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 1jut_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 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 0.000 176.639 176.600 0.065 0.000 0.988 2 K CA 0.000 56.334 56.287 0.078 0.000 0.838 2 K CB 0.000 32.529 32.500 0.047 0.000 1.064 3 Q N 0.290 120.128 119.800 0.063 0.000 2.061 3 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 3 Q C 1.744 177.798 176.000 0.090 0.000 0.984 3 Q CA 2.338 58.147 55.803 0.010 0.000 0.846 3 Q CB -0.422 28.187 28.738 -0.215 0.000 0.902 3 Q HN 0.409 nan 8.270 nan 0.000 0.421 4 Y N 0.856 121.194 120.300 0.064 0.000 2.114 4 Y HA -0.204 4.347 4.550 0.002 0.000 0.284 4 Y C 1.692 177.564 175.900 -0.046 0.000 1.143 4 Y CA 1.474 59.572 58.100 -0.004 0.000 1.135 4 Y CB -0.219 38.236 38.460 -0.007 0.000 0.980 4 Y HN 0.036 nan 8.280 nan 0.000 0.499 5 L N -0.146 121.051 121.223 -0.044 0.000 2.083 5 L HA -0.211 4.130 4.340 0.002 0.000 0.209 5 L C 2.363 179.142 176.870 -0.151 0.000 1.083 5 L CA 1.747 56.504 54.840 -0.139 0.000 0.752 5 L CB -0.574 41.485 42.059 -0.001 0.000 0.899 5 L HN 0.256 nan 8.230 nan 0.000 0.433 6 E N -0.076 120.075 120.200 -0.083 0.000 2.153 6 E HA -0.244 4.107 4.350 0.002 0.000 0.194 6 E C 2.034 178.567 176.600 -0.111 0.000 0.988 6 E CA 0.847 57.210 56.400 -0.062 0.000 0.811 6 E CB -0.002 29.690 29.700 -0.013 0.000 0.746 6 E HN 0.252 nan 8.360 nan 0.000 0.466 7 L N 0.273 121.376 121.223 -0.201 0.000 2.072 7 L HA -0.119 4.222 4.340 0.002 0.000 0.205 7 L C 1.977 178.652 176.870 -0.325 0.000 1.079 7 L CA 1.603 56.241 54.840 -0.336 0.000 0.752 7 L CB -0.257 41.535 42.059 -0.445 0.000 0.906 7 L HN 0.141 nan 8.230 nan 0.000 0.436 8 M N -0.985 118.385 119.600 -0.383 0.000 2.065 8 M HA -0.295 4.186 4.480 0.002 0.000 0.259 8 M C 2.418 178.605 176.300 -0.188 0.000 1.071 8 M CA 2.169 57.279 55.300 -0.317 0.000 1.109 8 M CB -0.527 31.853 32.600 -0.366 0.000 1.313 8 M HN 0.326 nan 8.290 nan 0.000 0.408 9 Q N 0.087 119.800 119.800 -0.144 0.000 2.297 9 Q HA -0.204 4.137 4.340 0.002 0.000 0.208 9 Q C 1.935 177.907 176.000 -0.048 0.000 0.981 9 Q CA 1.392 57.154 55.803 -0.068 0.000 0.876 9 Q CB 0.026 28.744 28.738 -0.033 0.000 0.921 9 Q HN 0.336 nan 8.270 nan 0.000 0.446 10 K N -0.632 119.725 120.400 -0.073 0.000 2.062 10 K HA -0.090 4.231 4.320 0.002 0.000 0.205 10 K C 1.799 178.378 176.600 -0.035 0.000 1.051 10 K CA 0.983 57.246 56.287 -0.040 0.000 0.941 10 K CB 0.181 32.656 32.500 -0.041 0.000 0.719 10 K HN 0.056 nan 8.250 nan 0.000 0.440 11 V N 1.876 121.748 119.914 -0.070 0.000 2.343 11 V HA -0.247 3.874 4.120 0.002 0.000 0.247 11 V C 2.257 178.343 176.094 -0.014 0.000 1.051 11 V CA 1.522 63.798 62.300 -0.041 0.000 1.036 11 V CB -0.324 31.460 31.823 -0.065 0.000 0.654 11 V HN 0.312 nan 8.190 nan 0.000 0.451 12 L N -0.336 120.875 121.223 -0.020 0.000 2.093 12 L HA -0.143 4.198 4.340 0.002 0.000 0.208 12 L C 2.267 179.157 176.870 0.034 0.000 1.085 12 L CA 1.381 56.233 54.840 0.020 0.000 0.755 12 L CB -0.622 41.458 42.059 0.035 0.000 0.904 12 L HN 0.327 nan 8.230 nan 0.000 0.435 13 D N 0.048 120.461 120.400 0.022 0.000 2.149 13 D HA -0.125 4.516 4.640 0.002 0.000 0.201 13 D C 1.270 177.585 176.300 0.025 0.000 0.972 13 D CA 1.153 55.169 54.000 0.026 0.000 0.835 13 D CB 0.137 40.950 40.800 0.021 0.000 0.966 13 D HN 0.570 nan 8.370 nan 0.000 0.476 14 E N -0.203 120.012 120.200 0.024 0.000 2.921 14 E HA 0.323 4.674 4.350 0.002 0.000 0.203 14 E C 0.684 177.304 176.600 0.034 0.000 0.975 14 E CA -0.415 56.002 56.400 0.029 0.000 1.225 14 E CB 0.440 30.160 29.700 0.034 0.000 1.048 14 E HN -0.052 nan 8.360 nan 0.000 0.477 15 G N 0.797 109.615 108.800 0.029 0.000 2.539 15 G HA2 0.341 4.303 3.960 0.002 0.000 0.258 15 G HA3 0.341 4.303 3.960 0.002 0.000 0.258 15 G C -0.409 174.508 174.900 0.029 0.000 1.202 15 G CA -0.009 45.110 45.100 0.033 0.000 0.851 15 G HN 0.019 nan 8.290 nan 0.000 0.556 16 T N 1.614 116.185 114.554 0.028 0.000 2.797 16 T HA 0.295 4.646 4.350 0.002 0.000 0.279 16 T C 0.135 174.840 174.700 0.007 0.000 0.991 16 T CA -0.337 61.773 62.100 0.017 0.000 0.979 16 T CB 1.438 70.315 68.868 0.015 0.000 0.943 16 T HN 0.521 nan 8.240 nan 0.000 0.444 17 Q N 2.543 122.345 119.800 0.004 0.000 2.263 17 Q HA 0.184 4.525 4.340 0.002 0.000 0.289 17 Q C -0.198 175.794 176.000 -0.013 0.000 1.061 17 Q CA 0.653 56.454 55.803 -0.003 0.000 0.927 17 Q CB 0.686 29.425 28.738 0.002 0.000 1.154 17 Q HN 0.374 nan 8.270 nan 0.000 0.378 18 K N 2.223 122.607 120.400 -0.027 0.000 2.469 18 K HA 0.332 4.653 4.320 0.002 0.000 0.254 18 K C -0.945 175.631 176.600 -0.040 0.000 0.939 18 K CA -0.809 55.455 56.287 -0.037 0.000 0.812 18 K CB 1.444 33.910 32.500 -0.056 0.000 1.301 18 K HN 0.500 nan 8.250 nan 0.000 0.433 19 N N 2.090 120.773 118.700 -0.027 0.000 2.515 19 N HA 0.187 4.928 4.740 0.002 0.000 0.279 19 N C -1.119 174.380 175.510 -0.020 0.000 1.164 19 N CA 0.012 53.055 53.050 -0.012 0.000 0.982 19 N CB 1.117 39.603 38.487 -0.001 0.000 1.170 19 N HN 0.663 nan 8.380 nan 0.000 0.474 20 D N -1.322 119.081 120.400 0.006 0.000 2.570 20 D HA 0.151 4.793 4.640 0.002 0.000 0.244 20 D C 0.679 177.012 176.300 0.056 0.000 1.178 20 D CA -0.593 53.415 54.000 0.013 0.000 0.881 20 D CB 1.668 42.460 40.800 -0.014 0.000 1.453 20 D HN 0.405 nan 8.370 nan 0.000 0.447 21 R N -0.054 120.486 120.500 0.066 0.000 2.165 21 R HA -0.246 4.095 4.340 0.002 0.000 0.254 21 R C 1.585 177.944 176.300 0.098 0.000 1.153 21 R CA 2.889 59.041 56.100 0.086 0.000 0.971 21 R CB -0.881 29.484 30.300 0.108 0.000 0.878 21 R HN 0.669 nan 8.270 nan 0.000 0.449 22 T N -3.579 111.050 114.554 0.125 0.000 3.113 22 T HA 0.173 4.524 4.350 0.002 0.000 0.256 22 T C 1.335 176.080 174.700 0.075 0.000 1.131 22 T CA 0.684 62.848 62.100 0.106 0.000 1.074 22 T CB 0.234 69.166 68.868 0.107 0.000 0.944 22 T HN 0.548 nan 8.240 nan 0.000 0.516 23 G N 0.499 109.345 108.800 0.076 0.000 2.155 23 G HA2 -0.314 3.647 3.960 0.002 0.000 0.257 23 G HA3 -0.314 3.647 3.960 0.002 0.000 0.257 23 G C 0.802 175.736 174.900 0.057 0.000 0.983 23 G CA 0.696 45.829 