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 1kzj_1_D DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIGD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.675 176.600 0.126 0.000 0.988 2 K CA 0.000 56.360 56.287 0.122 0.000 0.838 2 K CB 0.000 32.556 32.500 0.093 0.000 1.064 3 Q N 0.354 120.247 119.800 0.156 0.000 2.061 3 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 3 Q C 1.770 177.867 176.000 0.162 0.000 0.984 3 Q CA 2.429 58.304 55.803 0.121 0.000 0.846 3 Q CB -0.502 28.249 28.738 0.021 0.000 0.902 3 Q HN 0.428 nan 8.270 nan 0.000 0.421 4 Y N 0.983 121.360 120.300 0.129 0.000 2.097 4 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 4 Y C 1.754 177.651 175.900 -0.004 0.000 1.152 4 Y CA 1.551 59.675 58.100 0.039 0.000 1.136 4 Y CB -0.343 38.126 38.460 0.015 0.000 0.975 4 Y HN 0.045 nan 8.280 nan 0.000 0.498 5 L N 0.014 121.236 121.223 -0.002 0.000 1.989 5 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 5 L C 2.453 179.247 176.870 -0.127 0.000 1.071 5 L CA 2.042 56.821 54.840 -0.103 0.000 0.749 5 L CB -0.717 41.358 42.059 0.027 0.000 0.890 5 L HN 0.294 nan 8.230 nan 0.000 0.431 6 E N -0.073 120.099 120.200 -0.047 0.000 2.086 6 E HA -0.311 4.039 4.350 -0.000 0.000 0.200 6 E C 2.060 178.613 176.600 -0.079 0.000 1.012 6 E CA 1.709 58.090 56.400 -0.032 0.000 0.812 6 E CB -0.310 29.401 29.700 0.017 0.000 0.743 6 E HN 0.289 nan 8.360 nan 0.000 0.453 7 L N 0.587 121.724 121.223 -0.142 0.000 2.046 7 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 7 L C 2.272 178.971 176.870 -0.285 0.000 1.077 7 L CA 1.738 56.408 54.840 -0.284 0.000 0.747 7 L CB -0.394 41.398 42.059 -0.446 0.000 0.896 7 L HN 0.170 nan 8.230 nan 0.000 0.432 8 M N -1.058 118.340 119.600 -0.338 0.000 2.080 8 M HA -0.279 4.200 4.480 -0.000 0.000 0.260 8 M C 2.348 178.553 176.300 -0.158 0.000 1.068 8 M CA 2.274 57.400 55.300 -0.289 0.000 1.109 8 M CB -0.170 32.211 32.600 -0.364 0.000 1.342 8 M HN 0.483 nan 8.290 nan 0.000 0.405 9 Q N 0.764 120.492 119.800 -0.119 0.000 2.020 9 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 9 Q C 1.916 177.889 176.000 -0.044 0.000 0.982 9 Q CA 2.351 58.120 55.803 -0.058 0.000 0.838 9 Q CB -0.426 28.294 28.738 -0.031 0.000 0.899 9 Q HN 0.504 nan 8.270 nan 0.000 0.423 10 K N -0.679 119.693 120.400 -0.047 0.000 2.059 10 K HA -0.161 4.158 4.320 -0.000 0.000 0.212 10 K C 1.798 178.381 176.600 -0.028 0.000 1.050 10 K CA 1.785 58.058 56.287 -0.022 0.000 0.927 10 K CB -0.217 32.282 32.500 -0.002 0.000 0.714 10 K HN 0.203 nan 8.250 nan 0.000 0.447 11 V N 1.339 121.215 119.914 -0.064 0.000 2.568 11 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 11 V C 2.195 178.274 176.094 -0.025 0.000 1.072 11 V CA 1.156 63.428 62.300 -0.048 0.000 1.084 11 V CB -0.369 31.409 31.823 -0.075 0.000 0.676 11 V HN 0.267 nan 8.190 nan 0.000 0.469 12 L N -0.155 121.051 121.223 -0.029 0.000 2.095 12 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 12 L C 1.997 178.873 176.870 0.010 0.000 1.080 12 L CA 1.735 56.569 54.840 -0.011 0.000 0.759 12 L CB -0.803 41.250 42.059 -0.010 0.000 0.914 12 L HN 0.325 nan 8.230 nan 0.000 0.439 13 D N -1.009 119.397 120.400 0.009 0.000 2.323 13 D HA -0.055 4.584 4.640 -0.000 0.000 0.209 13 D C 1.506 177.816 176.300 0.017 0.000 0.973 13 D CA 0.618 54.628 54.000 0.017 0.000 0.874 13 D CB 0.398 41.208 40.800 0.016 0.000 0.930 13 D HN 0.433 nan 8.370 nan 0.000 0.521 14 E N -0.229 119.980 120.200 0.016 0.000 2.536 14 E HA 0.195 4.545 4.350 -0.000 0.000 0.220 14 E C 1.112 177.727 176.600 0.025 0.000 0.876 14 E CA -0.205 56.209 56.400 0.022 0.000 1.190 14 E CB 1.093 30.811 29.700 0.029 0.000 1.191 14 E HN 0.023 nan 8.360 nan 0.000 0.557 15 G N 0.908 109.719 108.800 0.018 0.000 2.771 15 G HA2 0.136 4.095 3.960 -0.000 0.000 0.242 15 G HA3 0.136 4.095 3.960 -0.000 0.000 0.242 15 G C -0.099 174.812 174.900 0.019 0.000 1.233 15 G CA 0.193 45.306 45.100 0.021 0.000 0.858 15 G HN -0.054 nan 8.290 nan 0.000 0.591 16 T N 1.003 115.568 114.554 0.018 0.000 2.863 16 T HA 0.335 4.685 4.350 -0.000 0.000 0.285 16 T C -0.276 174.424 174.700 0.001 0.000 1.009 16 T CA -0.511 61.596 62.100 0.011 0.000 0.989 16 T CB 1.797 70.672 68.868 0.012 0.000 1.004 16 T HN 0.405 nan 8.240 nan 0.000 0.455 17 Q N 2.645 122.444 119.800 -0.002 0.000 2.296 17 Q HA 0.350 4.690 4.340 -0.000 0.000 0.263 17 Q C -0.378 175.613 176.000 -0.015 0.000 1.026 17 Q CA 0.355 56.152 55.803 -0.009 0.000 0.912 17 Q CB 0.964 29.700 28.738 -0.003 0.000 1.198 17 Q HN 0.440 nan 8.270 nan 0.000 0.407 18 K N 2.164 122.547 120.400 -0.029 0.000 2.508 18 K HA 0.407 4.727 4.320 -0.000 0.000 0.260 18 K C -0.688 175.887 176.600 -0.042 0.000 0.949 18 K CA -0.867 55.401 56.287 -0.033 0.000 0.834 18 K CB 1.851 34.327 32.500 -0.039 0.000 1.365 18 K HN 0.486 nan 8.250 nan 0.000 0.437 19 N N 2.280 120.963 118.700 -0.028 0.000 2.524 19 N HA 0.106 4.846 4.740 -0.000 0.000 0.283 19 N C -0.890 174.603 175.510 -0.028 0.000 1.142 19 N CA -0.059 52.981 53.050 -0.017 0.000 0.984 19 N CB 1.090 39.576 38.487 -0.002 0.000 1.155 19 N HN 0.587 nan 8.380 nan 0.000 0.467 20 D N 0.022 120.415 120.400 -0.013 0.000 2.442 20 D HA 0.129 4.769 4.640 -0.000 0.000 0.254 20 D C 0.904 177.224 176.300 0.033 0.000 1.069 20 D CA -0.605 53.386 54.000 -0.014 0.000 1.017 20 D CB 1.506 42.297 40.800 -0.015 0.000 1.172 20 D HN 0.252 nan 8.370 nan 0.000 0.561 21 R N -0.329 120.196 120.500 0.043 0.000 2.117 21 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 21 R C 0.026 176.374 176.300 0.078 0.000 1.143 21 R CA 1.202 57.338 56.100 0.059 0.000 0.968 21 R CB -0.485 29.856 30.300 0.068 0.000 0.863 21 R HN 0.557 nan 8.270 nan 0.000 0.444 22 T N -0.972 113.643 114.554 0.102 0.000 2.927 22 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 22 T C -0.093 174.655 174.700 0.081 0.000 0.998 22 T CA -0.281 61.879 62.100 0.100 0.000 1.019 22 T CB 1.710 70.644 68.868 0.110 0.000 1.061 22 T HN 0.292 nan 8.240 nan 0.000 0.518 23 G N 0.443 109.278 108.800 0.058 0.000 2.391 23 G HA2 0.478 4.438 3.960 -0.000 0.000 0.305 23 G HA3 0.478 4.438 3.960 -0.000 0.000 0.305 23 G C 0.272 175.200 174.900 0.046 0.000 1.072 23 G CA -0.379 44.748 45.100 0.046 0.000 1.016 23 G HN 0.751 nan 8.290 nan 0.000 0.418 24 T N 0.158 114.753 114.554 0.068 0.000 3.739 24 T HA 0.424 4.774 4.350 -0.000 0.000 0.306 24 T C 0.766 175.518 174.700 0.086 0.000 0.912 24 T CA 0.639 62.786 62.100 0.079 0.000 1.117 24 T CB 0.093 69.027 68.868 0.110 0.000 1.129 24 T HN 1.915 nan 8.240 nan 0.000 0.514 25 G N 1.412 110.265 108.800 0.088 0.000 2.617 25 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 25 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 25 G C -0.435 174.455 174.900 -0.016 0.000 1.214 25 G CA -0.041 45.076 45.100 0.028 0.000 0.796 25 G HN 1.168 nan 8.290 nan 0.000 0.654 26 T N -1.835 112.670 114.554 -0.081 0.000 2.769 26 T HA 0.728 5.077 4.350 -0.000 0.000 0.306 26 T C -0.864 173.792 174.700 -0.073 0.000 1.400 26 T CA -0.927 61.083 62.100 -0.149 0.000 1.007 26 T CB 1.904 70.571 68.868 -0.335 0.000 1.392 26 T HN 1.248 nan 8.240 nan 0.000 0.500 27 L N 2.782 123.974 121.223 -0.052 0.000 2.366 27 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 27 L C 0.114 176.990 176.870 0.011 0.000 1.010 27 L CA -0.648 54.184 54.840 -0.013 0.000 0.879 27 L CB 1.249 43.304 42.059 -0.007 0.000 1.228 27 L HN 1.033 nan 8.230 nan 0.000 0.439 28 S N 3.686 119.403 115.700 0.028 0.000 2.664 28 S HA 0.876 5.346 4.470 -0.000 0.000 0.304 28 S C -0.434 174.211 174.600 0.074 0.000 1.099 28 S CA -0.753 57.491 58.200 0.074 0.000 1.003 28 S CB 2.716 65.985 63.200 0.114 0.000 1.092 28 S HN 0.502 nan 8.310 nan 0.000 0.525 29 I N -2.021 118.610 120.570 0.101 0.000 2.969 29 I HA 0.773 4.942 4.170 -0.000 0.000 0.307 29 I C -1.768 174.478 176.117 0.215 0.000 1.149 29 I CA -1.247 60.129 61.300 0.126 0.000 1.008 29 I CB 2.002 40.053 38.000 0.086 0.000 1.232 29 I HN 0.623 nan 8.210 nan 0.000 0.435 30 F N 3.624 123.598 119.950 0.040 0.000 2.402 30 F HA 0.789 5.316 4.527 -0.000 0.000 0.355 30 F C 0.382 176.209 175.800 0.044 0.000 1.123 30 F CA -0.127 57.895 58.000 0.037 0.000 1.021 30 F CB 1.194 40.209 39.000 0.025 0.000 1.160 30 F HN 0.972 nan 8.300 nan 0.000 0.451 31 G N 4.176 112.656 108.800 -0.533 0.000 3.439 31 G HA2 0.061 4.021 3.960 -0.000 0.000 0.684 31 G HA3 0.061 4.021 3.960 -0.000 0.000 0.684 31 G C -1.667 173.171 174.900 -0.104 0.000 1.005 31 G CA -0.334 44.492 45.100 -0.456 0.000 0.837 31 G HN 1.298 nan 8.290 nan 0.000 0.470 32 H N 0.799 119.768 119.070 -0.167 0.000 3.085 32 H HA 0.732 5.288 4.556 -0.000 0.000 0.356 32 H C -0.756 174.561 175.328 -0.018 0.000 1.178 32 H CA -0.449 55.578 56.048 -0.035 0.000 1.214 32 H CB 1.951 31.767 29.762 0.090 0.000 1.881 32 H HN 0.711 nan 8.280 nan 0.000 0.538 33 Q N 4.427 123.960 119.800 -0.445 0.000 2.331 33 Q HA 0.537 4.877 4.340 -0.000 0.000 0.272 33 Q C -1.538 174.347 176.000 -0.192 0.000 1.062 33 Q CA -0.876 54.810 55.803 -0.195 0.000 0.806 33 Q CB 1.878 30.486 28.738 -0.217 0.000 1.312 33 Q HN 0.677 nan 8.270 nan 0.000 0.431 34 M N 1.938 121.525 119.600 -0.022 0.000 2.644 34 M HA 0.582 5.061 4.480 -0.000 0.000 0.304 34 M C -0.967 175.095 176.300 -0.397 0.000 1.215 34 M CA -0.752 54.425 55.300 -0.205 0.000 0.871 34 M CB 2.774 35.268 32.600 -0.176 