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 1f4d_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ACAPSHAFFQ 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 0.000 176.653 176.600 0.088 0.000 0.988 2 K CA 0.000 56.345 56.287 0.096 0.000 0.838 2 K CB 0.000 32.537 32.500 0.062 0.000 1.064 3 Q N 0.245 120.099 119.800 0.089 0.000 2.084 3 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 3 Q C 1.705 177.773 176.000 0.113 0.000 0.978 3 Q CA 2.236 58.061 55.803 0.036 0.000 0.844 3 Q CB -0.385 28.256 28.738 -0.162 0.000 0.898 3 Q HN 0.434 nan 8.270 nan 0.000 0.426 4 Y N 0.588 120.937 120.300 0.080 0.000 2.133 4 Y HA -0.147 4.404 4.550 0.001 0.000 0.287 4 Y C 1.613 177.505 175.900 -0.014 0.000 1.134 4 Y CA 1.391 59.508 58.100 0.029 0.000 1.133 4 Y CB -0.127 38.354 38.460 0.035 0.000 0.987 4 Y HN 0.028 nan 8.280 nan 0.000 0.502 5 L N -0.112 121.092 121.223 -0.033 0.000 2.201 5 L HA -0.166 4.175 4.340 0.002 0.000 0.212 5 L C 2.260 179.059 176.870 -0.117 0.000 1.105 5 L CA 1.427 56.193 54.840 -0.123 0.000 0.775 5 L CB -0.503 41.553 42.059 -0.005 0.000 0.913 5 L HN 0.282 nan 8.230 nan 0.000 0.440 6 E N 0.110 120.277 120.200 -0.055 0.000 2.077 6 E HA -0.253 4.098 4.350 0.002 0.000 0.193 6 E C 2.066 178.619 176.600 -0.078 0.000 0.989 6 E CA 1.060 57.438 56.400 -0.035 0.000 0.800 6 E CB -0.085 29.622 29.700 0.011 0.000 0.746 6 E HN 0.249 nan 8.360 nan 0.000 0.452 7 L N 0.578 121.716 121.223 -0.142 0.000 2.017 7 L HA -0.163 4.178 4.340 0.002 0.000 0.208 7 L C 2.078 178.766 176.870 -0.303 0.000 1.073 7 L CA 1.715 56.374 54.840 -0.302 0.000 0.745 7 L CB -0.323 41.488 42.059 -0.413 0.000 0.894 7 L HN 0.145 nan 8.230 nan 0.000 0.432 8 M N -1.051 118.332 119.600 -0.363 0.000 2.082 8 M HA -0.273 4.208 4.480 0.002 0.000 0.258 8 M C 2.345 178.535 176.300 -0.185 0.000 1.069 8 M CA 2.119 57.240 55.300 -0.298 0.000 1.102 8 M CB -0.502 31.904 32.600 -0.322 0.000 1.336 8 M HN 0.322 nan 8.290 nan 0.000 0.404 9 Q N 0.726 120.441 119.800 -0.141 0.000 2.226 9 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 9 Q C 1.833 177.802 176.000 -0.052 0.000 0.975 9 Q CA 1.618 57.376 55.803 -0.075 0.000 0.866 9 Q CB -0.132 28.581 28.738 -0.043 0.000 0.915 9 Q HN 0.389 nan 8.270 nan 0.000 0.440 10 K N -0.987 119.372 120.400 -0.069 0.000 2.031 10 K HA -0.073 4.248 4.320 0.002 0.000 0.205 10 K C 1.825 178.400 176.600 -0.043 0.000 1.049 10 K CA 1.301 57.565 56.287 -0.038 0.000 0.939 10 K CB -0.037 32.452 32.500 -0.017 0.000 0.717 10 K HN 0.130 nan 8.250 nan 0.000 0.438 11 V N 2.241 122.105 119.914 -0.083 0.000 2.282 11 V HA -0.287 3.834 4.120 0.002 0.000 0.249 11 V C 2.384 178.464 176.094 -0.024 0.000 1.057 11 V CA 1.746 64.016 62.300 -0.050 0.000 1.032 11 V CB -0.447 31.333 31.823 -0.071 0.000 0.645 11 V HN 0.317 nan 8.190 nan 0.000 0.447 12 L N -0.120 121.082 121.223 -0.036 0.000 2.083 12 L HA -0.180 4.161 4.340 0.002 0.000 0.209 12 L C 2.182 179.064 176.870 0.021 0.000 1.083 12 L CA 1.537 56.377 54.840 -0.000 0.000 0.752 12 L CB -0.634 41.426 42.059 0.003 0.000 0.899 12 L HN 0.366 nan 8.230 nan 0.000 0.433 13 D N -0.802 119.606 120.400 0.013 0.000 2.240 13 D HA -0.071 4.570 4.640 0.002 0.000 0.206 13 D C 1.804 178.115 176.300 0.019 0.000 0.963 13 D CA 0.795 54.807 54.000 0.020 0.000 0.863 13 D CB 0.153 40.963 40.800 0.017 0.000 0.973 13 D HN 0.398 nan 8.370 nan 0.000 0.501 14 E N 0.461 120.672 120.200 0.018 0.000 2.511 14 E HA 0.190 4.541 4.350 0.002 0.000 0.209 14 E C 1.227 177.843 176.600 0.028 0.000 0.986 14 E CA -0.105 56.309 56.400 0.025 0.000 0.974 14 E CB 0.726 30.445 29.700 0.032 0.000 1.030 14 E HN 0.011 nan 8.360 nan 0.000 0.490 15 G N 1.332 110.146 108.800 0.024 0.000 2.594 15 G HA2 0.193 4.154 3.960 0.002 0.000 0.243 15 G HA3 0.193 4.154 3.960 0.002 0.000 0.243 15 G C -0.224 174.693 174.900 0.027 0.000 1.229 15 G CA -0.010 45.108 45.100 0.030 0.000 0.843 15 G HN -0.112 nan 8.290 nan 0.000 0.578 16 T N 1.064 115.635 114.554 0.029 0.000 2.767 16 T HA 0.256 4.607 4.350 0.002 0.000 0.284 16 T C 0.277 174.984 174.700 0.011 0.000 0.973 16 T CA -0.212 61.900 62.100 0.019 0.000 0.996 16 T CB 1.351 70.229 68.868 0.017 0.000 0.927 16 T HN 0.557 nan 8.240 nan 0.000 0.456 17 Q N 3.687 123.492 119.800 0.008 0.000 2.281 17 Q HA 0.266 4.607 4.340 0.002 0.000 0.267 17 Q C -0.150 175.849 176.000 -0.003 0.000 1.053 17 Q CA 0.254 56.060 55.803 0.004 0.000 0.905 17 Q CB 0.375 29.117 28.738 0.008 0.000 1.195 17 Q HN 0.689 nan 8.270 nan 0.000 0.398 18 K N 3.436 123.829 120.400 -0.011 0.000 1.998 18 K HA 0.440 4.761 4.320 0.002 0.000 0.250 18 K C -1.036 175.554 176.600 -0.017 0.000 0.935 18 K CA -0.745 55.532 56.287 -0.017 0.000 0.795 18 K CB 1.262 33.748 32.500 -0.025 0.000 1.581 18 K HN 0.545 nan 8.250 nan 0.000 0.493 19 N N 0.279 118.968 118.700 -0.018 0.000 2.577 19 N HA 0.209 4.949 4.740 0.002 0.000 0.285 19 N C -1.415 174.089 175.510 -0.008 0.000 1.309 19 N CA -0.435 52.614 53.050 -0.002 0.000 0.798 19 N CB 1.374 39.868 38.487 0.011 0.000 1.463 19 N HN 0.719 nan 8.380 nan 0.000 0.518 20 D N -1.055 119.367 120.400 0.036 0.000 2.589 20 D HA 0.195 4.836 4.640 0.002 0.000 0.268 20 D C 0.941 177.275 176.300 0.057 0.000 1.182 20 D CA -0.298 53.730 54.000 0.048 0.000 1.087 20 D CB 1.230 42.134 40.800 0.174 0.000 1.186 20 D HN 0.592 nan 8.370 nan 0.000 0.620 21 R N -0.893 119.655 120.500 0.080 0.000 2.081 21 R HA -0.065 4.276 4.340 0.002 0.000 0.235 21 R C 1.668 178.013 176.300 0.076 0.000 1.131 21 R CA 1.675 57.822 56.100 0.079 0.000 0.960 21 R CB -1.210 29.152 30.300 0.103 0.000 0.856 21 R HN 0.354 nan 8.270 nan 0.000 0.436 22 T N -0.730 113.877 114.554 0.087 0.000 3.055 22 T HA 0.165 4.516 4.350 0.002 0.000 0.265 22 T C 1.351 176.082 174.700 0.051 0.000 1.111 22 T CA 0.937 63.077 62.100 0.066 0.000 1.118 22 T CB 0.257 69.162 68.868 0.062 0.000 0.909 22 T HN 0.696 nan 8.240 nan 0.000 0.501 23 G N 1.030 109.865 108.800 0.057 0.000 2.176 23 G HA2 -0.333 3.628 3.960 0.002 0.000 0.232 23 G HA3 -0.333 3.628 3.960 0.002 0.000 0.232 23 G C 1.056 175.986 174.900 0.050 0.000 0.986 23 G CA 0.573 45.699 45.100 0.044 0.000 0.643 23 G HN 0.443 nan 8.290 nan 0.000 0.522 24 T N 0.122 114.717 114.554 0.068 0.000 2.602 24 T HA 0.163 4.514 4.350 0.002 0.000 0.264 24 T C 1.918 176.670 174.700 0.085 0.000 1.085 24 T CA 2.724 64.869 62.100 0.075 0.000 1.164 24 T CB -0.507 68.433 68.868 0.119 0.000 0.860 24 T HN 2.440 nan 8.240 nan 0.000 0.442 25 G N 0.879 109.742 108.800 0.104 0.000 3.326 25 G HA2 0.326 4.287 3.960 0.002 0.000 0.681 25 G HA3 0.326 4.287 3.960 0.002 0.000 0.681 25 G C -0.385 174.549 174.900 0.056 0.000 1.255 25 G CA -0.482 44.652 45.100 0.058 0.000 0.976 25 G HN 0.836 nan 8.290 nan 0.000 0.563 26 T N -0.292 114.246 114.554 -0.027 0.000 2.887 26 T HA 0.831 5.182 4.350 0.002 0.000 0.292 26 T C -0.450 174.224 174.700 -0.042 0.000 1.087 26 T CA -1.080 60.961 62.100 -0.098 0.000 1.009 26 T CB 2.463 71.171 68.868 -0.267 0.000 1.203 26 T HN 0.986 nan 8.240 nan 0.000 0.518 27 L N 2.501 123.708 121.223 -0.027 0.000 2.325 27 L HA 0.667 5.008 4.340 0.002 0.000 0.281 27 L C -0.287 176.601 176.870 0.030 0.000 1.004 27 L CA -0.548 54.295 54.840 0.005 0.000 0.823 27 L CB 1.646 43.712 42.059 0.013 0.000 1.236 27 L HN 1.125 nan 8.230 nan 0.000 0.415 28 S N 5.329 121.054 115.700 0.042 0.000 2.549 28 S HA 0.758 5.229 4.470 0.002 0.000 0.280 28 S C -0.706 173.949 174.600 0.091 0.000 1.109 28 S CA -0.776 57.478 58.200 0.090 0.000 0.905 28 S CB 2.355 65.621 63.200 0.109 0.000 1.081 28 S HN 0.552 nan 8.310 nan 0.000 0.477 29 I N -0.627 120.011 120.570 0.112 0.000 2.846 29 I HA 0.828 4.999 4.170 0.002 0.000 0.307 29 I C -1.605 174.639 176.117 0.212 0.000 1.053 29 I CA -1.210 60.166 61.300 0.127 0.000 1.050 29 I CB 1.882 39.929 38.000 0.079 0.000 1.239 29 I HN 0.634 nan 8.210 nan 0.000 0.439 30 F N 3.289 123.263 119.950 0.041 0.000 2.496 30 F HA 0.752 5.280 4.527 0.001 0.000 0.341 30 F C 0.229 176.048 175.800 0.031 0.000 1.134 30 F CA -0.272 57.749 58.000 0.034 0.000 0.968 30 F CB 1.071 40.087 39.000 0.026 0.000 1.205 30 F HN 0.966 nan 8.300 nan 0.000 0.436 31 G N 3.976 112.471 108.800 -0.509 0.000 3.409 31 G HA2 0.154 4.115 3.960 0.002 0.000 0.686 31 G HA3 0.154 4.115 3.960 0.002 0.000 0.686 31 G C -1.794 173.046 174.900 -0.100 0.000 1.017 31 G CA -0.446 44.405 45.100 -0.415 0.000 0.854 31 G HN 1.258 nan 8.290 nan 0.000 0.508 32 H N 0.658 119.586 119.070 -0.238 0.000 3.064 32 H HA 0.777 5.334 4.556 0.002 0.000 0.352 32 H C -0.788 174.457 175.328 -0.139 0.000 1.260 32 H CA -0.310 55.679 56.048 -0.098 0.000 1.160 32 H CB 2.067 31.870 29.762 0.069 0.000 1.879 32 H HN 0.802 nan 8.280 nan 0.000 0.544 33 Q N 4.063 123.546 119.800 -0.529 0.000 2.284 33 Q HA 0.551 4.892 4.340 0.002 0.000 0.269 33 Q C -1.682 174.146 176.000 -0.287 0.000 1.026 33 Q CA -0.897 54.725 55.803 -0.301 0.000 0.831 33 Q CB 1.776 30.351 28.738 -0.272 0.000 1.322 33 Q HN 0.727 nan 8.270 nan 0.000 0.419 34 M N 1.248 120.808 119.600 -0.067 0.000 2.569 34 M HA 0.672 5.153 4.480 0.002 0.000 0.279 34 M C -1.693 174.459 176.300 -0.247 0.000 1.253 34 M CA -1.034 54.184 55.300 -0.137 0.000 0.867 34 M