45.100 0.054 0.000 0.676 23 G HN 0.565 nan 8.290 nan 0.000 0.528 24 T N -0.162 114.448 114.554 0.092 0.000 2.976 24 T HA 0.442 4.794 4.350 0.002 0.000 0.257 24 T C 1.573 176.342 174.700 0.115 0.000 1.051 24 T CA 1.643 63.802 62.100 0.099 0.000 1.141 24 T CB 0.003 68.942 68.868 0.119 0.000 0.881 24 T HN 2.182 nan 8.240 nan 0.000 0.461 25 G N 1.635 110.509 108.800 0.123 0.000 2.895 25 G HA2 0.134 4.095 3.960 0.002 0.000 0.686 25 G HA3 0.134 4.095 3.960 0.002 0.000 0.686 25 G C -0.243 174.669 174.900 0.020 0.000 1.108 25 G CA -0.552 44.578 45.100 0.050 0.000 0.761 25 G HN 0.738 nan 8.290 nan 0.000 0.611 26 T N -1.266 113.239 114.554 -0.081 0.000 2.887 26 T HA 0.778 5.129 4.350 0.002 0.000 0.292 26 T C -0.848 173.811 174.700 -0.069 0.000 1.087 26 T CA -0.937 61.068 62.100 -0.158 0.000 1.009 26 T CB 2.264 70.907 68.868 -0.375 0.000 1.203 26 T HN 1.684 nan 8.240 nan 0.000 0.518 27 L N 2.206 123.407 121.223 -0.038 0.000 2.298 27 L HA 0.754 5.095 4.340 0.002 0.000 0.284 27 L C -0.242 176.642 176.870 0.024 0.000 1.013 27 L CA -0.021 54.819 54.840 0.000 0.000 0.824 27 L CB 1.246 43.313 42.059 0.014 0.000 1.221 27 L HN 1.000 nan 8.230 nan 0.000 0.418 28 S N 6.083 121.803 115.700 0.032 0.000 2.536 28 S HA 0.834 5.305 4.470 0.002 0.000 0.287 28 S C -0.618 174.035 174.600 0.089 0.000 1.101 28 S CA -0.738 57.508 58.200 0.077 0.000 0.950 28 S CB 1.007 64.243 63.200 0.060 0.000 1.056 28 S HN 0.598 nan 8.310 nan 0.000 0.481 29 I N 0.876 121.517 120.570 0.118 0.000 2.846 29 I HA 0.807 4.978 4.170 0.002 0.000 0.307 29 I C -1.491 174.760 176.117 0.224 0.000 1.053 29 I CA -1.154 60.228 61.300 0.136 0.000 1.050 29 I CB 1.837 39.892 38.000 0.092 0.000 1.239 29 I HN 0.606 nan 8.210 nan 0.000 0.439 30 F N 3.187 123.166 119.950 0.048 0.000 2.477 30 F HA 0.766 5.294 4.527 0.002 0.000 0.335 30 F C 0.258 176.085 175.800 0.045 0.000 1.130 30 F CA -0.142 57.884 58.000 0.043 0.000 0.948 30 F CB 1.357 40.374 39.000 0.029 0.000 1.154 30 F HN 0.979 nan 8.300 nan 0.000 0.439 31 G N 5.291 113.751 108.800 -0.567 0.000 3.439 31 G HA2 0.073 4.034 3.960 0.002 0.000 0.684 31 G HA3 0.073 4.034 3.960 0.002 0.000 0.684 31 G C -1.601 173.237 174.900 -0.102 0.000 1.005 31 G CA -0.305 44.532 45.100 -0.438 0.000 0.837 31 G HN 1.204 nan 8.290 nan 0.000 0.470 32 H N 1.413 120.360 119.070 -0.205 0.000 3.042 32 H HA 0.728 5.285 4.556 0.002 0.000 0.346 32 H C -1.185 174.092 175.328 -0.086 0.000 1.294 32 H CA -0.365 55.643 56.048 -0.068 0.000 1.141 32 H CB 2.456 32.267 29.762 0.081 0.000 1.872 32 H HN 0.815 nan 8.280 nan 0.000 0.541 33 Q N 3.406 122.897 119.800 -0.515 0.000 2.320 33 Q HA 0.492 4.833 4.340 0.002 0.000 0.272 33 Q C -1.592 174.279 176.000 -0.215 0.000 1.023 33 Q CA -0.714 54.953 55.803 -0.228 0.000 0.855 33 Q CB 2.364 30.958 28.738 -0.240 0.000 1.367 33 Q HN 0.659 nan 8.270 nan 0.000 0.406 34 M N 1.175 120.779 119.600 0.007 0.000 2.575 34 M HA 0.669 5.150 4.480 0.002 0.000 0.284 34 M C -1.540 174.633 176.300 -0.213 0.000 1.253 34 M CA -1.042 54.196 55.300 -0.105 0.000 0.861 34 M CB 2.762 35.346 32.600 -0.027 0.000 1.733 34 M HN 0.547 nan 8.290 nan 0.000 0.462 35 R N 1.099 121.368 120.500 -0.384 0.000 2.740 35 R HA 0.812 5.154 4.340 0.002 0.000 0.282 35 R C -2.202 173.796 176.300 -0.503 0.000 0.969 35 R CA -0.454 55.468 56.100 -0.297 0.000 0.918 35 R CB 1.877 32.074 30.300 -0.172 0.000 1.175 35 R HN 0.766 nan 8.270 nan 0.000 0.464 36 F N 2.340 122.317 119.950 0.044 0.000 2.553 36 F HA 0.273 4.801 4.527 0.002 0.000 0.335 36 F C 0.137 175.991 175.800 0.090 0.000 1.148 36 F CA -0.979 57.071 58.000 0.083 0.000 0.963 36 F CB 1.597 40.679 39.000 0.136 0.000 1.217 36 F HN 0.364 nan 8.300 nan 0.000 0.441 37 N N 4.600 123.416 118.700 0.193 0.000 2.402 37 N HA 0.115 4.856 4.740 0.002 0.000 0.259 37 N C 0.894 176.510 175.510 0.176 0.000 1.167 37 N CA 0.177 53.318 53.050 0.150 0.000 0.949 37 N CB 0.673 39.217 38.487 0.095 0.000 1.212 37 N HN 0.786 nan 8.380 nan 0.000 0.493 38 L N 2.305 123.638 121.223 0.184 0.000 2.261 38 L HA -0.188 4.153 4.340 0.002 0.000 0.216 38 L C 2.075 179.056 176.870 0.185 0.000 1.114 38 L CA 0.923 55.877 54.840 0.189 0.000 0.777 38 L CB -0.202 41.945 42.059 0.146 0.000 0.910 38 L HN 0.556 nan 8.230 nan 0.000 0.440 39 Q N -0.289 119.593 119.800 0.136 0.000 2.297 39 Q HA -0.156 4.186 4.340 0.002 0.000 0.204 39 Q C 1.306 177.378 176.000 0.120 0.000 0.962 39 Q CA 0.944 56.819 55.803 0.121 0.000 0.879 39 Q CB -0.055 28.736 28.738 0.089 0.000 0.947 39 Q HN 0.549 nan 8.270 nan 0.000 0.462 40 D N 0.069 120.543 120.400 0.122 0.000 2.224 40 D HA 0.043 4.684 4.640 0.002 0.000 0.205 40 D C 0.903 177.276 176.300 0.121 0.000 0.965 40 D CA 1.094 55.160 54.000 0.110 0.000 0.852 40 D CB 0.384 41.249 40.800 0.108 0.000 0.947 40 D HN 0.301 nan 8.370 nan 0.000 0.494 41 G N -0.673 108.219 108.800 0.153 0.000 2.361 41 G HA2 0.063 4.024 3.960 0.002 0.000 0.305 41 G HA3 0.063 4.024 3.960 0.002 0.000 0.305 41 G C -1.628 173.391 174.900 0.198 0.000 1.367 41 G CA -1.107 44.092 45.100 0.165 0.000 0.951 41 G HN -0.015 nan 8.290 nan 0.000 0.615 42 F N 3.177 123.135 119.950 0.013 0.000 2.471 42 F HA 0.492 5.020 4.527 0.002 0.000 0.365 42 F C -1.099 174.656 175.800 -0.075 0.000 1.095 42 F CA -2.161 55.809 58.000 -0.050 0.000 1.174 42 F CB 1.286 40.191 39.000 -0.158 0.000 1.105 42 F HN 0.159 nan 8.300 nan 0.000 0.535 43 P HA -0.005 nan 4.420 nan 0.000 0.235 43 P C -0.717 176.230 177.300 -0.588 0.000 1.720 43 P CA 0.102 62.895 63.100 -0.512 0.000 1.003 43 P CB -0.058 31.252 31.700 -0.650 0.000 1.968 44 L N 2.360 123.359 121.223 -0.373 0.000 2.272 44 L HA 0.241 4.582 4.340 0.002 0.000 0.289 44 L C -0.053 176.734 176.870 -0.140 0.000 1.032 44 L CA -0.744 53.912 54.840 -0.307 0.000 0.810 44 L CB 1.542 43.426 42.059 -0.291 0.000 1.205 44 L HN -0.175 nan 8.230 nan 0.000 0.422 45 V N 4.779 124.584 119.914 -0.182 0.000 2.625 45 V HA -0.024 4.097 4.120 0.002 0.000 0.305 45 V C 1.473 177.639 176.094 0.120 0.000 1.055 45 V CA 1.279 63.513 62.300 -0.110 0.000 1.209 45 V CB 0.472 32.112 31.823 -0.305 0.000 0.877 45 