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 1yy8_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLKQSGPG LVQPSQSLSI TcTVSGFSLT NYGVHWVRQS PGKGLEWLGV DATA SEQUENCE IWSGGNTDYN TPFTSRLSIN KDNSKSQVFF KMNSLQSNDT AIYYcARALT DATA SEQUENCE YYDYEFAYWG QGTLVTVSAA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKRVEPK S 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 2 V N 3.596 123.425 119.914 -0.141 0.000 2.572 2 V HA 0.498 4.617 4.120 -0.001 0.000 0.291 2 V C 0.251 176.276 176.094 -0.114 0.000 1.039 2 V CA 0.437 62.588 62.300 -0.247 0.000 1.055 2 V CB 1.027 32.276 31.823 -0.957 0.000 0.969 2 V HN 0.923 nan 8.190 nan 0.000 0.482 3 Q N 4.360 124.154 119.800 -0.010 0.000 2.377 3 Q HA 0.657 4.997 4.340 -0.001 0.000 0.279 3 Q C -1.939 174.090 176.000 0.048 0.000 1.049 3 Q CA -0.945 54.875 55.803 0.029 0.000 0.825 3 Q CB 2.787 31.534 28.738 0.014 0.000 1.401 3 Q HN 0.473 nan 8.270 nan 0.000 0.404 4 L N 1.569 122.819 121.223 0.046 0.000 2.381 4 L HA 0.522 4.861 4.340 -0.001 0.000 0.274 4 L C -0.932 175.939 176.870 0.002 0.000 0.988 4 L CA -0.276 54.570 54.840 0.010 0.000 0.824 4 L CB 1.819 43.870 42.059 -0.014 0.000 1.263 4 L HN 0.389 nan 8.230 nan 0.000 0.410 5 K N 3.231 123.619 120.400 -0.020 0.000 2.463 5 K HA 0.580 4.899 4.320 -0.001 0.000 0.255 5 K C -1.038 175.556 176.600 -0.010 0.000 0.942 5 K CA -0.725 55.557 56.287 -0.008 0.000 0.814 5 K CB 2.234 34.727 32.500 -0.011 0.000 1.122 5 K HN 0.526 nan 8.250 nan 0.000 0.425 6 Q N 0.834 120.636 119.800 0.003 0.000 2.215 6 Q HA 0.319 4.658 4.340 -0.001 0.000 0.256 6 Q C -0.070 175.943 176.000 0.022 0.000 0.972 6 Q CA -0.903 54.914 55.803 0.023 0.000 0.889 6 Q CB 1.623 30.378 28.738 0.027 0.000 1.281 6 Q HN 0.682 nan 8.270 nan 0.000 0.456 7 S N -0.003 115.722 115.700 0.041 0.000 2.589 7 S HA 0.319 4.788 4.470 -0.001 0.000 0.265 7 S C 0.592 175.191 174.600 -0.002 0.000 1.342 7 S CA -0.561 57.653 58.200 0.023 0.000 1.005 7 S CB 0.312 63.537 63.200 0.041 0.000 0.909 7 S HN 0.720 nan 8.310 nan 0.000 0.555 8 G N 0.987 109.775 108.800 -0.019 0.000 2.636 8 G HA2 0.447 4.406 3.960 -0.001 0.000 0.246 8 G HA3 0.447 4.406 3.960 -0.001 0.000 0.246 8 G C -2.192 172.675 174.900 -0.055 0.000 1.216 8 G CA -1.197 43.877 45.100 -0.043 0.000 0.854 8 G HN 0.667 nan 8.290 nan 0.000 0.572 9 P HA 0.475 nan 4.420 nan 0.000 0.272 9 P C 0.110 177.354 177.300 -0.093 0.000 1.230 9 P CA 0.048 63.099 63.100 -0.083 0.000 0.788 9 P CB 1.577 33.219 31.700 -0.097 0.000 0.949 10 G N 0.148 108.899 108.800 -0.081 0.000 2.466 10 G HA2 0.396 4.355 3.960 -0.001 0.000 0.291 10 G HA3 0.396 4.355 3.960 -0.001 0.000 0.291 10 G C -2.142 172.729 174.900 -0.047 0.000 1.460 10 G CA -0.699 44.359 45.100 -0.071 0.000 0.791 10 G HN 0.594 nan 8.290 nan 0.000 0.505 11 L N 0.774 121.987 121.223 -0.016 0.000 2.326 11 L HA 0.828 5.167 4.340 -0.001 0.000 0.278 11 L C -0.162 176.729 176.870 0.035 0.000 1.092 11 L CA -0.720 54.138 54.840 0.029 0.000 0.810 11 L CB 1.512 43.633 42.059 0.102 0.000 1.153 11 L HN 0.728 nan 8.230 nan 0.000 0.439 12 V N 5.185 125.125 119.914 0.044 0.000 2.656 12 V HA 0.511 4.630 4.120 -0.001 0.000 0.307 12 V C -0.741 175.385 176.094 0.054 0.000 1.051 12 V CA -0.655 61.663 62.300 0.030 0.000 0.893 12 V CB 2.019 33.843 31.823 0.002 0.000 0.999 12 V HN 0.854 nan 8.190 nan 0.000 0.426 13 Q N 5.680 125.506 119.800 0.044 0.000 2.299 13 Q HA 0.398 4.738 4.340 -0.001 0.000 0.246 13 Q C -2.479 173.544 176.000 0.038 0.000 0.935 13 Q CA -2.033 53.799 55.803 0.048 0.000 0.887 13 Q CB 0.850 29.609 28.738 0.036 0.000 1.223 13 Q HN 0.539 nan 8.270 nan 0.000 0.439 14 P HA -0.045 nan 4.420 nan 0.000 0.264 14 P C -0.105 177.209 177.300 0.022 0.000 1.183 14 P CA 0.783 63.905 63.100 0.037 0.000 0.763 14 P CB 0.521 32.244 31.700 0.038 0.000 0.807 15 S N -0.996 114.715 115.700 0.018 0.000 2.691 15 S HA -0.186 4.283 4.470 -0.001 0.000 0.262 15 S C 0.583 175.182 174.600 -0.002 0.000 1.284 15 S CA 0.987 59.191 58.200 0.007 0.000 1.372 15 S CB -1.323 61.880 63.200 0.005 0.000 1.693 15 S HN 0.622 nan 8.310 nan 0.000 0.647 16 Q N 0.422 120.222 119.800 -0.000 0.000 2.173 16 Q HA 0.612 4.951 4.340 -0.001 0.000 0.186 16 Q C 0.268 176.253 176.000 -0.025 0.000 1.018 16 Q CA -0.230 55.565 55.803 -0.012 0.000 1.064 16 Q CB 1.002 29.736 28.738 -0.007 0.000 1.130 16 Q HN 0.293 nan 8.270 nan 0.000 0.553 17 S N -0.011 115.665 115.700 -0.040 0.000 2.617 17 S HA 0.496 4.965 4.470 -0.001 0.000 0.283 17 S C -1.225 173.331 174.600 -0.072 0.000 1.189 17 S CA -0.667 57.494 58.200 -0.065 0.000 1.036 17 S CB 0.593 63.746 63.200 -0.079 0.000 1.014 17 S HN 0.350 nan 8.310 nan 0.000 0.522 18 L N 3.568 124.730 121.223 -0.102 0.000 2.333 18 L HA 0.768 5.107 4.340 -0.001 0.000 0.280 18 L C -0.622 176.178 176.870 -0.117 0.000 1.004 18 L CA 0.143 54.915 54.840 -0.114 0.000 0.820 18 L CB 1.677 43.644 42.059 -0.153 0.000 1.247 18 L HN 0.561 nan 8.230 nan 0.000 0.416 19 S N 5.633 121.284 115.700 -0.082 0.000 2.594 19 S HA 0.820 5.289 4.470 -0.001 0.000 0.296 19 S C -0.930 173.666 174.600 -0.007 0.000 1.124 19 S CA -0.502 57.668 58.200 -0.050 0.000 1.011 19 S CB 0.594 63.765 63.200 -0.049 0.000 1.016 19 S HN 0.568 nan 8.310 nan 0.000 0.485 20 I N 2.964 123.552 120.570 0.031 0.000 2.730 20 I HA 0.424 4.594 4.170 -0.001 0.000 0.298 20 I C -0.353 175.858 176.117 0.155 0.000 1.089 20 I CA -0.621 60.715 61.300 0.060 0.000 1.041 20 I CB 2.750 40.757 38.000 0.012 0.000 1.235 20 I HN 0.421 nan 8.210 nan 0.000 0.423 21 T N 3.381 118.047 114.554 0.186 0.000 2.823 21 T HA 0.303 4.653 4.350 -0.001 0.000 0.279 21 T C -1.075 173.722 174.700 0.162 0.000 0.998 21 T CA -0.382 61.819 62.100 0.169 0.000 0.994 21 T CB 1.356 70.312 68.868 0.147 0.000 0.960 21 T HN 0.648 nan 8.240 nan 0.000 0.448 22 c N 4.261 122.936 118.600 0.125 0.000 2.316 22 c HA 0.657 5.226 4.570 -0.001 0.000 0.324 22 c C 0.167 174.208 174.090 -0.080 0.000 1.226 22 c CA -0.313 56.033 56.329 0.029 0.000 1.450 22 c CB -0.895 41.587 42.510 -0.046 0.000 2.123 22 c HN 0.914 nan 8.230 nan 0.000 0.454 23 T N 6.003 120.510 114.554 -0.078 0.000 2.749 23 T HA 0.510 4.860 4.350 -0.001 0.000 0.287 23 T C 0.128 174.753 174.700 -0.124 0.000 0.970 23 T CA -0.286 61.748 62.100 -0.110 0.000 0.980 23 T CB 1.025 69.849 68.868 -0.074 0.000 0.924 23 T HN 0.964 nan 8.240 nan 0.000 0.456 24 V N 1.341 121.134 119.914 -0.201 0.000 2.850 24 V HA 1.011 5.130 4.120 -0.001 0.000 0.315 24 V C -0.240 175.655 176.094 -0.332 0.000 1.064 24 V CA -0.837 61.297 62.300 -0.276 0.000 0.979 24 V CB 1.802 33.301 31.823 -0.540 0.000 1.039 24 V HN 0.984 nan 8.190 nan 0.000 0.452 25 S N 0.451 115.981 115.700 -0.284 0.000 2.570 25 S HA 0.820 5.289 4.470 -0.001 0.000 0.270 25 S C 0.485 175.010 174.600 -0.126 0.000 1.149 25 S CA 0.139 58.210 58.200 -0.215 0.000 0.837 25 S CB 1.146 64.278 63.200 -0.112 0.000 1.124 25 S HN 2.745 nan 8.310 nan 0.000 0.465 26 G N 0.215 108.963 108.800 -0.088 0.000 2.175 26 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.244 26 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.244 26 G C -0.169 174.788 174.900 0.095 0.000 0.982 26 G CA 0.633 45.731 45.100 -0.004 0.000 0.641 26 G HN 2.097 nan 8.290 nan 0.000 0.527 27 F N -1.118 118.757 119.950 -0.125 0.000 2.741 27 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 27 F C -0.566 175.227 175.800 -0.012 0.000 1.149 27 F CA -0.991 56.961 58.000 -0.081 0.000 0.930 27 F CB 1.026 39.883 39.000 -0.238 0.000 1.312 27 F HN 0.451 nan 8.300 nan 0.000 0.450 28 S N 1.457 117.252 115.700 0.158 0.000 2.489 28 S HA 0.511 4.981 4.470 -0.001 0.000 0.291 28 S C 0.622 175.327 174.600 0.175 0.000 1.151 28 S CA -0.795 57.418 58.200 0.022 0.000 1.082 28 S CB 1.023 64.268 63.200 0.075 0.000 1.019 28 