CB 2.748 35.309 32.600 -0.065 0.000 1.727 34 M HN 0.564 nan 8.290 nan 0.000 0.467 35 R N 1.264 121.509 120.500 -0.426 0.000 2.686 35 R HA 0.748 5.089 4.340 0.002 0.000 0.283 35 R C -2.297 173.654 176.300 -0.581 0.000 0.978 35 R CA -0.436 55.442 56.100 -0.369 0.000 0.897 35 R CB 1.934 32.111 30.300 -0.204 0.000 1.192 35 R HN 0.783 nan 8.270 nan 0.000 0.457 36 F N 2.933 122.913 119.950 0.049 0.000 2.434 36 F HA 0.286 4.814 4.527 0.002 0.000 0.355 36 F C 0.320 176.162 175.800 0.071 0.000 1.115 36 F CA -0.977 57.070 58.000 0.078 0.000 1.010 36 F CB 1.427 40.505 39.000 0.130 0.000 1.234 36 F HN 0.371 nan 8.300 nan 0.000 0.439 37 N N 4.425 123.223 118.700 0.163 0.000 2.399 37 N HA 0.094 4.835 4.740 0.002 0.000 0.259 37 N C 0.777 176.375 175.510 0.147 0.000 1.160 37 N CA 0.171 53.297 53.050 0.127 0.000 0.946 37 N CB 0.713 39.246 38.487 0.078 0.000 1.156 37 N HN 0.748 nan 8.380 nan 0.000 0.489 38 L N 2.587 123.900 121.223 0.149 0.000 2.353 38 L HA -0.126 4.215 4.340 0.002 0.000 0.220 38 L C 1.993 178.953 176.870 0.149 0.000 1.133 38 L CA 0.815 55.744 54.840 0.149 0.000 0.798 38 L CB -0.195 41.943 42.059 0.132 0.000 0.922 38 L HN 0.577 nan 8.230 nan 0.000 0.445 39 Q N -0.179 119.687 119.800 0.111 0.000 2.297 39 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 39 Q C 1.367 177.429 176.000 0.102 0.000 0.962 39 Q CA 0.804 56.669 55.803 0.103 0.000 0.879 39 Q CB 0.168 28.951 28.738 0.075 0.000 0.947 39 Q HN 0.453 nan 8.270 nan 0.000 0.462 40 D N -0.297 120.164 120.400 0.101 0.000 2.310 40 D HA 0.029 4.670 4.640 0.002 0.000 0.212 40 D C 0.622 176.985 176.300 0.105 0.000 0.965 40 D CA 1.134 55.191 54.000 0.094 0.000 0.879 40 D CB 0.345 41.201 40.800 0.093 0.000 0.921 40 D HN 0.312 nan 8.370 nan 0.000 0.510 41 G N -0.180 108.696 108.800 0.126 0.000 2.321 41 G HA2 0.018 3.979 3.960 0.002 0.000 0.339 41 G HA3 0.018 3.979 3.960 0.002 0.000 0.339 41 G C -1.435 173.545 174.900 0.133 0.000 1.518 41 G CA -1.137 44.044 45.100 0.135 0.000 0.994 41 G HN 0.028 nan 8.290 nan 0.000 0.668 42 F N 3.664 123.619 119.950 0.008 0.000 2.502 42 F HA 0.490 5.017 4.527 0.001 0.000 0.371 42 F C -1.196 174.544 175.800 -0.101 0.000 1.083 42 F CA -1.763 56.198 58.000 -0.066 0.000 1.174 42 F CB 1.155 40.054 39.000 -0.168 0.000 1.096 42 F HN 0.198 nan 8.300 nan 0.000 0.545 43 P HA 0.037 nan 4.420 nan 0.000 0.241 43 P C -0.917 176.042 177.300 -0.568 0.000 1.760 43 P CA 0.006 62.768 63.100 -0.563 0.000 1.081 43 P CB 0.263 31.536 31.700 -0.712 0.000 1.975 44 L N 4.280 125.373 121.223 -0.215 0.000 2.280 44 L HA 0.254 4.595 4.340 0.002 0.000 0.287 44 L C -0.059 176.764 176.870 -0.078 0.000 1.023 44 L CA -0.814 53.935 54.840 -0.152 0.000 0.819 44 L CB 1.654 43.619 42.059 -0.156 0.000 1.212 44 L HN -0.097 nan 8.230 nan 0.000 0.420 45 V N 4.392 124.200 119.914 -0.176 0.000 2.752 45 V HA -0.039 4.082 4.120 0.002 0.000 0.306 45 V C 1.483 177.632 176.094 0.092 0.000 1.099 45 V CA 1.405 63.625 62.300 -0.133 0.000 1.240 45 V CB 0.719 32.337 31.823 -0.341 0.000 0.887 45 V HN 1.013 nan 8.190 nan 0.000 0.499 46 T N -1.144 113.477 114.554 0.113 0.000 3.044 46 T HA -0.017 4.334 4.350 0.002 0.000 0.260 46 T C 1.231 176.011 174.700 0.135 0.000 1.019 46 T CA 0.395 62.568 62.100 0.122 0.000 0.921 46 T CB -0.043 68.892 68.868 0.112 0.000 1.053 46 T HN 0.775 nan 8.240 nan 0.000 0.533 47 T N 0.559 115.171 114.554 0.097 0.000 3.148 47 T HA 0.230 4.581 4.350 0.002 0.000 0.253 47 T C 0.337 175.055 174.700 0.031 0.000 1.134 47 T CA -0.273 61.847 62.100 0.035 0.000 1.051 47 T CB -0.666 68.195 68.868 -0.010 0.000 0.959 47 T HN 0.808 nan 8.240 nan 0.000 0.525 48 K N -0.113 120.311 120.400 0.039 0.000 2.572 48 K HA 0.398 4.719 4.320 0.002 0.000 0.263 48 K C -1.128 175.460 176.600 -0.019 0.000 0.932 48 K CA -1.148 55.150 56.287 0.017 0.000 0.838 48 K CB 1.466 33.965 32.500 -0.002 0.000 1.366 48 K HN -0.015 nan 8.250 nan 0.000 0.425 49 R N 2.213 122.682 120.500 -0.051 0.000 2.421 49 R HA 0.179 4.520 4.340 0.002 0.000 0.305 49 R C -1.126 175.097 176.300 -0.128 0.000 1.039 49 R CA -0.077 55.962 56.100 -0.102 0.000 1.003 49 R CB 0.147 30.350 30.300 -0.160 0.000 0.959 49 R HN 0.700 nan 8.270 nan 0.000 0.427 50 C N 4.441 123.731 119.300 -0.016 0.000 2.456 50 C HA 0.446 4.907 4.460 0.002 0.000 0.325 50 C C -0.571 174.275 174.990 -0.239 0.000 1.217 50 C CA -0.836 58.100 59.018 -0.137 0.000 1.687 50 C CB 1.119 28.791 27.740 -0.112 0.000 2.270 50 C HN 0.764 nan 8.230 nan 0.000 0.499 51 H N 2.550 121.623 119.070 0.006 0.000 2.519 51 H HA 0.201 4.758 4.556 0.002 0.000 0.316 51 H C 0.484 175.739 175.328 -0.122 0.000 1.065 51 H CA -0.298 55.738 56.048 -0.020 0.000 1.264 51 H CB 1.521 31.302 29.762 0.031 0.000 1.413 51 H HN 0.579 nan 8.280 nan 0.000 0.465 52 L N 3.792 124.965 121.223 -0.084 0.000 2.395 52 L HA -0.002 4.339 4.340 0.002 0.000 0.218 52 L C 2.533 179.334 176.870 -0.115 0.000 1.130 52 L CA 0.960 55.661 54.840 -0.230 0.000 0.826 52 L CB -0.482 41.362 42.059 -0.359 0.000 0.941 52 L HN 0.498 nan 8.230 nan 0.000 0.451 53 R N -0.911 119.632 120.500 0.071 0.000 2.115 53 R HA -0.220 4.121 4.340 0.002 0.000 0.239 53 R C 2.190 178.640 176.300 0.250 0.000 1.133 53 R CA 2.235 58.485 56.100 0.251 0.000 0.935 53 R CB -0.426 30.003 30.300 0.214 0.000 0.853 53 R HN 0.394 nan 8.270 nan 0.000 0.433 54 S N 0.310 116.115 115.700 0.175 0.000 2.382 54 S HA -0.099 4.372 4.470 0.002 0.000 0.228 54 S C 1.904 176.603 174.600 0.165 0.000 1.027 54 S CA 1.373 59.708 58.200 0.225 0.000 0.991 54 S CB -0.174 63.211 63.200 0.309 0.000 0.823 54 S HN 0.303 nan 8.310 nan 0.000 0.469 55 I N 1.242 121.699 120.570 -0.189 0.000 2.202 55 I HA -0.171 4.000 4.170 0.002 0.000 0.242 55 I C 1.990 177.949 176.117 -0.264 0.000 1.091 55 I CA 1.121 62.100 61.300 -0.535 0.000 1.368 55 I CB -0.464 36.959 38.000 -0.961 0.000 1.058 55 I HN 0.235 nan 8.210 nan 0.000 0.410 56 I N 0.056 120.478 120.570 -0.247 0.000 2.163 56 I HA -0.335 3.836 4.170 0.002 0.000 0.243 56 I C 2.694 178.778 176.117 -0.056 0.000 1.085 56 I CA 1.439 62.573 61.300 -0.278 0.000 1.347 56 I CB -0.816 36.960 38.000 -0.374 0.000 1.044 56 I HN 0.302 nan 8.210 nan 0.000 0.408 57 H N 0.472 119.642 119.070 0.166 0.000 2.319 57 H HA -0.216 4.341 4.556 0.002 0.000 0.299 57 H C 2.172 177.610 175.328 0.184 0.000 1.092 57 H CA 1.875 58.057 56.048 0.224 0.000 1.302 57 H CB -0.301 29.495 29.762 0.057 0.000 1.373 57 H HN 0.458 nan 8.280 nan 0.000 0.497 58 E N 0.410 120.705 120.200 0.159 0.000 2.077 58 E HA -0.157 4.194 4.350 0.002 0.000 0.193 58 E C 2.250 178.709 176.600 -0.235 0.000 0.989 58 E CA 0.721 57.105 56.400 -0.026 0.000 0.800 58 E CB -0.027 29.681 29.700 0.014 0.000 0.746 58 E HN 0.148 nan 8.360 nan 0.000 0.452 59 L N 0.830 121.956 121.223 -0.161 0.000 2.093 59 L HA -0.112 4.229 4.340 0.002 0.000 0.208 59 L C 2.138 179.068 176.870 0.100 0.000 1.085 59 L CA 1.297 56.096 54.840 -0.068 0.000 0.755 59 L CB -0.223 41.785 42.059 -0.083 0.000 0.904 59 L HN 0.192 nan 8.230 nan 0.000 0.435 60 L N -2.485 118.818 121.223 0.133 0.000 2.093 60 L HA -0.201 4.140 4.340 0.002 0.000 0.208 60 L C 2.322 179.299 176.870 0.179 0.000 1.085 60 L CA 1.237 56.193 54.840 0.192 0.000 0.755 60 L CB -0.801 41.394 42.059 0.227 0.000 0.904 60 L HN 0.462 nan 8.230 nan 0.000 0.435 61 W N 0.781 122.042 121.300 -0.065 0.000 2.381 61 W HA -0.194 4.466 4.660 0.000 0.000 0.301 61 W C 2.276 178.797 176.519 0.004 0.000 1.205 61 W CA 1.165 58.441 57.345 -0.115 0.000 1.285 61 W CB -0.319 29.119 29.460 -0.038 0.000 1.133 61 W HN -0.027 nan 8.180 nan 0.000 0.521 62 F N 0.598 120.534 119.950 -0.024 0.000 2.069 62 F HA -0.217 4.311 4.527 0.001 0.000 0.298 62 F C 2.326 178.059 175.800 -0.112 0.000 1.113 62 F CA 1.506 59.287 58.000 -0.365 0.000 1.214 62 F CB -1.584 37.064 39.000 -0.586 0.000 0.978 62 F HN -0.151 nan 8.300 nan 0.000 0.474 63 L N -0.603 120.837 121.223 0.362 0.000 2.191 63 L HA -0.197 4.144 4.340 0.002 0.000 0.212 63 L C 2.331 179.414 176.870 0.354 0.000 1.103 63 L CA 0.834 55.965 54.840 0.486 0.000 0.769 63 L CB -0.580 41.771 42.059 0.486 0.000 0.908 63 L HN 0.142 nan 8.230 nan 0.000 0.438 64 Q N -0.212 119.679 119.800 0.152 0.000 2.378 64 Q HA 0.003 4.344 4.340 0.002 0.000 0.205 64 Q C 1.737 177.696 176.000 -0.069 0.000 0.954 64 Q CA 1.000 56.819 55.803 0.026 0.000 0.901 64 Q CB 0.221 28.937 28.738 -0.037 0.000 0.981 64 Q HN 0.592 nan 8.270 nan 0.000 0.483 65 G N 1.288 110.032 108.800 -0.094 0.000 2.175 65 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 65 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 65 G C -0.130 174.600 174.900 -0.283 0.000 0.982 65 G CA 0.212 45.224 45.100 -0.146 0.000 0.641 65 G HN 0.371 nan 8.290 nan 0.000 0.527 66 D N 0.748 120.893 120.400 -0.424 0.000 2.345 66 D HA 0.540 5.181 4.640 0.002 0.000 0.247 66 D C 1.534 177.388 176.300 -0.743 0.000 1.108 66 D CA 0.890 54.611 54.000 -0.465 0.000 0.894 66 D CB 1.022 41.624 40.800 -0.330 0.000 1.203 66 D HN 0.415 nan 8.370 nan 0.000 0.430 67 T N -0.034 114.313 114.554 -0.346 0.000 3.275 67 T HA 0.173 4.524 4.350 0.002 0.000 0.298 67 T C 0.226 174.975 174.700 0.082 0.000 0.988 67 T CA -0.774 61.165 62.100 -0.267 