V HN 1.027 nan 8.190 nan 0.000 0.489 46 T N -0.753 113.886 114.554 0.142 0.000 3.001 46 T HA -0.042 4.310 4.350 0.002 0.000 0.251 46 T C 1.371 176.188 174.700 0.195 0.000 1.040 46 T CA 0.474 62.680 62.100 0.177 0.000 0.985 46 T CB -0.062 68.900 68.868 0.156 0.000 1.011 46 T HN 0.749 nan 8.240 nan 0.000 0.509 47 T N 0.627 115.274 114.554 0.154 0.000 3.160 47 T HA 0.200 4.551 4.350 0.002 0.000 0.257 47 T C 0.379 175.130 174.700 0.085 0.000 1.147 47 T CA -0.108 62.054 62.100 0.104 0.000 1.064 47 T CB -0.602 68.276 68.868 0.016 0.000 0.949 47 T HN 0.818 nan 8.240 nan 0.000 0.526 48 K N -0.194 120.263 120.400 0.095 0.000 2.587 48 K HA 0.480 4.801 4.320 0.002 0.000 0.276 48 K C -1.341 175.312 176.600 0.087 0.000 0.956 48 K CA -1.225 55.111 56.287 0.082 0.000 0.857 48 K CB 1.547 34.063 32.500 0.028 0.000 1.431 48 K HN -0.024 nan 8.250 nan 0.000 0.420 49 R N 1.727 122.281 120.500 0.091 0.000 2.298 49 R HA 0.327 4.668 4.340 0.002 0.000 0.310 49 R C -1.162 175.252 176.300 0.189 0.000 1.068 49 R CA -0.213 55.962 56.100 0.126 0.000 0.957 49 R CB 0.493 30.841 30.300 0.081 0.000 1.003 49 R HN 0.700 nan 8.270 nan 0.000 0.454 50 C N 3.155 122.614 119.300 0.265 0.000 2.435 50 C HA 0.302 4.764 4.460 0.002 0.000 0.333 50 C C 0.046 175.129 174.990 0.155 0.000 1.202 50 C CA -0.695 58.433 59.018 0.183 0.000 1.830 50 C CB 1.268 29.032 27.740 0.040 0.000 2.326 50 C HN 0.780 nan 8.230 nan 0.000 0.507 51 H N 3.015 122.091 119.070 0.010 0.000 3.118 51 H HA 0.070 4.627 4.556 0.002 0.000 0.266 51 H C 1.105 176.308 175.328 -0.208 0.000 1.465 51 H CA 0.123 56.153 56.048 -0.029 0.000 1.460 51 H CB 0.437 30.249 29.762 0.082 0.000 1.661 51 H HN 0.668 nan 8.280 nan 0.000 0.516 52 L N 3.061 124.177 121.223 -0.178 0.000 2.012 52 L HA -0.238 4.103 4.340 0.002 0.000 0.210 52 L C 2.718 179.522 176.870 -0.109 0.000 1.073 52 L CA 1.350 56.053 54.840 -0.227 0.000 0.748 52 L CB -0.258 41.660 42.059 -0.235 0.000 0.891 52 L HN 0.583 nan 8.230 nan 0.000 0.431 53 R N -0.208 120.294 120.500 0.003 0.000 2.113 53 R HA -0.194 4.147 4.340 0.002 0.000 0.244 53 R C 2.225 178.635 176.300 0.183 0.000 1.142 53 R CA 2.159 58.380 56.100 0.202 0.000 0.953 53 R CB -0.525 29.791 30.300 0.026 0.000 0.860 53 R HN 0.381 nan 8.270 nan 0.000 0.438 54 S N 0.475 116.282 115.700 0.178 0.000 2.383 54 S HA -0.041 4.430 4.470 0.002 0.000 0.227 54 S C 2.029 176.655 174.600 0.043 0.000 1.026 54 S CA 0.964 59.273 58.200 0.182 0.000 0.981 54 S CB -0.095 63.285 63.200 0.300 0.000 0.818 54 S HN 0.273 nan 8.310 nan 0.000 0.472 55 I N 1.365 121.811 120.570 -0.207 0.000 2.142 55 I HA -0.202 3.969 4.170 0.002 0.000 0.240 55 I C 2.042 178.072 176.117 -0.146 0.000 1.078 55 I CA 1.279 62.407 61.300 -0.286 0.000 1.343 55 I CB -0.435 37.271 38.000 -0.491 0.000 1.046 55 I HN 0.240 nan 8.210 nan 0.000 0.405 56 I N -0.097 120.391 120.570 -0.137 0.000 2.127 56 I HA -0.348 3.823 4.170 0.002 0.000 0.241 56 I C 2.667 178.783 176.117 -0.002 0.000 1.075 56 I CA 1.436 62.647 61.300 -0.150 0.000 1.334 56 I CB -0.758 37.154 38.000 -0.148 0.000 1.040 56 I HN 0.304 nan 8.210 nan 0.000 0.405 57 H N 0.384 119.546 119.070 0.153 0.000 2.387 57 H HA -0.203 4.354 4.556 0.002 0.000 0.299 57 H C 2.141 177.588 175.328 0.198 0.000 1.099 57 H CA 1.717 57.885 56.048 0.200 0.000 1.315 57 H CB -0.216 29.561 29.762 0.024 0.000 1.380 57 H HN 0.472 nan 8.280 nan 0.000 0.513 58 E N 0.401 120.691 120.200 0.151 0.000 2.051 58 E HA -0.154 4.198 4.350 0.002 0.000 0.192 58 E C 2.253 178.692 176.600 -0.268 0.000 0.991 58 E CA 0.737 57.130 56.400 -0.012 0.000 0.799 58 E CB -0.036 29.638 29.700 -0.042 0.000 0.748 58 E HN 0.177 nan 8.360 nan 0.000 0.449 59 L N 0.702 121.814 121.223 -0.184 0.000 2.046 59 L HA -0.159 4.182 4.340 0.002 0.000 0.208 59 L C 2.195 179.119 176.870 0.091 0.000 1.077 59 L CA 1.275 56.063 54.840 -0.086 0.000 0.747 59 L CB -0.498 41.530 42.059 -0.051 0.000 0.896 59 L HN 0.198 nan 8.230 nan 0.000 0.432 60 L N -1.513 119.801 121.223 0.151 0.000 2.046 60 L HA -0.218 4.124 4.340 0.002 0.000 0.208 60 L C 2.204 179.174 176.870 0.166 0.000 1.077 60 L CA 1.800 56.768 54.840 0.214 0.000 0.747 60 L CB -1.487 40.753 42.059 0.302 0.000 0.896 60 L HN 0.585 nan 8.230 nan 0.000 0.432 61 W N -0.304 120.946 121.300 -0.083 0.000 2.355 61 W HA -0.261 4.400 4.660 0.001 0.000 0.309 61 W C 2.364 178.857 176.519 -0.043 0.000 1.206 61 W CA 1.345 58.580 57.345 -0.183 0.000 1.284 61 W CB -0.504 28.934 29.460 -0.037 0.000 1.145 61 W HN 0.082 nan 8.180 nan 0.000 0.502 62 F N 0.558 120.444 119.950 -0.107 0.000 2.069 62 F HA -0.209 4.318 4.527 0.001 0.000 0.298 62 F C 2.375 178.075 175.800 -0.166 0.000 1.113 62 F CA 1.535 59.263 58.000 -0.453 0.000 1.214 62 F CB -1.616 36.978 39.000 -0.677 0.000 0.978 62 F HN -0.159 nan 8.300 nan 0.000 0.474 63 L N -0.532 120.891 121.223 0.333 0.000 2.261 63 L HA -0.207 4.135 4.340 0.002 0.000 0.216 63 L C 2.223 179.291 176.870 0.330 0.000 1.114 63 L CA 0.872 55.999 54.840 0.479 0.000 0.777 63 L CB -0.593 41.761 42.059 0.493 0.000 0.910 63 L HN 0.178 nan 8.230 nan 0.000 0.440 64 Q N -0.114 119.759 119.800 0.122 0.000 2.432 64 Q HA 0.050 4.391 4.340 0.002 0.000 0.205 64 Q C 1.598 177.546 176.000 -0.087 0.000 0.945 64 Q CA 0.870 56.671 55.803 -0.005 0.000 0.924 64 Q CB 0.372 29.069 28.738 -0.067 0.000 1.016 64 Q HN 0.567 nan 8.270 nan 0.000 0.503 65 G N 1.759 110.504 108.800 -0.091 0.000 2.136 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.242 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.242 65 G C -0.211 174.548 174.900 -0.236 0.000 0.989 65 G CA 0.340 45.360 45.100 -0.133 0.000 0.682 65 G HN 0.340 nan 8.290 nan 0.000 0.522 66 D N 0.029 120.210 120.400 -0.365 0.000 2.304 66 D HA 0.612 5.253 4.640 0.002 0.000 0.247 66 D C 1.586 177.482 176.300 -0.673 0.000 1.089 66 D CA 0.660 54.422 54.000 -0.397 0.000 0.910 66 D CB 1.030 41.690 40.800 -0.234 0.000 1.199 66 D HN 0.351 nan 8.370 nan 0.000 0.426 67 T N -0.587 113.795 114.554 -0.287 0.000 3.192 67 T HA 0.162 4.513 4.350 0.002 0.000 0.295 67 T C 0.351 175.139 174.700 0.145 0.000 0.947 