S HN 0.826 nan 8.310 nan 0.000 0.492 29 L N 3.536 124.766 121.223 0.011 0.000 2.265 29 L HA -0.049 4.290 4.340 -0.001 0.000 0.215 29 L C 2.678 179.651 176.870 0.172 0.000 1.117 29 L CA 1.479 56.398 54.840 0.132 0.000 0.782 29 L CB -0.856 41.219 42.059 0.026 0.000 0.914 29 L HN 0.897 nan 8.230 nan 0.000 0.441 30 T N -4.482 110.143 114.554 0.118 0.000 3.072 30 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 30 T C 1.418 176.163 174.700 0.076 0.000 1.127 30 T CA 0.768 62.920 62.100 0.087 0.000 1.107 30 T CB -0.133 68.763 68.868 0.046 0.000 0.910 30 T HN 0.260 nan 8.240 nan 0.000 0.513 31 N N -0.340 118.441 118.700 0.135 0.000 2.227 31 N HA 0.221 4.960 4.740 -0.001 0.000 0.196 31 N C -0.963 174.468 175.510 -0.132 0.000 1.142 31 N CA 0.060 53.098 53.050 -0.018 0.000 0.887 31 N CB 0.611 39.098 38.487 -0.000 0.000 1.022 31 N HN 0.483 nan 8.380 nan 0.000 0.500 32 Y N -0.417 120.029 120.300 0.244 0.000 2.524 32 Y HA 0.570 5.120 4.550 -0.001 0.000 0.347 32 Y C 0.761 176.813 175.900 0.253 0.000 1.005 32 Y CA -1.296 56.951 58.100 0.245 0.000 1.025 32 Y CB 1.627 40.142 38.460 0.091 0.000 1.275 32 Y HN -0.181 nan 8.280 nan 0.000 0.460 33 G N 0.711 109.760 108.800 0.415 0.000 2.537 33 G HA2 0.519 4.478 3.960 -0.001 0.000 0.273 33 G HA3 0.519 4.478 3.960 -0.001 0.000 0.273 33 G C -1.392 173.552 174.900 0.073 0.000 1.189 33 G CA -0.455 44.744 45.100 0.166 0.000 0.881 33 G HN 0.412 nan 8.290 nan 0.000 0.535 34 V N 1.853 121.710 119.914 -0.095 0.000 2.531 34 V HA 0.358 4.477 4.120 -0.001 0.000 0.301 34 V C -0.456 175.486 176.094 -0.254 0.000 1.034 34 V CA -0.771 61.479 62.300 -0.082 0.000 0.865 34 V CB 1.333 33.134 31.823 -0.037 0.000 0.995 34 V HN 0.782 nan 8.190 nan 0.000 0.424 35 H N 2.342 121.193 119.070 -0.365 0.000 2.525 35 H HA 0.430 4.986 4.556 -0.001 0.000 0.340 35 H C -1.433 173.534 175.328 -0.601 0.000 1.168 35 H CA -0.490 55.359 56.048 -0.331 0.000 1.247 35 H CB 1.999 31.625 29.762 -0.227 0.000 1.568 35 H HN 0.552 nan 8.280 nan 0.000 0.536 36 W N 0.696 121.844 121.300 -0.253 0.000 2.702 36 W HA 0.485 5.145 4.660 -0.001 0.000 0.331 36 W C -0.984 175.345 176.519 -0.317 0.000 1.049 36 W CA -0.430 56.752 57.345 -0.272 0.000 1.230 36 W CB 1.659 31.003 29.460 -0.193 0.000 1.408 36 W HN 0.158 nan 8.180 nan 0.000 0.492 37 V N 3.520 123.412 119.914 -0.037 0.000 2.808 37 V HA 0.597 4.716 4.120 -0.001 0.000 0.308 37 V C -0.376 175.757 176.094 0.064 0.000 1.099 37 V CA -1.340 60.978 62.300 0.030 0.000 0.920 37 V CB 2.017 33.895 31.823 0.092 0.000 1.014 37 V HN 0.589 nan 8.190 nan 0.000 0.425 38 R N 2.976 123.440 120.500 -0.059 0.000 2.892 38 R HA 0.855 5.195 4.340 -0.001 0.000 0.265 38 R C -1.009 175.250 176.300 -0.067 0.000 1.025 38 R CA -0.916 55.030 56.100 -0.256 0.000 0.982 38 R CB 2.323 32.153 30.300 -0.784 0.000 1.185 38 R HN 0.648 nan 8.270 nan 0.000 0.484 39 Q N 1.775 121.523 119.800 -0.087 0.000 2.294 39 Q HA 0.291 4.630 4.340 -0.001 0.000 0.264 39 Q C -1.403 174.577 176.000 -0.033 0.000 0.992 39 Q CA -0.504 55.305 55.803 0.011 0.000 0.747 39 Q CB 2.205 31.014 28.738 0.118 0.000 1.262 39 Q HN 0.806 nan 8.270 nan 0.000 0.452 40 S N 4.625 120.320 115.700 -0.009 0.000 2.576 40 S HA 0.316 4.786 4.470 -0.001 0.000 0.276 40 S C -2.409 172.204 174.600 0.022 0.000 1.339 40 S CA -0.863 57.343 58.200 0.009 0.000 1.039 40 S CB 0.532 63.754 63.200 0.036 0.000 0.902 40 S HN 0.578 nan 8.310 nan 0.000 0.516 41 P HA 0.044 nan 4.420 nan 0.000 0.259 41 P C 0.731 178.051 177.300 0.034 0.000 1.163 41 P CA 1.145 64.264 63.100 0.032 0.000 0.760 41 P CB -0.126 31.601 31.700 0.044 0.000 0.762 42 G N 1.967 110.785 108.800 0.030 0.000 2.390 42 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.299 42 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.299 42 G C 0.135 175.053 174.900 0.029 0.000 1.002 42 G CA 0.230 45.347 45.100 0.028 0.000 0.979 42 G HN 0.498 nan 8.290 nan 0.000 0.513 43 K N -1.218 119.200 120.400 0.029 0.000 2.213 43 K HA 0.721 5.040 4.320 -0.001 0.000 0.254 43 K C 0.899 177.519 176.600 0.034 0.000 1.062 43 K CA -0.243 56.065 56.287 0.035 0.000 0.884 43 K CB 0.957 33.482 32.500 0.042 0.000 1.437 43 K HN 0.304 nan 8.250 nan 0.000 0.464 44 G N 0.243 109.070 108.800 0.044 0.000 2.510 44 G HA2 0.537 4.497 3.960 -0.001 0.000 0.280 44 G HA3 0.537 4.497 3.960 -0.001 0.000 0.280 44 G C -0.528 174.413 174.900 0.067 0.000 1.386 44 G CA -0.648 44.482 45.100 0.049 0.000 1.047 44 G HN 0.254 nan 8.290 nan 0.000 0.527 45 L N -0.381 120.896 121.223 0.089 0.000 2.343 45 L HA 0.530 4.869 4.340 -0.001 0.000 0.275 45 L C 0.088 177.061 176.870 0.170 0.000 1.056 45 L CA -0.430 54.489 54.840 0.131 0.000 0.804 45 L CB 1.769 43.922 42.059 0.156 0.000 1.203 45 L HN 0.596 nan 8.230 nan 0.000 0.440 46 E N 1.871 122.180 120.200 0.182 0.000 2.265 46 E HA 0.137 4.487 4.350 -0.001 0.000 0.262 46 E C -1.654 175.101 176.600 0.259 0.000 0.889 46 E CA -0.743 55.793 56.400 0.227 0.000 0.789 46 E CB 1.181 30.994 29.700 0.188 0.000 1.221 46 E HN 0.498 nan 8.360 nan 0.000 0.414 47 W N 6.536 127.936 121.300 0.167 0.000 2.253 47 W HA 0.200 4.860 4.660 -0.000 0.000 0.322 47 W C -0.390 176.223 176.519 0.156 0.000 1.342 47 W CA -0.011 57.443 57.345 0.181 0.000 1.218 47 W CB 0.630 30.254 29.460 0.274 0.000 1.205 47 W HN 0.686 nan 8.180 nan 0.000 0.551 48 L N 5.188 126.106 121.223 -0.508 0.000 2.467 48 L HA 0.531 4.871 4.340 -0.001 0.000 0.213 48 L C 1.211 177.644 176.870 -0.727 0.000 1.053 48 L CA 0.505 55.003 54.840 -0.570 0.000 0.847 48 L CB -0.378 41.421 42.059 -0.433 0.000 1.075 48 L HN 0.658 nan 8.230 nan 0.000 0.479 49 G N -0.661 107.466 108.800 -1.122 0.000 2.320 49 G HA2 0.409 4.369 3.960 -0.001 0.000 0.296 49 G HA3 0.409 4.369 3.960 -0.001 0.000 0.296 49 G C -2.192 172.442 174.900 -0.442 0.000 1.306 49 G CA 0.017 44.664 45.100 -0.755 0.000 0.836 49 G HN -0.204 nan 8.290 nan 0.000 0.517 50 V N -0.473 119.284 119.914 -0.260 0.000 3.098 50 V HA 0.758 4.877 4.120 -0.001 0.000 0.294 50 V C -1.687 174.116 176.094 -0.486 0.000 1.351 50 V CA -0.737 61.276 62.300 -0.478 0.000 0.999 50 V CB 1.822 32.993 31.823 -1.087 0.000 1.104 50 V HN 1.268 nan 8.190 nan 0.000 0.438 51 I N 5.903 126.243 120.570 -0.384 0.000 2.382 51 I HA 0.569 4.738 4.170 -0.001 0.000 0.286 51 I C -0.572 175.400 176.117 -0.242 0.000 1.002 51 I CA -0.360 60.814 61.300 -0.210 0.000 1.135 51 I CB 0.905 38.916 38.000 0.019 0.000 1.288 51 I HN 0.805 nan 8.210 nan 0.000 0.448 52 W N 4.842 126.163 121.300 0.035 0.000 2.086 52 W HA 0.272 4.932 4.660 -0.001 0.000 0.355 52 W C 1.788 178.356 176.519 0.082 0.000 1.313 52 W CA -0.410 56.971 57.345 0.060 0.000 1.358 52 W CB 0.304 29.805 29.460 0.068 0.000 1.166 52 W HN 0.459 nan 8.180 nan 0.000 0.630 53 S N 1.139 117.083 115.700 0.406 0.000 2.378 53 S HA -0.237 4.233 4.470 -0.001 0.000 0.229 53 S C 1.807 176.510 174.600 0.171 0.000 1.052 53 S CA 1.937 60.279 58.200 0.237 0.000 1.084 53 S CB -0.984 62.311 63.200 0.157 0.000 0.950 53 S HN 0.795 nan 8.310 nan 0.000 0.440 54 G N -0.684 108.220 108.800 0.174 0.000 2.848 54 G HA2 0.371 4.331 3.960 -0.001 0.000 0.208 54 G HA3 0.371 4.331 3.960 -0.001 0.000 0.208 54 G C 0.948 175.925 174.900 0.128 0.000 1.152 54 G CA 0.544 45.715 45.100 0.118 0.000 0.789 54 G HN 0.906 nan 8.290 nan 0.000 0.531 55 G N -0.493 108.408 108.800 0.169 0.000 2.195 55 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.224 55 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.224 55 G C 0.369 175.363 174.900 0.157 0.000 0.990 55 G CA -0.066 45.120 45.100 0.143 0.000 0.639 55 G HN 0.440 nan 8.290 nan 0.000 0.514 56 N N 1.365 120.195 118.700 0.217 0.000 2.399 56 N HA 0.528 5.267 4.740 -0.001 0.000 0.250 56 N C 0.572 176.231 175.510 0.248 0.000 1.272 56 N CA 1.199 