0.000 0.936 67 T CB -0.219 68.495 68.868 -0.256 0.000 1.159 67 T HN 0.266 nan 8.240 nan 0.000 0.519 68 N N 1.864 120.705 118.700 0.234 0.000 2.362 68 N HA 0.321 5.062 4.740 0.002 0.000 0.298 68 N C 1.072 176.773 175.510 0.319 0.000 1.048 68 N CA -0.724 52.459 53.050 0.220 0.000 0.858 68 N CB 1.879 40.431 38.487 0.107 0.000 1.218 68 N HN 0.434 nan 8.380 nan 0.000 0.488 69 I N 0.996 121.627 120.570 0.102 0.000 3.334 69 I HA 0.064 4.235 4.170 0.002 0.000 0.282 69 I C 1.716 177.671 176.117 -0.269 0.000 1.313 69 I CA 0.385 61.619 61.300 -0.110 0.000 1.396 69 I CB -0.168 37.771 38.000 -0.103 0.000 1.054 69 I HN 0.397 nan 8.210 nan 0.000 0.495 70 A N 1.928 124.627 122.820 -0.202 0.000 1.903 70 A HA -0.310 4.011 4.320 0.002 0.000 0.219 70 A C 2.327 179.897 177.584 -0.024 0.000 1.191 70 A CA 2.297 54.226 52.037 -0.179 0.000 0.638 70 A CB -1.234 17.757 19.000 -0.015 0.000 0.823 70 A HN 0.744 nan 8.150 nan 0.000 0.451 71 Y N 0.219 120.486 120.300 -0.055 0.000 2.263 71 Y HA -0.056 4.495 4.550 0.001 0.000 0.292 71 Y C 1.889 177.676 175.900 -0.188 0.000 1.130 71 Y CA 1.655 59.724 58.100 -0.052 0.000 1.179 71 Y CB -0.243 38.265 38.460 0.081 0.000 0.998 71 Y HN 0.201 nan 8.280 nan 0.000 0.532 72 L N 0.043 121.016 121.223 -0.418 0.000 2.056 72 L HA -0.216 4.125 4.340 0.002 0.000 0.207 72 L C 2.748 179.421 176.870 -0.327 0.000 1.078 72 L CA 1.640 56.165 54.840 -0.524 0.000 0.749 72 L CB -0.947 40.782 42.059 -0.550 0.000 0.901 72 L HN 0.426 nan 8.230 nan 0.000 0.433 73 H N 0.253 119.161 119.070 -0.271 0.000 2.436 73 H HA -0.081 4.475 4.556 0.001 0.000 0.294 73 H C 1.730 176.922 175.328 -0.227 0.000 1.048 73 H CA 1.332 57.260 56.048 -0.200 0.000 1.353 73 H CB -0.419 29.274 29.762 -0.115 0.000 1.414 73 H HN 0.377 nan 8.280 nan 0.000 0.536 74 E N 0.763 120.945 120.200 -0.031 0.000 2.070 74 E HA -0.152 4.199 4.350 0.002 0.000 0.197 74 E C 1.144 177.573 176.600 -0.285 0.000 1.004 74 E CA 1.153 57.467 56.400 -0.143 0.000 0.805 74 E CB -0.055 29.562 29.700 -0.138 0.000 0.744 74 E HN 0.547 nan 8.360 nan 0.000 0.451 75 N N 1.431 119.832 118.700 -0.498 0.000 2.375 75 N HA 0.017 4.758 4.740 0.002 0.000 0.220 75 N C -0.609 174.621 175.510 -0.467 0.000 1.170 75 N CA 0.067 52.747 53.050 -0.616 0.000 0.833 75 N CB 0.034 37.791 38.487 -1.217 0.000 1.069 75 N HN 0.206 nan 8.380 nan 0.000 0.479 76 N N 0.357 118.874 118.700 -0.306 0.000 2.725 76 N HA -0.157 4.584 4.740 0.002 0.000 0.251 76 N C -1.058 174.339 175.510 -0.188 0.000 1.031 76 N CA 0.331 53.256 53.050 -0.209 0.000 0.720 76 N CB -0.891 37.490 38.487 -0.176 0.000 0.930 76 N HN 0.003 nan 8.380 nan 0.000 0.543 77 V N 1.164 120.951 119.914 -0.212 0.000 2.357 77 V HA 0.272 4.393 4.120 0.002 0.000 0.284 77 V C 1.243 177.288 176.094 -0.083 0.000 1.018 77 V CA -0.018 62.197 62.300 -0.142 0.000 0.841 77 V CB 1.582 33.291 31.823 -0.189 0.000 0.991 77 V HN 0.409 nan 8.190 nan 0.000 0.437 78 T N 0.823 115.352 114.554 -0.041 0.000 3.132 78 T HA 0.168 4.519 4.350 0.002 0.000 0.274 78 T C 1.400 176.097 174.700 -0.005 0.000 1.011 78 T CA 0.197 62.292 62.100 -0.008 0.000 0.899 78 T CB -0.186 68.668 68.868 -0.022 0.000 1.089 78 T HN 0.585 nan 8.240 nan 0.000 0.543 79 I N -3.034 117.512 120.570 -0.040 0.000 2.493 79 I HA 0.145 4.316 4.170 0.002 0.000 0.254 79 I C 1.631 177.645 176.117 -0.173 0.000 1.160 79 I CA 0.815 62.029 61.300 -0.144 0.000 1.445 79 I CB -0.451 37.382 38.000 -0.280 0.000 1.086 79 I HN 0.195 nan 8.210 nan 0.000 0.433 80 W N 1.840 123.179 121.300 0.065 0.000 3.290 80 W HA 0.096 4.756 4.660 0.001 0.000 0.287 80 W C 1.717 178.379 176.519 0.237 0.000 1.288 80 W CA -0.132 57.350 57.345 0.229 0.000 1.725 80 W CB 0.034 29.553 29.460 0.098 0.000 1.103 80 W HN 0.101 nan 8.180 nan 0.000 0.670 81 D N 0.574 121.119 120.400 0.242 0.000 2.182 81 D HA -0.236 4.405 4.640 0.002 0.000 0.201 81 D C 1.903 178.218 176.300 0.024 0.000 0.986 81 D CA 1.637 55.719 54.000 0.138 0.000 0.847 81 D CB -0.427 40.416 40.800 0.072 0.000 0.942 81 D HN 0.493 nan 8.370 nan 0.000 0.467 82 E N -0.705 119.408 120.200 -0.145 0.000 2.427 82 E HA -0.127 4.224 4.350 0.002 0.000 0.196 82 E C 1.255 177.394 176.600 -0.767 0.000 1.028 82 E CA 0.394 56.510 56.400 -0.474 0.000 0.864 82 E CB -0.323 29.013 29.700 -0.608 0.000 0.813 82 E HN 0.369 nan 8.360 nan 0.000 0.514 83 W N 1.312 122.707 121.300 0.158 0.000 2.872 83 W HA 0.434 5.095 4.660 0.002 0.000 0.266 83 W C 1.014 177.646 176.519 0.187 0.000 1.276 83 W CA -0.061 57.405 57.345 0.201 0.000 1.471 83 W CB 0.207 29.883 29.460 0.359 0.000 1.071 83 W HN 0.006 nan 8.180 nan 0.000 0.619 84 A N 2.211 125.221 122.820 0.317 0.000 2.466 84 A HA 0.202 4.523 4.320 0.002 0.000 0.238 84 A C 0.424 178.085 177.584 0.128 0.000 1.074 84 A CA 0.173 52.344 52.037 0.224 0.000 0.774 84 A CB -0.108 18.999 19.000 0.178 0.000 1.015 84 A HN 0.245 nan 8.150 nan 0.000 0.498 85 D N -0.089 120.375 120.400 0.106 0.000 2.478 85 D HA 0.072 4.713 4.640 0.002 0.000 0.269 85 D C 0.999 177.331 176.300 0.053 0.000 1.232 85 D CA 0.159 54.201 54.000 0.069 0.000 1.059 85 D CB 0.052 40.891 40.800 0.064 0.000 1.104 85 D HN 0.688 nan 8.370 nan 0.000 0.566 86 E N -0.821 119.403 120.200 0.039 0.000 2.338 86 E HA -0.177 4.174 4.350 0.002 0.000 0.197 86 E C 0.570 177.193 176.600 0.037 0.000 1.007 86 E CA 0.700 57.121 56.400 0.034 0.000 0.849 86 E CB -0.367 29.349 29.700 0.025 0.000 0.774 86 E HN 0.261 nan 8.360 nan 0.000 0.506 87 N N 0.320 119.041 118.700 0.036 0.000 2.280 87 N HA 0.066 4.807 4.740 0.002 0.000 0.192 87 N C 0.913 176.439 175.510 0.026 0.000 1.109 87 N CA 0.855 53.923 53.050 0.030 0.000 0.855 87 N CB 1.233 39.735 38.487 0.025 0.000 0.974 87 N HN 0.439 nan 8.380 nan 0.000 0.482 88 G N 0.748 109.567 108.800 0.033 0.000 2.157 88 G HA2 -0.212 3.749 3.960 0.002 0.000 0.248 88 G HA3 -0.212 3.749 3.960 0.002 0.000 0.248 88 G C -0.474 174.460 174.900 0.056 0.000 0.979 88 G CA -0.138 44.972 45.100 0.017 0.000 0.650 88 G HN 0.249 nan 8.290 nan 0.000 0.529 89 D N -0.306 120.132 120.400 0.063 0.000 2.255 89 D HA 0.530 5.171 4.640 0.002 0.000 0.249 89 D C 1.477 177.838 176.300 0.102 0.000 1.078 89 D CA -0.269 53.772 54.000 0.068 0.000 0.896 89 D CB 1.456 42.279 40.800 0.037 0.000 1.194 89 D HN 0.141 nan 8.370 nan 0.000 0.429 90 L N 0.956 122.235 121.223 0.093 0.000 2.638 90 L HA 0.260 4.601 4.340 0.002 0.000 0.232 90 L C 1.225 178.116 176.870 0.034 0.000 1.099 90 L CA 0.133 55.043 54.840 0.116 0.000 0.883 90 L CB 0.124 42.233 42.059 0.083 0.000 1.136 90 L HN 0.642 nan 8.230 nan 0.000 0.492 91 G N 1.105 109.899 108.800 -0.010 0.000 2.710 91 G HA2 -0.161 3.800 3.960 0.002 0.000 0.668 91 G HA3 -0.161 3.800 3.960 0.002 0.000 0.668 91 G C -2.582 172.251 174.900 -0.112 0.000 1.320 91 G CA -0.570 44.499 45.100 -0.052 0.000 0.860 91 G HN -0.035 nan 8.290 nan 0.000 0.538 92 P HA 0.308 nan 4.420 nan 0.000 0.232 92 P C 0.976 178.132 177.300 -0.239 0.000 1.738 92 P CA 0.608 63.601 63.100 -0.179 0.000 0.948 92 P CB -0.480 31.119 31.700 -0.168 0.000 1.943 93 V N -1.680 118.069 119.914 -0.276 0.000 3.596 93 V HA 0.090 4.211 4.120 0.002 0.000 0.288 93 V C 1.560 177.396 176.094 -0.429 0.000 1.021 93 V CA -0.380 61.688 62.300 -0.386 0.000 1.020 93 V CB -0.913 30.687 31.823 -0.372 0.000 1.243 93 V HN 0.092 nan 8.190 nan 0.000 0.433 94 Y N 1.678 121.724 120.300 -0.423 0.000 2.044 94 Y HA -0.361 4.190 4.550 0.002 0.000 0.212 94 Y C 2.690 178.063 175.900 -0.877 0.000 1.239 94 Y CA 3.131 60.788 58.100 -0.737 0.000 0.969 94 Y CB -1.811 35.837 38.460 -1.353 0.000 0.768 94 Y HN 0.796 nan 8.280 nan 0.000 0.544 95 G N -1.215 107.173 108.800 -0.686 0.000 2.442 95 G HA2 -0.338 3.623 3.960 0.002 0.000 0.219 95 G HA3 -0.338 3.623 3.960 0.002 0.000 0.219 95 G C 1.590 176.367 174.900 -0.205 0.000 1.141 95 G CA 1.374 46.181 45.100 -0.489 0.000 0.763 95 G HN 0.379 nan 8.290 nan 0.000 0.554 96 K N 0.218 120.484 120.400 -0.224 0.000 2.032 96 K HA -0.105 4.216 4.320 0.002 0.000 0.209 96 K C 2.526 179.137 176.600 0.019 0.000 1.048 96 K CA 1.460 57.679 56.287 -0.113 0.000 0.927 96 K CB -0.295 32.117 32.500 -0.146 0.000 0.712 96 K HN 0.178 nan 8.250 nan 0.000 0.441 97 Q N -0.688 119.137 119.800 0.042 0.000 2.167 97 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 97 Q C 1.980 178.256 176.000 0.460 0.000 0.970 97 Q CA 1.214 57.151 55.803 0.223 0.000 0.855 97 Q CB -0.451 28.415 28.738 0.213 0.000 0.911 97 Q HN 0.423 nan 8.270 nan 0.000 0.438 98 W N 1.323 122.715 121.300 0.154 0.000 2.355 98 W HA -0.096 4.566 4.660 0.003 0.000 0.309 98 W C 2.070 178.687 176.519 0.164 0.000 1.206 98 W CA 0.838 58.297 57.345 0.189 0.000 1.284 98 W CB -0.338 29.251 29.460 0.214 0.000 1.145 98 W HN 0.129 nan 8.180 nan 0.000 0.502 99 R N -0.891 119.817 120.500 0.346 0.000 2.265 99 R HA 0.332 4.673 4.340 0.002 0.000 0.194 99 R C 0.278 176.663 176.300 0.143 0.000 0.931 99 R CA 0.868 57.082 56.100 0.190 0.000 1.032 99 R CB -0.270 30.071 30.300 0.068 0.000 0.980 99 R HN 0.024 nan 8.270 nan 0.000 0.497 100 A N 0.659 123.586 122.820 0.179 0.000 3.307 100 A HA 0.129 4.450 4.320 0.002 0.000 0.289 100 A C -1.283 176.495 177.584 0.323 0.000 1.138 100 A CA -0.697 51.472 52.037 0.219 0.000 