0.000 1.740 34 M HN 0.431 nan 8.290 nan 0.000 0.464 35 R N 1.295 121.436 120.500 -0.598 0.000 2.502 35 R HA 0.576 4.916 4.340 -0.000 0.000 0.300 35 R C -2.130 173.798 176.300 -0.621 0.000 0.984 35 R CA -0.326 55.484 56.100 -0.483 0.000 0.882 35 R CB 1.265 31.411 30.300 -0.256 0.000 1.180 35 R HN 0.527 nan 8.270 nan 0.000 0.444 36 F N 3.032 123.005 119.950 0.038 0.000 2.382 36 F HA 0.280 4.807 4.527 -0.000 0.000 0.361 36 F C 0.400 176.253 175.800 0.089 0.000 1.109 36 F CA -1.076 56.976 58.000 0.086 0.000 1.031 36 F CB 1.260 40.358 39.000 0.163 0.000 1.234 36 F HN 0.342 nan 8.300 nan 0.000 0.445 37 N N 4.056 122.869 118.700 0.188 0.000 2.406 37 N HA 0.036 4.775 4.740 -0.000 0.000 0.265 37 N C 0.838 176.440 175.510 0.153 0.000 1.203 37 N CA -0.004 53.128 53.050 0.137 0.000 0.945 37 N CB 0.624 39.165 38.487 0.090 0.000 1.165 37 N HN 0.518 nan 8.380 nan 0.000 0.485 38 L N 2.628 123.937 121.223 0.144 0.000 2.353 38 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 38 L C 1.655 178.602 176.870 0.129 0.000 1.133 38 L CA 1.097 56.012 54.840 0.125 0.000 0.798 38 L CB -1.024 41.076 42.059 0.069 0.000 0.922 38 L HN 0.628 nan 8.230 nan 0.000 0.445 39 Q N -0.434 119.426 119.800 0.101 0.000 2.466 39 Q HA -0.081 4.258 4.340 -0.000 0.000 0.210 39 Q C 0.680 176.738 176.000 0.095 0.000 0.961 39 Q CA 0.576 56.434 55.803 0.093 0.000 0.953 39 Q CB 0.099 28.879 28.738 0.070 0.000 1.011 39 Q HN 0.333 nan 8.270 nan 0.000 0.516 40 D N -1.134 119.330 120.400 0.106 0.000 2.469 40 D HA 0.310 4.950 4.640 -0.000 0.000 0.213 40 D C -0.091 176.274 176.300 0.107 0.000 1.135 40 D CA 0.751 54.810 54.000 0.098 0.000 0.834 40 D CB 1.041 41.899 40.800 0.096 0.000 1.009 40 D HN 0.183 nan 8.370 nan 0.000 0.507 41 G N 0.785 109.660 108.800 0.125 0.000 2.348 41 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.606 41 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.606 41 G C -1.264 173.717 174.900 0.135 0.000 1.466 41 G CA -1.203 43.976 45.100 0.133 0.000 0.950 41 G HN 0.018 nan 8.290 nan 0.000 0.657 42 F N 3.917 123.862 119.950 -0.008 0.000 2.543 42 F HA 0.480 5.007 4.527 -0.000 0.000 0.375 42 F C -1.002 174.729 175.800 -0.116 0.000 1.075 42 F CA -1.460 56.494 58.000 -0.077 0.000 1.225 42 F CB 1.166 40.051 39.000 -0.191 0.000 1.099 42 F HN 0.234 nan 8.300 nan 0.000 0.561 43 P HA 0.004 nan 4.420 nan 0.000 0.235 43 P C -0.888 176.164 177.300 -0.413 0.000 1.765 43 P CA 0.045 62.854 63.100 -0.486 0.000 1.034 43 P CB 0.094 31.344 31.700 -0.750 0.000 1.984 44 L N 3.987 125.137 121.223 -0.122 0.000 2.276 44 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 44 L C -0.130 176.680 176.870 -0.100 0.000 1.024 44 L CA -0.814 53.944 54.840 -0.136 0.000 0.826 44 L CB 1.341 43.283 42.059 -0.196 0.000 1.211 44 L HN -0.131 nan 8.230 nan 0.000 0.422 45 V N 4.507 124.313 119.914 -0.179 0.000 2.742 45 V HA -0.072 4.048 4.120 -0.000 0.000 0.302 45 V C 1.603 177.781 176.094 0.140 0.000 1.133 45 V CA 1.353 63.579 62.300 -0.124 0.000 1.284 45 V CB 0.001 31.636 31.823 -0.313 0.000 0.850 45 V HN 1.001 nan 8.190 nan 0.000 0.494 46 T N -0.570 114.073 114.554 0.149 0.000 2.990 46 T HA -0.058 4.292 4.350 -0.000 0.000 0.249 46 T C 1.538 176.332 174.700 0.157 0.000 1.039 46 T CA 0.534 62.744 62.100 0.183 0.000 1.036 46 T CB -0.083 68.881 68.868 0.159 0.000 0.994 46 T HN 0.788 nan 8.240 nan 0.000 0.489 47 T N -0.360 114.263 114.554 0.115 0.000 3.163 47 T HA 0.148 4.498 4.350 -0.000 0.000 0.260 47 T C 0.532 175.265 174.700 0.056 0.000 1.156 47 T CA 0.226 62.350 62.100 0.039 0.000 1.072 47 T CB -0.317 68.553 68.868 0.003 0.000 0.937 47 T HN 0.533 nan 8.240 nan 0.000 0.528 48 K N 1.054 121.501 120.400 0.078 0.000 2.616 48 K HA 0.253 4.572 4.320 -0.000 0.000 0.255 48 K C -1.012 175.629 176.600 0.067 0.000 0.995 48 K CA -0.662 55.662 56.287 0.062 0.000 0.860 48 K CB 1.764 34.265 32.500 0.001 0.000 1.264 48 K HN 0.163 nan 8.250 nan 0.000 0.451 49 R N 3.644 124.185 120.500 0.070 0.000 2.488 49 R HA 0.050 4.390 4.340 -0.000 0.000 0.317 49 R C -1.054 175.324 176.300 0.130 0.000 0.941 49 R CA 0.392 56.549 56.100 0.094 0.000 1.076 49 R CB -0.154 30.160 30.300 0.023 0.000 0.917 49 R HN 0.585 nan 8.270 nan 0.000 0.407 50 C N 3.352 122.792 119.300 0.234 0.000 2.562 50 C HA 0.537 4.997 4.460 -0.000 0.000 0.332 50 C C -0.680 174.391 174.990 0.135 0.000 1.201 50 C CA -0.658 58.416 59.018 0.093 0.000 1.803 50 C CB 1.415 29.126 27.740 -0.049 0.000 2.328 50 C HN 0.853 nan 8.230 nan 0.000 0.500 51 H N 0.083 119.098 119.070 -0.092 0.000 2.768 51 H HA 0.581 5.137 4.556 -0.000 0.000 0.371 51 H C -0.348 174.848 175.328 -0.220 0.000 1.151 51 H CA -0.833 55.145 56.048 -0.118 0.000 1.165 51 H CB 1.238 30.983 29.762 -0.027 0.000 1.722 51 H HN 0.369 nan 8.280 nan 0.000 0.543 52 L N 3.030 123.897 121.223 -0.593 0.000 2.607 52 L HA 0.308 4.648 4.340 -0.000 0.000 0.228 52 L C 2.390 178.978 176.870 -0.471 0.000 1.123 52 L CA 0.456 54.958 54.840 -0.563 0.000 0.890 52 L CB -0.611 41.111 42.059 -0.561 0.000 1.103 52 L HN 0.597 nan 8.230 nan 0.000 0.468 53 R N -0.604 119.598 120.500 -0.498 0.000 2.080 53 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 53 R C 2.200 178.566 176.300 0.109 0.000 1.137 53 R CA 2.012 58.105 56.100 -0.012 0.000 0.943 53 R CB -0.003 30.336 30.300 0.065 0.000 0.846 53 R HN 0.265 nan 8.270 nan 0.000 0.431 54 S N 0.491 116.230 115.700 0.065 0.000 2.368 54 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 54 S C 1.911 176.616 174.600 0.175 0.000 1.029 54 S CA 1.244 59.551 58.200 0.179 0.000 0.988 54 S CB -0.182 63.175 63.200 0.262 0.000 0.838 54 S HN 0.287 nan 8.310 nan 0.000 0.462 55 I N 1.373 121.868 120.570 -0.125 0.000 2.194 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 55 I C 1.988 178.035 176.117 -0.116 0.000 1.093 55 I CA 1.327 62.454 61.300 -0.288 0.000 1.355 55 I CB -0.506 37.044 38.000 -0.751 0.000 1.046 55 I HN 0.270 nan 8.210 nan 0.000 0.413 56 I N -0.303 120.182 120.570 -0.142 0.000 2.286 56 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 56 I C 2.598 178.761 176.117 0.076 0.000 1.104 56 I CA 1.139 62.366 61.300 -0.121 0.000 1.397 56 I CB -0.623 37.256 38.000 -0.202 0.000 1.072 56 I HN 0.276 nan 8.210 nan 0.000 0.417 57 H N 0.389 119.600 119.070 0.235 0.000 2.457 57 H HA -0.133 4.423 4.556 -0.000 0.000 0.294 57 H C 2.036 177.475 175.328 0.184 0.000 1.064 57 H CA 1.230 57.438 56.048 0.267 0.000 1.330 57 H CB -0.007 29.832 29.762 0.129 0.000 1.395 57 H HN 0.448 nan 8.280 nan 0.000 0.541 58 E N 0.290 120.576 120.200 0.144 0.000 2.072 58 E HA -0.113 4.236 4.350 -0.000 0.000 0.190 58 E C 2.165 178.553 176.600 -0.353 0.000 0.982 58 E CA 0.298 56.624 56.400 -0.122 0.000 0.803 58 E CB 0.084 29.687 29.700 -0.162 0.000 0.755 58 E HN 0.162 nan 8.360 nan 0.000 0.453 59 L N 1.139 122.286 121.223 -0.127 0.000 2.046 59 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 59 L C 2.117 179.086 176.870 0.165 0.000 1.077 59 L CA 1.554 56.411 54.840 0.029 0.000 0.747 59 L CB -0.433 41.640 42.059 0.024 0.000 0.896 59 L HN 0.191 nan 8.230 nan 0.000 0.432 60 L N -2.086 119.246 121.223 0.182 0.000 2.201 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 60 L C 2.334 179.325 176.870 0.201 0.000 1.105 60 L CA 1.218 56.202 54.840 0.239 0.000 0.775 60 L CB -0.720 41.511 42.059 0.286 0.000 0.913 60 L HN 0.524 nan 8.230 nan 0.000 0.440 61 W N 0.612 121.862 121.300 -0.083 0.000 2.381 61 W HA -0.167 4.493 4.660 -0.000 0.000 0.301 61 W C 2.183 178.712 176.519 0.016 0.000 1.205 61 W CA 1.040 58.281 57.345 -0.173 0.000 1.285 61 W CB -0.298 29.075 29.460 -0.144 0.000 1.133 61 W HN -0.027 nan 8.180 nan 0.000 0.521 62 F N 0.684 120.640 119.950 0.010 0.000 2.075 62 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 62 F C 2.339 178.144 175.800 0.009 0.000 1.113 62 F CA 1.373 59.209 58.000 -0.274 0.000 1.218 62 F CB -1.570 37.128 39.000 -0.503 0.000 0.984 62 F HN -0.203 nan 8.300 nan 0.000 0.472 63 L N -0.331 121.173 121.223 0.468 0.000 2.351 63 L HA -0.228 4.111 4.340 -0.000 0.000 0.220 63 L C 1.941 179.048 176.870 0.394 0.000 1.127 63 L CA 0.999 56.181 54.840 0.569 0.000 0.786 63 L CB -0.554 41.831 42.059 0.544 0.000 0.914 63 L HN 0.239 nan 8.230 nan 0.000 0.443 64 Q N -0.456 119.446 119.800 0.170 0.000 2.319 64 Q HA 0.125 4.465 4.340 -0.000 0.000 0.202 64 Q C 1.587 177.555 176.000 -0.053 0.000 0.896 64 Q CA 0.767 56.580 55.803 0.017 0.000 0.942 64 Q CB 0.729 29.455 28.738 -0.021 0.000 1.083 64 Q HN 0.530 nan 8.270 nan 0.000 0.510 65 G N 1.970 110.755 108.800 -0.024 0.000 2.166 65 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 65 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 65 G C -0.033 174.752 174.900 -0.191 0.000 0.986 65 G CA 0.510 45.572 45.100 -0.064 0.000 0.683 65 G HN 0.366 nan 8.290 nan 0.000 0.527 66 D N 0.212 120.415 120.400 -0.330 0.000 2.382 66 D HA 0.476 5.115 4.640 -0.000 0.000 0.245 66 D C 1.664 177.569 176.300 -0.659 0.000 1.120 66 D CA 0.918 54.694 54.000 -0.374 0.000 0.890 66 D CB 0.863 41.484 40.800 -0.299 0.000 1.201 66 D HN 0.387 nan 8.370 nan 0.000 0.433 67 T N -0.287 114.135 114.554 -0.219 0.000 3.087 67 T HA 0.121 4.470 4.350 -0.000 0.000 0.283 67 T C 0.478 175.379 174.700 0.336 0.000 0.956 67 T CA -0.678 61.371 62.100 -0.085 0.000 0.894 67 T CB -0.013 68.819 68.868 -0.059 0.000 1.160 67 T HN 0.267 