54.384 53.050 0.224 0.000 0.928 56 N CB 1.018 39.656 38.487 0.251 0.000 1.158 56 N HN 0.712 nan 8.380 nan 0.000 0.463 57 T N -2.525 112.092 114.554 0.105 0.000 2.906 57 T HA 0.542 4.891 4.350 -0.001 0.000 0.295 57 T C -1.238 173.345 174.700 -0.195 0.000 1.075 57 T CA -0.964 61.058 62.100 -0.130 0.000 1.005 57 T CB 2.182 70.831 68.868 -0.365 0.000 1.136 57 T HN 0.171 nan 8.240 nan 0.000 0.498 58 D N 0.686 120.912 120.400 -0.291 0.000 2.896 58 D HA 0.441 5.081 4.640 -0.001 0.000 0.241 58 D C -1.451 174.705 176.300 -0.241 0.000 1.188 58 D CA -0.201 53.752 54.000 -0.077 0.000 0.879 58 D CB 1.902 42.966 40.800 0.441 0.000 1.553 58 D HN 0.513 nan 8.370 nan 0.000 0.515 59 Y N 0.520 120.937 120.300 0.195 0.000 2.446 59 Y HA 0.268 4.817 4.550 -0.001 0.000 0.345 59 Y C 0.766 176.815 175.900 0.248 0.000 0.984 59 Y CA -1.133 57.026 58.100 0.097 0.000 1.058 59 Y CB 1.101 39.617 38.460 0.093 0.000 1.220 59 Y HN 0.179 nan 8.280 nan 0.000 0.455 60 N N 0.606 119.548 118.700 0.404 0.000 2.479 60 N HA -0.007 4.733 4.740 -0.001 0.000 0.257 60 N C 0.957 176.754 175.510 0.478 0.000 1.232 60 N CA 0.669 54.060 53.050 0.568 0.000 0.920 60 N CB 1.068 39.930 38.487 0.624 0.000 1.105 60 N HN 0.762 nan 8.380 nan 0.000 0.444 61 T N 3.400 118.164 114.554 0.350 0.000 2.649 61 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 61 T C -0.985 173.761 174.700 0.078 0.000 1.036 61 T CA 1.728 63.950 62.100 0.203 0.000 1.157 61 T CB -0.941 68.018 68.868 0.152 0.000 0.861 61 T HN 0.624 nan 8.240 nan 0.000 0.445 62 P HA 0.024 nan 4.420 nan 0.000 0.228 62 P C 0.503 177.368 177.300 -0.725 0.000 1.151 62 P CA 0.893 63.709 63.100 -0.473 0.000 0.770 62 P CB -0.170 31.062 31.700 -0.779 0.000 0.786 63 F N -3.569 116.417 119.950 0.061 0.000 2.706 63 F HA 0.206 4.732 4.527 -0.001 0.000 0.313 63 F C 2.001 177.760 175.800 -0.069 0.000 1.096 63 F CA 0.033 58.024 58.000 -0.015 0.000 1.219 63 F CB -1.223 37.758 39.000 -0.032 0.000 1.051 63 F HN -0.298 nan 8.300 nan 0.000 0.568 64 T N 0.207 114.851 114.554 0.149 0.000 2.718 64 T HA -0.267 4.082 4.350 -0.001 0.000 0.266 64 T C 2.165 176.884 174.700 0.032 0.000 1.033 64 T CA 2.439 64.627 62.100 0.147 0.000 1.151 64 T CB -0.320 68.644 68.868 0.159 0.000 0.853 64 T HN 0.453 nan 8.240 nan 0.000 0.466 65 S N 0.839 116.534 115.700 -0.008 0.000 2.492 65 S HA 0.056 4.526 4.470 -0.001 0.000 0.218 65 S C 1.601 176.153 174.600 -0.080 0.000 1.016 65 S CA -0.200 57.979 58.200 -0.034 0.000 0.916 65 S CB -0.048 63.140 63.200 -0.021 0.000 0.791 65 S HN 0.733 nan 8.310 nan 0.000 0.513 66 R N 0.051 120.496 120.500 -0.092 0.000 2.509 66 R HA 0.568 4.908 4.340 -0.001 0.000 0.300 66 R C -0.379 175.793 176.300 -0.214 0.000 0.985 66 R CA -0.501 55.530 56.100 -0.116 0.000 1.092 66 R CB -0.126 30.140 30.300 -0.056 0.000 1.237 66 R HN 0.361 nan 8.270 nan 0.000 0.546 67 L N 1.036 122.046 121.223 -0.355 0.000 2.381 67 L HA 0.610 4.949 4.340 -0.001 0.000 0.268 67 L C -1.151 175.201 176.870 -0.862 0.000 0.997 67 L CA -0.385 54.083 54.840 -0.621 0.000 0.818 67 L CB 2.411 44.096 42.059 -0.623 0.000 1.310 67 L HN 0.282 nan 8.230 nan 0.000 0.416 68 S N 4.631 119.901 115.700 -0.717 0.000 2.572 68 S HA 0.766 5.235 4.470 -0.001 0.000 0.274 68 S C -1.025 173.387 174.600 -0.314 0.000 1.150 68 S CA -0.676 57.266 58.200 -0.430 0.000 0.944 68 S CB 0.969 64.028 63.200 -0.235 0.000 1.071 68 S HN 0.549 nan 8.310 nan 0.000 0.479 69 I N 2.930 123.495 120.570 -0.008 0.000 2.436 69 I HA 0.510 4.680 4.170 -0.001 0.000 0.289 69 I C -0.434 175.751 176.117 0.113 0.000 1.010 69 I CA -0.601 60.707 61.300 0.012 0.000 1.098 69 I CB 2.002 40.073 38.000 0.120 0.000 1.266 69 I HN 0.715 nan 8.210 nan 0.000 0.434 70 N N 4.899 123.694 118.700 0.158 0.000 2.629 70 N HA 0.730 5.469 4.740 -0.001 0.000 0.279 70 N C -1.526 174.175 175.510 0.319 0.000 1.344 70 N CA -1.011 52.171 53.050 0.221 0.000 0.789 70 N CB 2.163 40.768 38.487 0.197 0.000 1.508 70 N HN 0.564 nan 8.380 nan 0.000 0.516 71 K N -1.126 119.462 120.400 0.312 0.000 2.578 71 K HA 0.474 4.793 4.320 -0.001 0.000 0.287 71 K C -2.093 174.673 176.600 0.276 0.000 1.010 71 K CA -0.886 55.537 56.287 0.227 0.000 0.889 71 K CB 1.779 34.330 32.500 0.085 0.000 1.514 71 K HN 0.269 nan 8.250 nan 0.000 0.424 72 D N 0.750 121.270 120.400 0.201 0.000 2.420 72 D HA 0.238 4.877 4.640 -0.001 0.000 0.255 72 D C -0.343 175.996 176.300 0.065 0.000 1.185 72 D CA -0.400 53.708 54.000 0.180 0.000 0.904 72 D CB 1.008 41.966 40.800 0.263 0.000 1.102 72 D HN 0.586 nan 8.370 nan 0.000 0.534 73 N N 1.107 119.839 118.700 0.052 0.000 2.149 73 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 73 N C 1.832 177.342 175.510 -0.000 0.000 1.019 73 N CA 1.379 54.440 53.050 0.018 0.000 0.857 73 N CB -0.008 38.497 38.487 0.030 0.000 0.997 73 N HN 0.526 nan 8.380 nan 0.000 0.426 74 S N 0.607 116.317 115.700 0.017 0.000 2.382 74 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 74 S C 1.516 176.113 174.600 -0.004 0.000 1.027 74 S CA 0.789 58.994 58.200 0.007 0.000 0.991 74 S CB -0.027 63.184 63.200 0.018 0.000 0.823 74 S HN 0.147 nan 8.310 nan 0.000 0.469 75 K N 0.965 121.371 120.400 0.009 0.000 2.404 75 K HA 0.268 4.587 4.320 -0.001 0.000 0.194 75 K C 0.291 176.858 176.600 -0.055 0.000 1.023 75 K CA 0.471 56.758 56.287 -0.000 0.000 1.094 75 K CB 0.018 32.551 32.500 0.056 0.000 0.841 75 K HN 0.404 nan 8.250 nan 0.000 0.523 76 S N 1.674 117.323 115.700 -0.085 0.000 3.581 76 S HA -0.180 4.290 4.470 -0.001 0.000 0.354 76 S C -0.289 174.201 174.600 -0.183 0.000 1.059 76 S CA 0.794 58.898 58.200 -0.160 0.000 1.060 76 S CB -1.187 61.894 63.200 -0.198 0.000 0.908 76 S HN 0.461 nan 8.310 nan 0.000 0.475 77 Q N -0.241 119.443 119.800 -0.194 0.000 2.337 77 Q HA 0.679 5.019 4.340 -0.001 0.000 0.266 77 Q C -0.573 175.082 176.000 -0.575 0.000 1.023 77 Q CA -0.750 54.828 55.803 -0.374 0.000 0.829 77 Q CB 2.279 30.775 28.738 -0.404 0.000 1.306 77 Q HN 0.220 nan 8.270 nan 0.000 0.449 78 V N 3.035 122.631 119.914 -0.529 0.000 2.495 78 V HA 0.492 4.612 4.120 -0.001 0.000 0.298 78 V C -1.039 174.827 176.094 -0.379 0.000 1.031 78 V CA -0.662 61.447 62.300 -0.318 0.000 0.871 78 V CB 1.030 32.913 31.823 0.099 0.000 0.988 78 V HN 0.586 nan 8.190 nan 0.000 0.432 79 F N 4.654 124.700 119.950 0.159 0.000 2.427 79 F HA 0.577 5.103 4.527 -0.001 0.000 0.346 79 F C -0.390 175.335 175.800 -0.126 0.000 1.120 79 F CA -0.536 57.487 58.000 0.038 0.000 1.033 79 F CB 1.417 40.411 39.000 -0.010 0.000 1.126 79 F HN 0.434 nan 8.300 nan 0.000 0.462 80 F N 4.642 124.369 119.950 -0.372 0.000 2.444 80 F HA 0.579 5.105 4.527 -0.001 0.000 0.342 80 F C -0.698 174.832 175.800 -0.450 0.000 1.121 80 F CA -0.672 56.859 58.000 -0.781 0.000 0.997 80 F CB 0.989 38.927 39.000 -1.770 0.000 1.130 80 F HN 0.398 nan 8.300 nan 0.000 0.454 81 K N 8.277 128.174 120.400 -0.837 0.000 2.535 81 K HA 0.456 4.775 4.320 -0.001 0.000 0.250 81 K C -1.852 174.317 176.600 -0.719 0.000 0.948 81 K CA -0.769 55.179 56.287 -0.564 0.000 0.796 81 K CB 1.773 34.083 32.500 -0.316 0.000 1.216 81 K HN 0.906 nan 8.250 nan 0.000 0.432 82 M N 3.853 123.134 119.600 -0.533 0.000 2.464 82 M HA 0.457 4.936 4.480 -0.001 0.000 0.308 82 M C -1.445 174.736 176.300 -0.199 0.000 1.127 82 M CA -0.614 54.450 55.300 -0.393 0.000 0.913 82 M CB 1.727 34.145 32.600 -0.303 0.000 1.689 82 M HN 0.567 nan 8.290 nan 0.000 0.445 83 N N 1.070 119.684 118.700 -0.144 0.000 2.483 83 N HA 0.400 5.139 4.740 -0.001 0.000 0.285 83 N C -0.853 174.632 175.510 -0.042 0.000 1.210 83 N CA 0.141 53.136 53.050 -0.090 0.000 0.931 83 N CB 1.611 40.042 38.487 -0.094 0.000 1.220 83 N HN 0.865 nan 8.380 nan 0.000 0.542 84 S N -0.523 115.158 115.700 -0.031 0.000 3.356 84 S HA -0.167 4.303 4.470 -0.001 0.000 