0.860 100 A CB -0.046 18.987 19.000 0.056 0.000 1.318 100 A HN 0.310 nan 8.150 nan 0.000 0.551 101 W N 4.227 125.605 121.300 0.129 0.000 2.381 101 W HA 0.356 5.018 4.660 0.003 0.000 0.321 101 W C -2.993 173.537 176.519 0.017 0.000 1.407 101 W CA -1.843 55.548 57.345 0.077 0.000 1.274 101 W CB 0.891 30.382 29.460 0.051 0.000 1.310 101 W HN 0.341 nan 8.180 nan 0.000 0.551 102 P HA 0.081 nan 4.420 nan 0.000 0.287 102 P C 0.035 177.281 177.300 -0.090 0.000 1.294 102 P CA 0.186 63.129 63.100 -0.262 0.000 0.776 102 P CB 1.026 32.600 31.700 -0.210 0.000 0.889 103 T N 1.171 115.689 114.554 -0.061 0.000 2.881 103 T HA 0.433 4.784 4.350 0.002 0.000 0.278 103 T C -1.571 173.117 174.700 -0.019 0.000 0.982 103 T CA -1.878 60.256 62.100 0.056 0.000 0.989 103 T CB 0.320 69.215 68.868 0.044 0.000 1.058 103 T HN 0.109 nan 8.240 nan 0.000 0.529 104 P HA 0.121 nan 4.420 nan 0.000 0.225 104 P C 0.411 177.705 177.300 -0.010 0.000 1.156 104 P CA 0.656 63.756 63.100 0.000 0.000 0.787 104 P CB 0.035 31.748 31.700 0.020 0.000 0.802 105 D N -1.091 119.303 120.400 -0.009 0.000 2.328 105 D HA 0.206 4.847 4.640 0.002 0.000 0.226 105 D C 1.452 177.740 176.300 -0.019 0.000 1.066 105 D CA 0.719 54.714 54.000 -0.009 0.000 0.861 105 D CB -0.382 40.417 40.800 -0.001 0.000 0.912 105 D HN 0.181 nan 8.370 nan 0.000 0.521 106 G N 0.780 109.550 108.800 -0.050 0.000 2.141 106 G HA2 -0.268 3.692 3.960 0.002 0.000 0.231 106 G HA3 -0.268 3.692 3.960 0.002 0.000 0.231 106 G C 0.515 175.376 174.900 -0.064 0.000 0.984 106 G CA -0.398 44.670 45.100 -0.055 0.000 0.660 106 G HN 0.187 nan 8.290 nan 0.000 0.525 107 R N -0.448 119.997 120.500 -0.091 0.000 2.541 107 R HA 0.653 4.994 4.340 0.002 0.000 0.263 107 R C -0.513 175.633 176.300 -0.256 0.000 1.112 107 R CA -0.338 55.731 56.100 -0.052 0.000 1.170 107 R CB 0.459 30.757 30.300 -0.004 0.000 1.167 107 R HN 0.450 nan 8.270 nan 0.000 0.582 108 H N -0.602 118.509 119.070 0.068 0.000 2.679 108 H HA 0.430 4.987 4.556 0.001 0.000 0.360 108 H C -0.590 174.798 175.328 0.099 0.000 1.105 108 H CA -0.427 55.677 56.048 0.093 0.000 1.196 108 H CB 1.636 31.432 29.762 0.057 0.000 1.636 108 H HN 0.295 nan 8.280 nan 0.000 0.531 109 I N 1.921 122.630 120.570 0.231 0.000 2.359 109 I HA 0.116 4.287 4.170 0.002 0.000 0.294 109 I C -0.320 175.893 176.117 0.160 0.000 0.987 109 I CA -0.556 60.829 61.300 0.142 0.000 1.225 109 I CB 1.236 39.266 38.000 0.051 0.000 1.366 109 I HN 0.575 nan 8.210 nan 0.000 0.466 110 D N 6.015 126.481 120.400 0.111 0.000 2.428 110 D HA 0.138 4.779 4.640 0.002 0.000 0.221 110 D C 0.720 177.085 176.300 0.108 0.000 1.123 110 D CA -0.092 53.979 54.000 0.119 0.000 0.869 110 D CB 1.050 41.897 40.800 0.079 0.000 1.032 110 D HN 0.479 nan 8.370 nan 0.000 0.506 111 Q N 2.821 122.688 119.800 0.111 0.000 2.167 111 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 111 Q C 1.560 177.581 176.000 0.034 0.000 0.970 111 Q CA 0.772 56.590 55.803 0.025 0.000 0.855 111 Q CB 0.486 29.210 28.738 -0.024 0.000 0.911 111 Q HN 0.626 nan 8.270 nan 0.000 0.438 112 I N 0.259 120.922 120.570 0.155 0.000 2.233 112 I HA -0.163 4.008 4.170 0.002 0.000 0.243 112 I C 2.104 178.318 176.117 0.161 0.000 1.093 112 I CA 1.298 62.705 61.300 0.178 0.000 1.380 112 I CB -1.286 36.961 38.000 0.412 0.000 1.067 112 I HN 0.152 nan 8.210 nan 0.000 0.413 113 T N 0.926 115.656 114.554 0.293 0.000 2.788 113 T HA -0.143 4.208 4.350 0.002 0.000 0.268 113 T C 1.911 176.658 174.700 0.079 0.000 1.044 113 T CA 2.000 64.234 62.100 0.224 0.000 1.139 113 T CB -0.305 68.704 68.868 0.235 0.000 0.867 113 T HN 0.349 nan 8.240 nan 0.000 0.454 114 T N 2.218 116.801 114.554 0.049 0.000 2.746 114 T HA -0.107 4.244 4.350 0.002 0.000 0.267 114 T C 2.288 176.962 174.700 -0.043 0.000 1.039 114 T CA 1.579 63.676 62.100 -0.005 0.000 1.142 114 T CB -0.555 68.296 68.868 -0.028 0.000 0.866 114 T HN 0.469 nan 8.240 nan 0.000 0.444 115 V N -0.171 119.700 119.914 -0.072 0.000 2.809 115 V HA 0.084 4.205 4.120 0.002 0.000 0.256 115 V C 2.274 178.268 176.094 -0.168 0.000 1.080 115 V CA 0.957 63.178 62.300 -0.132 0.000 1.102 115 V CB -1.032 30.674 31.823 -0.195 0.000 0.705 115 V HN 0.281 nan 8.190 nan 0.000 0.475 116 L N 1.652 122.797 121.223 -0.130 0.000 2.027 116 L HA -0.096 4.245 4.340 0.002 0.000 0.206 116 L C 2.419 179.240 176.870 -0.081 0.000 1.074 116 L CA 2.467 57.232 54.840 -0.125 0.000 0.745 116 L CB -0.643 41.359 42.059 -0.095 0.000 0.898 116 L HN 0.400 nan 8.230 nan 0.000 0.433 117 N N -1.516 117.157 118.700 -0.046 0.000 2.244 117 N HA -0.191 4.550 4.740 0.002 0.000 0.183 117 N C 1.682 177.167 175.510 -0.042 0.000 1.016 117 N CA 1.013 54.044 53.050 -0.032 0.000 0.866 117 N CB -0.042 38.437 38.487 -0.013 0.000 0.980 117 N HN 0.478 nan 8.380 nan 0.000 0.430 118 Q N 0.484 120.252 119.800 -0.053 0.000 2.172 118 Q HA 0.006 4.347 4.340 0.002 0.000 0.200 118 Q C 1.946 177.912 176.000 -0.056 0.000 0.964 118 Q CA 0.705 56.478 55.803 -0.049 0.000 0.855 118 Q CB 0.053 28.764 28.738 -0.046 0.000 0.918 118 Q HN 0.401 nan 8.270 nan 0.000 0.444 119 L N 0.519 121.692 121.223 -0.083 0.000 2.056 119 L HA -0.200 4.141 4.340 0.002 0.000 0.207 119 L C 2.127 178.960 176.870 -0.062 0.000 1.078 119 L CA 1.371 56.160 54.840 -0.085 0.000 0.749 119 L CB -0.213 41.764 42.059 -0.138 0.000 0.901 119 L HN 0.110 nan 8.230 nan 0.000 0.433 120 K N -0.348 120.018 120.400 -0.057 0.000 2.062 120 K HA -0.055 4.266 4.320 0.002 0.000 0.205 120 K C 1.695 178.274 176.600 -0.034 0.000 1.051 120 K CA 1.205 57.467 56.287 -0.041 0.000 0.941 120 K CB -0.054 32.425 32.500 -0.034 0.000 0.719 120 K HN 0.261 nan 8.250 nan 0.000 0.440 121 N N 0.137 118.817 118.700 -0.033 0.000 2.388 121 N HA -0.052 4.689 4.740 0.002 0.000 0.176 121 N C -0.279 175.214 175.510 -0.029 0.000 1.062 121 N CA 0.725 53.759 53.050 -0.027 0.000 0.895 121 N CB 0.626 39.100 38.487 -0.022 0.000 1.018 121 N HN 0.055 nan 8.380 nan 0.000 0.456 122 D N 0.065 120.445 120.400 -0.034 0.000 2.968 122 D HA 0.171 4.812 4.640 0.002 0.000 0.301 122 D C -1.961 174.314 176.300 -0.041 0.000 1.226 122 D CA -1.491 52.488 54.000 -0.034 0.000 0.746 122 D CB 0.977 41.760 40.800 -0.028 0.000 1.278 122 D HN -0.048 nan 8.370 nan 0.000 0.544 123 P HA -0.057 nan 4.420 nan 0.000 0.222 123 P C 0.503 177.750 177.300 -0.089 0.000 1.147 123 P CA 0.744 63.806 63.100 -0.063 0.000 0.790 123 P CB 0.560 32.221 31.700 -0.065 0.000 0.780 124 D N -0.480 119.868 120.400 -0.087 0.000 2.349 124 D HA 0.002 4.643 4.640 0.002 0.000 0.224 124 D C 0.779 177.046 176.300 -0.055 0.000 1.029 124 D CA 0.336 54.273 54.000 -0.104 0.000 0.879 124 D CB -0.296 40.453 40.800 -0.085 0.000 0.906 124 D HN 0.108 nan 8.370 nan 0.000 0.528 125 S N 0.277 115.957 115.700 -0.033 0.000 2.558 125 S HA -0.036 4.435 4.470 0.002 0.000 0.291 125 S C 1.006 175.617 174.600 0.019 0.000 1.306 125 S CA -0.163 58.032 58.200 -0.009 0.000 1.056 125 S CB 0.569 63.763 63.200 -0.010 0.000 0.836 125 S HN 0.015 nan 8.310 nan 0.000 0.504 126 R N 2.011 122.529 120.500 0.030 0.000 2.426 126 R HA 0.215 4.556 4.340 0.002 0.000 0.263 126 R C 0.623 176.950 176.300 0.045 0.000 0.961 126 R CA 0.048 56.184 56.100 0.059 0.000 1.086 126 R CB 0.039 30.373 30.300 0.057 0.000 1.186 126 R HN 0.638 nan 8.270 nan 0.000 0.537 127 R N 0.101 120.614 120.500 0.023 0.000 2.772 127 R HA 0.291 4.632 4.340 0.002 0.000 0.358 127 R C -0.688 175.600 176.300 -0.020 0.000 1.143 127 R CA -0.292 55.808 56.100 -0.000 0.000 1.153 127 R CB 0.117 30.408 30.300 -0.016 0.000 1.329 127 R HN 0.060 nan 8.270 nan 0.000 0.615 128 I N 2.381 122.960 120.570 0.016 0.000 2.227 128 I HA 0.257 4.428 4.170 0.002 0.000 0.297 128 I C -0.227 175.891 176.117 0.003 0.000 1.173 128 I CA -0.062 61.257 61.300 0.031 0.000 1.356 128 I CB -0.007 38.059 38.000 0.109 0.000 1.485 128 I HN 0.300 nan 8.210 nan 0.000 0.604 129 I N 4.870 125.349 120.570 -0.152 0.000 2.569 129 I HA 0.428 4.599 4.170 0.002 0.000 0.296 129 I C -0.500 175.304 176.117 -0.521 0.000 1.028 129 I CA -0.896 60.168 61.300 -0.393 0.000 1.082 129 I CB 2.797 40.536 38.000 -0.434 0.000 1.264 129 I HN 0.010 nan 8.210 nan 0.000 0.429 130 V N 4.147 123.541 119.914 -0.867 0.000 2.448 130 V HA 0.441 4.562 4.120 0.002 0.000 0.295 130 V C -0.254 175.376 176.094 -0.775 0.000 1.025 130 V CA -0.464 61.292 62.300 -0.906 0.000 0.859 130 V CB 1.660 32.598 31.823 -1.474 0.000 0.988 130 V HN 0.742 nan 8.190 nan 0.000 0.431 131 S N 3.203 118.730 115.700 -0.288 0.000 2.502 131 S HA 0.708 5.179 4.470 0.002 0.000 0.304 131 S C 0.658 175.537 174.600 0.465 0.000 1.097 131 S CA 0.183 58.444 58.200 0.101 0.000 1.045 131 S CB 1.883 65.226 63.200 0.238 0.000 1.019 131 S HN 0.974 nan 8.310 nan 0.000 0.481 132 A N 4.502 127.672 122.820 0.583 0.000 2.267 132 A HA 0.226 4.547 4.320 0.002 0.000 0.213 132 A C 0.688 178.527 177.584 0.425 0.000 1.192 132 A CA -0.396 51.962 52.037 0.536 0.000 0.851 132 A CB -0.079 19.232 19.000 0.518 0.000 0.881 132 A HN 0.876 nan 8.150 nan 0.000 0.494 133 W N 2.433 123.966 121.300 0.389 0.000 1.606 133 W HA 0.152 4.814 4.660 0.003 0.000 0.455 133 W C -0.318 176.386 176.519 0.309 0.000 0.711 133 W CA -0.462 57.054 57.345 0.286 