67 T CA -0.668 61.295 62.100 -0.228 0.000 0.916 67 T CB -0.132 68.604 68.868 -0.219 0.000 1.169 67 T HN 0.282 nan 8.240 nan 0.000 0.540 68 N N 1.953 120.822 118.700 0.282 0.000 2.399 68 N HA 0.307 5.048 4.740 0.002 0.000 0.295 68 N C 1.095 176.825 175.510 0.367 0.000 1.048 68 N CA -0.611 52.596 53.050 0.262 0.000 0.886 68 N CB 1.860 40.438 38.487 0.152 0.000 1.185 68 N HN 0.423 nan 8.380 nan 0.000 0.487 69 I N 1.010 121.654 120.570 0.123 0.000 3.334 69 I HA 0.046 4.217 4.170 0.002 0.000 0.282 69 I C 1.654 177.587 176.117 -0.306 0.000 1.313 69 I CA 0.343 61.529 61.300 -0.189 0.000 1.396 69 I CB -0.177 37.628 38.000 -0.326 0.000 1.054 69 I HN 0.383 nan 8.210 nan 0.000 0.495 70 A N 2.005 124.769 122.820 -0.092 0.000 1.892 70 A HA -0.314 4.007 4.320 0.002 0.000 0.218 70 A C 2.307 179.884 177.584 -0.011 0.000 1.188 70 A CA 2.231 54.248 52.037 -0.033 0.000 0.631 70 A CB -1.288 17.749 19.000 0.061 0.000 0.822 70 A HN 0.706 nan 8.150 nan 0.000 0.447 71 Y N 0.661 120.929 120.300 -0.053 0.000 2.128 71 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 71 Y C 1.937 177.727 175.900 -0.185 0.000 1.154 71 Y CA 2.024 60.091 58.100 -0.055 0.000 1.149 71 Y CB -0.412 38.091 38.460 0.073 0.000 0.976 71 Y HN 0.230 nan 8.280 nan 0.000 0.505 72 L N -0.838 120.102 121.223 -0.471 0.000 2.083 72 L HA -0.260 4.081 4.340 0.002 0.000 0.209 72 L C 2.436 179.117 176.870 -0.315 0.000 1.083 72 L CA 1.748 56.258 54.840 -0.549 0.000 0.752 72 L CB -0.822 40.917 42.059 -0.533 0.000 0.899 72 L HN 0.390 nan 8.230 nan 0.000 0.433 73 H N -0.257 118.643 119.070 -0.283 0.000 2.357 73 H HA -0.137 4.420 4.556 0.001 0.000 0.301 73 H C 2.162 177.348 175.328 -0.237 0.000 1.082 73 H CA 0.959 56.884 56.048 -0.205 0.000 1.342 73 H CB 0.230 29.923 29.762 -0.115 0.000 1.389 73 H HN 0.381 nan 8.280 nan 0.000 0.511 74 E N 0.649 120.773 120.200 -0.126 0.000 2.130 74 E HA -0.154 4.198 4.350 0.002 0.000 0.196 74 E C 0.636 177.063 176.600 -0.287 0.000 0.998 74 E CA 0.853 57.148 56.400 -0.174 0.000 0.806 74 E CB 0.052 29.654 29.700 -0.164 0.000 0.738 74 E HN 0.451 nan 8.360 nan 0.000 0.459 75 N N 1.242 119.652 118.700 -0.483 0.000 2.376 75 N HA 0.042 4.783 4.740 0.002 0.000 0.249 75 N C -0.713 174.535 175.510 -0.436 0.000 1.140 75 N CA -0.008 52.677 53.050 -0.609 0.000 0.870 75 N CB 0.464 38.192 38.487 -1.266 0.000 1.124 75 N HN 0.072 nan 8.380 nan 0.000 0.505 76 N N -0.115 118.430 118.700 -0.258 0.000 2.716 76 N HA -0.157 4.584 4.740 0.002 0.000 0.250 76 N C -0.893 174.551 175.510 -0.109 0.000 1.033 76 N CA 0.544 53.499 53.050 -0.158 0.000 0.727 76 N CB -1.259 37.156 38.487 -0.119 0.000 0.950 76 N HN 0.080 nan 8.380 nan 0.000 0.541 77 V N 0.728 120.573 119.914 -0.115 0.000 2.409 77 V HA 0.400 4.521 4.120 0.002 0.000 0.291 77 V C 1.194 177.306 176.094 0.029 0.000 1.020 77 V CA -0.019 62.253 62.300 -0.046 0.000 0.848 77 V CB 1.867 33.644 31.823 -0.076 0.000 0.990 77 V HN 0.423 nan 8.190 nan 0.000 0.430 78 T N 0.677 115.253 114.554 0.037 0.000 3.182 78 T HA 0.171 4.522 4.350 0.002 0.000 0.277 78 T C 1.281 176.026 174.700 0.075 0.000 1.013 78 T CA 0.184 62.337 62.100 0.088 0.000 0.900 78 T CB -0.323 68.556 68.868 0.019 0.000 1.098 78 T HN 0.599 nan 8.240 nan 0.000 0.543 79 I N -3.521 117.074 120.570 0.043 0.000 2.850 79 I HA 0.212 4.383 4.170 0.002 0.000 0.266 79 I C 1.159 177.243 176.117 -0.055 0.000 1.257 79 I CA 0.626 61.899 61.300 -0.044 0.000 1.465 79 I CB -0.438 37.492 38.000 -0.117 0.000 1.091 79 I HN 0.214 nan 8.210 nan 0.000 0.467 80 W N 1.112 122.542 121.300 0.218 0.000 2.862 80 W HA 0.225 4.885 4.660 0.001 0.000 0.376 80 W C 1.385 178.104 176.519 0.333 0.000 1.028 80 W CA -0.526 57.049 57.345 0.384 0.000 1.757 80 W CB 0.266 29.856 29.460 0.217 0.000 1.128 80 W HN 0.005 nan 8.180 nan 0.000 0.566 81 D N 0.898 121.489 120.400 0.319 0.000 2.104 81 D HA -0.215 4.426 4.640 0.002 0.000 0.194 81 D C 1.577 177.890 176.300 0.021 0.000 0.994 81 D CA 1.605 55.711 54.000 0.177 0.000 0.830 81 D CB -0.214 40.656 40.800 0.117 0.000 0.959 81 D HN 0.150 nan 8.370 nan 0.000 0.452 82 E N -0.614 119.413 120.200 -0.289 0.000 2.219 82 E HA -0.148 4.203 4.350 0.002 0.000 0.198 82 E C 1.433 177.602 176.600 -0.718 0.000 0.998 82 E CA 0.807 56.742 56.400 -0.775 0.000 0.818 82 E CB -0.115 28.573 29.700 -1.686 0.000 0.741 82 E HN 0.531 nan 8.360 nan 0.000 0.477 83 W N -0.419 121.002 121.300 0.202 0.000 3.127 83 W HA 0.500 5.162 4.660 0.002 0.000 0.344 83 W C 0.263 176.897 176.519 0.193 0.000 1.151 83 W CA -0.356 57.122 57.345 0.222 0.000 1.765 83 W CB -0.004 29.664 29.460 0.347 0.000 1.085 83 W HN -0.091 nan 8.180 nan 0.000 0.596 84 A N 2.406 125.415 122.820 0.315 0.000 2.354 84 A HA 0.268 4.589 4.320 0.002 0.000 0.269 84 A C 0.276 177.938 177.584 0.130 0.000 1.109 84 A CA -0.161 52.007 52.037 0.219 0.000 0.800 84 A CB 0.260 19.372 19.000 0.186 0.000 1.045 84 A HN 0.158 nan 8.150 nan 0.000 0.489 85 D N 0.803 121.268 120.400 0.107 0.000 2.414 85 D HA 0.011 4.652 4.640 0.002 0.000 0.251 85 D C 0.832 177.167 176.300 0.059 0.000 1.252 85 D CA -0.201 53.842 54.000 0.072 0.000 0.999 85 D CB 0.184 41.020 40.800 0.060 0.000 1.093 85 D HN 0.641 nan 8.370 nan 0.000 0.515 86 E N -0.921 119.306 120.200 0.044 0.000 2.284 86 E HA -0.267 4.084 4.350 0.002 0.000 0.200 86 E C 0.738 177.363 176.600 0.041 0.000 1.008 86 E CA 1.374 57.797 56.400 0.037 0.000 0.829 86 E CB -0.170 29.546 29.700 0.027 0.000 0.744 86 E HN 0.503 nan 8.360 nan 0.000 0.491 87 N N -1.832 116.894 118.700 0.043 0.000 2.236 87 N HA 0.134 4.875 4.740 0.002 0.000 0.196 87 N C 0.667 176.207 175.510 0.049 0.000 1.114 87 N CA 0.301 53.376 53.050 0.043 0.000 0.859 87 N CB 1.292 39.800 38.487 0.035 0.000 0.982 87 N HN 0.204 nan 8.380 nan 0.000 0.493 88 G N 0.589 109.423 108.800 0.057 0.000 2.175 88 G HA2 -0.215 3.747 3.960 0.002 0.000 0.244 88 G HA3 -0.215 3.747 3.960 0.002 0.000 0.244 88 G C -0.676 174.270 174.900 0.076 0.000 0.982 88 G CA -0.305 44.826 45.100 0.051 0.000 0.641 88 G HN 0.250 nan 8.290 nan 0.000 0.527 89 D N -0.181 120.265 120.400 0.076 0.000 2.255 89 D HA 