nan 8.240 nan 0.000 0.532 68 N N 2.192 121.142 118.700 0.416 0.000 2.456 68 N HA 0.274 5.014 4.740 -0.000 0.000 0.288 68 N C 1.053 176.825 175.510 0.436 0.000 1.059 68 N CA -0.658 52.603 53.050 0.352 0.000 0.946 68 N CB 1.563 40.176 38.487 0.210 0.000 1.150 68 N HN 0.484 nan 8.380 nan 0.000 0.479 69 I N 0.885 121.527 120.570 0.121 0.000 3.550 69 I HA 0.117 4.287 4.170 -0.000 0.000 0.295 69 I C 1.528 177.425 176.117 -0.366 0.000 1.291 69 I CA 0.037 61.177 61.300 -0.266 0.000 1.298 69 I CB -0.167 37.563 38.000 -0.451 0.000 1.026 69 I HN 0.362 nan 8.210 nan 0.000 0.491 70 A N 2.107 124.860 122.820 -0.111 0.000 1.865 70 A HA -0.304 4.015 4.320 -0.000 0.000 0.217 70 A C 2.299 179.843 177.584 -0.067 0.000 1.191 70 A CA 2.071 54.072 52.037 -0.060 0.000 0.623 70 A CB -1.303 17.725 19.000 0.046 0.000 0.826 70 A HN 0.688 nan 8.150 nan 0.000 0.444 71 Y N 0.599 120.848 120.300 -0.084 0.000 2.241 71 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 71 Y C 1.843 177.585 175.900 -0.262 0.000 1.166 71 Y CA 1.934 59.972 58.100 -0.104 0.000 1.203 71 Y CB -0.261 38.215 38.460 0.026 0.000 0.977 71 Y HN 0.246 nan 8.280 nan 0.000 0.529 72 L N -1.097 119.838 121.223 -0.481 0.000 2.023 72 L HA -0.211 4.129 4.340 -0.000 0.000 0.205 72 L C 2.287 178.942 176.870 -0.357 0.000 1.073 72 L CA 1.576 56.079 54.840 -0.563 0.000 0.745 72 L CB -0.849 40.838 42.059 -0.619 0.000 0.900 72 L HN 0.265 nan 8.230 nan 0.000 0.435 73 H N -0.659 118.228 119.070 -0.305 0.000 2.543 73 H HA -0.142 4.414 4.556 -0.000 0.000 0.286 73 H C 1.873 177.052 175.328 -0.249 0.000 1.037 73 H CA 0.466 56.377 56.048 -0.228 0.000 1.250 73 H CB 0.344 30.017 29.762 -0.147 0.000 1.373 73 H HN 0.438 nan 8.280 nan 0.000 0.580 74 E N 0.532 120.601 120.200 -0.218 0.000 2.075 74 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 74 E C 0.753 177.134 176.600 -0.364 0.000 0.969 74 E CA 0.355 56.599 56.400 -0.260 0.000 0.815 74 E CB 0.289 29.833 29.700 -0.259 0.000 0.776 74 E HN 0.344 nan 8.360 nan 0.000 0.457 75 N N 1.456 119.799 118.700 -0.594 0.000 2.389 75 N HA 0.013 4.753 4.740 -0.000 0.000 0.237 75 N C -0.679 174.547 175.510 -0.473 0.000 1.148 75 N CA 0.008 52.652 53.050 -0.677 0.000 0.854 75 N CB 0.146 37.835 38.487 -1.331 0.000 1.115 75 N HN 0.059 nan 8.380 nan 0.000 0.492 76 N N -0.374 118.147 118.700 -0.300 0.000 2.727 76 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 76 N C -1.502 173.920 175.510 -0.147 0.000 1.048 76 N CA 0.377 53.315 53.050 -0.186 0.000 0.714 76 N CB -1.056 37.344 38.487 -0.145 0.000 0.959 76 N HN -0.013 nan 8.380 nan 0.000 0.544 77 V N 0.379 120.191 119.914 -0.169 0.000 2.513 77 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 77 V C 1.255 177.326 176.094 -0.038 0.000 1.035 77 V CA 0.182 62.419 62.300 -0.106 0.000 0.889 77 V CB 1.784 33.508 31.823 -0.166 0.000 0.988 77 V HN 0.495 nan 8.190 nan 0.000 0.440 78 T N -0.306 114.245 114.554 -0.005 0.000 3.144 78 T HA 0.159 4.508 4.350 -0.000 0.000 0.290 78 T C 1.329 176.038 174.700 0.016 0.000 0.966 78 T CA 0.342 62.464 62.100 0.035 0.000 0.907 78 T CB -0.271 68.598 68.868 0.002 0.000 1.152 78 T HN 0.552 nan 8.240 nan 0.000 0.532 79 I N -0.525 120.046 120.570 0.003 0.000 2.530 79 I HA 0.174 4.344 4.170 -0.000 0.000 0.257 79 I C 1.869 178.031 176.117 0.075 0.000 1.179 79 I CA 1.436 62.747 61.300 0.018 0.000 1.440 79 I CB -0.562 37.417 38.000 -0.035 0.000 1.087 79 I HN 0.289 nan 8.210 nan 0.000 0.440 80 G N 0.237 109.063 108.800 0.044 0.000 3.502 80 G HA2 0.094 4.054 3.960 -0.000 0.000 0.267 80 G HA3 0.094 4.054 3.960 -0.000 0.000 0.267 80 G C 0.447 175.410 174.900 0.106 0.000 1.090 80 G CA -0.071 45.122 45.100 0.154 0.000 0.795 80 G HN 0.238 nan 8.290 nan 0.000 0.535 81 D N 1.539 121.960 120.400 0.035 0.000 2.117 81 D HA -0.087 4.552 4.640 -0.000 0.000 0.198 81 D C 2.341 178.572 176.300 -0.114 0.000 0.982 81 D CA 0.835 54.854 54.000 0.031 0.000 0.828 81 D CB 0.117 40.961 40.800 0.073 0.000 0.967 81 D HN 0.314 nan 8.370 nan 0.000 0.464 82 E N 0.154 120.139 120.200 -0.358 0.000 2.169 82 E HA -0.212 4.137 4.350 -0.000 0.000 0.202 82 E C 1.344 177.403 176.600 -0.902 0.000 1.016 82 E CA 1.016 56.896 56.400 -0.867 0.000 0.817 82 E CB -0.581 28.039 29.700 -1.800 0.000 0.736 82 E HN 0.592 nan 8.360 nan 0.000 0.462 83 W N 0.461 121.803 121.300 0.070 0.000 2.862 83 W HA 0.585 5.245 4.660 -0.000 0.000 0.376 83 W C 0.458 177.014 176.519 0.062 0.000 1.028 83 W CA -0.699 56.685 57.345 0.065 0.000 1.757 83 W CB 0.141 29.646 29.460 0.074 0.000 1.128 83 W HN -0.072 nan 8.180 nan 0.000 0.566 84 A N 1.851 124.777 122.820 0.177 0.000 2.332 84 A HA 0.298 4.618 4.320 -0.000 0.000 0.258 84 A C 0.295 177.936 177.584 0.095 0.000 1.087 84 A CA 0.094 52.214 52.037 0.138 0.000 0.802 84 A CB 0.294 19.351 19.000 0.094 0.000 1.042 84 A HN 0.190 nan 8.150 nan 0.000 0.489 85 D N -0.419 120.032 120.400 0.085 0.000 2.506 85 D HA 0.167 4.807 4.640 -0.000 0.000 0.272 85 D C 0.611 176.943 176.300 0.053 0.000 1.214 85 D CA -0.380 53.658 54.000 0.064 0.000 1.067 85 D CB 0.139 40.974 40.800 0.058 0.000 1.117 85 D HN 0.532 nan 8.370 nan 0.000 0.578 86 E N -1.131 119.094 120.200 0.042 0.000 2.331 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 86 E C 0.405 177.030 176.600 0.042 0.000 1.008 86 E CA 0.892 57.315 56.400 0.037 0.000 0.843 86 E CB -0.307 29.410 29.700 0.028 0.000 0.761 86 E HN 0.424 nan 8.360 nan 0.000 0.507 87 N N -1.252 117.475 118.700 0.045 0.000 2.205 87 N HA 0.100 4.840 4.740 -0.000 0.000 0.201 87 N C 0.701 176.241 175.510 0.051 0.000 1.128 87 N CA 0.471 53.548 53.050 0.045 0.000 0.867 87 N CB 1.523 40.035 38.487 0.041 0.000 0.996 87 N HN 0.148 nan 8.380 nan 0.000 0.503 88 G N 0.226 109.057 108.800 0.052 0.000 2.159 88 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 88 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 88 G C -0.615 174.330 174.900 0.075 0.000 0.977 88 G CA -0.186 44.935 45.100 0.035 0.000 0.652 88 G HN 0.276 nan 8.290 nan 0.000 0.531 89 D N -0.160 120.291 120.400 0.084 0.000 2.350 89 D HA 0.416 5.055 4.640 -0.000 0.000 0.249 89 D C 1.423 177.795 176.300 0.121 0.000 1.119 89 D CA -0.074 53.987 54.000 0.101 0.000 0.886 89 D CB 1.310 42.152 40.800 0.070 0.000 1.195 89 D HN 0.171 nan 8.370 nan 0.000 0.437 90 L N 1.375 122.686 121.223 0.147 0.000 2.766 90 L HA 0.225 4.565 4.340 -0.000 0.000 0.242 90 L C 1.192 178.107 176.870 0.076 0.000 1.136 90 L CA 0.090 55.025 54.840 0.158 0.000 0.933 90 L CB 0.161 42.372 42.059 0.254 0.000 1.241 90 L HN 0.649 nan 8.230 nan 0.000 0.522 91 G N 1.348 110.173 108.800 0.041 0.000 2.728 91 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.294 91 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.294 91 G C -2.531 172.336 174.900 -0.054 0.000 1.342 91 G CA -0.575 44.516 45.100 -0.016 0.000 0.866 91 G HN -0.006 nan 8.290 nan 0.000 0.534 92 P HA 0.300 nan 4.420 nan 0.000 0.231 92 P C 0.996 178.181 177.300 -0.192 0.000 1.756 92 P CA 0.686 63.704 63.100 -0.136 0.000 0.990 92 P CB -0.414 31.189 31.700 -0.162 0.000 1.973 93 V N -1.083 118.719 119.914 -0.186 0.000 3.743 93 V HA 0.131 4.251 4.120 -0.000 0.000 0.274 93 V C 1.607 177.504 176.094 -0.327 0.000 1.001 93 V CA -0.298 61.820 62.300 -0.304 0.000 0.890 93 V CB -1.097 30.580 31.823 -0.244 0.000 1.225 93 V HN 0.062 nan 8.190 nan 0.000 0.411 94 Y N 1.407 121.514 120.300 -0.321 0.000 2.024 94 Y HA -0.285 4.264 4.550 -0.000 0.000 0.257 94 Y C 2.783 178.248 175.900 -0.724 0.000 1.233 94 Y CA 2.953 60.641 58.100 -0.687 0.000 1.087 94 Y CB -1.822 35.844 38.460 -1.323 0.000 0.905 94 Y HN 0.773 nan 8.280 nan 0.000 0.503 95 G N -0.309 108.224 108.800 -0.445 0.000 2.553 95 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 95 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 95 G C 1.822 176.687 174.900 -0.059 0.000 1.195 95 G CA 1.490 46.424 45.100 -0.277 0.000 0.779 95 G HN 0.197 nan 8.290 nan 0.000 0.577 96 K N -0.080 120.272 120.400 -0.080 0.000 2.001 96 K HA -0.127 4.192 4.320 -0.000 0.000 0.214 96 K C 2.811 179.482 176.600 0.119 0.000 1.050 96 K CA 1.537 57.824 56.287 -0.000 0.000 0.934 96 K CB -0.471 31.997 32.500 -0.053 0.000 0.718 96 K HN 0.272 nan 8.250 nan 0.000 0.443 97 Q N -0.670 119.206 119.800 0.127 0.000 2.096 97 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 97 Q C 2.106 178.427 176.000 0.534 0.000 0.982 97 Q CA 1.270 57.273 55.803 0.333 0.000 0.850 97 Q CB -0.618 28.312 28.738 0.319 0.000 0.901 97 Q HN 0.389 nan 8.270 nan 0.000 0.422 98 W N 0.992 122.412 121.300 0.200 0.000 2.363 98 W HA -0.111 4.549 4.660 -0.000 0.000 0.296 98 W C 2.033 178.667 176.519 0.192 0.000 1.212 98 W CA 0.980 58.452 57.345 0.212 0.000 1.260 98 W CB -0.075 29.514 29.460 0.216 0.000 1.131 98 W HN 0.139 nan 8.180 nan 0.000 0.530 99 R N -1.839 118.890 120.500 0.383 0.000 2.316 99 R HA 0.345 4.685 4.340 -0.000 0.000 0.201 99 R C 0.512 176.921 176.300 0.182 0.000 0.888 99 R CA 0.904 57.147 56.100 0.237 0.000 1.041 99 R CB -0.093 30.288 30.300 0.136 0.000 1.115 99 R HN -0.015 nan 8.270 nan 0.000 0.559 100 A N 0.390 123.340 122.820 0.217 0.000 3.292 100 A HA 0.135 4.455 4.320 -0.000 0.000 0.231 100 A C -0.946 176.846 177.584 0.348 0.000 0.952 100 A CA -0.635 51.550 52.037 0.247 0.000 1.044 100 A CB -0.149 18.930 19.000 0.130 0.000 1.236 100 A HN 0.304 nan 8.150 nan 0.000 