -0.001 0.000 0.288 109 S C 1.468 175.934 174.600 -0.224 0.000 1.318 109 S CA -0.150 58.013 58.200 -0.061 0.000 1.056 109 S CB 0.578 63.735 63.200 -0.072 0.000 0.853 109 S HN 0.634 nan 8.310 nan 0.000 0.505 110 V N 3.678 123.424 119.914 -0.280 0.000 3.649 110 V HA 0.300 4.419 4.120 -0.001 0.000 0.275 110 V C 0.584 176.440 176.094 -0.396 0.000 1.281 110 V CA -0.119 61.910 62.300 -0.451 0.000 1.143 110 V CB -0.580 30.977 31.823 -0.443 0.000 0.892 110 V HN 0.581 nan 8.190 nan 0.000 0.441 111 V N 2.728 122.468 119.914 -0.290 0.000 2.617 111 V HA 0.483 4.602 4.120 -0.001 0.000 0.304 111 V C 1.727 177.710 176.094 -0.185 0.000 1.040 111 V CA 1.376 63.543 62.300 -0.221 0.000 1.149 111 V CB -0.255 31.477 31.823 -0.150 0.000 0.914 111 V HN 0.924 nan 8.190 nan 0.000 0.487 112 G N 4.028 112.738 108.800 -0.149 0.000 2.179 112 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 112 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 112 G C 0.363 175.198 174.900 -0.108 0.000 0.977 112 G CA 0.358 45.397 45.100 -0.102 0.000 0.641 112 G HN 0.646 nan 8.290 nan 0.000 0.533 113 R N -0.221 120.171 120.500 -0.181 0.000 2.730 113 R HA 0.767 5.106 4.340 -0.001 0.000 0.228 113 R C -0.290 175.944 176.300 -0.111 0.000 1.312 113 R CA -0.308 55.684 56.100 -0.181 0.000 1.093 113 R CB 0.725 30.812 30.300 -0.355 0.000 1.583 113 R HN 0.160 nan 8.270 nan 0.000 0.535 114 S N 0.062 115.724 115.700 -0.064 0.000 2.536 114 S HA 0.392 4.861 4.470 -0.001 0.000 0.298 114 S C -0.638 173.975 174.600 0.021 0.000 1.083 114 S CA -0.795 57.401 58.200 -0.006 0.000 0.995 114 S CB 2.201 65.420 63.200 0.031 0.000 1.058 114 S HN 0.218 nan 8.310 nan 0.000 0.488 115 V N 2.574 122.507 119.914 0.033 0.000 2.481 115 V HA 0.536 4.655 4.120 -0.001 0.000 0.286 115 V C -0.182 175.923 176.094 0.018 0.000 1.042 115 V CA -0.564 61.760 62.300 0.040 0.000 0.928 115 V CB 1.595 33.471 31.823 0.089 0.000 0.986 115 V HN 0.645 nan 8.190 nan 0.000 0.462 116 V N 7.161 127.081 119.914 0.010 0.000 2.448 116 V HA 0.653 4.772 4.120 -0.001 0.000 0.295 116 V C -0.744 175.309 176.094 -0.068 0.000 1.025 116 V CA -0.586 61.653 62.300 -0.101 0.000 0.859 116 V CB 1.536 33.153 31.823 -0.342 0.000 0.988 116 V HN 0.773 nan 8.190 nan 0.000 0.431 117 I N 7.587 128.106 120.570 -0.085 0.000 2.328 117 I HA 0.507 4.676 4.170 -0.001 0.000 0.287 117 I C 0.165 176.183 176.117 -0.164 0.000 1.012 117 I CA 0.160 61.450 61.300 -0.017 0.000 1.195 117 I CB 0.593 38.614 38.000 0.036 0.000 1.350 117 I HN 0.712 nan 8.210 nan 0.000 0.464 118 H N 5.356 124.427 119.070 0.003 0.000 2.509 118 H HA 0.399 4.954 4.556 -0.002 0.000 0.359 118 H C 0.661 175.994 175.328 0.008 0.000 1.253 118 H CA 0.169 56.225 56.048 0.013 0.000 1.373 118 H CB 1.542 31.318 29.762 0.024 0.000 1.555 118 H HN 0.698 nan 8.280 nan 0.000 0.586 119 A N 1.489 124.410 122.820 0.169 0.000 2.123 119 A HA 0.194 4.513 4.320 -0.001 0.000 0.214 119 A C 1.245 178.878 177.584 0.083 0.000 1.152 119 A CA 0.955 53.048 52.037 0.094 0.000 0.728 119 A CB 0.023 19.072 19.000 0.081 0.000 