0.000 1.876 133 W CB -0.098 29.520 29.460 0.264 0.000 1.776 133 W HN 0.224 nan 8.180 nan 0.000 0.229 134 N N 2.705 121.294 118.700 -0.184 0.000 2.555 134 N HA -0.003 4.738 4.740 0.002 0.000 0.244 134 N C 0.988 176.226 175.510 -0.452 0.000 1.114 134 N CA 0.134 52.860 53.050 -0.540 0.000 0.963 134 N CB 0.916 38.798 38.487 -1.007 0.000 1.276 134 N HN 0.070 nan 8.380 nan 0.000 0.510 135 V N 3.284 123.071 119.914 -0.211 0.000 2.317 135 V HA -0.249 3.872 4.120 0.002 0.000 0.251 135 V C 2.320 178.303 176.094 -0.185 0.000 1.065 135 V CA 2.405 64.603 62.300 -0.170 0.000 1.049 135 V CB -0.903 30.964 31.823 0.073 0.000 0.651 135 V HN 0.738 nan 8.190 nan 0.000 0.450 136 G N -1.357 107.341 108.800 -0.169 0.000 2.448 136 G HA2 -0.195 3.766 3.960 0.002 0.000 0.219 136 G HA3 -0.195 3.766 3.960 0.002 0.000 0.219 136 G C 1.315 176.095 174.900 -0.200 0.000 1.127 136 G CA 0.787 45.793 45.100 -0.156 0.000 0.766 136 G HN 0.600 nan 8.290 nan 0.000 0.552 137 E N -0.678 119.351 120.200 -0.286 0.000 2.630 137 E HA 0.232 4.583 4.350 0.002 0.000 0.218 137 E C 2.058 178.491 176.600 -0.278 0.000 0.977 137 E CA -0.329 55.909 56.400 -0.269 0.000 1.038 137 E CB 0.367 29.868 29.700 -0.331 0.000 1.051 137 E HN 0.331 nan 8.360 nan 0.000 0.487 138 L N 1.142 122.168 121.223 -0.327 0.000 2.013 138 L HA -0.211 4.130 4.340 0.002 0.000 0.212 138 L C 1.561 178.305 176.870 -0.211 0.000 1.073 138 L CA 1.267 55.895 54.840 -0.353 0.000 0.753 138 L CB -0.220 41.574 42.059 -0.441 0.000 0.890 138 L HN 0.038 nan 8.230 nan 0.000 0.432 139 D N -0.261 120.051 120.400 -0.147 0.000 2.349 139 D HA -0.050 4.591 4.640 0.002 0.000 0.224 139 D C 1.720 177.980 176.300 -0.066 0.000 1.029 139 D CA 0.617 54.568 54.000 -0.081 0.000 0.879 139 D CB 0.224 40.992 40.800 -0.053 0.000 0.906 139 D HN 0.337 nan 8.370 nan 0.000 0.528 140 K N -0.494 119.851 120.400 -0.093 0.000 2.356 140 K HA 0.187 4.508 4.320 0.002 0.000 0.195 140 K C 0.885 177.446 176.600 -0.065 0.000 1.037 140 K CA 0.162 56.405 56.287 -0.073 0.000 1.014 140 K CB 0.525 32.969 32.500 -0.094 0.000 0.815 140 K HN 0.061 nan 8.250 nan 0.000 0.507 141 M N 0.029 119.576 119.600 -0.088 0.000 2.274 141 M HA 0.189 4.670 4.480 0.002 0.000 0.344 141 M C 1.143 177.449 176.300 0.009 0.000 1.161 141 M CA -0.282 54.971 55.300 -0.078 0.000 1.126 141 M CB 1.377 33.883 32.600 -0.157 0.000 1.522 141 M HN 0.032 nan 8.290 nan 0.000 0.461 142 A N 1.787 124.656 122.820 0.082 0.000 2.015 142 A HA 0.010 4.331 4.320 0.002 0.000 0.219 142 A C 0.616 178.315 177.584 0.192 0.000 1.163 142 A CA 0.951 53.117 52.037 0.214 0.000 0.646 142 A CB -0.482 18.757 19.000 0.397 0.000 0.806 142 A HN 0.941 nan 8.150 nan 0.000 0.448 143 C N -4.099 115.241 119.300 0.066 0.000 3.082 143 C HA 0.813 5.274 4.460 0.002 0.000 0.324 143 C C 0.188 175.138 174.990 -0.067 0.000 1.210 143 C CA -1.145 57.854 59.018 -0.031 0.000 1.366 143 C CB 0.735 28.332 27.740 -0.239 0.000 1.756 143 C HN 0.838 nan 8.230 nan 0.000 0.485 144 A N 2.162 124.952 122.820 -0.051 0.000 2.445 144 A HA 0.683 5.004 4.320 0.002 0.000 0.242 144 A C -2.313 175.271 177.584 -0.001 0.000 1.075 144 A CA -0.595 51.381 52.037 -0.102 0.000 0.777 144 A CB -0.649 18.330 19.000 -0.036 0.000 1.013 144 A HN 0.792 nan 8.150 nan 0.000 0.493 145 P HA 0.111 nan 4.420 nan 0.000 0.265 145 P C 0.443 177.965 177.300 0.369 0.000 1.193 145 P CA 0.241 63.335 63.100 -0.010 0.000 0.765 145 P CB 0.855 32.556 31.700 0.001 0.000 0.823 146 S N 1.403 117.361 115.700 0.431 0.000 2.371 146 S HA -0.063 4.408 4.470 0.002 0.000 0.219 146 S C 0.511 175.420 174.600 0.516 0.000 1.040 146 S CA 0.733 59.204 58.200 0.452 0.000 0.958 146 S CB -0.784 62.691 63.200 0.459 0.000 0.860 146 S HN 0.729 nan 8.310 nan 0.000 0.487 147 H N 0.036 119.489 119.070 0.638 0.000 2.914 147 H HA 0.760 5.317 4.556 0.002 0.000 0.264 147 H C 0.442 176.200 175.328 0.717 0.000 1.433 147 H CA -0.076 56.321 56.048 0.581 0.000 1.342 147 H CB 0.333 30.446 29.762 0.585 0.000 1.582 147 H HN 0.170 nan 8.280 nan 0.000 0.525 148 A N 3.459 126.653 122.820 0.624 0.000 2.081 148 A HA 0.205 4.525 4.320 0.002 0.000 0.214 148 A C -0.012 178.020 177.584 0.746 0.000 1.158 148 A CA 0.272 52.715 52.037 0.675 0.000 0.724 148 A CB 0.043 19.403 19.000 0.600 0.000 0.826 148 A HN 0.626 nan 8.150 nan 0.000 0.463 149 F N -0.378 119.855 119.950 0.472 0.000 2.654 149 F HA 0.514 5.042 4.527 0.001 0.000 0.314 149 F C -1.993 174.005 175.800 0.330 0.000 1.116 149 F CA -2.260 55.935 58.000 0.326 0.000 1.017 149 F CB 0.904 40.013 39.000 0.180 0.000 1.285 149 F HN 0.173 nan 8.300 nan 0.000 0.448 150 F N 3.105 122.913 119.950 -0.236 0.000 2.613 150 F HA 0.740 5.268 4.527 0.001 0.000 0.310 150 F C -1.556 173.997 175.800 -0.411 0.000 1.085 150 F CA -0.871 56.986 58.000 -0.238 0.000 0.945 150 F CB 1.829 40.705 39.000 -0.207 0.000 1.298 150 F HN 0.714 nan 8.300 nan 0.000 0.455 151 Q N 2.185 121.858 119.800 -0.212 0.000 2.347 151 Q HA 0.591 4.932 4.340 0.002 0.000 0.271 151 Q C -2.169 173.687 176.000 -0.241 0.000 1.064 151 Q CA -0.620 55.059 55.803 -0.206 0.000 0.800 151 Q CB 2.242 30.945 28.738 -0.057 0.000 1.304 151 Q HN 0.727 nan 8.270 nan 0.000 0.438 152 F N 1.905 121.894 119.950 0.064 0.000 2.509 152 F HA 0.639 5.166 4.527 0.001 0.000 0.334 152 F C -0.627 175.286 175.800 0.188 0.000 1.060 152 F CA -0.496 57.581 58.000 0.130 0.000 0.997 152 F CB 1.353 40.411 39.000 0.096 0.000 1.271 152 F HN 0.553 nan 8.300 nan 0.000 0.488 153 Y N -0.150 120.287 120.300 0.229 0.000 2.565 153 Y HA 0.631 5.182 4.550 0.002 0.000 0.330 153 Y C -2.141 173.825 175.900 0.109 0.000 1.150 153 Y CA -1.179 56.994 58.100 0.122 0.000 1.055 153 Y CB 1.315 39.814 38.460 0.066 0.000 1.337 153 Y HN 0.355 nan 8.280 nan 0.000 0.457 154 V N 4.290 124.024 119.914 -0.300 0.000 2.588 154 V HA 0.972 5.093 4.120 0.002 0.000 0.304 154 V C -0.808 175.064 176.094 -0.369 0.000 1.042 154 V CA -0.157 62.027 62.300 -0.194 0.000 0.877 154 V CB 1.317 33.069 31.823 -0.119 0.000 0.996 154 V HN 1.033 nan 8.190 nan 0.000 0.425 155 A N 2.705 125.462 122.820 -0.106 0.000 2.488 155 A HA 0.695 5.016 4.320 0.002 0.000 0.295 155 A C -0.396 177.194 177.584 0.010 0.000 1.045 155 A CA -0.481 51.521 52.037 -0.059 0.000 0.703 155 A CB 1.067 20.124 19.000 0.095 0.000 1.271 155 A HN 0.845 nan 8.150 nan 0.000 0.400 156 D N 1.551 121.947 120.400 -0.006 0.000 2.708 156 D HA -0.192 4.449 4.640 0.002 0.000 0.236 156 D C 1.176 177.481 176.300 0.008 0.000 1.146 156 D CA 2.825 56.829 54.000 0.006 0.000 0.662 156 D CB -1.214 39.600 40.800 0.024 0.000 1.059 156 D HN 2.209 nan 8.370 nan 0.000 0.428 157 G N -0.644 108.154 108.800 -0.003 0.000 2.168 157 G HA2 -0.374 3.587 3.960 0.002 0.000 0.263 157 G HA3 -0.374 3.587 3.960 0.002 0.000 0.263 157 G C 0.271 175.179 174.900 0.014 0.000 0.977 157 G CA 0.901 46.001 45.100 0.001 0.000 0.659 157 G HN 0.501 nan 8.290 nan 0.000 0.533 158 K N -0.666 119.751 120.400 0.029 0.000 2.207 158 K HA 0.702 5.023 4.320 0.002 0.000 0.255 158 K C -0.561 176.086 176.600 0.079 0.000 0.941 158 K CA -1.057 55.259 56.287 0.049 0.000 0.825 158 K CB 2.127 34.666 32.500 0.065 0.000 1.119 158 K HN 0.099 nan 8.250 nan 0.000 0.430 159 L N 1.728 123.003 121.223 0.087 0.000 2.264 159 L HA 0.372 4.713 4.340 0.002 0.000 0.289 159 L C -0.841 176.151 176.870 0.203 0.000 1.044 159 L CA 0.429 55.360 54.840 0.150 0.000 0.807 159 L CB 1.334 43.469 42.059 0.127 0.000 1.192 159 L HN 0.513 nan 8.230 nan 0.000 0.425 160 S N 3.382 119.243 115.700 0.268 0.000 2.664 160 S HA 0.738 5.209 4.470 0.002 0.000 0.304 160 S C -1.301 173.439 174.600 0.233 0.000 1.099 160 S CA -0.586 57.755 58.200 0.235 0.000 1.003 160 S CB 1.646 64.962 63.200 0.193 0.000 1.092 160 S HN 0.837 nan 8.310 nan 0.000 0.525 161 C N 1.940 121.319 119.300 0.133 0.000 2.891 161 C HA 0.656 5.117 4.460 0.002 0.000 0.342 161 C C -1.298 173.666 174.990 -0.043 0.000 1.126 161 C CA -0.374 58.612 59.018 -0.053 0.000 1.322 161 C CB 0.992 28.646 27.740 -0.143 0.000 1.763 161 C HN 0.980 nan 8.230 nan 0.000 0.491 162 Q N 4.549 124.267 119.800 -0.137 0.000 2.333 162 Q HA 0.698 5.039 4.340 0.002 0.000 0.267 162 Q C -1.703 174.237 176.000 -0.101 0.000 1.012 162 Q CA -0.580 55.116 55.803 -0.178 0.000 0.824 162 Q CB 1.711 30.364 28.738 -0.142 0.000 1.290 162 Q HN 0.897 nan 8.270 nan 0.000 0.449 163 L N 4.722 125.844 121.223 -0.168 0.000 2.329 163 L HA 0.489 4.830 4.340 0.002 0.000 0.279 163 L C -1.752 175.043 176.870 -0.125 0.000 1.014 163 L CA -0.916 53.870 54.840 -0.091 0.000 0.814 163 L CB 1.387 43.346 42.059 -0.168 0.000 1.257 163 L HN 0.858 nan 8.230 nan 0.000 0.424 164 Y N 4.221 124.497 120.300 -0.041 0.000 2.369 164 Y HA 0.286 4.837 4.550 0.001 0.000 0.337 164 Y C -0.214 175.658 175.900 -0.046 0.000 0.961 164 Y CA -0.343 57.678 58.100 -0.132 0.000 1.186 164 Y CB 1.093 39.504 38.460 -0.082 0.000 1.139 164 Y HN 0.604 nan 8.280 nan 0.000 0.494 165 Q N 6.084 125.528 119.800 -0.594 0.000 2.431 165 Q HA 0.259 4.600 4.340 0.002 0.000 0.249 165 Q C 0.595 176.388 176.000 -0.344 0.000 1.025 165 Q CA -0.759 54.938 55.803 -0.177 0.000 0.835 165 Q CB 0.777 29.577 28.738 0.104 0.000 1.207 165 Q HN 0.915 nan 8.270 nan 0.000 0.490 166 