0.525 101 W N 3.595 124.969 121.300 0.123 0.000 2.505 101 W HA 0.175 4.834 4.660 -0.000 0.000 0.332 101 W C -2.786 173.741 176.519 0.013 0.000 1.434 101 W CA -1.173 56.214 57.345 0.070 0.000 1.320 101 W CB 0.583 30.077 29.460 0.057 0.000 1.363 101 W HN 0.309 nan 8.180 nan 0.000 0.565 102 P HA 0.026 nan 4.420 nan 0.000 0.276 102 P C 0.092 177.411 177.300 0.032 0.000 1.243 102 P CA 0.245 63.260 63.100 -0.142 0.000 0.768 102 P CB 0.991 32.571 31.700 -0.201 0.000 0.856 103 T N 1.163 115.708 114.554 -0.014 0.000 2.874 103 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 103 T C -1.598 173.102 174.700 -0.000 0.000 0.994 103 T CA -1.757 60.383 62.100 0.067 0.000 1.015 103 T CB -0.041 68.846 68.868 0.031 0.000 1.028 103 T HN 0.125 nan 8.240 nan 0.000 0.523 104 P HA -0.062 nan 4.420 nan 0.000 0.216 104 P C 0.658 177.952 177.300 -0.011 0.000 1.150 104 P CA 1.095 64.199 63.100 0.007 0.000 0.843 104 P CB -0.054 31.659 31.700 0.021 0.000 0.787 105 D N -1.250 119.144 120.400 -0.009 0.000 3.168 105 D HA 0.158 4.798 4.640 -0.000 0.000 0.255 105 D C 0.727 177.015 176.300 -0.019 0.000 1.314 105 D CA -0.262 53.732 54.000 -0.010 0.000 0.900 105 D CB -0.900 39.900 40.800 -0.000 0.000 1.072 105 D HN 0.174 nan 8.370 nan 0.000 0.487 106 G N 1.254 110.028 108.800 -0.042 0.000 2.283 106 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 106 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 106 G C 0.232 175.097 174.900 -0.058 0.000 1.029 106 G CA 0.142 45.214 45.100 -0.046 0.000 0.840 106 G HN 0.493 nan 8.290 nan 0.000 0.505 107 R N -1.426 118.992 120.500 -0.136 0.000 2.943 107 R HA 0.725 5.065 4.340 -0.000 0.000 0.246 107 R C -0.800 175.287 176.300 -0.356 0.000 1.201 107 R CA -0.857 55.199 56.100 -0.074 0.000 1.056 107 R CB 1.073 31.379 30.300 0.010 0.000 1.243 107 R HN 0.409 nan 8.270 nan 0.000 0.498 108 H N -0.246 118.869 119.070 0.076 0.000 2.865 108 H HA 0.395 4.951 4.556 -0.000 0.000 0.362 108 H C -0.779 174.608 175.328 0.100 0.000 1.114 108 H CA -0.577 55.535 56.048 0.106 0.000 1.208 108 H CB 1.536 31.345 29.762 0.078 0.000 1.727 108 H HN 0.184 nan 8.280 nan 0.000 0.534 109 I N 1.787 122.493 120.570 0.228 0.000 2.412 109 I HA 0.132 4.302 4.170 -0.000 0.000 0.296 109 I C 0.035 176.247 176.117 0.159 0.000 0.987 109 I CA -0.465 60.915 61.300 0.134 0.000 1.180 109 I CB 1.653 39.668 38.000 0.025 0.000 1.340 109 I HN 0.681 nan 8.210 nan 0.000 0.455 110 D N 5.980 126.449 120.400 0.115 0.000 2.485 110 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 110 D C 0.942 177.303 176.300 0.103 0.000 1.112 110 D CA -0.234 53.846 54.000 0.133 0.000 0.911 110 D CB 0.874 41.748 40.800 0.123 0.000 1.019 110 D HN 0.462 nan 8.370 nan 0.000 0.516 111 Q N 2.268 122.120 119.800 0.088 0.000 2.135 111 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 111 Q C 1.758 177.753 176.000 -0.008 0.000 0.981 111 Q CA 0.909 56.705 55.803 -0.011 0.000 0.856 111 Q CB 0.475 29.171 28.738 -0.069 0.000 0.902 111 Q HN 0.595 nan 8.270 nan 0.000 0.425 112 I N 0.428 121.052 120.570 0.091 0.000 2.179 112 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 112 I C 2.166 178.336 176.117 0.088 0.000 1.088 112 I CA 1.495 62.855 61.300 0.100 0.000 1.357 112 I CB -1.327 36.851 38.000 0.297 0.000 1.051 112 I HN 0.203 nan 8.210 nan 0.000 0.409 113 T N 0.575 115.242 114.554 0.189 0.000 2.746 113 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 113 T C 1.922 176.646 174.700 0.040 0.000 1.039 113 T CA 1.976 64.159 62.100 0.139 0.000 1.142 113 T CB -0.302 68.683 68.868 0.195 0.000 0.866 113 T HN 0.332 nan 8.240 nan 0.000 0.444 114 T N 1.926 116.495 114.554 0.025 0.000 2.635 114 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 114 T C 2.119 176.792 174.700 -0.044 0.000 1.040 114 T CA 1.268 63.358 62.100 -0.017 0.000 1.156 114 T CB -0.629 68.215 68.868 -0.040 0.000 0.863 114 T HN 0.148 nan 8.240 nan 0.000 0.430 115 V N 1.558 121.436 119.914 -0.061 0.000 2.407 115 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 115 V C 2.499 178.518 176.094 -0.125 0.000 1.055 115 V CA 1.085 63.335 62.300 -0.083 0.000 1.049 115 V CB -0.609 31.168 31.823 -0.076 0.000 0.662 115 V HN 0.371 nan 8.190 nan 0.000 0.455 116 L N 0.351 121.505 121.223 -0.116 0.000 1.994 116 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 116 L C 2.194 179.011 176.870 -0.088 0.000 1.071 116 L CA 2.230 56.995 54.840 -0.126 0.000 0.745 116 L CB -1.590 40.408 42.059 -0.102 0.000 0.892 116 L HN 0.467 nan 8.230 nan 0.000 0.431 117 N N -1.129 117.539 118.700 -0.054 0.000 2.166 117 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 117 N C 1.712 177.193 175.510 -0.048 0.000 1.019 117 N CA 0.868 53.894 53.050 -0.040 0.000 0.856 117 N CB 0.032 38.507 38.487 -0.021 0.000 0.993 117 N HN 0.455 nan 8.380 nan 0.000 0.426 118 Q N 0.656 120.423 119.800 -0.055 0.000 2.061 118 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 118 Q C 2.116 178.079 176.000 -0.062 0.000 0.984 118 Q CA 1.129 56.900 55.803 -0.053 0.000 0.846 118 Q CB -0.128 28.580 28.738 -0.049 0.000 0.902 118 Q HN 0.417 nan 8.270 nan 0.000 0.421 119 L N 0.414 121.586 121.223 -0.085 0.000 2.093 119 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 119 L C 2.256 179.080 176.870 -0.077 0.000 1.085 119 L CA 1.285 56.069 54.840 -0.093 0.000 0.755 119 L CB -0.272 41.702 42.059 -0.143 0.000 0.904 119 L HN 0.106 nan 8.230 nan 0.000 0.435 120 K N -0.252 120.106 120.400 -0.070 0.000 2.103 120 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 120 K C 1.563 178.137 176.600 -0.043 0.000 1.052 120 K CA 1.374 57.629 56.287 -0.054 0.000 0.945 120 K CB -0.035 32.437 32.500 -0.047 0.000 0.722 120 K HN 0.253 nan 8.250 nan 0.000 0.443 121 N N -0.140 118.535 118.700 -0.041 0.000 2.407 121 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 121 N C -0.389 175.099 175.510 -0.036 0.000 1.079 121 N CA 0.565 53.595 53.050 -0.034 0.000 0.882 121 N CB 0.715 39.186 38.487 -0.028 0.000 1.106 121 N HN -0.013 nan 8.380 nan 0.000 0.461 122 D N -0.326 120.049 120.400 -0.042 0.000 2.968 122 D HA 0.161 4.801 4.640 -0.000 0.000 0.301 122 D C -2.108 174.160 176.300 -0.053 0.000 1.226 122 D CA -1.668 52.306 54.000 -0.043 0.000 0.746 122 D CB 0.839 41.617 40.800 -0.036 0.000 1.278 122 D HN -0.011 nan 8.370 nan 0.000 0.544 123 P HA -0.065 nan 4.420 nan 0.000 0.225 123 P C 0.555 177.787 177.300 -0.114 0.000 1.148 123 P CA 0.657 63.705 63.100 -0.086 0.000 0.779 123 P CB 0.596 32.242 31.700 -0.090 0.000 0.780 124 D N -0.345 119.999 120.400 -0.093 0.000 2.355 124 D HA -0.009 4.631 4.640 -0.000 0.000 0.218 124 D C 1.049 177.308 176.300 -0.068 0.000 1.004 124 D CA 0.409 54.350 54.000 -0.098 0.000 0.880 124 D CB -0.180 40.579 40.800 -0.068 0.000 0.911 124 D HN 0.152 nan 8.370 nan 0.000 0.528 125 S N 0.042 115.711 115.700 -0.051 0.000 2.569 125 S HA 0.061 4.531 4.470 -0.000 0.000 0.274 125 S C 1.046 175.642 174.600 -0.007 0.000 1.353 125 S CA -0.010 58.174 58.200 -0.027 0.000 1.023 125 S CB 0.823 64.007 63.200 -0.026 0.000 0.876 125 S HN 0.084 nan 8.310 nan 0.000 0.540 126 R N 0.948 121.456 120.500 0.012 0.000 2.508 126 R HA 0.204 4.544 4.340 -0.000 0.000 0.300 126 R C 0.432 176.751 176.300 0.032 0.000 0.970 126 R CA -0.197 55.931 56.100 0.046 0.000 1.102 126 R CB 0.340 30.671 30.300 0.051 0.000 1.246 126 R HN 0.555 nan 8.270 nan 0.000 0.539 127 R N 0.859 121.362 120.500 0.005 0.000 2.748 127 R HA 0.245 4.585 4.340 -0.000 0.000 0.395 127 R C -0.369 175.904 176.300 -0.046 0.000 1.128 127 R CA -0.234 55.855 56.100 -0.019 0.000 1.042 127 R CB -0.299 29.986 30.300 -0.025 0.000 1.392 127 R HN 0.085 nan 8.270 nan 0.000 0.582 128 I N 2.234 122.793 120.570 -0.019 0.000 2.278 128 I HA 0.273 4.442 4.170 -0.000 0.000 0.300 128 I C 0.025 176.098 176.117 -0.073 0.000 1.174 128 I CA 0.094 61.387 61.300 -0.011 0.000 1.347 128 I CB 0.030 38.072 38.000 0.070 0.000 1.473 128 I HN 0.087 nan 8.210 nan 0.000 0.595 129 I N 5.046 125.493 120.570 -0.205 0.000 2.892 129 I HA 0.540 4.710 4.170 -0.000 0.000 0.306 129 I C -0.735 175.041 176.117 -0.569 0.000 1.078 129 I CA -1.029 60.001 61.300 -0.450 0.000 1.032 129 I CB 2.983 40.695 38.000 -0.479 0.000 1.229 129 I HN -0.022 nan 8.210 nan 0.000 0.435 130 V N 2.809 122.166 119.914 -0.928 0.000 2.569 130 V HA 0.401 4.520 4.120 -0.000 0.000 0.301 130 V C -0.523 175.142 176.094 -0.714 0.000 1.044 130 V CA -0.458 61.304 62.300 -0.896 0.000 0.874 130 V CB 1.799 32.731 31.823 -1.484 0.000 1.002 130 V HN 0.748 nan 8.190 nan 0.000 0.424 131 S N 3.188 118.748 115.700 -0.234 0.000 2.513 131 S HA 0.790 5.260 4.470 -0.000 0.000 0.299 131 S C 0.594 175.520 174.600 0.543 0.000 1.087 131 S CA 0.285 58.606 58.200 0.201 0.000 1.012 131 S CB 2.063 65.476 63.200 0.354 0.000 1.044 131 S HN 1.027 nan 8.310 nan 0.000 0.485 132 A N 3.891 127.097 122.820 0.644 0.000 2.343 132 A HA 0.272 4.592 4.320 -0.000 0.000 0.223 132 A C 0.535 178.371 177.584 0.421 0.000 1.214 132 A CA -0.464 51.904 52.037 0.551 0.000 0.900 132 A CB -0.025 19.272 19.000 0.495 0.000 0.942 132 A HN 0.865 nan 8.150 nan 0.000 0.507 133 W N 2.346 123.855 121.300 0.349 0.000 2.081 133 W HA 0.194 4.854 4.660 -0.000 0.000 0.433 133 W C -0.256 176.407 176.519 0.241 0.000 0.876 133 W CA -0.309 57.170 57.345 0.224 0.000 1.631 133 W CB -0.363 29.232 29.460 0.224 0.000 1.757 133 W HN 