0.814 119 A HN 0.662 nan 8.150 nan 0.000 0.464 120 G N -1.518 107.346 108.800 0.106 0.000 3.042 120 G HA2 0.487 4.446 3.960 -0.001 0.000 0.278 120 G HA3 0.487 4.446 3.960 -0.001 0.000 0.278 120 G C -0.868 174.067 174.900 0.058 0.000 1.371 120 G CA -0.532 44.606 45.100 0.063 0.000 1.009 120 G HN 0.240 nan 8.290 nan 0.000 0.523 121 Q N 0.102 119.925 119.800 0.039 0.000 2.267 121 Q HA 0.215 4.554 4.340 -0.001 0.000 0.255 121 Q C -1.022 175.008 176.000 0.050 0.000 0.923 121 Q CA -0.529 55.299 55.803 0.041 0.000 0.925 121 Q CB 1.088 29.846 28.738 0.032 0.000 1.195 121 Q HN 0.419 nan 8.270 nan 0.000 0.417 122 D N 2.982 123.434 120.400 0.087 0.000 2.325 122 D HA -0.022 4.617 4.640 -0.001 0.000 0.251 122 D C 0.036 176.409 176.300 0.121 0.000 1.196 122 D CA -0.264 53.822 54.000 0.144 0.000 0.866 122 D CB 1.050 42.018 40.800 0.281 0.000 1.101 122 D HN 0.678 nan 8.370 nan 0.000 0.476 123 D N 3.984 124.440 120.400 0.093 0.000 2.378 123 D HA -0.113 4.526 4.640 -0.001 0.000 0.227 123 D C 1.107 177.462 176.300 0.092 0.000 1.012 123 D CA 0.003 54.047 54.000 0.073 0.000 0.905 123 D CB -0.488 40.339 40.800 0.045 0.000 0.895 123 D HN 0.565 nan 8.370 nan 0.000 0.532 124 L N -1.494 119.824 121.223 0.159 0.000 3.865 124 L HA -0.216 4.123 4.340 -0.001 0.000 0.408 124 L C 1.346 178.262 176.870 0.076 0.000 1.209 124 L CA 0.054 54.956 54.840 0.102 0.000 0.940 124 L CB -2.277 39.799 42.059 0.029 0.000 1.971 124 L HN 0.409 nan 8.230 nan 0.000 0.899 125 G N -0.172 108.746 108.800 0.197 0.000 2.180 125 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.263 125 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.263 125 G C 0.685 175.608 174.900 0.038 0.000 0.989 125 G CA 0.943 46.115 45.100 0.120 0.000 0.692 125 G HN 0.576 nan 8.290 nan 0.000 0.526 126 K N 0.455 120.873 120.400 0.031 0.000 2.684 126 K HA 0.398 4.717 4.320 -0.001 0.000 0.215 126 K C 1.204 177.812 176.600 0.013 0.000 1.073 126 K CA 0.348 56.642 56.287 0.012 0.000 1.197 126 K CB 0.808 33.312 32.500 0.007 0.000 0.955 126 K HN 0.395 nan 8.250 nan 0.000 0.473 127 G N 0.194 109.004 108.800 0.016 0.000 3.108 127 G HA2 0.045 4.004 3.960 -0.001 0.000 0.268 127 G HA3 0.045 4.004 3.960 -0.001 0.000 0.268 127 G C -0.033 174.870 174.900 0.005 0.000 1.361 127 G CA -0.450 44.656 45.100 0.010 0.000 1.047 127 G HN -0.102 nan 8.290 nan 0.000 0.540 128 D N -0.345 120.057 120.400 0.003 0.000 2.154 128 D HA -0.096 4.543 4.640 -0.001 0.000 0.190 128 D C 1.928 178.227 176.300 -0.001 0.000 1.003 128 D CA 2.061 56.062 54.000 0.001 0.000 0.849 128 D CB -0.070 40.730 40.800 0.001 0.000 0.942 128 D HN 0.453 nan 8.370 nan 0.000 0.446 129 T N -2.058 112.494 114.554 -0.003 0.000 2.867 129 T HA 0.269 4.618 4.350 -0.001 0.000 0.286 129 T C 1.082 175.779 174.700 -0.006 0.000 1.022 129 T CA -0.668 61.429 62.100 -0.005 0.000 0.933 129 T CB 1.039 69.901 68.868 -0.010 0.000 1.280 129 T HN 0.022 nan 8.240 nan 0.000 0.566 130 E N -0.240 119.956 120.200 -0.008 0.000 2.216 130 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 