R N 1.307 121.765 120.500 -0.070 0.000 2.189 166 R HA 0.096 4.437 4.340 0.002 0.000 0.218 166 R C 0.217 176.587 176.300 0.116 0.000 1.074 166 R CA 0.819 56.926 56.100 0.012 0.000 0.991 166 R CB 0.295 30.677 30.300 0.137 0.000 0.883 166 R HN 0.278 nan 8.270 nan 0.000 0.457 167 S N -0.859 114.958 115.700 0.194 0.000 2.619 167 S HA 0.511 4.982 4.470 0.002 0.000 0.280 167 S C -1.629 173.119 174.600 0.246 0.000 1.150 167 S CA -0.817 57.555 58.200 0.287 0.000 0.978 167 S CB 1.504 64.918 63.200 0.358 0.000 1.041 167 S HN 0.350 nan 8.310 nan 0.000 0.485 168 C N 4.629 123.966 119.300 0.063 0.000 2.397 168 C HA 0.586 5.047 4.460 0.002 0.000 0.325 168 C C -0.762 173.929 174.990 -0.500 0.000 1.201 168 C CA -0.630 58.374 59.018 -0.022 0.000 1.377 168 C CB 0.675 28.538 27.740 0.205 0.000 2.038 168 C HN 0.953 nan 8.230 nan 0.000 0.457 169 D N 4.523 124.872 120.400 -0.084 0.000 2.422 169 D HA 0.140 4.781 4.640 0.002 0.000 0.227 169 D C 1.077 177.440 176.300 0.104 0.000 1.190 169 D CA 0.130 54.182 54.000 0.087 0.000 0.905 169 D CB 1.254 42.294 40.800 0.399 0.000 1.034 169 D HN 0.459 nan 8.370 nan 0.000 0.507 170 V N 4.474 124.408 119.914 0.034 0.000 2.343 170 V HA -0.213 3.908 4.120 0.002 0.000 0.247 170 V C 1.979 178.193 176.094 0.200 0.000 1.051 170 V CA 1.432 63.763 62.300 0.052 0.000 1.036 170 V CB -0.705 31.085 31.823 -0.055 0.000 0.654 170 V HN 0.581 nan 8.190 nan 0.000 0.451 171 F N -0.522 119.512 119.950 0.140 0.000 2.187 171 F HA -0.032 4.496 4.527 0.001 0.000 0.295 171 F C 1.896 177.728 175.800 0.054 0.000 1.091 171 F CA 1.479 59.546 58.000 0.112 0.000 1.308 171 F CB 0.075 39.086 39.000 0.019 0.000 1.030 171 F HN 0.088 nan 8.300 nan 0.000 0.487 172 L N -0.355 120.900 121.223 0.054 0.000 2.286 172 L HA 0.373 4.714 4.340 0.002 0.000 0.203 172 L C 2.272 179.124 176.870 -0.031 0.000 1.068 172 L CA 1.741 56.542 54.840 -0.065 0.000 0.811 172 L CB -0.906 41.233 42.059 0.133 0.000 0.989 172 L HN 0.177 nan 8.230 nan 0.000 0.467 173 G N -1.190 107.647 108.800 0.063 0.000 2.486 173 G HA2 -0.106 3.854 3.960 0.002 0.000 0.210 173 G HA3 -0.106 3.854 3.960 0.002 0.000 0.210 173 G C 1.440 176.384 174.900 0.073 0.000 1.168 173 G CA 0.513 45.648 45.100 0.059 0.000 0.820 173 G HN 0.255 nan 8.290 nan 0.000 0.544 174 L N 1.887 123.139 121.223 0.048 0.000 2.051 174 L HA -0.019 4.322 4.340 0.002 0.000 0.214 174 L C -0.066 176.720 176.870 -0.141 0.000 1.076 174 L CA 2.107 56.927 54.840 -0.033 0.000 0.758 174 L CB -0.954 41.074 42.059 -0.051 0.000 0.890 174 L HN 0.113 nan 8.230 nan 0.000 0.433 175 P HA -0.184 nan 4.420 nan 0.000 0.217 175 P C 1.612 178.789 177.300 -0.204 0.000 1.150 175 P CA 1.362 64.240 63.100 -0.370 0.000 0.832 175 P CB -0.175 31.256 31.700 -0.449 0.000 0.787 176 F N 0.544 120.367 119.950 -0.212 0.000 2.206 176 F HA -0.082 4.446 4.527 0.002 0.000 0.298 176 F C 1.657 177.373 175.800 -0.140 0.000 1.090 176 F CA 1.487 59.395 58.000 -0.153 0.000 1.323 176 F CB -0.825 38.115 39.000 -0.100 0.000 1.028 176 F HN -0.122 nan 8.300 nan 0.000 0.492 177 N N 0.240 119.037 118.700 0.161 0.000 2.171 177 N HA -0.122 4.619 4.740 0.002 0.000 0.184 177 N C 1.900 177.412 175.510 0.003 0.000 1.021 177 N CA 1.548 54.676 53.050 0.130 0.000 0.854 177 N CB -0.150 38.474 38.487 0.229 0.000 0.994 177 N HN 0.245 nan 8.380 nan 0.000 0.426 178 I N 1.189 121.666 120.570 -0.155 0.000 2.179 178 I HA -0.225 3.946 4.170 0.002 0.000 0.242 178 I C 2.488 178.266 176.117 -0.565 0.000 1.088 178 I CA 0.900 61.977 61.300 -0.371 0.000 1.357 178 I CB -0.364 37.330 38.000 -0.509 0.000 1.051 178 I HN 0.164 nan 8.210 nan 0.000 0.409 179 A N -0.345 122.197 122.820 -0.464 0.000 1.933 179 A HA -0.230 4.091 4.320 0.002 0.000 0.218 179 A C 2.477 179.877 177.584 -0.307 0.000 1.175 179 A CA 2.133 53.923 52.037 -0.412 0.000 0.628 179 A CB -0.780 18.073 19.000 -0.244 0.000 0.814 179 A HN 0.390 nan 8.150 nan 0.000 0.444 180 S N -1.656 113.844 115.700 -0.333 0.000 2.359 180 S HA -0.192 4.279 4.470 0.002 0.000 0.224 180 S C 1.891 176.242 174.600 -0.415 0.000 1.035 180 S CA 1.751 59.748 58.200 -0.340 0.000 1.018 180 S CB -0.500 62.527 63.200 -0.288 0.000 0.876 180 S HN 0.634 nan 8.310 nan 0.000 0.448 181 Y N 1.347 121.396 120.300 -0.419 0.000 2.263 181 Y HA 0.104 4.655 4.550 0.002 0.000 0.292 181 Y C 2.649 178.252 175.900 -0.496 0.000 1.130 181 Y CA 0.833 58.628 58.100 -0.508 0.000 1.179 181 Y CB -0.630 37.379 38.460 -0.750 0.000 0.998 181 Y HN 0.360 nan 8.280 nan 0.000 0.532 182 A N -0.480 122.024 122.820 -0.527 0.000 1.972 182 A HA -0.166 4.155 4.320 0.002 0.000 0.219 182 A C 2.096 179.709 177.584 0.049 0.000 1.169 182 A CA 1.382 53.226 52.037 -0.322 0.000 0.635 182 A CB -0.887 17.716 19.000 -0.662 0.000 0.810 182 A HN 0.394 nan 8.150 nan 0.000 0.446 183 L N -0.920 120.335 121.223 0.054 0.000 2.093 183 L HA -0.083 4.258 4.340 0.002 0.000 0.208 183 L C 2.258 179.134 176.870 0.010 0.000 1.085 183 L CA 1.599 56.480 54.840 0.068 0.000 0.755 183 L CB -0.668 41.297 42.059 -0.156 0.000 0.904 183 L HN 0.403 nan 8.230 nan 0.000 0.435 184 L N -1.331 119.861 121.223 -0.051 0.000 2.017 184 L HA -0.162 4.179 4.340 0.002 0.000 0.208 184 L C 2.410 179.348 176.870 0.113 0.000 1.073 184 L CA 1.730 56.571 54.840 -0.000 0.000 0.745 184 L CB -0.730 41.317 42.059 -0.020 0.000 0.894 184 L HN 0.074 nan 8.230 nan 0.000 0.432 185 V N -0.399 119.614 119.914 0.165 0.000 2.407 185 V HA -0.330 3.791 4.120 0.002 0.000 0.248 185 V C 2.569 178.730 176.094 0.113 0.000 1.055 185 V CA 1.981 64.410 62.300 0.215 0.000 1.049 185 V CB -0.992 30.950 31.823 0.198 0.000 0.662 185 V HN 0.577 nan 8.190 nan 0.000 0.455 186 H N -0.816 118.304 119.070 0.084 0.000 2.389 186 H HA -0.087 4.470 4.556 0.002 0.000 0.299 186 H C 2.384 177.735 175.328 0.038 0.000 1.081 186 H CA 1.973 58.070 56.048 0.082 0.000 1.345 186 H CB 0.003 29.833 29.762 0.113 0.000 1.393 186 H HN 0.393 nan 8.280 nan 0.000 0.520 187 M N -0.304 119.343 119.600 0.078 0.000 2.099 187 M HA -0.165 4.316 4.480 0.002 0.000 0.262 187 M C 2.579 178.866 176.300 -0.021 0.000 1.067 187 M CA 1.447 56.679 55.300 -0.113 0.000 1.124 187 M CB -0.134 32.227 32.600 -0.398 0.000 1.353 187 M HN 0.163 nan 8.290 nan 0.000 0.410 188 M N -0.081 119.507 119.600 -0.021 0.000 2.117 188 M HA -0.140 4.341 4.480 0.002 0.000 0.262 188 M C 2.532 178.812 176.300 -0.035 0.000 1.065 188 M CA 1.766 57.028 55.300 -0.065 0.000 1.114 188 M CB -0.860 31.648 32.600 -0.154 0.000 1.361 188 M HN 0.394 nan 8.290 nan 0.000 0.408 189 A N -0.165 122.654 122.820 -0.000 0.000 1.902 189 A HA -0.228 4.093 4.320 0.002 0.000 0.217 189 A C 2.065 179.660 177.584 0.018 0.000 1.181 189 A CA 1.768 53.805 52.037 -0.001 0.000 0.623 189 A CB -0.853 18.136 19.000 -0.018 0.000 0.818 189 A HN 0.580 nan 8.150 nan 0.000 0.443 190 Q N -1.033 118.799 119.800 0.054 0.000 2.061 190 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 190 Q C 2.172 178.212 176.000 0.066 0.000 0.984 190 Q CA 1.713 57.566 55.803 0.084 0.000 0.846 190 Q CB -0.143 28.692 28.738 0.163 0.000 0.902 190 Q HN 0.624 nan 8.270 nan 0.000 0.421 191 Q N -0.811 119.031 119.800 0.070 0.000 2.226 191 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 191 Q C 1.655 177.652 176.000 -0.005 0.000 0.975 191 Q CA 0.971 56.793 55.803 0.033 0.000 0.866 191 Q CB -0.009 28.741 28.738 0.020 0.000 0.915 191 Q HN 0.456 nan 8.270 nan 0.000 0.440 192 C N 1.032 120.322 119.300 -0.017 0.000 2.688 192 C HA 0.137 4.598 4.460 0.002 0.000 0.297 192 C C 0.014 174.994 174.990 -0.015 0.000 1.308 192 C CA -0.803 58.198 59.018 -0.028 0.000 1.726 192 C CB -0.720 26.990 27.740 -0.050 0.000 1.982 192 C HN 0.447 nan 8.230 nan 0.000 0.604 193 D N 1.172 121.570 120.400 -0.003 0.000 2.708 193 D HA -0.155 4.486 4.640 0.002 0.000 0.236 193 D C -0.151 176.148 176.300 -0.001 0.000 1.146 193 D CA 0.849 54.850 54.000 0.001 0.000 0.662 193 D CB -0.869 39.929 40.800 -0.003 0.000 1.059 193 D HN 0.494 nan 8.370 nan 0.000 0.428 194 L N -0.168 121.055 121.223 0.000 0.000 2.304 194 L HA 0.385 4.726 4.340 0.002 0.000 0.268 194 L C 1.017 177.889 176.870 0.003 0.000 1.010 194 L CA -0.909 53.931 54.840 0.001 0.000 0.813 194 L CB 1.380 43.438 42.059 -0.000 0.000 1.315 194 L HN -0.205 nan 8.230 nan 0.000 0.445 195 E N 0.467 120.670 120.200 0.005 0.000 2.250 195 E HA 0.335 4.686 4.350 0.002 0.000 0.265 195 E C -0.820 175.769 176.600 -0.018 0.000 1.033 195 E CA -0.599 55.800 56.400 -0.001 0.000 0.888 195 E CB 2.038 31.745 29.700 0.012 0.000 1.151 195 E HN 0.312 nan 8.360 nan 0.000 0.412 196 V N -1.073 118.801 119.914 -0.066 0.000 2.686 196 V HA 0.658 4.779 4.120 0.002 0.000 0.295 196 V C 0.597 176.692 176.094 0.003 0.000 1.055 196 V CA 0.116 62.360 62.300 -0.093 0.000 1.050 196 V CB 0.887 32.532 31.823 -0.296 0.000 0.984 196 V HN 0.684 nan 8.190 nan 0.000 0.482 197 G N 2.871 111.702 108.800 0.051 0.000 3.271 197 G HA2 0.422 4.383 3.960 0.002 0.000 0.174 197 G HA3 0.422 4.383 3.960 0.002 0.000 0.174 197 G C -0.710 174.255 174.900 0.108 0.000 1.385 197 G CA -0.454 44.699 45.100 0.089 0.000 0.979 197 G HN 0.729 nan 8.290 nan 0.000 0.610 198 D N -0.283 120.191 120.400 0.124 0.000 2.181 198 D HA 0.398 5.039 