0.427 nan 8.180 nan 0.000 0.298 134 N N 3.175 121.711 118.700 -0.274 0.000 2.767 134 N HA 0.087 4.827 4.740 -0.000 0.000 0.238 134 N C 1.052 176.248 175.510 -0.523 0.000 1.083 134 N CA -0.318 52.392 53.050 -0.566 0.000 0.964 134 N CB 0.781 38.535 38.487 -1.222 0.000 1.252 134 N HN 0.049 nan 8.380 nan 0.000 0.512 135 V N 3.120 122.827 119.914 -0.345 0.000 2.250 135 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 135 V C 2.434 178.375 176.094 -0.256 0.000 1.065 135 V CA 2.339 64.457 62.300 -0.304 0.000 1.039 135 V CB -0.975 30.813 31.823 -0.060 0.000 0.647 135 V HN 0.818 nan 8.190 nan 0.000 0.446 136 G N -1.282 107.397 108.800 -0.202 0.000 2.527 136 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.219 136 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.219 136 G C 1.270 176.032 174.900 -0.231 0.000 1.117 136 G CA 0.847 45.839 45.100 -0.180 0.000 0.759 136 G HN 0.642 nan 8.290 nan 0.000 0.556 137 E N -0.838 119.168 120.200 -0.323 0.000 2.601 137 E HA 0.234 4.584 4.350 -0.000 0.000 0.219 137 E C 2.047 178.462 176.600 -0.308 0.000 0.964 137 E CA -0.383 55.834 56.400 -0.304 0.000 1.050 137 E CB 0.307 29.794 29.700 -0.355 0.000 1.068 137 E HN 0.306 nan 8.360 nan 0.000 0.496 138 L N 2.279 123.280 121.223 -0.370 0.000 2.013 138 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 138 L C 2.196 178.919 176.870 -0.245 0.000 1.073 138 L CA 1.738 56.345 54.840 -0.388 0.000 0.753 138 L CB -0.613 41.162 42.059 -0.474 0.000 0.890 138 L HN 0.273 nan 8.230 nan 0.000 0.432 139 D N -0.024 120.264 120.400 -0.187 0.000 2.384 139 D HA -0.191 4.449 4.640 -0.000 0.000 0.222 139 D C 1.348 177.584 176.300 -0.106 0.000 0.976 139 D CA 0.876 54.802 54.000 -0.122 0.000 0.915 139 D CB -0.085 40.659 40.800 -0.095 0.000 0.896 139 D HN 0.480 nan 8.370 nan 0.000 0.523 140 K N -0.479 119.842 120.400 -0.132 0.000 2.367 140 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 140 K C 0.920 177.460 176.600 -0.099 0.000 1.060 140 K CA -0.157 56.068 56.287 -0.104 0.000 1.022 140 K CB 0.559 32.992 32.500 -0.113 0.000 0.894 140 K HN 0.140 nan 8.250 nan 0.000 0.540 141 M N 0.909 120.426 119.600 -0.139 0.000 2.233 141 M HA 0.147 4.627 4.480 -0.000 0.000 0.350 141 M C 1.162 177.414 176.300 -0.080 0.000 1.176 141 M CA -0.203 55.017 55.300 -0.132 0.000 1.150 141 M CB 1.331 33.802 32.600 -0.214 0.000 1.530 141 M HN 0.079 nan 8.290 nan 0.000 0.459 142 A N 3.939 126.745 122.820 -0.025 0.000 2.067 142 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 142 A C 0.521 178.084 177.584 -0.034 0.000 1.158 142 A CA 1.056 53.119 52.037 0.042 0.000 0.661 142 A CB -0.485 18.606 19.000 0.151 0.000 0.801 142 A HN 0.767 nan 8.150 nan 0.000 0.452 143 L N -6.204 114.946 121.223 -0.123 0.000 2.540 143 L HA 0.858 5.198 4.340 -0.000 0.000 0.256 143 L C -0.442 176.310 176.870 -0.196 0.000 1.001 143 L CA -0.808 53.889 54.840 -0.239 0.000 0.843 143 L CB 1.677 43.514 42.059 -0.370 0.000 1.436 143 L HN -0.014 nan 8.230 nan 0.000 0.410 144 A N 1.134 123.875 122.820 -0.132 0.000 2.309 144 A HA 0.779 5.098 4.320 -0.000 0.000 0.290 144 A C -2.365 175.263 177.584 0.073 0.000 1.206 144 A CA -1.484 50.553 52.037 0.001 0.000 0.850 144 A CB -0.455 18.655 19.000 0.184 0.000 1.118 144 A HN 0.620 nan 8.150 nan 0.000 0.523 145 P HA 0.000 nan 4.420 nan 0.000 0.260 145 P C 0.568 178.039 177.300 0.286 0.000 1.172 145 P CA -0.048 63.037 63.100 -0.025 0.000 0.760 145 P CB 0.543 32.228 31.700 -0.024 0.000 0.773 146 C N 3.358 122.874 119.300 0.360 0.000 2.631 146 C HA -0.016 4.444 4.460 -0.000 0.000 0.283 146 C C 1.078 176.262 174.990 0.322 0.000 1.295 146 C CA 0.463 59.675 59.018 0.324 0.000 1.697 146 C CB -1.546 26.424 27.740 0.384 0.000 2.128 146 C HN 0.703 nan 8.230 nan 0.000 0.503 147 H N -0.547 118.766 119.070 0.405 0.000 3.008 147 H HA 0.574 5.130 4.556 -0.000 0.000 0.268 147 H C 0.253 175.907 175.328 0.544 0.000 1.323 147 H CA 0.361 56.600 56.048 0.319 0.000 1.401 147 H CB 0.302 30.252 29.762 0.313 0.000 1.556 147 H HN 0.301 nan 8.280 nan 0.000 0.502 148 A N 3.647 126.724 122.820 0.429 0.000 2.390 148 A HA 0.267 4.587 4.320 -0.000 0.000 0.232 148 A C -0.295 177.694 177.584 0.675 0.000 1.233 148 A CA -0.220 52.142 52.037 0.542 0.000 0.907 148 A CB -0.036 19.266 19.000 0.503 0.000 0.967 148 A HN 0.629 nan 8.150 nan 0.000 0.512 149 F N 0.346 120.548 119.950 0.420 0.000 2.639 149 F HA 0.521 5.048 4.527 -0.000 0.000 0.326 149 F C -1.893 174.112 175.800 0.342 0.000 1.150 149 F CA -1.549 56.645 58.000 0.325 0.000 1.057 149 F CB 1.125 40.229 39.000 0.173 0.000 1.300 149 F HN 0.164 nan 8.300 nan 0.000 0.486 150 F N 3.574 123.333 119.950 -0.319 0.000 2.619 150 F HA 0.700 5.226 4.527 -0.000 0.000 0.308 150 F C -1.597 173.882 175.800 -0.535 0.000 1.097 150 F CA -0.936 56.871 58.000 -0.322 0.000 0.953 150 F CB 1.663 40.523 39.000 -0.232 0.000 1.287 150 F HN 0.618 nan 8.300 nan 0.000 0.446 151 Q N 2.332 121.931 119.800 -0.334 0.000 2.372 151 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 151 Q C -2.192 173.630 176.000 -0.296 0.000 1.078 151 Q CA -0.580 55.013 55.803 -0.350 0.000 0.806 151 Q CB 2.341 30.977 28.738 -0.171 0.000 1.332 151 Q HN 0.694 nan 8.270 nan 0.000 0.435 152 F N 1.832 121.801 119.950 0.031 0.000 2.408 152 F HA 0.610 5.136 4.527 -0.000 0.000 0.325 152 F C -0.585 175.312 175.800 0.163 0.000 1.082 152 F CA -0.387 57.676 58.000 0.105 0.000 1.032 152 F CB 1.268 40.301 39.000 0.056 0.000 1.259 152 F HN 0.578 nan 8.300 nan 0.000 0.503 153 Y N 0.074 120.514 120.300 0.233 0.000 2.521 153 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 153 Y C -2.006 173.954 175.900 0.101 0.000 1.121 153 Y CA -1.138 57.032 58.100 0.117 0.000 1.037 153 Y CB 1.420 39.924 38.460 0.073 0.000 1.330 153 Y HN 0.328 nan 8.280 nan 0.000 0.452 154 V N 4.238 123.924 119.914 -0.379 0.000 2.540 154 V HA 0.957 5.077 4.120 -0.000 0.000 0.302 154 V C -0.762 175.088 176.094 -0.407 0.000 1.035 154 V CA -0.266 61.885 62.300 -0.247 0.000 0.873 154 V CB 1.271 32.999 31.823 -0.159 0.000 0.992 154 V HN 0.999 nan 8.190 nan 0.000 0.428 155 A N 2.985 125.724 122.820 -0.135 0.000 2.485 155 A HA 0.678 4.997 4.320 -0.000 0.000 0.285 155 A C -0.441 177.152 177.584 0.015 0.000 1.045 155 A CA -0.446 51.555 52.037 -0.060 0.000 0.792 155 A CB 0.778 19.842 19.000 0.107 0.000 1.307 155 A HN 0.873 nan 8.150 nan 0.000 0.406 156 D N 1.903 122.300 120.400 -0.006 0.000 2.739 156 D HA -0.177 4.463 4.640 -0.000 0.000 0.240 156 D C 1.169 177.473 176.300 0.007 0.000 1.114 156 D CA 2.466 56.470 54.000 0.007 0.000 0.695 156 D CB -1.300 39.516 40.800 0.026 0.000 1.078 156 D HN 2.212 nan 8.370 nan 0.000 0.434 157 G N -0.348 108.448 108.800 -0.008 0.000 2.196 157 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 157 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 157 G C 0.306 175.208 174.900 0.003 0.000 0.975 157 G CA 1.159 46.255 45.100 -0.006 0.000 0.648 157 G HN 0.500 nan 8.290 nan 0.000 0.538 158 K N -0.263 120.149 120.400 0.019 0.000 2.159 158 K HA 0.641 4.961 4.320 -0.000 0.000 0.266 158 K C -0.592 176.043 176.600 0.058 0.000 0.975 158 K CA -1.008 55.302 56.287 0.037 0.000 0.865 158 K CB 2.349 34.882 32.500 0.055 0.000 1.087 158 K HN 0.138 nan 8.250 nan 0.000 0.446 159 L N 1.637 122.895 121.223 0.059 0.000 2.264 159 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 159 L C -0.709 176.271 176.870 0.185 0.000 1.044 159 L CA 0.342 55.246 54.840 0.107 0.000 0.807 159 L CB 1.371 43.462 42.059 0.053 0.000 1.192 159 L HN 0.503 nan 8.230 nan 0.000 0.425 160 S N 3.561 119.426 115.700 0.274 0.000 2.681 160 S HA 0.749 5.219 4.470 -0.000 0.000 0.299 160 S C -1.194 173.612 174.600 0.343 0.000 1.113 160 S CA -0.572 57.794 58.200 0.277 0.000 1.013 160 S CB 1.586 64.930 63.200 0.239 0.000 1.076 160 S HN 0.854 nan 8.310 nan 0.000 0.534 161 C N 1.821 121.283 119.300 0.269 0.000 2.891 161 C HA 0.645 5.104 4.460 -0.000 0.000 0.342 161 C C -1.435 173.631 174.990 0.126 0.000 1.126 161 C CA -0.360 58.753 59.018 0.159 0.000 1.322 161 C CB 1.114 28.973 27.740 0.199 0.000 1.763 161 C HN 0.971 nan 8.230 nan 0.000 0.491 162 Q N 3.705 123.502 119.800 -0.004 0.000 2.340 162 Q HA 0.747 5.087 4.340 -0.000 0.000 0.268 162 Q C -1.690 174.287 176.000 -0.039 0.000 1.031 162 Q CA -0.636 55.126 55.803 -0.067 0.000 0.804 162 Q CB 1.906 30.592 28.738 -0.087 0.000 1.286 162 Q HN 0.803 nan 8.270 nan 0.000 0.448 163 L N 3.770 124.913 121.223 -0.133 0.000 2.334 163 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 163 L C -2.030 174.708 176.870 -0.220 0.000 1.014 163 L CA -0.523 54.222 54.840 -0.159 0.000 0.815 163 L CB 1.626 43.465 42.059 -0.367 0.000 1.268 163 L HN 0.708 nan 8.230 nan 0.000 0.428 164 Y N 3.467 123.676 120.300 -0.152 0.000 2.328 164 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 164 Y C -0.662 175.124 175.900 -0.190 0.000 0.966 164 Y CA -0.244 57.718 58.100 -0.230 0.000 1.136 164 Y CB 1.233 39.635 38.460 -0.096 0.000 1.170 164 Y HN 0.746 nan 8.280 nan 0.000 0.470 165 Q N 6.820 126.085 119.800 -0.892 0.000 2.381 165 Q HA 0.257 4.597 4.340 -0.000 0.000 0.263 165 Q C 0.926 176.567 176.000 -0.598 0.000 1.030 165 Q CA -0.659 54.860 55.803 -0.474 0.000 0.772 165 Q CB 0.831 29.422 28.738 -0.245 0.000 1.232 165 Q HN 0.979 nan 8.270 nan 0.000 0.476 166 R N 1.201 121.504 120.500 -0.328 0.000 2.170 