0.536 5.177 4.640 0.002 0.000 0.249 89 D C 1.370 177.725 176.300 0.092 0.000 1.078 89 D CA -0.232 53.814 54.000 0.076 0.000 0.896 89 D CB 1.501 42.327 40.800 0.044 0.000 1.194 89 D HN 0.146 nan 8.370 nan 0.000 0.429 90 L N 0.985 122.254 121.223 0.076 0.000 2.766 90 L HA 0.263 4.604 4.340 0.002 0.000 0.242 90 L C 1.175 178.036 176.870 -0.016 0.000 1.136 90 L CA 0.029 54.909 54.840 0.066 0.000 0.933 90 L CB 0.173 42.254 42.059 0.036 0.000 1.241 90 L HN 0.647 nan 8.230 nan 0.000 0.522 91 G N 1.264 110.042 108.800 -0.038 0.000 2.685 91 G HA2 -0.166 3.796 3.960 0.002 0.000 0.387 91 G HA3 -0.166 3.796 3.960 0.002 0.000 0.387 91 G C -2.606 172.210 174.900 -0.140 0.000 1.324 91 G CA -0.643 44.409 45.100 -0.080 0.000 0.878 91 G HN -0.040 nan 8.290 nan 0.000 0.527 92 P HA 0.304 nan 4.420 nan 0.000 0.231 92 P C 1.034 178.167 177.300 -0.279 0.000 1.756 92 P CA 0.597 63.575 63.100 -0.202 0.000 0.990 92 P CB -0.434 31.150 31.700 -0.192 0.000 1.973 93 V N -1.271 118.447 119.914 -0.327 0.000 3.709 93 V HA 0.084 4.205 4.120 0.002 0.000 0.276 93 V C 1.621 177.409 176.094 -0.510 0.000 0.967 93 V CA -0.276 61.732 62.300 -0.487 0.000 0.944 93 V CB -1.123 30.383 31.823 -0.529 0.000 1.243 93 V HN 0.083 nan 8.190 nan 0.000 0.413 94 Y N 1.365 121.359 120.300 -0.512 0.000 2.065 94 Y HA -0.310 4.241 4.550 0.002 0.000 0.251 94 Y C 2.756 178.081 175.900 -0.958 0.000 1.258 94 Y CA 2.907 60.505 58.100 -0.836 0.000 1.070 94 Y CB -1.847 35.721 38.460 -1.485 0.000 0.880 94 Y HN 0.772 nan 8.280 nan 0.000 0.509 95 G N -0.629 107.764 108.800 -0.679 0.000 2.514 95 G HA2 -0.394 3.567 3.960 0.002 0.000 0.217 95 G HA3 -0.394 3.567 3.960 0.002 0.000 0.217 95 G C 1.609 176.384 174.900 -0.208 0.000 1.198 95 G CA 1.593 46.404 45.100 -0.482 0.000 0.780 95 G HN 0.409 nan 8.290 nan 0.000 0.565 96 K N 0.158 120.431 120.400 -0.211 0.000 2.103 96 K HA -0.105 4.216 4.320 0.002 0.000 0.207 96 K C 2.464 179.077 176.600 0.023 0.000 1.048 96 K CA 1.540 57.770 56.287 -0.095 0.000 0.930 96 K CB -0.198 32.221 32.500 -0.136 0.000 0.716 96 K HN 0.269 nan 8.250 nan 0.000 0.444 97 Q N -0.904 118.920 119.800 0.039 0.000 2.187 97 Q HA -0.082 4.260 4.340 0.002 0.000 0.199 97 Q C 1.887 178.173 176.000 0.476 0.000 0.957 97 Q CA 1.094 57.032 55.803 0.224 0.000 0.857 97 Q CB -0.318 28.536 28.738 0.194 0.000 0.929 97 Q HN 0.424 nan 8.270 nan 0.000 0.453 98 W N 1.416 122.803 121.300 0.146 0.000 2.379 98 W HA -0.057 4.604 4.660 0.003 0.000 0.307 98 W C 2.093 178.708 176.519 0.160 0.000 1.200 98 W CA 0.670 58.123 57.345 0.180 0.000 1.297 98 W CB -0.243 29.334 29.460 0.196 0.000 1.140 98 W HN 0.107 nan 8.180 nan 0.000 0.507 99 R N -0.784 119.932 120.500 0.359 0.000 2.223 99 R HA 0.300 4.641 4.340 0.002 0.000 0.198 99 R C 0.370 176.767 176.300 0.162 0.000 0.984 99 R CA 0.923 57.146 56.100 0.204 0.000 1.018 99 R CB -0.463 29.885 30.300 0.080 0.000 0.945 99 R HN 0.014 nan 8.270 nan 0.000 0.479 100 A N 0.538 123.477 122.820 0.199 0.000 3.422 100 A HA 0.138 4.459 4.320 0.002 0.000 0.271 100 A C -1.285 176.496 177.584 0.329 0.000 1.104 100 A CA -0.691 51.496 52.037 0.249 0.000 0.899 100 A CB -0.072 19.017 19.000 0.149 0.000 1.309 100 A HN 0.302 nan 8.150 nan 0.000 0.580 101 W N 4.584 125.947 121.300 0.105 0.000 2.446 101 W HA 0.329 4.991 4.660 0.004 0.000 0.316 101 W C -2.886 173.592 176.519 -0.068 0.000 1.376 101 W CA -1.919 55.446 57.345 0.034 0.000 1.300 101 W CB 0.890 30.366 29.460 0.026 0.000 1.351 101 W HN 0.358 nan 8.180 nan 0.000 0.530 102 P HA 0.056 nan 4.420 nan 0.000 0.282 102 P C 0.048 177.316 177.300 -0.054 0.000 1.262 102 P CA 0.195 63.075 63.100 -0.367 0.000 0.773 102 P CB 1.306 32.753 31.700 -0.422 0.000 0.879 103 T N 0.591 115.128 114.554 -0.029 0.000 2.902 103 T HA 0.375 4.726 4.350 0.002 0.000 0.280 103 T C -1.313 173.388 174.700 0.002 0.000 0.992 103 T CA -1.788 60.359 62.100 0.079 0.000 1.015 103 T CB 0.351 69.250 68.868 0.051 0.000 1.044 103 T HN 0.253 nan 8.240 nan 0.000 0.520 104 P HA 0.084 nan 4.420 nan 0.000 0.237 104 P C 0.030 177.330 177.300 0.001 0.000 1.178 104 P CA 0.573 63.678 63.100 0.008 0.000 0.766 104 P CB -0.130 31.585 31.700 0.024 0.000 0.876 105 D N -1.502 118.900 120.400 0.004 0.000 2.463 105 D HA 0.299 4.940 4.640 0.002 0.000 0.224 105 D C 1.295 177.599 176.300 0.007 0.000 1.174 105 D CA -0.195 53.809 54.000 0.006 0.000 0.829 105 D CB -0.498 40.309 40.800 0.011 0.000 0.993 105 D HN 0.151 nan 8.370 nan 0.000 0.497 106 G N 0.022 108.817 108.800 -0.008 0.000 2.176 106 G HA2 -0.312 3.649 3.960 0.002 0.000 0.253 106 G HA3 -0.312 3.649 3.960 0.002 0.000 0.253 106 G C 0.443 175.367 174.900 0.040 0.000 0.979 106 G CA 0.016 45.123 45.100 0.012 0.000 0.641 106 G HN 0.574 nan 8.290 nan 0.000 0.530 107 R N 0.239 120.742 120.500 0.005 0.000 2.608 107 R HA 0.794 5.135 4.340 0.002 0.000 0.255 107 R C -0.506 175.769 176.300 -0.042 0.000 1.086 107 R CA -0.867 55.273 56.100 0.067 0.000 1.125 107 R CB 0.441 30.773 30.300 0.054 0.000 1.193 107 R HN 0.354 nan 8.270 nan 0.000 0.553 108 H N 0.257 119.370 119.070 0.071 0.000 2.679 108 H HA 0.481 5.038 4.556 0.002 0.000 0.360 108 H C -0.779 174.609 175.328 0.099 0.000 1.105 108 H CA -0.584 55.525 56.048 0.101 0.000 1.196 108 H CB 1.425 31.226 29.762 0.066 0.000 1.636 108 H HN 0.257 nan 8.280 nan 0.000 0.531 109 I N 1.911 122.614 120.570 0.222 0.000 2.354 109 I HA 0.111 4.282 4.170 0.002 0.000 0.292 109 I C 0.067 176.277 176.117 0.156 0.000 0.989 109 I CA -0.685 60.696 61.300 0.136 0.000 1.188 109 I CB 1.348 39.370 38.000 0.037 0.000 1.342 109 I HN 0.641 nan 8.210 nan 0.000 0.457 110 D N 6.049 126.520 120.400 0.117 0.000 2.441 110 D HA 0.159 4.800 4.640 0.002 0.000 0.221 110 D C 0.919 177.287 176.300 0.113 0.000 1.156 110 D CA -0.066 54.013 54.000 0.132 0.000 0.896 110 D CB 0.847 41.713 40.800 0.110 0.000 1.028 110 D HN 0.453 nan 8.370 nan 0.000 0.509 111 Q N 2.691 122.557 119.800 0.111 0.000 2.291 111 Q HA -0.083 4.258 4.340 0.002 0.000 0.205 111 Q C 1.574 177.588 176.000 0.023 0.000 0.970 111 Q CA 0.601 56.414 55.803 0.017 0.000 0.876 111 Q CB 0.540 29.249 