130 E C 1.903 178.494 176.600 -0.015 0.000 0.973 130 E CA 0.265 56.661 56.400 -0.007 0.000 0.851 130 E CB 0.033 29.729 29.700 -0.006 0.000 0.804 130 E HN 0.666 nan 8.360 nan 0.000 0.477 131 E N 0.340 120.527 120.200 -0.022 0.000 2.204 131 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 131 E C 1.813 178.375 176.600 -0.064 0.000 0.990 131 E CA 1.299 57.675 56.400 -0.041 0.000 0.821 131 E CB -0.304 29.373 29.700 -0.038 0.000 0.750 131 E HN 0.180 nan 8.360 nan 0.000 0.477 132 S N -0.764 114.914 115.700 -0.038 0.000 2.368 132 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 132 S C 1.672 176.272 174.600 -0.001 0.000 1.030 132 S CA 0.912 59.096 58.200 -0.026 0.000 0.999 132 S CB -0.252 62.951 63.200 0.005 0.000 0.844 132 S HN 0.316 nan 8.310 nan 0.000 0.459 133 L N 1.179 122.405 121.223 0.006 0.000 2.456 133 L HA 0.207 4.546 4.340 -0.001 0.000 0.224 133 L C 2.319 179.217 176.870 0.046 0.000 1.148 133 L CA 1.426 56.283 54.840 0.028 0.000 0.825 133 L CB -0.550 41.516 42.059 0.012 0.000 0.937 133 L HN 0.301 nan 8.230 nan 0.000 0.450 134 K N -1.400 118.990 120.400 -0.017 0.000 2.225 134 K HA 0.150 4.469 4.320 -0.001 0.000 0.204 134 K C 1.567 178.032 176.600 -0.224 0.000 1.047 134 K CA 1.397 57.662 56.287 -0.038 0.000 0.970 134 K CB 0.475 32.925 32.500 -0.082 0.000 0.939 134 K HN 0.384 nan 8.250 nan 0.000 0.472 135 T N -3.798 110.521 114.554 -0.392 0.000 3.058 135 T HA 0.204 4.554 4.350 -0.001 0.000 0.278 135 T C 1.141 175.405 174.700 -0.726 0.000 0.974 135 T CA 0.625 62.346 62.100 -0.631 0.000 0.893 135 T CB 0.907 69.564 68.868 -0.352 0.000 1.138 135 T HN 0.303 nan 8.240 nan 0.000 0.529 136 G N 2.610 111.048 108.800 -0.602 0.000 2.166 136 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.260 136 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.260 136 G C 0.429 175.270 174.900 -0.099 0.000 0.986 136 G CA 0.243 45.204 45.100 -0.232 0.000 0.683 136 G HN 0.695 nan 8.290 nan 0.000 0.527 137 N N -1.944 116.676 118.700 -0.133 0.000 2.735 137 N HA -0.273 4.466 4.740 -0.001 0.000 0.248 137 N C 1.521 176.991 175.510 -0.068 0.000 1.083 137 N CA 1.374 54.378 53.050 -0.077 0.000 0.703 137 N CB -1.204 37.261 38.487 -0.036 0.000 1.005 137 N HN 1.486 nan 8.380 nan 0.000 0.550 138 A N -0.070 122.671 122.820 -0.131 0.000 2.172 138 A HA 0.349 4.668 4.320 -0.001 0.000 0.216 138 A C 1.484 179.013 177.584 -0.093 0.000 1.154 138 A CA 1.915 53.849 52.037 -0.171 0.000 0.701 138 A CB -0.202 18.543 19.000 -0.425 0.000 0.789 138 A HN 1.273 nan 8.150 nan 0.000 0.465 139 G N -1.635 107.145 108.800 -0.033 0.000 2.698 139 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.225 139 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.225 139 G C -2.908 172.123 174.900 0.218 0.000 1.345 139 G CA -0.460 44.686 45.100 0.076 0.000 0.871 139 G HN 0.300 nan 8.290 nan 0.000 0.540 140 P HA 0.417 nan 4.420 nan 0.000 0.274 140 P C -0.246 177.160 177.300 0.177 0.000 1.260 140 P CA -0.101 63.097 63.100 0.163 0.000 0.793 140 P CB 0.249 31.999 31.700 0.083 0.000 