4.640 0.002 0.000 0.248 198 D C -1.321 175.107 176.300 0.213 0.000 1.020 198 D CA -0.267 53.819 54.000 0.142 0.000 0.891 198 D CB 2.286 43.127 40.800 0.068 0.000 1.187 198 D HN 0.049 nan 8.370 nan 0.000 0.443 199 F N 2.072 122.104 119.950 0.138 0.000 2.371 199 F HA 0.294 4.822 4.527 0.002 0.000 0.363 199 F C -0.797 175.133 175.800 0.217 0.000 1.122 199 F CA -0.824 57.273 58.000 0.161 0.000 1.129 199 F CB 0.637 39.734 39.000 0.161 0.000 1.173 199 F HN -0.049 nan 8.300 nan 0.000 0.489 200 V N 7.350 126.959 119.914 -0.508 0.000 2.364 200 V HA 0.066 4.187 4.120 0.002 0.000 0.272 200 V C -0.725 174.943 176.094 -0.710 0.000 1.036 200 V CA -0.641 61.372 62.300 -0.479 0.000 0.880 200 V CB 0.570 32.221 31.823 -0.288 0.000 0.991 200 V HN 0.814 nan 8.190 nan 0.000 0.460 201 W N 4.951 125.874 121.300 -0.629 0.000 2.391 201 W HA 0.606 5.267 4.660 0.001 0.000 0.311 201 W C -0.019 176.380 176.519 -0.200 0.000 1.087 201 W CA -0.067 57.039 57.345 -0.397 0.000 1.209 201 W CB 1.459 30.894 29.460 -0.042 0.000 1.273 201 W HN 0.512 nan 8.180 nan 0.000 0.482 202 T N 4.893 118.840 114.554 -1.011 0.000 2.841 202 T HA 0.633 4.984 4.350 0.002 0.000 0.283 202 T C -0.075 173.664 174.700 -1.601 0.000 1.000 202 T CA -0.475 61.057 62.100 -0.947 0.000 0.977 202 T CB 1.391 69.954 68.868 -0.508 0.000 0.979 202 T HN 0.585 nan 8.240 nan 0.000 0.446 203 G N 0.645 108.639 108.800 -1.343 0.000 2.454 203 G HA2 0.652 4.613 3.960 0.002 0.000 0.329 203 G HA3 0.652 4.613 3.960 0.002 0.000 0.329 203 G C 0.363 174.814 174.900 -0.747 0.000 1.177 203 G CA -0.477 43.971 45.100 -1.088 0.000 0.951 203 G HN 0.829 nan 8.290 nan 0.000 0.485 204 G N -0.787 107.665 108.800 -0.579 0.000 2.754 204 G HA2 0.224 4.185 3.960 0.002 0.000 0.210 204 G HA3 0.224 4.185 3.960 0.002 0.000 0.210 204 G C -0.276 174.654 174.900 0.050 0.000 2.092 204 G CA -0.006 44.882 45.100 -0.354 0.000 0.766 204 G HN 0.555 nan 8.290 nan 0.000 0.745 205 D N 1.687 122.278 120.400 0.319 0.000 2.359 205 D HA 0.288 4.929 4.640 0.002 0.000 0.250 205 D C -0.609 175.880 176.300 0.315 0.000 1.264 205 D CA 0.268 54.506 54.000 0.396 0.000 0.911 205 D CB 0.195 41.202 40.800 0.344 0.000 1.056 205 D HN -0.015 nan 8.370 nan 0.000 0.499 206 T N 5.602 120.284 114.554 0.214 0.000 2.788 206 T HA 0.295 4.646 4.350 0.002 0.000 0.296 206 T C -0.194 174.529 174.700 0.038 0.000 1.009 206 T CA -0.739 61.393 62.100 0.054 0.000 0.949 206 T CB 0.733 69.671 68.868 0.116 0.000 0.946 206 T HN 0.415 nan 8.240 nan 0.000 0.453 207 H N 1.877 120.953 119.070 0.011 0.000 2.895 207 H HA 0.591 5.148 4.556 0.002 0.000 0.373 207 H C -1.590 173.685 175.328 -0.089 0.000 1.174 207 H CA -1.335 54.668 56.048 -0.075 0.000 1.144 207 H CB 1.193 30.850 29.762 -0.176 0.000 1.793 207 H HN 0.344 nan 8.280 nan 0.000 0.551 208 L N 2.548 123.791 121.223 0.034 0.000 2.296 208 L HA 0.266 4.606 4.340 0.002 0.000 0.286 208 L C -0.644 176.216 176.870 -0.018 0.000 1.023 208 L CA -0.948 53.931 54.840 0.066 0.000 0.812 208 L CB 0.764 42.857 42.059 0.057 0.000 1.223 208 L HN 0.475 nan 8.230 nan 0.000 0.421 209 Y N 1.017 121.347 120.300 0.050 0.000 2.411 209 Y HA -0.071 4.480 4.550 0.002 0.000 0.333 209 Y C 1.769 177.580 175.900 -0.148 0.000 1.186 209 Y CA 0.363 58.382 58.100 -0.135 0.000 1.381 209 Y CB 1.175 39.352 38.460 -0.472 0.000 1.273 209 Y HN 0.724 nan 8.280 nan 0.000 0.546 210 S N 0.359 116.096 115.700 0.063 0.000 2.474 210 S HA -0.200 4.271 4.470 0.002 0.000 0.235 210 S C 1.137 175.745 174.600 0.013 0.000 0.997 210 S CA 1.090 59.310 58.200 0.034 0.000 0.949 210 S CB -0.456 62.764 63.200 0.034 0.000 0.766 210 S HN 0.826 nan 8.310 nan 0.000 0.517 211 N N 0.866 119.550 118.700 -0.027 0.000 2.434 211 N HA -0.008 4.733 4.740 0.002 0.000 0.196 211 N C 0.529 176.057 175.510 0.030 0.000 1.183 211 N CA 0.304 53.343 53.050 -0.018 0.000 0.849 211 N CB -1.020 37.452 38.487 -0.025 0.000 0.992 211 N HN 0.717 nan 8.380 nan 0.000 0.460 212 H N -1.110 117.938 119.070 -0.038 0.000 2.755 212 H HA 0.296 4.853 4.556 0.001 0.000 0.273 212 H C 1.241 176.418 175.328 -0.252 0.000 1.055 212 H CA -0.502 55.403 56.048 -0.239 0.000 1.191 212 H CB 0.518 30.133 29.762 -0.245 0.000 1.536 212 H HN 0.018 nan 8.280 nan 0.000 0.529 213 M N 0.834 120.442 119.600 0.013 0.000 2.065 213 M HA -0.167 4.314 4.480 0.002 0.000 0.259 213 M C 1.210 177.565 176.300 0.091 0.000 1.069 213 M CA 1.483 56.810 55.300 0.045 0.000 1.110 213 M CB -0.494 32.167 32.600 0.103 0.000 1.328 213 M HN 0.309 nan 8.290 nan 0.000 0.405 214 D N -0.067 120.367 120.400 0.057 0.000 2.144 214 D HA -0.143 4.498 4.640 0.002 0.000 0.199 214 D C 2.134 178.436 176.300 0.003 0.000 0.984 214 D CA 1.047 55.086 54.000 0.064 0.000 0.834 214 D CB -0.295 40.522 40.800 0.028 0.000 0.955 214 D HN 0.352 nan 8.370 nan 0.000 0.465 215 Q N -0.033 119.689 119.800 -0.130 0.000 2.084 215 Q HA -0.068 4.273 4.340 0.002 0.000 0.202 215 Q C 2.244 178.164 176.000 -0.132 0.000 0.978 215 Q CA 1.464 57.140 55.803 -0.212 0.000 0.844 215 Q CB -0.654 27.708 28.738 -0.627 0.000 0.898 215 Q HN 0.184 nan 8.270 nan 0.000 0.426 216 T N -0.359 114.068 114.554 -0.212 0.000 2.684 216 T HA -0.169 4.182 4.350 0.002 0.000 0.267 216 T C 1.327 175.948 174.700 -0.131 0.000 1.036 216 T CA 1.779 63.817 62.100 -0.104 0.000 1.148 216 T CB -0.354 68.404 68.868 -0.182 0.000 0.863 216 T HN 0.429 nan 8.240 nan 0.000 0.436 217 H N 0.018 119.085 119.070 -0.005 0.000 2.428 217 H HA 0.114 4.671 4.556 0.002 0.000 0.296 217 H C 2.056 177.386 175.328 0.004 0.000 1.062 217 H CA 0.760 56.807 56.048 -0.002 0.000 1.350 217 H CB -0.189 29.567 29.762 -0.009 0.000 1.403 217 H HN 0.094 nan 8.280 nan 0.000 0.533 218 L N 0.836 122.126 121.223 0.111 0.000 2.012 218 L HA -0.234 4.107 4.340 0.002 0.000 0.210 218 L C 2.318 179.218 176.870 0.050 0.000 1.073 218 L CA 1.779 56.662 54.840 0.071 0.000 0.748 218 L CB -0.582 41.514 42.059 0.062 0.000 0.891 218 L HN 0.273 nan 8.230 nan 0.000 0.431 219 Q N -0.761 119.082 119.800 0.072 0.000 2.061 219 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 219 Q C 2.259 178.264 176.000 0.008 0.000 0.984 219 Q CA 2.044 57.884 55.803 0.062 0.000 0.846 219 Q CB -0.256 28.583 28.738 0.169 0.000 0.902 219 Q HN 0.603 nan 8.270 nan 0.000 0.421 220 L N 0.662 121.893 121.223 0.013 0.000 2.353 220 L HA -0.137 4.204 4.340 0.002 0.000 0.220 220 L C 2.263 179.137 176.870 0.006 0.000 1.133 220 L CA 1.035 55.876 54.840 0.001 0.000 0.798 220 L CB -0.317 41.742 42.059 -0.001 0.000 0.922 220 L HN 0.289 nan 8.230 nan 0.000 0.445 221 S N -1.045 114.659 115.700 0.007 0.000 2.603 221 S HA 0.058 4.529 4.470 0.002 0.000 0.220 221 S C 0.865 175.437 174.600 -0.048 0.000 0.967 221 S CA -0.318 57.881 58.200 -0.003 0.000 0.920 221 S CB -0.024 63.184 63.200 0.013 0.000 0.773 221 S HN 0.327 nan 8.310 nan 0.000 0.529 222 R N 1.144 121.573 120.500 -0.119 0.000 2.598 222 R HA 0.487 4.828 4.340 0.002 0.000 0.279 222 R C -0.565 175.634 176.300 -0.169 0.000 0.984 222 R CA -0.726 55.214 56.100 -0.268 0.000 0.999 222 R CB 0.659 30.553 30.300 -0.678 0.000 1.114 222 R HN 0.194 nan 8.270 nan 0.000 0.493 223 E N 2.577 122.735 120.200 -0.069 0.000 2.283 223 E HA 0.208 4.559 4.350 0.002 0.000 0.278 223 E C -2.238 174.451 176.600 0.149 0.000 1.027 223 E CA -2.129 54.308 56.400 0.062 0.000 0.843 223 E CB 1.143 30.913 29.700 0.117 0.000 1.062 223 E HN 0.244 nan 8.360 nan 0.000 0.401 224 P HA 0.021 nan 4.420 nan 0.000 0.265 224 P C -0.022 177.362 177.300 0.141 0.000 1.193 224 P CA 0.310 63.488 63.100 0.129 0.000 0.765 224 P CB 0.625 32.386 31.700 0.103 0.000 0.823 225 R N 3.837 124.419 120.500 0.136 0.000 2.541 225 R HA 0.465 4.806 4.340 0.002 0.000 0.254 225 R C -2.177 174.166 176.300 0.072 0.000 1.130 225 R CA -1.821 54.324 56.100 0.073 0.000 1.152 225 R CB -0.896 29.407 30.300 0.004 0.000 1.222 225 R HN 0.312 nan 8.270 nan 0.000 0.579 226 P HA 0.118 nan 4.420 nan 0.000 0.271 226 P C -0.291 177.062 177.300 0.088 0.000 1.216 226 P CA -0.059 63.080 63.100 0.065 0.000 0.771 226 P CB 0.338 32.067 31.700 0.048 0.000 0.864 227 L N 5.540 126.823 121.223 0.100 0.000 2.540 227 L HA 0.092 4.433 4.340 0.002 0.000 0.276 227 L C -1.311 175.638 176.870 0.131 0.000 1.212 227 L CA -1.396 53.517 54.840 0.122 0.000 0.893 227 L CB -0.393 41.732 42.059 0.109 0.000 1.138 227 L HN 0.335 nan 8.230 nan 0.000 0.491 228 P HA 0.031 nan 4.420 nan 0.000 0.278 228 P C -1.324 176.036 177.300 0.101 0.000 1.270 228 P CA -0.122 63.057 63.100 0.131 0.000 0.800 228 P CB 0.376 32.143 31.700 0.111 0.000 1.142 229 K N -0.182 120.240 120.400 0.037 0.000 2.427 229 K HA 0.550 4.871 4.320 0.002 0.000 0.252 229 K C -1.052 175.497 176.600 -0.085 0.000 0.931 229 K CA -1.116 55.186 56.287 0.025 0.000 0.793 229 K CB 1.664 34.183 32.500 0.031 0.000 1.211 229 K HN 0.283 nan 8.250 nan 0.000 0.426 230 L N 3.005 124.158 121.223 -0.116 0.000 2.275 230 L HA 0.433 4.774 4.340 0.002 0.000 0.288 230 L C -1.006 175.764 176.870 -0.166 0.000 1.046 230 L CA -0.581 54.087 54.840 -0.287 0.000 0.805 230 L CB 0.678 42.412 42.059 -0.541 0.000 1.193 230 L HN 0.541 nan 8.230 nan 0.000 0.426 231 I N 6.925 127.407 120.570 -0.147 0.000 2.389 231 I HA 0.349 4.520 4.170 