0.376 84 S C 0.118 174.726 174.600 0.013 0.000 0.924 84 S CA 0.020 58.214 58.200 -0.010 0.000 1.316 84 S CB -1.706 61.486 63.200 -0.012 0.000 0.922 84 S HN 0.406 nan 8.310 nan 0.000 0.553 85 L N 1.439 122.674 121.223 0.020 0.000 2.397 85 L HA 0.375 4.714 4.340 -0.001 0.000 0.271 85 L C 0.992 177.894 176.870 0.054 0.000 1.148 85 L CA 0.575 55.445 54.840 0.050 0.000 0.825 85 L CB 0.445 42.532 42.059 0.046 0.000 1.117 85 L HN 0.639 nan 8.230 nan 0.000 0.456 86 Q N 1.030 120.874 119.800 0.073 0.000 2.495 86 Q HA 0.356 4.696 4.340 -0.001 0.000 0.283 86 Q C 1.024 177.075 176.000 0.085 0.000 1.097 86 Q CA -0.653 55.191 55.803 0.067 0.000 0.836 86 Q CB 1.575 30.348 28.738 0.057 0.000 1.426 86 Q HN 0.547 nan 8.270 nan 0.000 0.459 87 S N 1.173 116.921 115.700 0.079 0.000 2.380 87 S HA -0.205 4.264 4.470 -0.001 0.000 0.229 87 S C 1.410 176.069 174.600 0.100 0.000 1.043 87 S CA 1.706 59.960 58.200 0.090 0.000 1.038 87 S CB -0.153 63.094 63.200 0.078 0.000 0.872 87 S HN 0.531 nan 8.310 nan 0.000 0.456 88 N N 1.506 120.261 118.700 0.093 0.000 2.322 88 N HA -0.123 4.617 4.740 -0.001 0.000 0.189 88 N C 0.651 176.240 175.510 0.133 0.000 1.012 88 N CA 1.021 54.131 53.050 0.100 0.000 0.880 88 N CB -0.356 38.184 38.487 0.088 0.000 0.967 88 N HN 0.427 nan 8.380 nan 0.000 0.439 89 D N -0.847 119.648 120.400 0.158 0.000 2.328 89 D HA 0.022 4.661 4.640 -0.001 0.000 0.221 89 D C -0.139 176.312 176.300 0.253 0.000 1.072 89 D CA 0.198 54.336 54.000 0.230 0.000 0.850 89 D CB 0.068 41.018 40.800 0.250 0.000 0.922 89 D HN 0.027 nan 8.370 nan 0.000 0.516 90 T N 1.472 116.131 114.554 0.174 0.000 2.817 90 T HA 0.440 4.790 4.350 -0.001 0.000 0.295 90 T C 0.158 174.937 174.700 0.132 0.000 0.958 90 T CA 0.062 62.256 62.100 0.158 0.000 1.157 90 T CB 0.854 69.792 68.868 0.117 0.000 0.898 90 T HN 0.176 nan 8.240 nan 0.000 0.536 91 A N 3.902 126.816 122.820 0.157 0.000 2.490 91 A HA 0.575 4.894 4.320 -0.001 0.000 0.292 91 A C -1.462 176.126 177.584 0.007 0.000 1.047 91 A CA -0.882 51.160 52.037 0.009 0.000 0.632 91 A CB 0.662 19.556 19.000 -0.176 0.000 1.323 91 A HN 0.697 nan 8.150 nan 0.000 0.448 92 I N 1.203 121.692 120.570 -0.135 0.000 2.342 92 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 92 I C -1.180 174.719 176.117 -0.364 0.000 1.010 92 I CA -0.198 60.978 61.300 -0.206 0.000 1.308 92 I CB 0.737 38.563 38.000 -0.290 0.000 1.400 92 I HN 0.548 nan 8.210 nan 0.000 0.488 93 Y N 6.026 126.135 120.300 -0.317 0.000 2.341 93 Y HA 0.454 5.004 4.550 -0.001 0.000 0.337 93 Y C -0.545 175.179 175.900 -0.292 0.000 1.014 93 Y CA -0.480 57.475 58.100 -0.241 0.000 1.111 93 Y CB 1.024 39.334 38.460 -0.249 0.000 1.194 93 Y HN 0.322 nan 8.280 nan 0.000 0.462 94 Y N 1.484 121.809 120.300 0.042 0.000 2.485 94 Y HA 0.583 5.133 4.550 -0.001 0.000 0.345 94 Y C 0.074 175.729 175.900 -0.408 0.000 0.998 94 Y CA -1.374 56.695 58.100 -0.052 0.000 1.059 94 Y CB 1.431 39.984 38.460 0.155 0.000 1.234 94 Y HN 0.704 nan 8.280 nan 0.000 0.461 95 c N 0.594 118.859 118.600 -0.559 0.000 2.399 95 c HA 1.043 5.612 4.570 -0.001 0.000 0.348 95 c C -0.052 173.617 174.090 -0.701 0.000 1.183 95 c CA -0.779 54.830 56.329 -1.200 0.000 2.023 95 c CB 0.504 42.082 42.510 -1.554 0.000 2.361 95 c HN 1.052 nan 8.230 nan 0.000 0.521 96 A N 1.732 124.086 122.820 -0.778 0.000 2.610 96 A HA 0.889 5.209 4.320 -0.001 0.000 0.291 96 A C -1.166 176.117 177.584 -0.502 0.000 1.086 96 A CA -0.625 50.937 52.037 -0.792 0.000 0.677 96 A CB 1.400 19.433 19.000 -1.611 0.000 1.278 96 A HN 1.014 nan 8.150 nan 0.000 0.414 97 R N 0.271 120.558 120.500 -0.356 0.000 2.686 97 R HA 0.713 5.053 4.340 -0.001 0.000 0.286 97 R C -0.186 176.083 176.300 -0.052 0.000 0.969 97 R CA -0.158 55.832 56.100 -0.183 0.000 0.898 97 R CB 2.066 32.117 30.300 -0.415 0.000 1.183 97 R HN 1.164 nan 8.270 nan 0.000 0.456 98 A N 2.616 125.437 122.820 0.002 0.000 2.246 98 A HA 0.210 4.530 4.320 -0.001 0.000 0.291 98 A C 0.717 178.283 177.584 -0.029 0.000 1.103 98 A CA -0.501 51.499 52.037 -0.062 0.000 0.844 98 A CB 0.437 19.328 19.000 -0.182 0.000 1.136 98 A HN 0.693 nan 8.150 nan 0.000 0.500 99 L N 0.287 121.462 121.223 -0.079 0.000 2.046 99 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 99 L C 1.565 178.475 176.870 0.068 0.000 1.077 99 L CA 2.726 57.555 54.840 -0.017 0.000 0.747 99 L CB -0.752 41.257 42.059 -0.082 0.000 0.896 99 L HN 0.934 nan 8.230 nan 0.000 0.432 100 T N -4.854 109.663 114.554 -0.061 0.000 2.932 100 T HA 0.262 4.611 4.350 -0.001 0.000 0.289 100 T C 0.924 175.545 174.700 -0.132 0.000 1.039 100 T CA -0.092 61.941 62.100 -0.113 0.000 1.024 100 T CB 0.843 69.420 68.868 -0.485 0.000 1.090 100 T HN 0.284 nan 8.240 nan 0.000 0.496 101 Y N 1.176 121.383 120.300 -0.156 0.000 2.181 101 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 101 Y C 1.715 177.697 175.900 0.137 0.000 1.179 101 Y CA 1.423 59.470 58.100 -0.089 0.000 1.179 101 Y CB -1.134 37.194 38.460 -0.220 0.000 0.973 101 Y HN 0.807 nan 8.280 nan 0.000 0.519 102 Y N -1.736 118.314 120.300 -0.417 0.000 2.449 102 Y HA 0.401 4.951 4.550 -0.001 0.000 0.254 102 Y C 0.577 176.463 175.900 -0.023 0.000 1.140 102 Y CA -0.926 57.013 58.100 -0.268 0.000 1.272 102 Y CB -0.297 37.749 38.460 -0.690 0.000 1.114 102 Y HN 0.028 nan 8.280 nan 0.000 0.525 103 D N -0.176 119.899 120.400 -0.542 0.000 2.511 103 D HA 0.144 4.783 4.640 -0.001 0.000 0.276 103 D C -0.739 175.419 176.300 -0.236 0.000 1.220 103 D CA -0.344 53.508 54.000 -0.246 0.000 1.077 103 D CB 0.748 41.275 40.800 -0.454 0.000 1.126 103 D HN 0.183 nan 8.370 nan 0.000 0.583 104 Y N -0.933 119.146 120.300 -0.369 0.000 2.738 104 Y HA 0.210 4.759 4.550 -0.001 0.000 0.249 104 Y C -0.390 174.764 175.900 -1.244 0.000 1.157 104 Y CA -0.394 57.225 58.100 -0.802 0.000 1.189 104 Y CB 0.364 38.476 38.460 -0.581 0.000 1.262 104 Y HN 0.054 nan 8.280 nan 0.000 0.554 105 E N 0.893 120.722 120.200 -0.618 0.000 2.052 105 E HA 0.218 4.568 4.350 -0.001 0.000 0.283 105 E C -1.103 175.212 176.600 -0.474 0.000 1.071 105 E CA -0.133 55.980 56.400 -0.478 0.000 0.851 105 E CB -0.147 29.403 29.700 -0.251 0.000 1.066 105 E HN 0.172 nan 8.360 nan 0.000 0.396 106 F N 2.062 121.923 119.950 -0.149 0.000 2.464 106 F HA 0.244 4.770 4.527 -0.001 0.000 0.353 106 F C 1.336 177.055 175.800 -0.135 0.000 1.191 106 F CA -0.671 57.161 58.000 -0.279 0.000 1.147 106 F CB 0.674 39.352 39.000 -0.536 0.000 1.294 106 F HN 0.622 nan 8.300 nan 0.000 0.583 107 A N 3.327 126.073 122.820 -0.123 0.000 2.072 107 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 107 A C -0.157 177.094 177.584 -0.555 0.000 1.156 107 A CA 0.660 52.475 52.037 -0.370 0.000 0.701 107 A CB -0.161 18.461 19.000 -0.630 0.000 0.816 107 A HN 0.641 nan 8.150 nan 0.000 0.458 108 Y N -2.170 118.095 120.300 -0.059 0.000 2.373 108 Y HA 0.507 5.057 4.550 -0.001 0.000 0.336 108 Y C -0.991 174.803 175.900 -0.177 0.000 0.979 108 Y CA -0.995 57.077 58.100 -0.047 0.000 1.080 108 Y CB 1.289 39.649 38.460 -0.167 0.000 1.190 108 Y HN 0.260 nan 8.280 nan 0.000 0.446 109 W N 0.965 122.269 121.300 0.006 0.000 2.864 109 W HA 0.713 5.372 4.660 -0.001 0.000 0.343 109 W C 0.338 176.843 176.519 -0.023 0.000 1.109 109 W CA -1.259 56.039 57.345 -0.078 0.000 1.192 109 W CB 1.433 30.784 29.460 -0.182 0.000 1.426 109 W HN 0.689 nan 8.180 nan 0.000 0.529 110 G N 0.590 109.511 108.800 0.201 0.000 2.621 110 G HA2 0.310 4.270 3.960 -0.001 0.000 0.271 110 G HA3 0.310 4.270 3.960 -0.001 0.000 0.271 110 G C 0.068 175.122 174.900 0.258 0.000 1.236 110 G CA -0.403 44.781 45.100 0.141 0.000 0.958 110 G HN 0.511 nan 8.290 nan 0.000 0.512 111 Q N -0.701 119.195 119.800 0.161 0.000 2.403 111 Q HA 0.400 4.740 4.340 -0.001 0.000 0.203 111 Q C 1.064 177.144 176.000 