28.738 -0.049 0.000 0.935 111 Q HN 0.599 nan 8.270 nan 0.000 0.455 112 I N 0.373 121.029 120.570 0.143 0.000 2.193 112 I HA -0.179 3.992 4.170 0.002 0.000 0.240 112 I C 2.096 178.284 176.117 0.120 0.000 1.084 112 I CA 1.454 62.851 61.300 0.160 0.000 1.365 112 I CB -1.360 36.873 38.000 0.387 0.000 1.064 112 I HN 0.154 nan 8.210 nan 0.000 0.410 113 T N 0.583 115.274 114.554 0.229 0.000 2.788 113 T HA -0.132 4.220 4.350 0.002 0.000 0.268 113 T C 1.906 176.636 174.700 0.051 0.000 1.044 113 T CA 1.805 64.000 62.100 0.160 0.000 1.139 113 T CB -0.383 68.624 68.868 0.230 0.000 0.867 113 T HN 0.323 nan 8.240 nan 0.000 0.454 114 T N 1.845 116.422 114.554 0.037 0.000 2.684 114 T HA -0.096 4.255 4.350 0.002 0.000 0.267 114 T C 2.158 176.832 174.700 -0.044 0.000 1.036 114 T CA 0.992 63.086 62.100 -0.009 0.000 1.148 114 T CB -0.585 68.266 68.868 -0.029 0.000 0.863 114 T HN 0.139 nan 8.240 nan 0.000 0.436 115 V N 1.204 121.079 119.914 -0.064 0.000 2.343 115 V HA -0.108 4.014 4.120 0.002 0.000 0.247 115 V C 2.482 178.487 176.094 -0.149 0.000 1.051 115 V CA 1.393 63.627 62.300 -0.109 0.000 1.036 115 V CB -0.582 31.164 31.823 -0.128 0.000 0.654 115 V HN 0.427 nan 8.190 nan 0.000 0.451 116 L N -0.147 120.996 121.223 -0.134 0.000 2.012 116 L HA -0.259 4.082 4.340 0.002 0.000 0.210 116 L C 2.242 179.058 176.870 -0.091 0.000 1.073 116 L CA 2.321 57.080 54.840 -0.135 0.000 0.748 116 L CB -0.687 41.309 42.059 -0.106 0.000 0.891 116 L HN 0.443 nan 8.230 nan 0.000 0.431 117 N N -1.143 117.524 118.700 -0.055 0.000 2.223 117 N HA -0.201 4.540 4.740 0.002 0.000 0.185 117 N C 1.817 177.299 175.510 -0.048 0.000 1.016 117 N CA 0.758 53.785 53.050 -0.039 0.000 0.863 117 N CB 0.043 38.519 38.487 -0.019 0.000 0.983 117 N HN 0.404 nan 8.380 nan 0.000 0.429 118 Q N 0.355 120.120 119.800 -0.058 0.000 2.123 118 Q HA -0.022 4.319 4.340 0.002 0.000 0.199 118 Q C 1.934 177.896 176.000 -0.063 0.000 0.966 118 Q CA 0.800 56.570 55.803 -0.055 0.000 0.845 118 Q CB 0.050 28.757 28.738 -0.052 0.000 0.907 118 Q HN 0.420 nan 8.270 nan 0.000 0.439 119 L N 0.361 121.530 121.223 -0.089 0.000 2.141 119 L HA -0.169 4.172 4.340 0.002 0.000 0.209 119 L C 2.137 178.964 176.870 -0.072 0.000 1.094 119 L CA 1.135 55.919 54.840 -0.092 0.000 0.763 119 L CB -0.151 41.821 42.059 -0.146 0.000 0.908 119 L HN 0.107 nan 8.230 nan 0.000 0.437 120 K N 0.022 120.383 120.400 -0.065 0.000 2.098 120 K HA -0.031 4.291 4.320 0.002 0.000 0.203 120 K C 1.512 178.089 176.600 -0.039 0.000 1.051 120 K CA 1.404 57.662 56.287 -0.048 0.000 0.957 120 K CB -0.005 32.470 32.500 -0.042 0.000 0.738 120 K HN 0.310 nan 8.250 nan 0.000 0.447 121 N N -0.062 118.616 118.700 -0.038 0.000 2.325 121 N HA -0.050 4.692 4.740 0.002 0.000 0.182 121 N C -0.340 175.150 175.510 -0.033 0.000 1.088 121 N CA 0.411 53.442 53.050 -0.031 0.000 0.879 121 N CB 0.682 39.154 38.487 -0.025 0.000 0.983 121 N HN -0.010 nan 8.380 nan 0.000 0.471 122 D N -0.685 119.692 120.400 -0.039 0.000 3.453 122 D HA 0.070 4.711 4.640 0.002 0.000 0.312 122 D C -2.074 174.197 176.300 -0.049 0.000 1.349 122 D CA -1.357 52.619 54.000 -0.040 0.000 0.739 122 D CB 0.516 41.296 40.800 -0.034 0.000 1.312 122 D HN -0.059 nan 8.370 nan 0.000 0.628 123 P HA -0.106 nan 4.420 nan 0.000 0.220 123 P C 0.487 177.725 177.300 -0.104 0.000 1.144 123 P CA 0.868 63.923 63.100 -0.075 0.000 0.800 123 P CB 0.480 32.133 31.700 -0.077 0.000 0.772 124 D N -0.588 119.755 120.400 -0.096 0.000 2.328 124 D HA 0.032 4.673 4.640 0.002 0.000 0.226 124 D C 0.692 176.950 176.300 -0.071 0.000 1.066 124 D CA 0.225 54.157 54.000 -0.115 0.000 0.861 124 D CB -0.325 40.420 40.800 -0.091 0.000 0.912 124 D HN 0.093 nan 8.370 nan 0.000 0.521 125 S N -0.211 115.460 115.700 -0.048 0.000 2.572 125 S HA 0.131 4.602 4.470 0.002 0.000 0.279 125 S C 1.068 175.671 174.600 0.005 0.000 1.341 125 S CA -0.297 57.891 58.200 -0.021 0.000 1.043 125 S CB 0.745 63.934 63.200 -0.020 0.000 0.887 125 S HN 0.061 nan 8.310 nan 0.000 0.516 126 R N 2.002 122.514 120.500 0.020 0.000 2.427 126 R HA 0.268 4.609 4.340 0.002 0.000 0.262 126 R C 0.890 177.214 176.300 0.040 0.000 0.943 126 R CA 0.104 56.235 56.100 0.052 0.000 1.081 126 R CB 0.230 30.561 30.300 0.051 0.000 1.166 126 R HN 0.518 nan 8.270 nan 0.000 0.534 127 R N 0.465 120.974 120.500 0.015 0.000 2.586 127 R HA 0.278 4.620 4.340 0.002 0.000 0.336 127 R C -0.322 175.960 176.300 -0.030 0.000 1.060 127 R CA -0.127 55.967 56.100 -0.009 0.000 1.079 127 R CB 0.539 30.825 30.300 -0.024 0.000 1.317 127 R HN 0.089 nan 8.270 nan 0.000 0.568 128 I N 2.277 122.851 120.570 0.006 0.000 2.278 128 I HA 0.168 4.340 4.170 0.002 0.000 0.300 128 I C -0.251 175.857 176.117 -0.015 0.000 1.174 128 I CA 0.380 61.693 61.300 0.022 0.000 1.347 128 I CB -0.018 38.044 38.000 0.103 0.000 1.473 128 I HN 0.016 nan 8.210 nan 0.000 0.595 129 I N 5.338 125.809 120.570 -0.164 0.000 2.647 129 I HA 0.418 4.589 4.170 0.002 0.000 0.295 129 I C -0.644 175.129 176.117 -0.574 0.000 1.078 129 I CA -0.858 60.194 61.300 -0.413 0.000 1.048 129 I CB 2.716 40.437 38.000 -0.465 0.000 1.239 129 I HN -0.015 nan 8.210 nan 0.000 0.421 130 V N 3.986 123.329 119.914 -0.951 0.000 2.448 130 V HA 0.501 4.622 4.120 0.002 0.000 0.295 130 V C -0.274 175.312 176.094 -0.847 0.000 1.025 130 V CA -0.444 61.276 62.300 -0.967 0.000 0.859 130 V CB 1.723 32.611 31.823 -1.558 0.000 0.988 130 V HN 0.746 nan 8.190 nan 0.000 0.431 131 S N 3.072 118.550 115.700 -0.371 0.000 2.500 131 S HA 0.741 5.212 4.470 0.002 0.000 0.301 131 S C 0.619 175.491 174.600 0.453 0.000 1.092 131 S CA 0.236 58.449 58.200 0.023 0.000 1.030 131 S CB 1.958 65.227 63.200 0.115 0.000 1.031 131 S HN 0.948 nan 8.310 nan 0.000 0.483 132 A N 4.192 127.356 122.820 0.574 0.000 2.197 132 A HA 0.246 4.567 4.320 0.002 0.000 0.210 132 A C 0.740 178.559 177.584 0.392 0.000 1.180 132 A CA -0.368 51.984 52.037 0.525 0.000 0.846 132 A CB -0.084 19.239 19.000 0.539 0.000 0.884 132 A HN 0.868 nan 8.150 nan 0.000 0.487 133 W N 2.610 124.130 121.300 0.366 0.000 1.564 133 W HA 0.144 4.806 4.660 0.003 0.000 