166 R HA -0.036 4.304 4.340 -0.000 0.000 0.242 166 R C 0.399 176.670 176.300 -0.048 0.000 1.145 166 R CA 1.057 57.052 56.100 -0.175 0.000 0.984 166 R CB 0.121 30.370 30.300 -0.085 0.000 0.869 166 R HN 0.286 nan 8.270 nan 0.000 0.455 167 S N -1.114 114.598 115.700 0.020 0.000 2.546 167 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 167 S C -1.778 172.895 174.600 0.122 0.000 1.121 167 S CA -0.639 57.636 58.200 0.125 0.000 0.887 167 S CB 2.198 65.539 63.200 0.235 0.000 1.094 167 S HN 0.375 nan 8.310 nan 0.000 0.474 168 C N 4.113 123.383 119.300 -0.049 0.000 2.727 168 C HA 0.505 4.965 4.460 -0.000 0.000 0.369 168 C C -1.200 173.618 174.990 -0.288 0.000 1.067 168 C CA -0.652 58.359 59.018 -0.012 0.000 1.273 168 C CB 0.568 28.463 27.740 0.258 0.000 1.778 168 C HN 0.959 nan 8.230 nan 0.000 0.467 169 D N 4.460 124.918 120.400 0.096 0.000 2.383 169 D HA 0.125 4.764 4.640 -0.000 0.000 0.245 169 D C 1.273 177.717 176.300 0.241 0.000 1.263 169 D CA 0.260 54.451 54.000 0.319 0.000 0.936 169 D CB 1.219 42.351 40.800 0.553 0.000 1.053 169 D HN 0.509 nan 8.370 nan 0.000 0.507 170 V N 4.600 124.600 119.914 0.143 0.000 2.324 170 V HA -0.261 3.858 4.120 -0.000 0.000 0.250 170 V C 2.003 178.260 176.094 0.270 0.000 1.060 170 V CA 1.590 63.962 62.300 0.121 0.000 1.042 170 V CB -0.715 31.101 31.823 -0.012 0.000 0.650 170 V HN 0.556 nan 8.190 nan 0.000 0.450 171 F N -0.766 119.324 119.950 0.233 0.000 2.118 171 F HA -0.024 4.503 4.527 -0.000 0.000 0.293 171 F C 2.085 177.997 175.800 0.186 0.000 1.102 171 F CA 1.587 59.717 58.000 0.216 0.000 1.247 171 F CB -0.026 39.054 39.000 0.133 0.000 1.017 171 F HN -0.056 nan 8.300 nan 0.000 0.475 172 L N -0.734 120.711 121.223 0.371 0.000 2.084 172 L HA 0.030 4.370 4.340 -0.000 0.000 0.202 172 L C 2.520 179.505 176.870 0.191 0.000 1.074 172 L CA 1.567 56.559 54.840 0.252 0.000 0.757 172 L CB -1.276 41.017 42.059 0.390 0.000 0.918 172 L HN 0.341 nan 8.230 nan 0.000 0.444 173 G N -0.549 108.393 108.800 0.238 0.000 2.408 173 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.213 173 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.213 173 G C 1.457 176.470 174.900 0.187 0.000 1.177 173 G CA 0.297 45.523 45.100 0.210 0.000 0.802 173 G HN 0.192 nan 8.290 nan 0.000 0.533 174 L N 2.058 123.365 121.223 0.141 0.000 2.034 174 L HA -0.073 4.267 4.340 -0.000 0.000 0.217 174 L C 0.014 176.847 176.870 -0.061 0.000 1.077 174 L CA 2.304 57.161 54.840 0.030 0.000 0.769 174 L CB -1.223 40.830 42.059 -0.010 0.000 0.890 174 L HN 0.121 nan 8.230 nan 0.000 0.435 175 P HA -0.198 nan 4.420 nan 0.000 0.215 175 P C 1.701 178.919 177.300 -0.137 0.000 1.153 175 P CA 1.435 64.352 63.100 -0.304 0.000 0.853 175 P CB -0.233 31.241 31.700 -0.376 0.000 0.788 176 F N 0.893 120.766 119.950 -0.128 0.000 2.075 176 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 176 F C 1.777 177.541 175.800 -0.059 0.000 1.113 176 F CA 1.770 59.724 58.000 -0.076 0.000 1.218 176 F CB -1.233 37.759 39.000 -0.012 0.000 0.984 176 F HN -0.127 nan 8.300 nan 0.000 0.472 177 N N 0.361 119.267 118.700 0.343 0.000 2.104 177 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 177 N C 1.929 177.563 175.510 0.208 0.000 1.024 177 N CA 1.910 55.141 53.050 0.301 0.000 0.853 177 N CB -0.335 38.362 38.487 0.350 0.000 1.008 177 N HN 0.297 nan 8.380 nan 0.000 0.424 178 I N 0.644 121.248 120.570 0.056 0.000 2.361 178 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 178 I C 2.353 178.246 176.117 -0.373 0.000 1.133 178 I CA 0.746 61.996 61.300 -0.082 0.000 1.413 178 I CB -0.376 37.462 38.000 -0.271 0.000 1.073 178 I HN 0.212 nan 8.210 nan 0.000 0.424 179 A N -0.154 122.494 122.820 -0.287 0.000 1.854 179 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 179 A C 2.490 179.951 177.584 -0.204 0.000 1.192 179 A CA 1.865 53.748 52.037 -0.257 0.000 0.611 179 A CB -0.811 18.061 19.000 -0.214 0.000 0.832 179 A HN 0.329 nan 8.150 nan 0.000 0.442 180 S N -1.457 114.136 115.700 -0.178 0.000 2.359 180 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 180 S C 1.930 176.357 174.600 -0.288 0.000 1.038 180 S CA 1.970 60.063 58.200 -0.178 0.000 1.051 180 S CB -0.571 62.603 63.200 -0.044 0.000 0.944 180 S HN 0.589 nan 8.310 nan 0.000 0.433 181 Y N 1.476 121.597 120.300 -0.298 0.000 2.224 181 Y HA -0.022 4.527 4.550 -0.000 0.000 0.289 181 Y C 2.668 178.225 175.900 -0.572 0.000 1.146 181 Y CA 0.995 58.840 58.100 -0.424 0.000 1.182 181 Y CB -0.710 37.476 38.460 -0.458 0.000 0.983 181 Y HN 0.372 nan 8.280 nan 0.000 0.524 182 A N -0.385 122.014 122.820 -0.702 0.000 1.972 182 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 182 A C 2.156 179.639 177.584 -0.168 0.000 1.169 182 A CA 1.638 53.312 52.037 -0.606 0.000 0.635 182 A CB -0.988 17.456 19.000 -0.927 0.000 0.810 182 A HN 0.447 nan 8.150 nan 0.000 0.446 183 L N -0.894 120.272 121.223 -0.095 0.000 2.027 183 L HA -0.089 4.250 4.340 -0.000 0.000 0.206 183 L C 2.230 179.056 176.870 -0.072 0.000 1.074 183 L CA 1.915 56.761 54.840 0.010 0.000 0.745 183 L CB -0.581 41.364 42.059 -0.192 0.000 0.898 183 L HN 0.328 nan 8.230 nan 0.000 0.433 184 L N -1.074 120.075 121.223 -0.125 0.000 2.081 184 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 184 L C 2.364 179.248 176.870 0.024 0.000 1.080 184 L CA 1.722 56.520 54.840 -0.070 0.000 0.754 184 L CB -0.640 41.379 42.059 -0.068 0.000 0.893 184 L HN 0.149 nan 8.230 nan 0.000 0.433 185 V N -0.800 119.156 119.914 0.070 0.000 2.343 185 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 185 V C 2.526 178.618 176.094 -0.002 0.000 1.051 185 V CA 1.955 64.315 62.300 0.101 0.000 1.036 185 V CB -0.921 30.951 31.823 0.083 0.000 0.654 185 V HN 0.567 nan 8.190 nan 0.000 0.451 186 H N -0.920 118.156 119.070 0.010 0.000 2.389 186 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 186 H C 2.350 177.682 175.328 0.008 0.000 1.081 186 H CA 1.860 57.925 56.048 0.029 0.000 1.345 186 H CB 0.026 29.822 29.762 0.056 0.000 1.393 186 H HN 0.396 nan 8.280 nan 0.000 0.520 187 M N -0.525 119.095 119.600 0.034 0.000 2.098 187 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 187 M C 2.440 178.725 176.300 -0.025 0.000 1.072 187 M CA 1.195 56.442 55.300 -0.088 0.000 1.133 187 M CB -0.080 32.295 32.600 -0.374 0.000 1.344 187 M HN 0.114 nan 8.290 nan 0.000 0.414 188 M N 0.380 119.933 119.600 -0.080 0.000 2.080 188 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 188 M C 2.553 178.785 176.300 -0.114 0.000 1.068 188 M CA 1.971 57.180 55.300 -0.152 0.000 1.109 188 M CB -1.472 30.935 32.600 -0.320 0.000 1.342 188 M HN 0.379 nan 8.290 nan 0.000 0.405 189 A N -0.136 122.638 122.820 -0.076 0.000 1.892 189 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 189 A C 2.141 179.719 177.584 -0.010 0.000 1.188 189 A CA 2.238 54.243 52.037 -0.053 0.000 0.631 189 A CB -0.989 17.977 19.000 -0.057 0.000 0.822 189 A HN 0.652 nan 8.150 nan 0.000 0.447 190 Q N -1.220 118.606 119.800 0.043 0.000 2.084 190 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 190 Q C 1.869 177.901 176.000 0.054 0.000 0.978 190 Q CA 1.656 57.507 55.803 0.080 0.000 0.844 190 Q CB -0.159 28.683 28.738 0.174 0.000 0.898 190 Q HN 0.598 nan 8.270 nan 0.000 0.426 191 Q N -0.855 118.975 119.800 0.050 0.000 2.500 191 Q HA -0.057 4.283 4.340 -0.000 0.000 0.213 191 Q C 1.187 177.170 176.000 -0.029 0.000 0.974 191 Q CA 0.666 56.476 55.803 0.011 0.000 0.918 191 Q CB 0.153 28.888 28.738 -0.005 0.000 0.980 191 Q HN 0.439 nan 8.270 nan 0.000 0.505 192 C N 0.212 119.489 119.300 -0.038 0.000 3.243 192 C HA 0.151 4.611 4.460 -0.000 0.000 0.286 192 C C 0.314 175.284 174.990 -0.033 0.000 1.373 192 C CA -0.691 58.297 59.018 -0.051 0.000 1.749 192 C CB -0.067 27.622 27.740 -0.084 0.000 2.313 192 C HN 0.455 nan 8.230 nan 0.000 0.644 193 D N 0.809 121.200 120.400 -0.016 0.000 3.039 193 D HA -0.157 4.483 4.640 -0.000 0.000 0.222 193 D C 0.178 176.472 176.300 -0.009 0.000 1.179 193 D CA 0.902 54.898 54.000 -0.007 0.000 0.880 193 D CB -0.924 39.870 40.800 -0.010 0.000 1.115 193 D HN 0.479 nan 8.370 nan 0.000 0.416 194 L N -0.315 120.898 121.223 -0.017 0.000 2.488 194 L HA 0.417 4.756 4.340 -0.000 0.000 0.249 194 L C 0.940 177.805 176.870 -0.009 0.000 1.151 194 L CA -0.441 54.389 54.840 -0.017 0.000 0.806 194 L CB 0.712 42.752 42.059 -0.030 0.000 1.261 194 L HN -0.185 nan 8.230 nan 0.000 0.484 195 E N -0.562 119.635 120.200 -0.006 0.000 2.232 195 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 195 E C -1.153 175.434 176.600 -0.022 0.000 0.973 195 E CA -0.624 55.774 56.400 -0.003 0.000 0.849 195 E CB 1.886 31.593 29.700 0.012 0.000 1.198 195 E HN 0.283 nan 8.360 nan 0.000 0.407 196 V N 0.932 120.812 119.914 -0.056 0.000 2.583 196 V HA 0.778 4.898 4.120 -0.000 0.000 0.287 196 V C 0.512 176.603 176.094 -0.005 0.000 1.051 196 V CA 0.306 62.547 62.300 -0.098 0.000 1.010 196 V CB 0.839 32.475 31.823 -0.311 0.000 0.988 196 V HN 0.656 nan 8.190 nan 0.000 0.478 197 G N 3.332 112.159 108.800 0.045 0.000 3.392 197 G HA2 0.397 4.357 3.960 -0.000 0.000 0.188 197 G HA3 0.397 4.357 3.960 -0.000 0.000 0.188 197 G C -0.628 174.338 174.900 0.110 0.000 1.485 197 G CA -0.398 44.755 45.100 0.088 0.000 0.943 197 G HN 0.722 nan 8.290 nan 0.000 0.627 198 D N -0.424 120.055 120.400 0.133 0.000 2.217 198 D HA 0.446 5.086 4.640 -0.000 0.000 0.248 198 D C -1.369 175.074 176.300 0.238 0.000 1.008 198 D CA -0.222 53.868 54.000 0.150 0.000 0.914 198 D CB 2.262 43.106 40.800 0.074 0.000 1.182 198 D HN 0.064 nan 8.370 nan 0.000 0.451 199 F N 1.955 121.986 119.950 0.134 0.000 2.347 199 F HA 0.345 4.872 4.527 -0.000 0.000 0.366 199 F C -1.150 174.766 175.800 0.193 0.000 1.107 199 F CA -0.923 57.178 58.000 0.169 0.000 1.058 199 F CB 0.732 39.854 39.000 0.203 0.000 1.236 199 F HN -0.042 nan 8.300 nan 0.000 0.456 200 V N 7.049 126.774 119.914 -0.316 0.000 2.385 200 V HA 0.066 4.185 4.120 -0.000 0.000 0.269 200 V C -0.805 174.943 176.094 -0.576 0.000 1.043 200 V CA -0.472 61.598 62.300 -0.383 0.000 0.906 200 V CB 0.651 32.346 31.823 -0.213 0.000 0.995 200 V HN 0.825 nan 8.190 nan 0.000 0.467 201 W N 5.049 125.950 121.300 -0.666 0.000 2.349 201 W HA 0.587 5.247 4.660 -0.000 0.000 0.309 201 W C -0.049 176.324 176.519 -0.244 0.000 1.083 201 W CA -0.133 56.920 57.345 -0.486 0.000 1.224 201 W CB 1.452 30.750 29.460 -0.271 0.000 1.256 201 W HN 0.504 nan 8.180 nan 0.000 0.461 202 T N 4.942 118.984 114.554 -0.852 0.000 2.812 202 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 202 T C -0.171 173.649 174.700 -1.466 0.000 0.990 202 T CA -0.501 61.140 62.100 -0.765 0.000 0.960 202 T CB 1.349 70.012 68.868 -0.341 0.000 0.948 202 T HN 0.575 nan 8.240 nan 0.000 0.438 203 G N 0.829 108.911 108.800 -1.197 0.000 2.524 203 G HA2 0.621 4.581 3.960 -0.000 0.000 0.310 203 G HA3 0.621 4.581 3.960 -0.000 0.000 0.310 203 G C 0.477 175.034 174.900 -0.571 0.000 1.279 203 G CA -0.529 43.936 45.100 -1.057 0.000 0.974 203 G HN 0.794 nan 8.290 nan 0.000 0.484 204 G N -0.254 108.246 108.800 -0.500 0.000 2.542 204 G HA2 0.133 4.093 3.960 -0.000 0.000 0.211 204 G HA3 0.133 4.093 3.960 -0.000 0.000 0.211 204 G C 0.057 175.020 174.900 0.104 0.000 1.702 204 G CA 0.200 45.162 45.100 -0.229 0.000 0.935 204 G HN 0.561 nan 8.290 nan 0.000 0.509 205 D N 1.696 122.256 120.400 0.266 0.000 2.470 205 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 205 D C -0.348 176.027 176.300 0.125 0.000 1.196 205 D CA 0.009 54.191 54.000 0.302 0.000 0.979 205 D CB -0.217 40.761 40.800 0.295 0.000 1.059 205 D HN -0.036 nan 8.370 nan 0.000 0.515 206 T N 5.357 119.954 114.554 0.072 0.000 2.727 206 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 206 T C 0.186 174.836 174.700 -0.083 0.000 0.942 206 T CA -0.519 61.544 62.100 -0.062 0.000 0.997 206 T CB 0.326 69.215 68.868 0.034 0.000 0.917 206 T HN 0.389 nan 8.240 nan 0.000 0.487 207 H N 1.711 120.782 119.070 0.002 0.000 2.834 207 H HA 0.707 5.263 4.556 -0.000 0.000 0.369 207 H C -1.540 173.737 175.328 -0.085 0.000 1.174 207 H CA -1.498 54.497 56.048 -0.089 0.000 1.165 207 H CB 1.483 31.117 29.762 -0.214 0.000 1.820 207 H HN 0.262 nan 8.280 nan 0.000 0.558 208 L N 2.612 123.870 121.223 0.058 0.000 2.377 208 L HA 0.237 4.577 4.340 -0.000 0.000 0.270 208 L C -1.176 175.699 176.870 0.009 0.000 0.991 208 L CA -0.649 54.244 54.840 0.087 0.000 0.851 208 L CB 0.213 42.303 42.059 0.051 0.000 1.218 208 L HN 0.531 nan 8.230 nan 0.000 0.420 209 Y N 1.907 122.227 120.300 0.035 0.000 2.712 209 Y HA -0.088 4.461 4.550 -0.000 0.000 0.333 209 Y C 2.018 177.831 175.900 -0.145 0.000 1.225 209 Y CA 1.202 59.209 58.100 -0.155 0.000 1.499 209 Y CB 0.726 38.919 38.460 -0.444 0.000 1.288 209 Y HN 0.820 nan 8.280 nan 0.000 0.575 210 S N 1.244 116.979 115.700 0.058 0.000 2.380 210 S HA -0.304 4.166 4.470 -0.000 0.000 0.229 210 S C 1.253 175.871 174.600 0.029 0.000 1.043 210 S CA 1.645 59.865 58.200 0.033 0.000 1.038 210 S CB -0.536 62.684 63.200 0.033 0.000 0.872 210 S HN 0.859 nan 8.310 nan 0.000 0.456 211 N N 0.899 119.603 118.700 0.006 0.000 2.416 211 N HA -0.027 4.713 4.740 -0.000 0.000 0.215 211 N C 0.381 175.972 175.510 0.135 0.000 1.208 211 N CA 0.304 53.373 53.050 0.032 0.000 0.834 211 N CB -0.801 37.695 38.487 0.015 0.000 1.072 211 N HN 0.745 nan 8.380 nan 0.000 0.472 212 H N -1.187 117.851 119.070 -0.053 0.000 3.233 212 H HA 0.254 4.810 4.556 -0.000 0.000 0.263 212 H C 1.173 176.361 175.328 -0.233 0.000 1.168 212 H CA -0.554 55.367 56.048 -0.212 0.000 1.159 212 H CB 0.643 30.302 29.762 -0.171 0.000 1.593 212 H HN 0.008 nan 8.280 nan 0.000 0.580 213 M N 0.911 120.505 119.600 -0.009 0.000 2.106 213 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 213 M C 1.306 177.566 176.300 -0.067 0.000 1.068 213 M CA 1.391 56.642 55.300 -0.082 0.000 1.100 213 M CB -0.620 31.987 32.600 0.012 0.000 1.351 213 M HN 0.288 nan 8.290 nan 0.000 0.404 214 D N 0.298 120.709 120.400 0.018 0.000 2.097 214 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 214 D C 2.189 178.491 176.300 0.004 0.000 0.989 214 D CA 1.233 55.274 54.000 0.069 0.000 0.827 214 D CB -0.368 40.455 40.800 0.038 0.000 0.966 214 D HN 0.492 nan 8.370 nan 0.000 0.456 215 Q N 0.477 120.194 119.800 -0.138 0.000 2.170 215 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 215 Q C 2.012 177.974 176.000 -0.064 0.000 0.976 215 Q CA 1.094 56.793 55.803 -0.174 0.000 0.858 215 Q CB -1.217 27.178 28.738 -0.572 0.000 0.907 215 Q HN 0.186 nan 8.270 nan 0.000 0.433 216 T N 1.573 116.035 114.554 -0.153 0.000 2.708 216 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 216 T C 1.671 176.345 174.700 -0.044 0.000 1.037 216 T CA 1.560 63.627 62.100 -0.055 0.000 1.146 216 T CB -0.322 68.441 68.868 -0.176 0.000 0.865 216 T HN 0.416 nan 8.240 nan 0.000 0.435 217 H N 0.604 119.687 119.070 0.022 0.000 2.352 217 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 217 H C 2.312 177.654 175.328 0.023 0.000 1.097 217 H CA 1.200 57.258 56.048 0.018 0.000 1.311 217 H CB -0.759 29.009 29.762 0.009 0.000 1.377 217 H HN 0.179 nan 8.280 nan 0.000 0.504 218 L N 1.280 122.594 121.223 0.153 0.000 1.955 218 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 218 L C 2.577 179.493 176.870 0.077 0.000 1.072 218 L CA 2.099 56.999 54.840 0.100 0.000 0.755 218 L CB -1.101 41.012 42.059 0.090 0.000 0.888 218 L HN 0.197 nan 8.230 nan 0.000 0.432 219 Q N -0.894 118.970 119.800 0.107 0.000 2.248 219 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 219 Q C 2.206 178.229 176.000 0.038 0.000 0.984 219 Q CA 1.772 57.626 55.803 0.085 0.000 0.875 219 Q CB -0.263 28.592 28.738 0.195 0.000 0.910 219 Q HN 0.652 nan 8.270 nan 0.000 0.433 220 L N 0.298 121.554 121.223 0.055 0.000 2.465 220 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 220 L C 2.040 178.925 176.870 0.025 0.000 1.145 220 L CA 1.020 55.882 54.840 0.036 0.000 0.834 220 L CB -0.074 42.015 42.059 0.051 0.000 0.944 220 L HN 0.326 nan 8.230 nan 0.000 0.451 221 S N -1.713 113.998 115.700 0.018 0.000 2.535 221 S HA 0.124 4.593 4.470 -0.000 0.000 0.214 221 S C 0.893 175.473 174.600 -0.033 0.000 0.980 221 S CA -0.498 57.706 58.200 0.007 0.000 0.907 221 S CB 0.086 63.300 63.200 0.023 0.000 0.790 221 S HN 0.273 nan 8.310 nan 0.000 0.510 222 R N 1.213 121.646 120.500 -0.112 0.000 2.528 222 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 222 R C -0.871 175.329 176.300 -0.167 0.000 1.056 222 R CA -0.568 55.364 56.100 -0.280 0.000 1.117 222 R CB 0.385 30.215 30.300 -0.782 0.000 1.085 222 R HN 0.098 nan 8.270 nan 0.000 0.530 223 E N 3.112 123.269 120.200 -0.072 0.000 2.174 223 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 223 E C -2.180 174.484 176.600 0.105 0.000 0.992 223 E CA -2.200 54.232 56.400 0.054 0.000 0.803 223 E CB 0.887 30.651 29.700 0.106 0.000 1.090 223 E HN 0.276 nan 8.360 nan 0.000 0.396 224 P HA 0.059 nan 4.420 nan 0.000 0.269 224 P C -0.554 176.820 177.300 0.124 0.000 1.215 224 P CA 0.027 63.195 63.100 0.113 0.000 0.780 224 P CB 0.888 32.651 31.700 0.104 0.000 0.898 225 R N 1.777 122.351 120.500 0.124 0.000 2.832 225 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 225 R C -2.322 174.029 176.300 0.085 0.000 0.996 225 R CA -2.261 53.892 56.100 0.088 0.000 0.977 225 R CB 0.063 30.392 30.300 0.049 0.000 1.168 225 R HN 0.330 nan 8.270 nan 0.000 0.482 226 P HA -0.140 nan 4.420 nan 0.000 0.260 226 P C -0.370 176.992 177.300 0.102 0.000 1.147 226 P CA 0.689 63.834 63.100 0.075 0.000 0.758 226 P CB 0.288 32.022 31.700 0.056 0.000 0.744 227 L N 6.206 127.493 121.223 0.107 0.000 2.490 227 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 227 L C -1.149 175.800 176.870 0.132 0.000 1.201 227 L CA -1.454 53.461 54.840 0.126 0.000 0.869 227 L CB -0.093 42.031 42.059 0.108 0.000 1.123 227 L HN 0.342 nan 8.230 nan 0.000 0.484 228 P HA 0.134 nan 4.420 nan 0.000 0.288 228 P C -1.062 176.285 177.300 0.079 0.000 1.291 228 P CA -0.360 62.811 63.100 0.119 0.000 0.766 228 P CB 0.772 32.526 31.700 0.090 0.000 1.242 229 K N -0.893 119.513 120.400 0.010 0.000 2.422 229 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 229 K C -0.995 175.518 176.600 -0.144 0.000 0.933 229 K CA -0.776 55.504 56.287 -0.012 0.000 0.798 229 K CB 1.092 33.596 32.500 0.006 0.000 1.238 229 K HN 0.257 nan 8.250 nan 0.000 0.428 230 L N 4.178 125.280 121.223 -0.201 0.000 2.265 230 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 230 L C -1.281 175.471 176.870 -0.197 0.000 1.033 230 L CA -0.403 54.214 54.840 -0.372 0.000 0.814 230 L CB 0.465 42.126 42.059 -0.663 0.000 1.203 230 L HN 0.544 nan 8.230 nan 0.000 0.423 231 I N 5.985 126.473 120.570 -0.137 0.000 