0.133 0.000 0.932 111 Q CA 0.309 56.207 55.803 0.159 0.000 0.945 111 Q CB -0.073 28.706 28.738 0.068 0.000 1.045 111 Q HN 1.353 nan 8.270 nan 0.000 0.511 112 G N -0.316 108.508 108.800 0.041 0.000 2.705 112 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 112 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 112 G C -0.677 174.093 174.900 -0.218 0.000 1.285 112 G CA -0.446 44.405 45.100 -0.415 0.000 0.800 112 G HN 0.091 nan 8.290 nan 0.000 0.611 113 T N 1.850 116.280 114.554 -0.207 0.000 2.864 113 T HA 0.482 4.831 4.350 -0.001 0.000 0.299 113 T C -0.022 174.644 174.700 -0.058 0.000 1.011 113 T CA -0.431 61.617 62.100 -0.086 0.000 0.975 113 T CB 1.464 70.318 68.868 -0.024 0.000 0.962 113 T HN 1.034 nan 8.240 nan 0.000 0.448 114 L N 5.847 127.030 121.223 -0.067 0.000 2.315 114 L HA 0.530 4.870 4.340 -0.001 0.000 0.283 114 L C -0.716 176.146 176.870 -0.013 0.000 1.089 114 L CA 0.006 54.824 54.840 -0.037 0.000 0.833 114 L CB 0.309 42.326 42.059 -0.069 0.000 1.170 114 L HN 0.408 nan 8.230 nan 0.000 0.442 115 V N 4.455 124.404 119.914 0.058 0.000 2.370 115 V HA 0.463 4.582 4.120 -0.001 0.000 0.283 115 V C 0.233 176.357 176.094 0.051 0.000 1.023 115 V CA -0.504 61.811 62.300 0.025 0.000 0.857 115 V CB 1.414 33.218 31.823 -0.032 0.000 0.985 115 V HN 0.814 nan 8.190 nan 0.000 0.443 116 T N 4.464 119.021 114.554 0.005 0.000 2.794 116 T HA 0.517 4.866 4.350 -0.001 0.000 0.280 116 T C -0.239 174.500 174.700 0.065 0.000 0.987 116 T CA -0.367 61.745 62.100 0.021 0.000 0.993 116 T CB 1.650 70.471 68.868 -0.079 0.000 0.939 116 T HN 0.336 nan 8.240 nan 0.000 0.449 117 V N 3.327 123.303 119.914 0.102 0.000 2.311 117 V HA 0.679 4.798 4.120 -0.001 0.000 0.275 117 V C 0.044 176.224 176.094 0.143 0.000 1.022 117 V CA -0.300 62.065 62.300 0.108 0.000 0.830 117 V CB 0.967 32.851 31.823 0.100 0.000 1.012 117 V HN 0.928 nan 8.190 nan 0.000 0.452 118 S N 3.040 118.842 115.700 0.170 0.000 2.550 118 S HA 0.681 5.150 4.470 -0.001 0.000 0.270 118 S C 0.744 175.431 174.600 0.146 0.000 1.145 118 S CA 0.263 58.582 58.200 0.198 0.000 0.852 118 S CB 2.092 65.528 63.200 0.392 0.000 1.119 118 S HN 0.829 nan 8.310 nan 0.000 0.465 119 A N 2.190 125.060 122.820 0.084 0.000 2.119 119 A HA 0.563 4.883 4.320 -0.001 0.000 0.216 119 A C 1.325 178.924 177.584 0.026 0.000 1.152 119 A CA 1.088 53.153 52.037 0.046 0.000 0.708 119 A CB -0.987 18.024 19.000 0.019 0.000 0.805 119 A HN 1.238 nan 8.150 nan 0.000 0.460 120 A N 0.321 123.137 122.820 -0.006 0.000 2.297 120 A HA 0.462 4.782 4.320 -0.001 0.000 0.279 120 A C 0.866 178.468 177.584 0.030 0.000 1.219 120 A CA 0.548 52.524 52.037 -0.101 0.000 0.827 120 A CB -0.331 18.383 19.000 -0.476 0.000 1.129 120 A HN 1.169 nan 8.150 nan 0.000 0.511 121 S N -2.347 113.365 115.700 0.020 0.000 2.634 121 S HA 0.637 5.107 4.470 -0.001 0.000 0.296 121 S C -0.330 174.410 174.600 0.233 0.000 1.104 121 S CA -0.401 57.868 58.200 0.115 0.000 0.920 121 S CB 1.154 64.390 63.200 0.060 0.000 1.111 121 S HN 0.741 nan 8.310 nan 0.000 0.493 122 T N 2.057 116.752 114.554 0.235 0.000 2.901 122 T HA 0.374 4.724 4.350 -0.001 0.000 0.301 122 T C -0.225 174.627 174.700 0.253 0.000 1.012 122 T CA -0.105 62.172 62.100 0.294 0.000 1.135 122 T CB 0.147 69.135 68.868 0.200 0.000 0.936 122 T HN 0.659 nan 8.240 nan 0.000 0.539 123 K N 1.699 122.291 120.400 0.319 0.000 2.507 123 K HA 0.548 4.867 4.320 -0.001 0.000 0.251 123 K C 0.131 176.847 176.600 0.193 0.000 0.943 123 K CA -0.710 55.706 56.287 0.215 0.000 0.794 123 K CB 1.440 34.036 32.500 0.161 0.000 1.188 123 K HN 0.748 nan 8.250 nan 0.000 0.428 124 G N 3.885 112.768 108.800 0.139 0.000 2.569 124 G HA2 0.309 4.269 3.960 -0.001 0.000 0.249 124 G HA3 0.309 4.269 3.960 -0.001 0.000 0.249 124 G C -2.357 172.528 174.900 -0.025 0.000 1.216 124 G CA -0.948 44.193 45.100 0.067 0.000 0.845 124 G HN 0.465 nan 8.290 nan 0.000 0.568 125 P HA 0.297 nan 4.420 nan 0.000 0.278 125 P C -0.541 176.681 177.300 -0.131 0.000 1.266 125 P CA -0.450 62.600 63.100 -0.083 0.000 0.807 125 P CB 1.497 33.077 31.700 -0.200 0.000 1.094 126 S N -0.439 115.138 115.700 -0.206 0.000 2.472 126 S HA 0.435 4.905 4.470 -0.001 0.000 0.303 126 S C -0.351 173.848 174.600 -0.669 0.000 1.099 126 S CA -0.605 57.319 58.200 -0.459 0.000 1.077 126 S CB 0.997 63.864 63.200 -0.556 0.000 1.031 126 S HN 0.191 nan 8.310 nan 0.000 0.487 127 V N 4.425 123.943 119.914 -0.660 0.000 2.384 127 V HA 0.554 4.674 4.120 -0.001 0.000 0.287 127 V C -1.184 174.625 176.094 -0.475 0.000 1.020 127 V CA -0.523 61.499 62.300 -0.464 0.000 0.850 127 V CB 0.477 32.156 31.823 -0.241 0.000 0.987 127 V HN 0.718 nan 8.190 nan 0.000 0.436 128 F N 5.952 125.921 119.950 0.032 0.000 2.522 128 F HA 0.695 5.221 4.527 -0.001 0.000 0.324 128 F C -2.165 173.668 175.800 0.055 0.000 1.077 128 F CA -2.913 55.110 58.000 0.039 0.000 0.944 128 F CB 1.991 41.016 39.000 0.040 0.000 1.175 128 F HN 0.270 nan 8.300 nan 0.000 0.468 129 P HA 0.325 nan 4.420 nan 0.000 0.282 129 P C -1.071 176.333 177.300 0.174 0.000 1.249 129 P CA -0.263 62.953 63.100 0.192 0.000 0.806 129 P CB 1.617 33.413 31.700 0.159 0.000 0.984 130 L N 2.069 123.394 121.223 0.170 0.000 2.313 130 L HA 0.526 4.865 4.340 -0.001 0.000 0.273 130 L C 0.436 177.371 176.870 0.108 0.000 1.028 130 L CA -0.668 54.249 54.840 0.130 0.000 0.871 130 L CB 1.041 43.184 42.059 0.140 0.000 1.242 130 L HN 0.379 nan 8.230 nan 0.000 0.434 131 A N 5.618 128.488 122.820 0.082 0.000 2.305 131 A HA 0.836 5.156 4.320 -0.001 0.000 0.322 131 A C -2.105 175.503 177.584 0.039 0.000 1.187 131 A CA -1.236 50.840 52.037 0.066 0.000 0.825 131 A CB 0.566 19.607 19.000 0.069 0.000 1.164 131 A HN 0.411 nan 8.150 nan 0.000 0.498 132 P HA 0.493 nan 4.420 nan 0.000 0.312 132 P C -0.058 177.251 177.300 0.016 0.000 1.307 132 P CA 0.298 63.404 63.100 0.010 0.000 0.738 132 P CB 0.647 32.343 31.700 -0.007 0.000 1.422 133 S N -3.794 111.912 115.700 0.010 0.000 2.621 133 S HA 0.105 4.575 4.470 -0.001 0.000 0.271 133 S C 1.098 175.703 174.600 0.008 0.000 1.131 133 S CA -0.215 57.993 58.200 0.012 0.000 0.962 133 S CB -0.660 62.547 63.200 0.012 0.000 1.199 133 S HN 0.276 nan 8.310 nan 0.000 0.474 134 S N 1.816 117.521 115.700 0.008 0.000 2.383 134 S HA -0.081 4.388 4.470 -0.001 0.000 0.229 134 S C 1.274 175.876 174.600 0.003 0.000 1.030 134 S CA 1.628 59.832 58.200 0.006 0.000 1.002 134 S CB -0.571 62.632 63.200 0.006 0.000 0.829 134 S HN 0.770 nan 8.310 nan 0.000 0.467 135 K N 1.330 121.731 120.400 0.003 0.000 3.165 135 K HA 0.362 4.682 4.320 -0.001 0.000 0.259 135 K C 0.158 176.758 176.600 -0.001 0.000 1.282 135 K CA 0.057 56.344 56.287 0.001 0.000 1.259 135 K CB 0.325 32.825 32.500 0.001 0.000 1.546 135 K HN 0.143 nan 8.250 nan 0.000 0.384 136 S N -0.291 115.408 115.700 -0.003 0.000 2.702 136 S HA 0.072 4.542 4.470 -0.001 0.000 0.257 136 S C -0.588 174.004 174.600 -0.012 0.000 0.981 136 S CA -0.383 57.812 58.200 -0.007 0.000 1.414 136 S CB 0.399 63.595 63.200 -0.006 0.000 1.239 136 S HN 0.344 nan 8.310 nan 0.000 0.676 137 T N 2.250 116.799 114.554 -0.009 0.000 3.151 137 T HA 0.297 4.646 4.350 -0.001 0.000 0.332 137 T C -0.242 174.453 174.700 -0.009 0.000 1.245 137 T CA 0.062 62.156 62.100 -0.011 0.000 1.019 137 T CB 0.819 69.684 68.868 -0.006 0.000 1.109 137 T HN 0.176 nan 8.240 nan 0.000 0.621 138 S N 3.207 118.900 115.700 -0.012 0.000 2.701 138 S HA 0.423 4.893 4.470 -0.001 0.000 0.317 138 S C 1.361 175.956 174.600 -0.009 0.000 1.149 138 S CA 0.015 58.209 58.200 -0.009 0.000 1.052 138 S CB -0.922 62.272 63.200 -0.009 0.000 1.257 138 S HN 1.040 nan 8.310 nan 0.000 0.532 139 G N 3.134 111.930 108.800 -0.007 0.000 2.314 139 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.292 139 