0.480 133 W C -0.179 176.495 176.519 0.257 0.000 0.699 133 W CA -0.218 57.283 57.345 0.260 0.000 1.985 133 W CB -0.568 29.056 29.460 0.274 0.000 1.738 133 W HN 0.425 nan 8.180 nan 0.000 0.218 134 N N 2.671 121.224 118.700 -0.246 0.000 2.602 134 N HA 0.046 4.787 4.740 0.002 0.000 0.238 134 N C 1.490 176.722 175.510 -0.464 0.000 1.084 134 N CA -0.261 52.457 53.050 -0.554 0.000 0.952 134 N CB 0.832 38.616 38.487 -1.171 0.000 1.244 134 N HN 0.220 nan 8.380 nan 0.000 0.512 135 V N 2.357 122.127 119.914 -0.240 0.000 2.546 135 V HA -0.113 4.008 4.120 0.002 0.000 0.254 135 V C 1.726 177.707 176.094 -0.189 0.000 1.076 135 V CA 2.287 64.464 62.300 -0.206 0.000 1.087 135 V CB -0.797 31.057 31.823 0.050 0.000 0.674 135 V HN 0.605 nan 8.190 nan 0.000 0.470 136 G N -0.661 108.022 108.800 -0.194 0.000 2.572 136 G HA2 0.001 3.962 3.960 0.002 0.000 0.216 136 G HA3 0.001 3.962 3.960 0.002 0.000 0.216 136 G C 1.274 176.043 174.900 -0.219 0.000 1.133 136 G CA 0.597 45.594 45.100 -0.171 0.000 0.791 136 G HN 0.658 nan 8.290 nan 0.000 0.538 137 E N -0.460 119.555 120.200 -0.310 0.000 2.603 137 E HA 0.179 4.531 4.350 0.002 0.000 0.211 137 E C 1.424 177.846 176.600 -0.297 0.000 0.995 137 E CA -0.492 55.735 56.400 -0.289 0.000 0.990 137 E CB 0.474 29.973 29.700 -0.336 0.000 1.036 137 E HN 0.125 nan 8.360 nan 0.000 0.475 138 L N 1.539 122.560 121.223 -0.336 0.000 2.042 138 L HA -0.178 4.163 4.340 0.002 0.000 0.210 138 L C 1.430 178.166 176.870 -0.223 0.000 1.076 138 L CA 1.898 56.520 54.840 -0.363 0.000 0.749 138 L CB -0.294 41.515 42.059 -0.416 0.000 0.893 138 L HN 0.037 nan 8.230 nan 0.000 0.432 139 D N -1.092 119.212 120.400 -0.159 0.000 2.371 139 D HA -0.081 4.560 4.640 0.002 0.000 0.221 139 D C 1.730 177.980 176.300 -0.084 0.000 0.986 139 D CA 0.649 54.591 54.000 -0.097 0.000 0.899 139 D CB 0.089 40.847 40.800 -0.070 0.000 0.902 139 D HN 0.313 nan 8.370 nan 0.000 0.530 140 K N -0.689 119.643 120.400 -0.113 0.000 2.374 140 K HA 0.227 4.548 4.320 0.002 0.000 0.196 140 K C 0.397 176.941 176.600 -0.095 0.000 1.023 140 K CA 0.016 56.247 56.287 -0.092 0.000 1.103 140 K CB 0.548 32.984 32.500 -0.106 0.000 0.848 140 K HN 0.112 nan 8.250 nan 0.000 0.528 141 M N 0.145 119.673 119.600 -0.120 0.000 2.277 141 M HA 0.230 4.711 4.480 0.002 0.000 0.350 141 M C 1.172 177.450 176.300 -0.036 0.000 1.180 141 M CA -0.336 54.893 55.300 -0.119 0.000 1.103 141 M CB 1.535 34.013 32.600 -0.205 0.000 1.577 141 M HN 0.025 nan 8.290 nan 0.000 0.459 142 A N 2.962 125.791 122.820 0.015 0.000 1.902 142 A HA 0.028 4.349 4.320 0.002 0.000 0.217 142 A C 0.530 178.210 177.584 0.161 0.000 1.181 142 A CA 1.495 53.612 52.037 0.134 0.000 0.623 142 A CB 0.059 19.198 19.000 0.233 0.000 0.818 142 A HN 0.624 nan 8.150 nan 0.000 0.443 143 L N -2.289 118.986 121.223 0.087 0.000 2.455 143 L HA 0.682 5.023 4.340 0.002 0.000 0.264 143 L C -0.084 176.780 176.870 -0.010 0.000 0.968 143 L CA -0.272 54.612 54.840 0.074 0.000 0.827 143 L CB 1.574 43.665 42.059 0.054 0.000 1.317 143 L HN 0.250 nan 8.230 nan 0.000 0.407 144 A N 4.920 127.751 122.820 0.019 0.000 2.407 144 A HA 0.621 4.942 4.320 0.002 0.000 0.248 144 A C -2.357 175.263 177.584 0.060 0.000 1.082 144 A CA -0.998 51.017 52.037 -0.036 0.000 0.785 144 A CB -0.681 18.357 19.000 0.062 0.000 1.020 144 A HN 0.601 nan 8.150 nan 0.000 0.489 145 P HA 0.071 nan 4.420 nan 0.000 0.262 145 P C 0.186 177.732 177.300 0.411 0.000 1.182 145 P CA -0.106 63.034 63.100 0.065 0.000 0.761 145 P CB 0.377 32.132 31.700 0.091 0.000 0.795 146 C N 1.671 121.236 119.300 0.443 0.000 2.611 146 C HA 0.004 4.465 4.460 0.002 0.000 0.283 146 C C 1.056 176.324 174.990 0.463 0.000 1.340 146 C CA 0.346 59.627 59.018 0.440 0.000 1.716 146 C CB -1.645 26.376 27.740 0.468 0.000 2.134 146 C HN 0.673 nan 8.230 nan 0.000 0.526 147 H N -0.230 119.166 119.070 0.543 0.000 2.969 147 H HA 0.603 5.161 4.556 0.002 0.000 0.269 147 H C 0.486 176.195 175.328 0.636 0.000 1.223 147 H CA 0.204 56.530 56.048 0.463 0.000 1.400 147 H CB 0.414 30.451 29.762 0.458 0.000 1.500 147 H HN 0.261 nan 8.280 nan 0.000 0.486 148 A N 3.646 126.810 122.820 0.572 0.000 2.169 148 A HA 0.199 4.521 4.320 0.002 0.000 0.210 148 A C -0.100 177.921 177.584 0.728 0.000 1.168 148 A CA 0.131 52.558 52.037 0.649 0.000 0.813 148 A CB 0.129 19.495 19.000 0.609 0.000 0.861 148 A HN 0.619 nan 8.150 nan 0.000 0.481 149 F N 0.158 120.382 119.950 0.456 0.000 2.623 149 F HA 0.522 5.050 4.527 0.002 0.000 0.323 149 F C -1.822 174.178 175.800 0.334 0.000 1.158 149 F CA -1.841 56.355 58.000 0.326 0.000 1.030 149 F CB 1.259 40.373 39.000 0.190 0.000 1.280 149 F HN 0.154 nan 8.300 nan 0.000 0.474 150 F N 3.191 123.041 119.950 -0.167 0.000 2.588 150 F HA 0.729 5.257 4.527 0.002 0.000 0.310 150 F C -1.434 174.161 175.800 -0.342 0.000 1.082 150 F CA -0.960 56.935 58.000 -0.175 0.000 0.929 150 F CB 1.716 40.608 39.000 -0.180 0.000 1.254 150 F HN 0.595 nan 8.300 nan 0.000 0.455 151 Q N 1.934 121.660 119.800 -0.124 0.000 2.375 151 Q HA 0.617 4.958 4.340 0.002 0.000 0.271 151 Q C -2.084 173.802 176.000 -0.189 0.000 1.074 151 Q CA -0.703 55.009 55.803 -0.151 0.000 0.808 151 Q CB 2.203 30.947 28.738 0.009 0.000 1.327 151 Q HN 0.719 nan 8.270 nan 0.000 0.441 152 F N 1.813 121.829 119.950 0.109 0.000 2.483 152 F HA 0.573 5.101 4.527 0.002 0.000 0.329 152 F C -0.731 175.189 175.800 0.201 0.000 1.064 152 F CA -0.463 57.631 58.000 0.156 0.000 0.986 152 F CB 1.392 40.453 39.000 0.102 0.000 1.218 152 F HN 0.513 nan 8.300 nan 0.000 0.484 153 Y N 0.606 121.055 120.300 0.248 0.000 2.482 153 Y HA 0.651 5.203 4.550 0.002 0.000 0.334 153 Y C -2.017 173.954 175.900 0.120 0.000 1.091 153 Y CA -1.128 57.053 58.100 0.135 0.000 1.027 153 Y CB 1.449 39.961 38.460 0.087 0.000 1.306 153 Y HN 0.337 nan 8.280 nan 0.000 0.446 154 V N 4.715 124.457 119.914 -0.287 0.000 2.540 154 V HA 0.968 5.089 4.120 0.002 0.000 0.302 154 V C -0.659 175.231 176.094 -0.340 0.000 1.035 154 V CA -0.224 61.974 62.300 -0.171 0.000 0.873 154 V CB 1.192 32.944 31.823 -0.119 0.000 0.992 154 V HN 0.980 nan 8.190 