1.048 141 R N 1.261 121.787 120.500 0.044 0.000 2.312 141 R HA 0.284 4.623 4.340 -0.001 0.000 0.310 141 R C -1.851 174.405 176.300 -0.073 0.000 1.064 141 R CA -1.340 54.696 56.100 -0.105 0.000 0.983 141 R CB 0.723 30.916 30.300 -0.178 0.000 1.139 141 R HN 0.369 nan 8.270 nan 0.000 0.536 142 P HA 0.004 nan 4.420 nan 0.000 0.227 142 P C -0.303 176.977 177.300 -0.033 0.000 1.161 142 P CA 0.675 63.759 63.100 -0.028 0.000 0.788 142 P CB 0.581 32.275 31.700 -0.010 0.000 0.822 143 A N -0.939 121.850 122.820 -0.053 0.000 2.574 143 A HA 0.651 4.970 4.320 -0.001 0.000 0.297 143 A C -0.695 176.858 177.584 -0.053 0.000 1.062 143 A CA -0.354 51.662 52.037 -0.035 0.000 0.686 143 A CB 0.877 19.870 19.000 -0.012 0.000 1.285 143 A HN 0.263 nan 8.150 nan 0.000 0.403 144 c N -0.839 117.741 118.600 -0.032 0.000 3.340 144 c HA 1.070 5.639 4.570 -0.001 0.000 0.333 144 c C 0.154 174.248 174.090 0.006 0.000 1.464 144 c CA -0.293 56.017 56.329 -0.031 0.000 1.337 144 c CB 1.243 43.713 42.510 -0.068 0.000 1.740 144 c HN 2.293 nan 8.230 nan 0.000 0.450 145 G N -0.254 108.558 108.800 0.019 0.000 2.755 145 G HA2 0.583 4.543 3.960 -0.001 0.000 0.297 145 G HA3 0.583 4.543 3.960 -0.001 0.000 0.297 145 G C -1.529 173.387 174.900 0.026 0.000 1.441 145 G CA -0.433 44.686 45.100 0.032 0.000 0.964 145 G HN 1.090 nan 8.290 nan 0.000 0.540 146 V N 2.367 122.291 119.914 0.016 0.000 2.614 146 V HA 0.237 4.356 4.120 -0.001 0.000 0.291 146 V C 0.771 176.860 176.094 -0.008 0.000 1.049 146 V CA -0.264 62.035 62.300 -0.002 0.000 1.038 146 V CB 1.265 33.087 31.823 -0.003 0.000 0.980 146 V HN 0.555 nan 8.190 nan 0.000 0.481 147 I N 4.497 125.033 120.570 -0.056 0.000 2.436 147 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 147 I C 0.929 176.996 176.117 -0.082 0.000 1.083 147 I CA 0.530 61.773 61.300 -0.096 0.000 1.372 147 I CB 0.455 38.292 38.000 -0.271 0.000 1.408 147 I HN 0.747 nan 8.210 nan 0.000 0.516 148 G N 6.491 115.273 108.800 -0.031 0.000 2.511 148 G HA2 0.597 4.556 3.960 -0.001 0.000 0.318 148 G HA3 0.597 4.556 3.960 -0.001 0.000 0.318 148 G C -0.912 173.980 174.900 -0.013 0.000 1.210 148 G CA -0.680 44.405 45.100 -0.025 0.000 0.969 148 G HN 0.211 nan 8.290 nan 0.000 0.484 149 L N 0.646 121.860 121.223 -0.015 0.000 2.380 149 L HA 0.639 4.978 4.340 -0.001 0.000 0.273 149 L C 0.956 177.832 176.870 0.009 0.000 1.138 149 L CA 0.184 55.020 54.840 -0.006 0.000 0.832 149 L CB 1.017 43.069 42.059 -0.011 0.000 1.124 149 L HN 0.680 nan 8.230 nan 0.000 0.454 150 T N 2.749 117.315 114.554 0.019 0.000 2.618 150 T HA 0.746 5.095 4.350 -0.001 0.000 0.286 150 T C -1.052 173.660 174.700 0.019 0.000 1.027 150 T CA -0.396 61.717 62.100 0.021 0.000 1.063 150 T CB 1.362 70.249 68.868 0.031 0.000 1.440 150 T HN 0.640 nan 8.240 nan 0.000 0.505 151 N N 0.000 118.711 118.700 0.018 0.000 1.763 151 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 151 N CA 0.000 53.059 53.050 0.015 0.000 0.885 151 N CB 0.000 38.496 38.487 0.014 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667