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.292 139 G C 1.119 176.015 174.900 -0.007 0.000 1.059 139 G CA 0.331 45.428 45.100 -0.006 0.000 0.982 139 G HN 2.011 nan 8.290 nan 0.000 0.505 140 G N -1.707 107.089 108.800 -0.007 0.000 2.212 140 G HA2 0.027 3.986 3.960 -0.001 0.000 0.266 140 G HA3 0.027 3.986 3.960 -0.001 0.000 0.266 140 G C 0.883 175.775 174.900 -0.013 0.000 0.978 140 G CA 1.538 46.634 45.100 -0.007 0.000 0.632 140 G HN 2.629 nan 8.290 nan 0.000 0.537 141 T N -1.419 113.123 114.554 -0.019 0.000 2.829 141 T HA 0.864 5.213 4.350 -0.001 0.000 0.282 141 T C -0.039 174.637 174.700 -0.041 0.000 0.990 141 T CA 0.515 62.594 62.100 -0.034 0.000 1.028 141 T CB 2.243 71.090 68.868 -0.036 0.000 0.951 141 T HN 1.724 nan 8.240 nan 0.000 0.460 142 A N 2.004 124.785 122.820 -0.065 0.000 2.356 142 A HA 0.932 5.251 4.320 -0.001 0.000 0.323 142 A C -0.112 177.405 177.584 -0.113 0.000 1.119 142 A CA -0.970 51.024 52.037 -0.071 0.000 0.790 142 A CB 1.281 20.243 19.000 -0.064 0.000 1.273 142 A HN 1.471 nan 8.150 nan 0.000 0.452 143 A N 0.874 123.639 122.820 -0.091 0.000 2.330 143 A HA 0.791 5.110 4.320 -0.001 0.000 0.327 143 A C -0.670 176.850 177.584 -0.106 0.000 1.155 143 A CA -0.420 51.553 52.037 -0.108 0.000 0.803 143 A CB 0.485 19.458 19.000 -0.044 0.000 1.208 143 A HN 1.893 nan 8.150 nan 0.000 0.477 144 L N -0.430 120.695 121.223 -0.164 0.000 2.403 144 L HA 1.092 5.432 4.340 -0.001 0.000 0.253 144 L C 0.040 176.890 176.870 -0.034 0.000 1.045 144 L CA -0.147 54.644 54.840 -0.083 0.000 0.845 144 L CB 1.355 43.353 42.059 -0.102 0.000 1.447 144 L HN 1.273 nan 8.230 nan 0.000 0.411 145 G N -1.424 107.488 108.800 0.187 0.000 2.489 145 G HA2 0.570 4.530 3.960 -0.001 0.000 0.305 145 G HA3 0.570 4.530 3.960 -0.001 0.000 0.305 145 G C -2.025 173.149 174.900 0.456 0.000 1.311 145 G CA -0.415 44.939 45.100 0.424 0.000 0.813 145 G HN 0.815 nan 8.290 nan 0.000 0.480 146 c N -0.428 118.419 118.600 0.412 0.000 2.498 146 c HA 0.715 5.285 4.570 -0.001 0.000 0.316 146 c C -0.522 173.675 174.090 0.179 0.000 1.209 146 c CA -0.560 55.891 56.329 0.204 0.000 1.518 146 c CB 0.808 43.331 42.510 0.021 0.000 2.147 146 c HN 0.755 nan 8.230 nan 0.000 0.483 147 L N 4.484 125.804 121.223 0.162 0.000 2.265 147 L HA 0.641 4.980 4.340 -0.001 0.000 0.289 147 L C -0.551 176.376 176.870 0.095 0.000 1.033 147 L CA 0.170 55.113 54.840 0.170 0.000 0.814 147 L CB 1.054 43.257 42.059 0.240 0.000 1.203 147 L HN 0.524 nan 8.230 nan 0.000 0.423 148 V N 5.924 125.893 119.914 0.092 0.000 2.304 148 V HA 0.416 4.536 4.120 -0.001 0.000 0.269 148 V C 0.168 176.376 176.094 0.190 0.000 1.036 148 V CA -0.588 61.730 62.300 0.030 0.000 0.840 148 V CB 0.623 32.423 31.823 -0.038 0.000 1.036 148 V HN 0.742 nan 8.190 nan 0.000 0.466 149 K N 2.874 123.344 120.400 0.116 0.000 2.203 149 K HA 0.453 4.773 4.320 -0.001 0.000 0.251 149 K C -0.605 176.098 176.600 0.172 0.000 0.944 149 K CA -0.557 55.841 56.287 0.186 0.000 0.829 149 K CB 1.104 33.736 32.500 0.220 0.000 1.125 149 K HN 0.602 nan 8.250 nan 0.000 0.430 150 D N 1.926 122.404 120.400 0.131 0.000 2.760 150 D HA -0.214 4.426 4.640 -0.001 0.000 0.244 150 D C -1.224 175.142 176.300 0.110 0.000 1.123 150 D CA 1.260 55.302 54.000 0.070 0.000 0.719 150 D CB -1.489 39.357 40.800 0.075 0.000 1.045 150 D HN 0.497 nan 8.370 nan 0.000 0.426 151 Y N -1.658 118.662 120.300 0.033 0.000 2.633 151 Y HA 0.827 5.377 4.550 -0.001 0.000 0.339 151 Y C -0.910 175.126 175.900 0.226 0.000 1.045 151 Y CA -1.791 56.284 58.100 -0.042 0.000 1.098 151 Y CB 1.607 39.828 38.460 -0.398 0.000 1.296 151 Y HN -0.042 nan 8.280 nan 0.000 0.494 152 F N 2.591 122.666 119.950 0.208 0.000 2.669 152 F HA 0.570 5.096 4.527 -0.001 0.000 0.315 152 F C -3.056 172.983 175.800 0.398 0.000 1.109 152 F CA -1.755 56.420 58.000 0.292 0.000 1.028 152 F CB 2.184 41.270 39.000 0.143 0.000 1.287 152 F HN 0.475 nan 8.300 nan 0.000 0.452 153 P HA 0.245 nan 4.420 nan 0.000 0.321 153 P C -0.927 176.346 177.300 -0.046 0.000 1.304 153 P CA -0.205 62.441 63.100 -0.756 0.000 0.759 153 P CB 1.239 32.473 31.700 -0.777 0.000 1.385 154 E N 0.072 120.120 120.200 -0.255 0.000 2.371 154 E HA 0.252 4.602 4.350 -0.001 0.000 0.257 154 E C -1.808 174.749 176.600 -0.072 0.000 1.134 154 E CA -1.081 55.240 56.400 -0.131 0.000 0.919 154 E CB 0.041 29.497 29.700 -0.407 0.000 1.025 154 E HN 0.434 nan 8.360 nan 0.000 0.438 155 P HA 0.383 nan 4.420 nan 0.000 0.309 155 P C -0.968 176.346 177.300 0.023 0.000 1.302 155 P CA -0.589 62.507 63.100 -0.008 0.000 0.835 155 P CB 1.524 33.191 31.700 -0.054 0.000 1.324 156 V N -0.590 119.295 119.914 -0.049 0.000 2.789 156 V HA 0.400 4.519 4.120 -0.001 0.000 0.311 156 V C -0.066 175.970 176.094 -0.097 0.000 1.073 156 V CA -0.302 61.912 62.300 -0.143 0.000 0.921 156 V CB 2.156 33.721 31.823 -0.430 0.000 1.009 156 V HN 0.548 nan 8.190 nan 0.000 0.426 157 T N 3.874 118.370 114.554 -0.096 0.000 2.794 157 T HA 0.664 5.013 4.350 -0.001 0.000 0.280 157 T C -0.698 173.945 174.700 -0.095 0.000 0.987 157 T CA -0.271 61.784 62.100 -0.075 0.000 0.993 157 T CB 1.336 70.163 68.868 -0.068 0.000 0.939 157 T HN 0.383 nan 8.240 nan 0.000 0.449 158 V N 3.612 123.481 119.914 -0.076 0.000 2.577 158 V HA 0.722 4.841 4.120 -0.001 0.000 0.303 158 V C -0.131 175.905 176.094 -0.097 0.000 1.042 158 V CA -0.827 61.400 62.300 -0.122 0.000 0.872 158 V CB 1.896 33.664 31.823 -0.091 0.000 0.998 158 V HN 1.037 nan 8.190 nan 0.000 0.423 159 S N 2.810 118.406 115.700 -0.174 0.000 2.667 159 S HA 0.838 5.307 4.470 -0.001 0.000 0.292 159 S C -1.723 172.748 174.600 -0.216 0.000 1.126 159 S CA -0.795 57.363 58.200 -0.070 0.000 0.881 159 S CB 1.991 65.174 63.200 -0.029 0.000 1.132 159 S HN 0.508 nan 8.310 nan 0.000 0.492 160 W N 0.769 122.078 121.300 0.015 0.000 2.632 160 W HA 0.544 5.204 4.660 -0.001 0.000 0.328 160 W C -0.212 176.330 176.519 0.039 0.000 1.044 160 W CA -0.207 57.162 57.345 0.039 0.000 1.225 160 W CB 0.894 30.387 29.460 0.054 0.000 1.396 160 W HN 0.836 nan 8.180 nan 0.000 0.499 161 N N 1.894 120.735 118.700 0.235 0.000 2.714 161 N HA -0.237 4.502 4.740 -0.001 0.000 0.252 161 N C 0.155 175.710 175.510 0.075 0.000 1.014 161 N CA 1.608 54.742 53.050 0.140 0.000 0.735 161 N CB -1.667 36.916 38.487 0.161 0.000 0.924 161 N HN 0.533 nan 8.380 nan 0.000 0.540 162 S N -2.636 113.084 115.700 0.033 0.000 3.533 162 S HA -0.160 4.310 4.470 -0.001 0.000 0.347 162 S C 1.427 176.043 174.600 0.026 0.000 1.101 162 S CA 1.870 60.077 58.200 0.011 0.000 1.009 162 S CB -1.509 61.693 63.200 0.003 0.000 0.916 162 S HN 1.606 nan 8.310 nan 0.000 0.496 163 G N -0.485 108.347 108.800 0.054 0.000 2.213 163 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.236 163 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.236 163 G C 0.845 175.782 174.900 0.062 0.000 0.991 163 G CA 0.828 45.961 45.100 0.055 0.000 0.629 163 G HN 1.680 nan 8.290 nan 0.000 0.517 164 A N -0.842 122.017 122.820 0.066 0.000 2.119 164 A HA 0.568 4.888 4.320 -0.001 0.000 0.217 164 A C 1.128 178.756 177.584 0.073 0.000 1.153 164 A CA 1.666 53.737 52.037 0.057 0.000 0.692 164 A CB 0.055 19.082 19.000 0.045 0.000 0.799 164 A HN 1.291 nan 8.150 nan 0.000 0.458 165 L N 0.806 122.101 121.223 0.119 0.000 2.294 165 L HA 0.488 4.828 4.340 -0.001 0.000 0.283 165 L C 0.823 177.752 176.870 0.099 0.000 1.015 165 L CA 0.806 55.718 54.840 0.120 0.000 0.831 165 L CB 1.366 43.545 42.059 0.199 0.000 1.217 165 L HN 0.265 nan 8.230 nan 0.000 0.420 166 T N -0.934 113.639 114.554 0.031 0.000 3.010 166 T HA 0.150 4.499 4.350 -0.001 0.000 0.252 166 T C 0.806 175.465 174.700 -0.067 0.000 0.963 166 T CA 0.438 62.539 62.100 0.001 0.000 0.952 166 T CB -0.153 68.718 68.868 0.005 0.000 1.182 166 T