2.377 231 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 231 I C -0.340 175.765 176.117 -0.019 0.000 0.987 231 I CA -0.040 61.226 61.300 -0.055 0.000 1.185 231 I CB 1.649 39.619 38.000 -0.050 0.000 1.341 231 I HN 0.449 nan 8.210 nan 0.000 0.455 232 I N 7.398 127.983 120.570 0.024 0.000 2.428 232 I HA 0.251 4.421 4.170 -0.000 0.000 0.279 232 I C 1.063 177.166 176.117 -0.023 0.000 1.040 232 I CA -0.580 60.744 61.300 0.039 0.000 1.171 232 I CB 0.809 38.911 38.000 0.170 0.000 1.312 232 I HN 0.621 nan 8.210 nan 0.000 0.470 233 K N 4.602 124.955 120.400 -0.079 0.000 2.015 233 K HA -0.215 4.105 4.320 -0.000 0.000 0.220 233 K C 0.905 177.460 176.600 -0.074 0.000 1.055 233 K CA 1.860 58.100 56.287 -0.079 0.000 0.951 233 K CB -0.107 32.332 32.500 -0.103 0.000 0.725 233 K HN 0.605 nan 8.250 nan 0.000 0.449 234 R N 0.506 120.940 120.500 -0.110 0.000 2.944 234 R HA 0.360 4.700 4.340 -0.000 0.000 0.233 234 R C -0.806 175.420 176.300 -0.122 0.000 1.346 234 R CA -0.992 55.042 56.100 -0.109 0.000 1.082 234 R CB 0.766 30.986 30.300 -0.132 0.000 1.434 234 R HN -0.192 nan 8.270 nan 0.000 0.510 235 K N 1.314 121.635 120.400 -0.131 0.000 2.527 235 K HA 0.368 4.688 4.320 -0.000 0.000 0.240 235 K C -2.417 174.047 176.600 -0.228 0.000 0.989 235 K CA -2.003 54.197 56.287 -0.145 0.000 0.985 235 K CB 1.308 33.769 32.500 -0.064 0.000 1.221 235 K HN 0.442 nan 8.250 nan 0.000 0.458 236 P HA -0.087 nan 4.420 nan 0.000 0.269 236 P C -0.144 177.015 177.300 -0.235 0.000 1.211 236 P CA 0.076 62.925 63.100 -0.419 0.000 0.781 236 P CB 0.553 31.757 31.700 -0.826 0.000 0.877 237 E N -0.114 120.001 120.200 -0.142 0.000 2.502 237 E HA 0.097 4.446 4.350 -0.000 0.000 0.194 237 E C 0.010 176.585 176.600 -0.043 0.000 1.062 237 E CA -0.223 56.134 56.400 -0.071 0.000 0.867 237 E CB 0.016 29.693 29.700 -0.039 0.000 0.888 237 E HN 0.287 nan 8.360 nan 0.000 0.510 238 S N -0.701 114.962 115.700 -0.061 0.000 2.586 238 S HA 0.122 4.592 4.470 -0.000 0.000 0.277 238 S C 0.073 174.672 174.600 -0.002 0.000 1.131 238 S CA -0.821 57.367 58.200 -0.020 0.000 0.848 238 S CB 0.818 64.060 63.200 0.069 0.000 1.091 238 S HN 0.075 nan 8.310 nan 0.000 0.453 239 I N 1.684 122.191 120.570 -0.106 0.000 2.657 239 I HA 0.139 4.309 4.170 -0.000 0.000 0.261 239 I C 0.704 176.810 176.117 -0.020 0.000 1.212 239 I CA 1.393 62.661 61.300 -0.053 0.000 1.453 239 I CB -0.464 37.293 38.000 -0.404 0.000 1.092 239 I HN 0.665 nan 8.210 nan 0.000 0.452 240 F N -0.535 119.554 119.950 0.232 0.000 2.727 240 F HA 0.186 4.712 4.527 -0.000 0.000 0.302 240 F C 1.427 177.331 175.800 0.173 0.000 1.097 240 F CA -0.078 58.041 58.000 0.198 0.000 1.330 240 F CB -0.371 38.708 39.000 0.132 0.000 1.084 240 F HN 0.043 nan 8.300 nan 0.000 0.578 241 D N -0.992 119.562 120.400 0.257 0.000 2.427 241 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 241 D C -0.014 176.303 176.300 0.028 0.000 1.157 241 D CA 0.143 54.211 54.000 0.113 0.000 0.828 241 D CB -0.162 40.645 40.800 0.012 0.000 0.974 241 D HN 0.134 nan 8.370 nan 0.000 0.498 242 Y N 0.772 121.127 120.300 0.092 0.000 2.299 242 Y HA 0.329 4.879 4.550 -0.000 0.000 0.335 242 Y C 1.079 177.007 175.900 0.048 0.000 1.287 242 Y CA -0.036 58.086 58.100 0.037 0.000 1.424 242 Y CB 0.844 39.385 38.460 0.136 0.000 1.326 242 Y HN -0.335 nan 8.280 nan 0.000 0.567 243 R N 0.487 121.047 120.500 0.100 0.000 2.744 243 R HA 0.238 4.578 4.340 -0.000 0.000 0.279 243 R C 0.256 176.600 176.300 0.073 0.000 0.977 243 R CA -0.685 55.480 56.100 0.109 0.000 0.906 243 R CB 0.818 31.139 30.300 0.036 0.000 1.197 243 R HN 0.670 nan 8.270 nan 0.000 0.463 244 F N 1.913 121.910 119.950 0.078 0.000 2.184 244 F HA -0.245 4.281 4.527 -0.000 0.000 0.301 244 F C 1.076 176.863 175.800 -0.021 0.000 1.076 244 F CA 2.075 60.094 58.000 0.031 0.000 1.295 244 F CB 0.418 39.394 39.000 -0.041 0.000 1.026 244 F HN 0.674 nan 8.300 nan 0.000 0.494 245 E N -0.298 119.886 120.200 -0.026 0.000 2.285 245 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 245 E C 1.569 177.996 176.600 -0.289 0.000 0.997 245 E CA 0.994 57.319 56.400 -0.125 0.000 0.845 245 E CB -0.443 29.263 29.700 0.009 0.000 0.782 245 E HN 0.394 nan 8.360 nan 0.000 0.491 246 D N 0.066 120.193 120.400 -0.456 0.000 2.384 246 D HA -0.087 4.553 4.640 -0.000 0.000 0.222 246 D C -0.331 175.540 176.300 -0.716 0.000 0.976 246 D CA 0.811 54.452 54.000 -0.599 0.000 0.915 246 D CB -0.026 40.358 40.800 -0.694 0.000 0.896 246 D HN 0.129 nan 8.370 nan 0.000 0.523 247 F N 0.545 120.368 119.950 -0.213 0.000 2.492 247 F HA 0.439 4.966 4.527 -0.000 0.000 0.327 247 F C 0.672 176.285 175.800 -0.312 0.000 1.079 247 F CA -0.868 56.963 58.000 -0.281 0.000 0.967 247 F CB 1.571 40.342 39.000 -0.381 0.000 1.169 247 F HN -0.380 nan 8.300 nan 0.000 0.472 248 E N 1.983 122.127 120.200 -0.094 0.000 2.335 248 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 248 E C -1.597 174.874 176.600 -0.215 0.000 0.918 248 E CA -0.682 55.628 56.400 -0.149 0.000 0.765 248 E CB 3.497 33.136 29.700 -0.102 0.000 1.218 248 E HN 0.394 nan 8.360 nan 0.000 0.425 249 I N 2.425 122.860 120.570 -0.224 0.000 2.392 249 I HA 0.184 4.353 4.170 -0.000 0.000 0.295 249 I C -0.221 175.830 176.117 -0.110 0.000 0.985 249 I CA -0.177 60.966 61.300 -0.262 0.000 1.221 249 I CB 0.886 38.683 38.000 -0.338 0.000 1.366 249 I HN 0.283 nan 8.210 nan 0.000 0.467 250 E N 4.057 124.212 120.200 -0.076 0.000 2.320 250 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 250 E C 0.371 176.995 176.600 0.040 0.000 0.923 250 E CA -0.281 56.113 56.400 -0.010 0.000 0.796 250 E CB 1.441 31.129 29.700 -0.019 0.000 1.262 250 E HN 0.740 nan 8.360 nan 0.000 0.428 251 G N 1.408 110.236 108.800 0.047 0.000 2.361 251 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.294 251 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.294 251 G C -0.310 174.659 174.900 0.114 0.000 1.004 251 G CA 0.959 46.094 45.100 0.058 0.000 0.870 251 G HN 0.372 nan 8.290 nan 0.000 0.510 252 Y N 1.006 121.289 120.300 -0.029 0.000 2.454 252 Y HA 0.542 5.092 4.550 -0.000 0.000 0.345 252 Y C -0.259 175.625 175.900 -0.028 0.000 0.970 252 Y CA -1.941 56.143 58.100 -0.027 0.000 1.204 252 Y CB 1.287 39.723 38.460 -0.039 0.000 1.122 252 Y HN 0.095 nan 8.280 nan 0.000 0.514 253 D N 9.288 129.479 120.400 -0.348 0.000 2.441 253 D HA 0.287 4.926 4.640 -0.000 0.000 0.287 253 D C -3.016 173.022 176.300 -0.438 0.000 1.198 253 D CA -2.068 51.710 54.000 -0.369 0.000 0.894 253 D CB 1.157 41.850 40.800 -0.178 0.000 1.070 253 D HN 0.286 nan 8.370 nan 0.000 0.499 254 P HA 0.199 nan 4.420 nan 0.000 0.279 254 P C 0.134 177.304 177.300 -0.217 0.000 1.276 254 P CA -0.411 62.452 63.100 -0.395 0.000 0.801 254 P CB 1.490 32.884 31.700 -0.511 0.000 1.127 255 H N -0.480 118.524 119.070 -0.110 0.000 2.581 255 H HA 0.221 4.777 4.556 -0.000 0.000 0.369 255 H C -1.777 173.521 175.328 -0.050 0.000 1.351 255 H CA -1.016 54.998 56.048 -0.056 0.000 1.434 255 H CB -0.261 29.495 29.762 -0.010 0.000 1.558 255 H HN 0.263 nan 8.280 nan 0.000 0.608 256 P HA -0.004 nan 4.420 nan 0.000 0.268 256 P C 0.118 177.463 177.300 0.074 0.000 1.205 256 P CA 0.019 63.148 63.100 0.049 0.000 0.771 256 P CB 0.359 32.088 31.700 0.047 0.000 0.858 257 G N 2.393 111.225 108.800 0.054 0.000 2.664 257 G HA2 0.354 4.313 3.960 -0.000 0.000 0.242 257 G HA3 0.354 4.313 3.960 -0.000 0.000 0.242 257 G C -0.575 174.382 174.900 0.096 0.000 1.225 257 G CA -0.381 44.760 45.100 0.068 0.000 0.849 257 G HN 0.436 nan 8.290 nan 0.000 0.581 258 I N 0.881 121.534 120.570 0.137 0.000 2.447 258 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 258 I C 0.055 176.307 176.117 0.226 0.000 1.023 258 I CA -0.971 60.448 61.300 0.199 0.000 1.083 258 I CB 2.058 40.255 38.000 0.327 0.000 1.245 258 I HN 0.230 nan 8.210 nan 0.000 0.434 259 K N 4.327 124.812 120.400 0.141 0.000 2.319 259 K HA 0.686 5.006 4.320 -0.000 0.000 0.265 259 K C -0.306 176.358 176.600 0.107 0.000 1.000 259 K CA -0.198 56.160 56.287 0.118 0.000 0.943 259 K CB 1.453 33.994 32.500 0.070 0.000 0.950 259 K HN 0.795 nan 8.250 nan 0.000 0.485 260 A N 3.198 126.081 122.820 0.105 0.000 2.530 260 A HA 0.348 4.667 4.320 -0.000 0.000 0.297 260 A C -2.671 174.979 177.584 0.110 0.000 1.059 260 A CA -1.205 50.846 52.037 0.023 0.000 0.782 260 A CB 0.926 19.849 19.000 -0.129 0.000 1.301 260 A HN 0.501 nan 8.150 nan 0.000 0.394 261 P HA 0.449 nan 4.420 nan 0.000 0.275 261 P C 0.085 177.492 177.300 0.178 0.000 1.228 261 P CA -0.044 63.134 63.100 0.131 0.000 0.786 261 P CB 0.950 32.700 31.700 0.083 0.000 0.927 262 V N 1.138 121.106 119.914 0.090 0.000 3.336 262 V HA 0.497 4.616 4.120 -0.000 0.000 0.304 262 V C 0.759 176.816 176.094 -0.062 0.000 1.073 262 V CA -0.351 61.982 62.300 0.055 0.000 1.074 262 V CB 0.709 32.566 31.823 0.057 0.000 1.161 262 V HN 0.813 nan 8.190 nan 0.000 0.460 263 A N 1.862 124.618 122.820 -0.107 0.000 2.483 263 A HA 0.676 4.996 4.320 -0.000 0.000 0.308 263 A C -0.421 177.198 177.584 0.059 0.000 1.291 263 A CA -0.461 51.477 52.037 -0.165 0.000 0.774 263 A CB 0.026 18.692 19.000 -0.556 0.000 1.134 263 A HN 0.637 nan 8.150 nan 0.000 0.471 264 I N 0.000 120.612 120.570 0.069 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.397 61.300 0.162 0.000 1.566 264 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494