0.002 0.000 0.288 231 I C -0.141 175.910 176.117 -0.109 0.000 0.999 231 I CA -0.386 60.860 61.300 -0.091 0.000 1.129 231 I CB 1.375 39.328 38.000 -0.078 0.000 1.288 231 I HN 0.563 nan 8.210 nan 0.000 0.444 232 I N 6.465 126.983 120.570 -0.087 0.000 2.336 232 I HA 0.261 4.432 4.170 0.002 0.000 0.292 232 I C 1.129 177.169 176.117 -0.129 0.000 0.991 232 I CA -0.374 60.834 61.300 -0.153 0.000 1.227 232 I CB 1.349 39.311 38.000 -0.063 0.000 1.366 232 I HN 0.515 nan 8.210 nan 0.000 0.466 233 K N 4.795 125.089 120.400 -0.177 0.000 2.379 233 K HA 0.182 4.503 4.320 0.002 0.000 0.194 233 K C 0.553 177.082 176.600 -0.118 0.000 1.031 233 K CA 0.225 56.434 56.287 -0.129 0.000 1.037 233 K CB 0.547 32.968 32.500 -0.132 0.000 0.824 233 K HN 0.475 nan 8.250 nan 0.000 0.516 234 R N 0.790 121.202 120.500 -0.147 0.000 2.774 234 R HA 0.228 4.569 4.340 0.002 0.000 0.272 234 R C -1.677 174.526 176.300 -0.161 0.000 1.000 234 R CA -0.725 55.287 56.100 -0.147 0.000 0.906 234 R CB 1.496 31.689 30.300 -0.178 0.000 1.227 234 R HN -0.228 nan 8.270 nan 0.000 0.468 235 K N 3.896 124.206 120.400 -0.149 0.000 2.419 235 K HA 0.376 4.697 4.320 0.002 0.000 0.244 235 K C -2.263 174.204 176.600 -0.222 0.000 1.045 235 K CA -1.920 54.277 56.287 -0.150 0.000 1.004 235 K CB 1.118 33.577 32.500 -0.068 0.000 1.376 235 K HN 0.373 nan 8.250 nan 0.000 0.460 236 P HA 0.064 nan 4.420 nan 0.000 0.272 236 P C 0.240 177.409 177.300 -0.218 0.000 1.230 236 P CA -0.167 62.712 63.100 -0.367 0.000 0.788 236 P CB 0.999 32.322 31.700 -0.629 0.000 0.949 237 E N 0.346 120.468 120.200 -0.130 0.000 2.153 237 E HA -0.088 4.263 4.350 0.002 0.000 0.194 237 E C 0.490 177.068 176.600 -0.038 0.000 0.988 237 E CA 1.009 57.372 56.400 -0.062 0.000 0.811 237 E CB 0.063 29.746 29.700 -0.029 0.000 0.746 237 E HN 0.576 nan 8.360 nan 0.000 0.466 238 S N -1.863 113.814 115.700 -0.038 0.000 2.685 238 S HA 0.233 4.704 4.470 0.002 0.000 0.282 238 S C 0.547 175.128 174.600 -0.032 0.000 1.159 238 S CA -0.729 57.461 58.200 -0.017 0.000 0.833 238 S CB 0.765 64.014 63.200 0.082 0.000 1.151 238 S HN 0.020 nan 8.310 nan 0.000 0.485 239 I N 0.235 120.712 120.570 -0.154 0.000 2.614 239 I HA 0.171 4.342 4.170 0.002 0.000 0.258 239 I C 0.715 176.754 176.117 -0.130 0.000 1.189 239 I CA 0.776 62.004 61.300 -0.119 0.000 1.462 239 I CB -0.768 36.977 38.000 -0.424 0.000 1.092 239 I HN 0.651 nan 8.210 nan 0.000 0.442 240 F N -0.011 120.066 119.950 0.211 0.000 2.797 240 F HA 0.144 4.672 4.527 0.002 0.000 0.302 240 F C 1.288 177.181 175.800 0.156 0.000 1.130 240 F CA 0.083 58.191 58.000 0.179 0.000 1.387 240 F CB -0.475 38.596 39.000 0.119 0.000 1.107 240 F HN 0.096 nan 8.300 nan 0.000 0.577 241 D N -1.772 118.766 120.400 0.231 0.000 2.479 241 D HA 0.034 4.675 4.640 0.002 0.000 0.218 241 D C -0.040 176.281 176.300 0.036 0.000 1.177 241 D CA -0.053 54.012 54.000 0.109 0.000 0.830 241 D CB -0.090 40.719 40.800 0.016 0.000 1.014 241 D HN 0.104 nan 8.370 nan 0.000 0.503 242 Y N 1.385 121.751 120.300 0.109 0.000 2.457 242 Y HA 0.149 4.700 4.550 0.001 0.000 0.341 242 Y C 1.365 177.358 175.900 0.155 0.000 1.240 242 Y CA 0.435 58.602 58.100 0.112 0.000 1.437 242 Y CB 0.735 39.337 38.460 0.237 0.000 1.328 242 Y HN -0.390 nan 8.280 nan 0.000 0.588 243 R N 1.324 121.974 120.500 0.250 0.000 2.892 243 R HA 0.228 4.569 4.340 0.002 0.000 0.265 243 R C 0.480 176.988 176.300 0.347 0.000 1.025 243 R CA -0.850 55.408 56.100 0.264 0.000 0.982 243 R CB 0.888 31.284 30.300 0.160 0.000 1.185 243 R HN 0.706 nan 8.270 nan 0.000 0.484 244 F N 2.177 122.247 119.950 0.200 0.000 2.126 244 F HA -0.200 4.328 4.527 0.002 0.000 0.299 244 F C 1.924 177.820 175.800 0.160 0.000 1.096 244 F CA 2.149 60.232 58.000 0.138 0.000 1.255 244 F CB 0.177 39.156 39.000 -0.035 0.000 0.997 244 F HN 0.664 nan 8.300 nan 0.000 0.479 245 E N -0.976 119.322 120.200 0.164 0.000 2.511 245 E HA -0.136 4.215 4.350 0.002 0.000 0.196 245 E C 0.879 177.412 176.600 -0.111 0.000 1.066 245 E CA 0.813 57.221 56.400 0.012 0.000 0.871 245 E CB -0.542 29.235 29.700 0.127 0.000 0.863 245 E HN 0.398 nan 8.360 nan 0.000 0.520 246 D N 0.343 120.624 120.400 -0.198 0.000 2.347 246 D HA 0.012 4.653 4.640 0.002 0.000 0.215 246 D C -0.532 175.421 176.300 -0.577 0.000 0.976 246 D CA 0.506 54.263 54.000 -0.406 0.000 0.884 246 D CB -0.010 40.457 40.800 -0.554 0.000 0.915 246 D HN 0.188 nan 8.370 nan 0.000 0.526 247 F N 1.275 121.084 119.950 -0.235 0.000 2.411 247 F HA 0.329 4.857 4.527 0.002 0.000 0.352 247 F C 0.780 176.376 175.800 -0.340 0.000 1.123 247 F CA -0.581 57.233 58.000 -0.312 0.000 1.044 247 F CB 1.345 40.094 39.000 -0.417 0.000 1.135 247 F HN -0.408 nan 8.300 nan 0.000 0.461 248 E N 3.533 123.650 120.200 -0.139 0.000 2.293 248 E HA 0.447 4.798 4.350 0.002 0.000 0.270 248 E C -0.981 175.493 176.600 -0.209 0.000 0.879 248 E CA -0.611 55.690 56.400 -0.166 0.000 0.756 248 E CB 3.085 32.711 29.700 -0.123 0.000 1.208 248 E HN 0.317 nan 8.360 nan 0.000 0.428 249 I N 2.296 122.734 120.570 -0.220 0.000 2.377 249 I HA 0.263 4.434 4.170 0.002 0.000 0.293 249 I C 0.238 176.285 176.117 -0.115 0.000 0.987 249 I CA -0.475 60.681 61.300 -0.240 0.000 1.185 249 I CB 1.324 39.125 38.000 -0.331 0.000 1.341 249 I HN 0.286 nan 8.210 nan 0.000 0.455 250 E N 3.104 123.257 120.200 -0.079 0.000 2.227 250 E HA 0.515 4.866 4.350 0.002 0.000 0.268 250 E C 0.579 177.192 176.600 0.021 0.000 0.907 250 E CA -0.338 56.049 56.400 -0.022 0.000 0.786 250 E CB 2.033 31.720 29.700 -0.022 0.000 1.191 250 E HN 0.796 nan 8.360 nan 0.000 0.411 251 G N 2.173 110.997 108.800 0.040 0.000 2.143 251 G HA2 -0.320 3.641 3.960 0.002 0.000 0.248 251 G HA3 -0.320 3.641 3.960 0.002 0.000 0.248 251 G C -0.264 174.703 174.900 0.111 0.000 0.991 251 G CA 0.419 45.552 45.100 0.056 0.000 0.689 251 G HN 0.421 nan 8.290 nan 0.000 0.522 252 Y N 1.527 121.807 120.300 -0.034 0.000 2.539 252 Y HA 0.518 5.069 4.550 0.002 0.000 0.352 252 Y C 0.010 175.886 175.900 -0.039 0.000 1.004 252 Y CA -1.391 56.687 58.100 -0.037 0.000 1.278 252 Y CB 0.993 39.420 38.460 -0.053 0.000 1.136 252 Y HN 0.140 nan 8.280 nan 0.000 0.528 253 D N 8.987 129.244 120.400 -0.238 0.000 2.441 253 D HA 0.311 4.952 4.640 0.002 0.000 0.287 253 D C -2.951 173.096 176.300 -0.423 0.000 1.198 253 D CA -1.992 51.827 54.000 -0.302 0.000 0.894 253 D CB 0.823 41.529 40.800 -0.158 0.000 1.070 253 D HN 0.262 nan 8.370 nan 0.000 0.499 254 P HA 0.190 nan 4.420 nan 0.000 0.278 254 P C 0.068 177.201 177.300 -0.280 0.000 1.266 254 P CA -0.402 62.406 63.100 -0.486 0.000 0.807 254 P CB 1.258 32.544 31.700 -0.691 0.000 1.094 255 H N -0.300 118.678 119.070 -0.153 0.000 2.598 255 H HA 0.189 4.746 4.556 0.002 0.000 0.371 255 H C -1.793 173.485 175.328 -0.083 0.000 1.468 255 H CA -1.039 54.958 56.048 -0.084 0.000 1.454 255 H CB -0.665 29.074 29.762 -0.037 0.000 1.579 255 H HN 0.308 nan 8.280 nan 0.000 0.611 256 P HA 0.028 nan 4.420 nan 0.000 0.271 256 P C 0.199 177.524 177.300 0.041 0.000 1.218 256 P CA -0.186 62.938 63.100 0.041 0.000 0.780 256 P CB 0.224 31.953 31.700 0.048 0.000 0.901 257 G N 2.241 111.055 108.800 0.022 0.000 2.474 257 G HA2 0.257 4.218 3.960 0.002 0.000 0.233 257 G HA3 0.257 4.218 3.960 0.002 0.000 0.233 257 G C -0.432 174.509 174.900 0.069 0.000 1.278 257 G CA -0.291 44.827 45.100 0.030 0.000 0.861 257 G HN 0.434 nan 8.290 nan 0.000 0.567 258 I N 1.786 122.413 120.570 0.096 0.000 2.420 258 I HA 0.211 4.382 4.170 0.002 0.000 0.282 258 I C 0.218 176.457 176.117 0.203 0.000 1.019 258 I CA -0.635 60.761 61.300 0.160 0.000 1.130 258 I CB 1.594 39.741 38.000 0.245 0.000 1.262 258 I HN 0.396 nan 8.210 nan 0.000 0.454 259 K N 4.608 125.096 120.400 0.146 0.000 2.219 259 K HA 0.766 5.087 4.320 0.002 0.000 0.258 259 K C -0.157 176.545 176.600 0.170 0.000 1.008 259 K CA -0.397 55.975 56.287 0.143 0.000 0.928 259 K CB 0.987 33.542 32.500 0.092 0.000 0.983 259 K HN 0.671 nan 8.250 nan 0.000 0.484 260 A N 1.613 124.535 122.820 0.171 0.000 2.608 260 A HA 0.492 4.813 4.320 0.002 0.000 0.292 260 A C -2.748 174.920 177.584 0.140 0.000 1.066 260 A CA -1.258 50.855 52.037 0.128 0.000 0.676 260 A CB 0.988 20.005 19.000 0.028 0.000 1.277 260 A HN 0.591 nan 8.150 nan 0.000 0.413 261 P HA 0.483 nan 4.420 nan 0.000 0.282 261 P C -0.350 177.077 177.300 0.212 0.000 1.249 261 P CA -0.222 62.962 63.100 0.139 0.000 0.806 261 P CB 1.497 33.248 31.700 0.085 0.000 0.984 262 V N 1.814 121.794 119.914 0.110 0.000 3.036 262 V HA 0.576 4.697 4.120 0.002 0.000 0.308 262 V C 0.024 176.090 176.094 -0.046 0.000 1.070 262 V CA -0.549 61.800 62.300 0.080 0.000 1.056 262 V CB 1.273 33.137 31.823 0.069 0.000 1.084 262 V HN 0.852 nan 8.190 nan 0.000 0.471 263 A N 5.451 128.192 122.820 -0.131 0.000 2.305 263 A HA 0.700 5.021 4.320 0.002 0.000 0.322 263 A C -0.087 177.526 177.584 0.048 0.000 1.187 263 A CA -0.703 51.210 52.037 -0.206 0.000 0.825 263 A CB 0.432 19.072 19.000 -0.599 0.000 1.164 263 A HN 0.879 nan 8.150 nan 0.000 0.498 264 I N 0.000 120.595 120.570 0.042 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.354 61.300 0.091 0.000 1.566 264 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494