HN 0.475 nan 8.240 nan 0.000 0.495 167 S N 1.153 116.813 115.700 -0.066 0.000 2.525 167 S HA 0.422 4.892 4.470 -0.001 0.000 0.285 167 S C 1.640 176.141 174.600 -0.165 0.000 1.283 167 S CA 0.768 58.910 58.200 -0.097 0.000 1.072 167 S CB -0.637 62.526 63.200 -0.062 0.000 0.867 167 S HN 1.463 nan 8.310 nan 0.000 0.492 168 G N 3.091 111.756 108.800 -0.224 0.000 2.162 168 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 168 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 168 G C 0.127 174.752 174.900 -0.459 0.000 0.976 168 G CA 0.162 45.075 45.100 -0.311 0.000 0.655 168 G HN 1.000 nan 8.290 nan 0.000 0.533 169 V N 2.065 121.724 119.914 -0.424 0.000 2.583 169 V HA 0.521 4.640 4.120 -0.001 0.000 0.287 169 V C 0.246 176.051 176.094 -0.482 0.000 1.051 169 V CA -0.396 61.675 62.300 -0.383 0.000 1.010 169 V CB 1.380 33.102 31.823 -0.168 0.000 0.988 169 V HN 0.357 nan 8.190 nan 0.000 0.478 170 H N 2.015 121.008 119.070 -0.128 0.000 2.823 170 H HA 0.385 4.941 4.556 -0.001 0.000 0.332 170 H C -0.506 174.667 175.328 -0.258 0.000 0.980 170 H CA -0.416 55.467 56.048 -0.275 0.000 1.286 170 H CB 1.959 31.465 29.762 -0.426 0.000 1.541 170 H HN 0.560 nan 8.280 nan 0.000 0.521 171 T N 4.964 119.459 114.554 -0.098 0.000 2.758 171 T HA 0.329 4.679 4.350 -0.001 0.000 0.285 171 T C 0.275 174.916 174.700 -0.098 0.000 0.981 171 T CA -0.455 61.662 62.100 0.028 0.000 0.965 171 T CB 0.210 69.133 68.868 0.092 0.000 0.927 171 T HN 0.164 nan 8.240 nan 0.000 0.448 172 F N 3.461 123.485 119.950 0.123 0.000 2.380 172 F HA 0.410 4.937 4.527 -0.001 0.000 0.325 172 F C -1.670 174.181 175.800 0.086 0.000 1.136 172 F CA -2.334 55.722 58.000 0.093 0.000 1.171 172 F CB 0.124 39.177 39.000 0.088 0.000 1.230 172 F HN 0.330 nan 8.300 nan 0.000 0.554 173 P HA 0.156 nan 4.420 nan 0.000 0.268 173 P C -0.941 176.481 177.300 0.204 0.000 1.205 173 P CA -0.179 63.025 63.100 0.173 0.000 0.771 173 P CB 0.515 32.301 31.700 0.144 0.000 0.858 174 A N 2.739 125.664 122.820 0.175 0.000 2.366 174 A HA 0.476 4.795 4.320 -0.001 0.000 0.249 174 A C 0.093 177.823 177.584 0.244 0.000 1.084 174 A CA -0.202 51.968 52.037 0.222 0.000 0.794 174 A CB 0.020 19.139 19.000 0.198 0.000 1.034 174 A HN 0.462 nan 8.150 nan 0.000 0.491 175 V N -0.038 120.023 119.914 0.245 0.000 2.715 175 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 175 V C -0.425 175.749 176.094 0.134 0.000 1.054 175 V CA -1.065 61.345 62.300 0.183 0.000 0.928 175 V CB 1.355 33.232 31.823 0.090 0.000 1.007 175 V HN 0.880 nan 8.190 nan 0.000 0.437 176 L N 3.900 125.125 121.223 0.003 0.000 2.281 176 L HA 0.489 4.828 4.340 -0.001 0.000 0.285 176 L C 0.351 177.110 176.870 -0.186 0.000 1.074 176 L CA 0.525 55.169 54.840 -0.328 0.000 0.817 176 L CB 0.770 42.632 42.059 -0.329 0.000 1.168 176 L HN 0.909 nan 8.230 nan 0.000 0.434 177 Q N 1.906 121.585 119.800 -0.203 0.000 2.317 177 Q HA 0.219 4.559 4.340 -0.001 0.000 0.229 177 Q C 1.251 177.179 176.000 -0.120 0.000 0.984 177 Q CA 0.272 56.005 55.803 -0.118 0.000 0.911 177 Q CB 0.919 29.604 28.738 -0.089 0.000 1.217 177 Q HN 0.819 nan 8.270 nan 0.000 0.501 178 S N -0.582 115.070 115.700 -0.081 0.000 2.469 178 S HA -0.175 4.294 4.470 -0.001 0.000 0.238 178 S C 1.703 176.250 174.600 -0.088 0.000 0.998 178 S CA 1.276 59.431 58.200 -0.074 0.000 0.957 178 S CB -0.360 62.810 63.200 -0.050 0.000 0.764 178 S HN 0.662 nan 8.310 nan 0.000 0.514 179 S N 0.569 116.212 115.700 -0.095 0.000 2.515 179 S HA 0.349 4.818 4.470 -0.001 0.000 0.231 179 S C 1.707 176.217 174.600 -0.151 0.000 0.987 179 S CA 0.581 58.720 58.200 -0.102 0.000 0.936 179 S CB -0.882 62.268 63.200 -0.082 0.000 0.766 179 S HN 1.526 nan 8.310 nan 0.000 0.528 180 G N 0.429 109.117 108.800 -0.188 0.000 2.157 180 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.248 180 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.248 180 G C -0.139 174.574 174.900 -0.311 0.000 0.979 180 G CA 0.348 45.292 45.100 -0.260 0.000 0.650 180 G HN 0.552 nan 8.290 nan 0.000 0.529 181 L N -0.531 120.540 121.223 -0.253 0.000 2.330 181 L HA 0.708 5.047 4.340 -0.001 0.000 0.271 181 L C 0.482 177.139 176.870 -0.354 0.000 1.013 181 L CA -1.581 53.139 54.840 -0.199 0.000 0.816 181 L CB 1.110 43.108 42.059 -0.102 0.000 1.287 181 L HN 0.067 nan 8.230 nan 0.000 0.435 182 Y N 0.153 120.249 120.300 -0.341 0.000 2.326 182 Y HA 0.426 4.976 4.550 -0.001 0.000 0.324 182 Y C 0.569 176.206 175.900 -0.438 0.000 1.291 182 Y CA 0.133 57.940 58.100 -0.489 0.000 1.348 182 Y CB 1.745 39.690 38.460 -0.859 0.000 1.294 182 Y HN 0.462 nan 8.280 nan 0.000 0.525 183 S N 2.410 118.131 115.700 0.036 0.000 2.572 183 S HA 0.660 5.129 4.470 -0.001 0.000 0.274 183 S C -1.857 172.891 174.600 0.246 0.000 1.150 183 S CA -0.699 57.599 58.200 0.164 0.000 0.944 183 S CB 0.693 63.956 63.200 0.106 0.000 1.071 183 S HN 0.650 nan 8.310 nan 0.000 0.479 184 L N 3.939 125.347 121.223 0.309 0.000 2.409 184 L HA 0.892 5.231 4.340 -0.001 0.000 0.262 184 L C -0.735 176.271 176.870 0.226 0.000 0.992 184 L CA -0.305 54.698 54.840 0.272 0.000 0.817 184 L CB 2.180 44.423 42.059 0.307 0.000 1.350 184 L HN 0.773 nan 8.230 nan 0.000 0.411 185 S N 1.771 117.620 115.700 0.249 0.000 2.568 185 S HA 0.798 5.268 4.470 -0.001 0.000 0.302 185 S C -0.750 174.103 174.600 0.422 0.000 1.082 185 S CA -0.606 57.752 58.200 0.264 0.000 1.009 185 S CB 1.814 65.101 63.200 0.145 0.000 1.069 185 S HN 0.717 nan 8.310 nan 0.000 0.500 186 S N 1.068 117.013 115.700 0.408 0.000 2.614 186 S HA 0.710 5.180 4.470 -0.001 0.000 0.288 186 S C -0.682 174.241 174.600 0.539 0.000 1.137 186 S CA -0.396 58.093 58.200 0.482 0.000 0.992 186 S CB 0.669 64.132 63.200 0.438 0.000 1.026 186 S HN 1.688 nan 8.310 nan 0.000 0.486 187 V N 2.037 122.185 119.914 0.389 0.000 3.126 187 V HA 1.034 5.154 4.120 -0.001 0.000 0.314 187 V C -0.714 175.243 176.094 -0.229 0.000 1.138 187 V CA -0.726 61.657 62.300 0.138 0.000 1.034 187 V CB 1.479 33.431 31.823 0.215 0.000 1.075 187 V HN 0.856 nan 8.190 nan 0.000 0.442 188 V N 1.111 120.752 119.914 -0.456 0.000 3.048 188 V HA 0.778 4.898 4.120 -0.001 0.000 0.303 188 V C -0.330 175.520 176.094 -0.406 0.000 1.214 188 V CA 0.500 62.461 62.300 -0.564 0.000 0.984 188 V CB 2.715 33.935 31.823 -1.005 0.000 1.054 188 V HN 1.495 nan 8.190 nan 0.000 0.430 189 T N 3.162 117.537 114.554 -0.297 0.000 2.824 189 T HA 0.840 5.190 4.350 -0.001 0.000 0.280 189 T C -0.455 174.096 174.700 -0.250 0.000 0.995 189 T CA -0.290 61.675 62.100 -0.225 0.000 1.009 189 T CB 1.395 70.191 68.868 -0.119 0.000 0.955 189 T HN 1.557 nan 8.240 nan 0.000 0.452 190 V N -0.959 118.802 119.914 -0.255 0.000 3.130 190 V HA 0.814 4.933 4.120 -0.001 0.000 0.310 190 V C -3.247 172.782 176.094 -0.109 0.000 1.158 190 V CA -3.367 58.806 62.300 -0.211 0.000 1.029 190 V CB 1.557 33.140 31.823 -0.400 0.000 1.057 190 V HN 0.629 nan 8.190 nan 0.000 0.436 191 P HA 0.194 nan 4.420 nan 0.000 0.267 191 P C 0.986 178.286 177.300 -0.001 0.000 1.205 191 P CA 0.510 63.603 63.100 -0.011 0.000 0.765 191 P CB 1.031 32.740 31.700 0.015 0.000 0.828 192 S N 1.382 117.079 115.700 -0.006 0.000 2.442 192 S HA -0.156 4.314 4.470 -0.001 0.000 0.236 192 S C 1.629 176.247 174.600 0.029 0.000 1.007 192 S CA 1.425 59.627 58.200 0.005 0.000 0.965 192 S CB -1.179 62.021 63.200 -0.000 0.000 0.773 192 S HN 0.488 nan 8.310 nan 0.000 0.504 193 S N 1.697 117.415 115.700 0.030 0.000 2.561 193 S HA 0.026 4.496 4.470 -0.001 0.000 0.225 193 S C 1.744 176.376 174.600 0.054 0.000 0.977 193 S CA 0.585 58.806 58.200 0.035 0.000 0.926 193 S CB -0.576 62.639 63.200 0.025 0.000 0.769 193 S HN 0.763 nan 8.310 nan 0.000 0.533 194 S N 1.209 116.959 115.700 0.083 0.000 2.524 194 S HA 0.261 4.731 4.470 -0.001 0.000 0.216 194 S C 1.542 176.249 174.600 0.178 0.000 0.987 194 S CA -0.232 58.042 58.200 0.124 0.000 0.909 194 S CB -0.731 62.578 63.200 0.182 0.000 0.781 194 S HN 0.503 nan 8.310 nan 0.000 0.521 195 L N 1.076 122.400 121.223 0.168 0.000 2.353 195 L HA 0.071 4.410 4.340 -0.001 0.000 0.220 195 L C 2.575 179.514 176.870 0.116 0.000 1.133 195 L CA 1.057 56.010 54.840 0.187 0.000 0.798 195 L CB -0.679 41.450 42.059 0.118 0.000 0.922 195 L HN 0.572 nan 8.230 nan 0.000 0.445 196 G N -0.783 108.062 108.800 0.075 0.000 2.490 196 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.211 196 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.211 196 G C 1.648 176.562 174.900 0.025 0.000 1.159 196 G CA 0.901 46.029 45.100 0.045 0.000 0.819 196 G HN 0.391 nan 8.290 nan 0.000 0.539 197 T N -3.254 111.310 114.554 0.017 0.000 3.037 197 T HA 0.260 4.609 4.350 -0.001 0.000 0.252 197 T C 1.000 175.670 174.700 -0.049 0.000 1.073 197 T CA 0.171 62.266 62.100 -0.009 0.000 1.091 197 T CB 0.437 69.303 68.868 -0.003 0.000 0.935 197 T HN 0.056 nan 8.240 nan 0.000 0.488 198 Q N 2.725 122.476 119.800 -0.081 0.000 2.274 198 Q HA 0.444 4.784 4.340 -0.001 0.000 0.260 198 Q C -0.593 175.172 176.000 -0.392 0.000 0.974 198 Q CA -0.195 55.457 55.803 -0.251 0.000 0.876 198 Q CB 2.054 30.588 28.738 -0.340 0.000 1.297 198 Q HN 0.572 nan 8.270 nan 0.000 0.446 199 T N 0.024 114.335 114.554 -0.405 0.000 2.875 199 T HA 0.613 4.963 4.350 -0.001 0.000 0.284 199 T C -0.634 173.774 174.700 -0.486 0.000 0.995 199 T CA -0.371 61.553 62.100 -0.293 0.000 1.060 199 T CB 0.524 69.323 68.868 -0.116 0.000 0.967 199 T HN 0.317 nan 8.240 nan 0.000 0.476 200 Y N 2.108 122.484 120.300 0.127 0.000 2.328 200 Y HA 0.573 5.123 4.550 -0.001 0.000 0.336 200 Y C -0.083 175.977 175.900 0.267 0.000 0.960 200 Y CA -1.667 56.570 58.100 0.228 0.000 1.134 200 Y CB 1.446 40.037 38.460 0.218 0.000 1.166 200 Y HN 0.537 nan 8.280 nan 0.000 0.464 201 I N 3.944 124.738 120.570 0.374 0.000 2.418 201 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 201 I C -0.263 175.767 176.117 -0.144 0.000 1.008 201 I CA -0.884 60.487 61.300 0.118 0.000 1.104 201 I CB 1.101 39.120 38.000 0.032 0.000 1.264 201 I HN 0.676 nan 8.210 nan 0.000 0.438 202 c N 3.881 122.155 118.600 -0.543 0.000 2.369 202 c HA 0.562 5.132 4.570 -0.001 0.000 0.358 202 c C 0.139 173.915 174.090 -0.523 0.000 1.274 202 c CA -0.762 54.904 56.329 -1.106 0.000 1.935 202 c CB -0.736 40.926 42.510 -1.414 0.000 2.431 202 c HN 0.783 nan 8.230 nan 0.000 0.545 203 N N 2.057 120.496 118.700 -0.435 0.000 2.485 203 N HA 0.500 5.240 4.740 -0.001 0.000 0.243 203 N C -0.368 175.002 175.510 -0.234 0.000 0.987 203 N CA -0.432 52.470 53.050 -0.247 0.000 0.940 203 N CB 1.659 40.049 38.487 -0.161 0.000 1.122 203 N HN 0.872 nan 8.380 nan 0.000 0.509 204 V N 0.730 120.524 119.914 -0.201 0.000 2.581 204 V HA 0.685 4.805 4.120 -0.001 0.000 0.303 204 V C -0.806 175.209 176.094 -0.131 0.000 1.041 204 V CA -0.624 61.570 62.300 -0.178 0.000 0.907 204 V CB 1.930 33.636 31.823 -0.196 0.000 0.994 204 V HN 0.665 nan 8.190 nan 0.000 0.442 205 N N 2.474 121.105 118.700 -0.115 0.000 2.430 205 N HA 0.351 5.091 4.740 -0.001 0.000 0.290 205 N C -1.387 174.086 175.510 -0.061 0.000 1.063 205 N CA -0.447 52.554 53.050 -0.081 0.000 0.883 205 N CB 1.492 39.933 38.487 -0.077 0.000 1.465 205 N HN 1.021 nan 8.380 nan 0.000 0.493 206 H N 3.517 122.492 119.070 -0.159 0.000 2.643 206 H HA 0.234 4.790 4.556 -0.001 0.000 0.259 206 H C 0.276 175.548 175.328 -0.093 0.000 1.298 206 H CA -0.258 55.690 56.048 -0.167 0.000 1.301 206 H CB 0.796 30.439 29.762 -0.199 0.000 1.422 206 H HN 0.542 nan 8.280 nan 0.000 0.521 207 K N 3.243 123.478 120.400 -0.276 0.000 2.074 207 K HA -0.102 4.218 4.320 -0.001 0.000 0.209 207 K C -1.016 175.402 176.600 -0.303 0.000 1.048 207 K CA 1.640 57.786 56.287 -0.235 0.000 0.926 207 K CB -0.482 31.920 32.500 -0.164 0.000 0.713 207 K HN 0.480 nan 8.250 nan 0.000 0.444 208 P HA -0.166 nan 4.420 nan 0.000 0.217 208 P C 0.690 177.867 177.300 -0.204 0.000 1.148 208 P CA 1.537 64.427 63.100 -0.350 0.000 0.828 208 P CB 0.127 31.584 31.700 -0.405 0.000 0.783 209 S N -3.326 112.242 115.700 -0.219 0.000 2.593 209 S HA 0.138 4.608 4.470 -0.001 0.000 0.236 209 S C 0.563 175.175 174.600 0.019 0.000 0.991 209 S CA -0.459 57.764 58.200 0.038 0.000 0.963 209 S CB -1.013 62.351 63.200 0.274 0.000 0.865 209 S HN -0.023 nan 8.310 nan 0.000 0.488 210 N N 1.803 120.474 118.700 -0.048 0.000 2.707 210 N HA -0.117 4.623 4.740 -0.001 0.000 0.253 210 N C -1.089 174.418 175.510 -0.005 0.000 0.998 210 N CA 1.343 54.373 53.050 -0.033 0.000 0.751 210 N CB -1.506 36.966 38.487 -0.024 0.000 0.920 210 N HN 0.545 nan 8.380 nan 0.000 0.539 211 T N 1.210 115.774 114.554 0.018 0.000 2.758 211 T HA 0.377 4.726 4.350 -0.001 0.000 0.285 211 T C 0.425 175.117 174.700 -0.014 0.000 0.981 211 T CA -0.415 61.696 62.100 0.018 0.000 0.965 211 T CB 1.801 70.701 68.868 0.053 0.000 0.927 211 T HN 0.010 nan 8.240 nan 0.000 0.448 212 K N 2.478 122.859 120.400 -0.031 0.000 2.376 212 K HA 0.714 5.033 4.320 -0.001 0.000 0.257 212 K C -1.301 175.264 176.600 -0.058 0.000 0.939 212 K CA -0.835 55.421 56.287 -0.051 0.000 0.809 212 K CB 2.408 34.880 32.500 -0.047 0.000 1.121 212 K HN 0.285 nan 8.250 nan 0.000 0.425 213 V N 2.446 122.311 119.914 -0.080 0.000 2.686 213 V HA 0.240 4.359 4.120 -0.001 0.000 0.306 213 V C -1.131 174.901 176.094 -0.103 0.000 1.065 213 V CA -0.993 61.256 62.300 -0.085 0.000 0.894 213 V CB 2.136 33.898 31.823 -0.102 0.000 1.004 213 V HN 0.714 nan 8.190 nan 0.000 0.424 214 D N 3.578 123.928 120.400 -0.084 0.000 2.349 214 D HA 0.435 5.074 4.640 -0.001 0.000 0.232 214 D C -0.414 175.840 176.300 -0.077 0.000 1.071 214 D CA -0.483 53.461 54.000 -0.093 0.000 0.832 214 D CB 2.294 43.054 40.800 -0.066 0.000 1.086 214 D HN 0.381 nan 8.370 nan 0.000 0.504 215 K N 1.984 122.324 120.400 -0.101 0.000 2.358 215 K HA 0.276 4.596 4.320 -0.001 0.000 0.260 215 K C -0.478 176.114 176.600 -0.013 0.000 0.956 215 K CA -0.756 55.497 56.287 -0.057 0.000 0.834 215 K CB 1.275 33.732 32.500 -0.072 0.000 1.102 215 K HN 0.195 nan 8.250 nan 0.000 0.431 216 R N 2.999 123.520 120.500 0.035 0.000 2.390 216 R HA 0.420 4.759 4.340 -0.001 0.000 0.291 216 R C -1.147 175.232 176.300 0.133 0.000 1.070 216 R CA -0.480 55.674 56.100 0.090 0.000 1.014 216 R CB 0.766 31.110 30.300 0.073 0.000 1.007 216 R HN 0.392 nan 8.270 nan 0.000 0.466 217 V N 4.409 124.454 119.914 0.217 0.000 2.444 217 V HA 0.364 4.484 4.120 -0.001 0.000 0.294 217 V C -0.584 175.641 176.094 0.218 0.000 1.022 217 V CA -0.624 61.810 62.300 0.224 0.000 0.850 217 V CB 1.560 33.568 31.823 0.307 0.000 0.992 217 V HN 0.880 nan 8.190 nan 0.000 0.426 218 E N 5.346 125.639 120.200 0.155 0.000 2.343 218 E HA 0.524 4.874 4.350 -0.001 0.000 0.270 218 E C -2.665 173.993 176.600 0.097 0.000 0.895 218 E CA -1.916 54.563 56.400 0.132 0.000 0.767 218 E CB 2.938 32.701 29.700 0.104 0.000 1.248 218 E HN 0.466 nan 8.360 nan 0.000 0.440 219 P HA 0.029 nan 4.420 nan 0.000 0.272 219 P C -0.186 177.145 177.300 0.051 0.000 1.230 219 P CA -0.025 63.110 63.100 0.057 0.000 0.788 219 P CB 1.551 33.279 31.700 0.047 0.000 0.949 220 K N 0.219 120.644 120.400 0.041 0.000 2.168 220 K HA 0.115 4.435 4.320 -0.001 0.000 0.201 220 K C 0.456 177.072 176.600 0.028 0.000 1.049 220 K CA 0.673 56.980 56.287 0.035 0.000 0.974 220 K CB 0.328 32.846 32.500 0.030 0.000 0.792 220 K HN 0.420 nan 8.250 nan 0.000 0.463 221 S N 0.000 115.714 115.700 0.024 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 221 S CA 0.000 58.212 58.200 0.019 0.000 1.107 221 S CB 0.000 63.209 63.200 0.015 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517