nan 0.000 0.428 155 A N 2.669 125.445 122.820 -0.073 0.000 2.517 155 A HA 0.691 5.012 4.320 0.002 0.000 0.297 155 A C -0.400 177.207 177.584 0.037 0.000 1.050 155 A CA -0.543 51.486 52.037 -0.013 0.000 0.694 155 A CB 1.053 20.177 19.000 0.206 0.000 1.277 155 A HN 0.871 nan 8.150 nan 0.000 0.400 156 D N 1.587 121.997 120.400 0.017 0.000 2.692 156 D HA -0.203 4.438 4.640 0.002 0.000 0.233 156 D C 1.148 177.461 176.300 0.022 0.000 1.172 156 D CA 2.557 56.570 54.000 0.022 0.000 0.636 156 D CB -1.289 39.534 40.800 0.038 0.000 1.028 156 D HN 2.166 nan 8.370 nan 0.000 0.419 157 G N -0.413 108.392 108.800 0.008 0.000 2.168 157 G HA2 -0.377 3.585 3.960 0.002 0.000 0.257 157 G HA3 -0.377 3.585 3.960 0.002 0.000 0.257 157 G C 0.208 175.121 174.900 0.022 0.000 0.997 157 G CA 0.966 46.071 45.100 0.009 0.000 0.708 157 G HN 0.519 nan 8.290 nan 0.000 0.520 158 K N -0.772 119.651 120.400 0.039 0.000 2.324 158 K HA 0.665 4.986 4.320 0.002 0.000 0.253 158 K C -0.592 176.061 176.600 0.088 0.000 0.932 158 K CA -1.070 55.253 56.287 0.060 0.000 0.799 158 K CB 2.185 34.732 32.500 0.078 0.000 1.154 158 K HN 0.101 nan 8.250 nan 0.000 0.425 159 L N 2.007 123.285 121.223 0.091 0.000 2.257 159 L HA 0.374 4.715 4.340 0.002 0.000 0.290 159 L C -0.849 176.152 176.870 0.218 0.000 1.044 159 L CA 0.452 55.380 54.840 0.146 0.000 0.810 159 L CB 1.199 43.321 42.059 0.105 0.000 1.193 159 L HN 0.516 nan 8.230 nan 0.000 0.425 160 S N 3.434 119.312 115.700 0.297 0.000 2.704 160 S HA 0.743 5.214 4.470 0.002 0.000 0.305 160 S C -1.276 173.517 174.600 0.321 0.000 1.107 160 S CA -0.592 57.779 58.200 0.285 0.000 0.993 160 S CB 1.687 65.027 63.200 0.234 0.000 1.110 160 S HN 0.835 nan 8.310 nan 0.000 0.534 161 C N 1.688 121.127 119.300 0.232 0.000 2.891 161 C HA 0.668 5.129 4.460 0.002 0.000 0.342 161 C C -1.408 173.620 174.990 0.064 0.000 1.126 161 C CA -0.352 58.720 59.018 0.089 0.000 1.322 161 C CB 1.078 28.849 27.740 0.052 0.000 1.763 161 C HN 0.975 nan 8.230 nan 0.000 0.491 162 Q N 3.543 123.322 119.800 -0.034 0.000 2.340 162 Q HA 0.750 5.091 4.340 0.002 0.000 0.268 162 Q C -1.674 174.307 176.000 -0.031 0.000 1.031 162 Q CA -0.638 55.105 55.803 -0.099 0.000 0.804 162 Q CB 1.860 30.546 28.738 -0.086 0.000 1.286 162 Q HN 0.800 nan 8.270 nan 0.000 0.448 163 L N 4.015 125.163 121.223 -0.124 0.000 2.346 163 L HA 0.504 4.845 4.340 0.002 0.000 0.276 163 L C -2.016 174.765 176.870 -0.148 0.000 1.006 163 L CA -0.542 54.254 54.840 -0.073 0.000 0.817 163 L CB 1.590 43.540 42.059 -0.181 0.000 1.272 163 L HN 0.719 nan 8.230 nan 0.000 0.421 164 Y N 3.839 124.097 120.300 -0.071 0.000 2.356 164 Y HA 0.458 5.009 4.550 0.002 0.000 0.334 164 Y C -0.467 175.363 175.900 -0.116 0.000 0.958 164 Y CA -0.231 57.762 58.100 -0.179 0.000 1.196 164 Y CB 1.015 39.412 38.460 -0.105 0.000 1.137 164 Y HN 0.734 nan 8.280 nan 0.000 0.485 165 Q N 6.027 125.371 119.800 -0.759 0.000 2.398 165 Q HA 0.227 4.569 4.340 0.002 0.000 0.251 165 Q C 0.881 176.589 176.000 -0.488 0.000 0.999 165 Q CA -0.645 54.955 55.803 -0.340 0.000 0.874 165 Q CB 0.763 29.450 28.738 -0.084 0.000 1.215 165 Q HN 0.944 nan 8.270 nan 0.000 0.470 166 R N 1.146 121.536 120.500 -0.184 0.000 2.152 166 R HA 0.032 4.373 4.340 0.002 0.000 0.232 166 R C 0.354 176.691 176.300 0.061 0.000 1.117 166 R CA 0.827 56.890 56.100 -0.062 0.000 0.981 166 R CB 0.240 30.567 30.300 0.044 0.000 0.870 166 R HN 0.242 nan 8.270 nan 0.000 0.451 167 S N -1.011 114.779 115.700 0.149 0.000 2.575 167 S HA 0.509 4.980 4.470 0.002 0.000 0.278 167 S C -1.728 173.034 174.600 0.270 0.000 1.139 167 S CA -0.809 57.550 58.200 0.265 0.000 0.954 167 S CB 1.680 65.073 63.200 0.321 0.000 1.054 167 S HN 0.354 nan 8.310 nan 0.000 0.483 168 C N 4.566 123.973 119.300 0.179 0.000 2.446 168 C HA 0.580 5.041 4.460 0.002 0.000 0.329 168 C C -0.954 173.803 174.990 -0.389 0.000 1.166 168 C CA -0.642 58.419 59.018 0.071 0.000 1.341 168 C CB 0.776 28.709 27.740 0.322 0.000 1.970 168 C HN 0.943 nan 8.230 nan 0.000 0.452 169 D N 4.485 124.817 120.400 -0.113 0.000 2.422 169 D HA 0.164 4.805 4.640 0.002 0.000 0.227 169 D C 1.172 177.502 176.300 0.050 0.000 1.190 169 D CA 0.091 54.078 54.000 -0.021 0.000 0.905 169 D CB 1.337 42.327 40.800 0.315 0.000 1.034 169 D HN 0.484 nan 8.370 nan 0.000 0.507 170 V N 4.499 124.404 119.914 -0.015 0.000 2.332 170 V HA -0.239 3.882 4.120 0.002 0.000 0.248 170 V C 2.030 178.240 176.094 0.193 0.000 1.055 170 V CA 1.419 63.743 62.300 0.040 0.000 1.038 170 V CB -0.718 31.065 31.823 -0.067 0.000 0.651 170 V HN 0.530 nan 8.190 nan 0.000 0.450 171 F N -0.653 119.392 119.950 0.159 0.000 2.098 171 F HA -0.058 4.470 4.527 0.002 0.000 0.294 171 F C 2.009 177.852 175.800 0.073 0.000 1.107 171 F CA 1.532 59.621 58.000 0.148 0.000 1.234 171 F CB -0.002 39.044 39.000 0.077 0.000 1.002 171 F HN 0.012 nan 8.300 nan 0.000 0.472 172 L N -0.280 121.079 121.223 0.227 0.000 2.130 172 L HA 0.218 4.559 4.340 0.002 0.000 0.200 172 L C 2.601 179.399 176.870 -0.121 0.000 1.075 172 L CA 1.919 56.778 54.840 0.031 0.000 0.768 172 L CB -1.748 40.389 42.059 0.130 0.000 0.933 172 L HN 0.236 nan 8.230 nan 0.000 0.451 173 G N -1.184 107.606 108.800 -0.017 0.000 2.411 173 G HA2 -0.162 3.799 3.960 0.002 0.000 0.213 173 G HA3 -0.162 3.799 3.960 0.002 0.000 0.213 173 G C 1.569 176.487 174.900 0.030 0.000 1.166 173 G CA 0.496 45.579 45.100 -0.028 0.000 0.802 173 G HN 0.256 nan 8.290 nan 0.000 0.533 174 L N 1.818 123.055 121.223 0.023 0.000 2.051 174 L HA -0.025 4.316 4.340 0.002 0.000 0.214 174 L C 0.068 176.855 176.870 -0.139 0.000 1.076 174 L CA 2.075 56.884 54.840 -0.052 0.000 0.758 174 L CB -1.070 40.948 42.059 -0.068 0.000 0.890 174 L HN 0.106 nan 8.230 nan 0.000 0.433 175 P HA -0.164 nan 4.420 nan 0.000 0.215 175 P C 1.615 178.879 177.300 -0.059 0.000 1.153 175 P CA 1.463 64.397 63.100 -0.276 0.000 0.853 175 P CB -0.122 31.410 31.700 -0.280 0.000 0.788 176 F N -0.005 119.831 119.950 -0.189 0.000 2.075 176 F HA -0.155 4.373 4.527 0.002 0.000 0.297 176 F C 2.034 177.760 175.800 -0.124 0.000 1.113 176 F CA 1.489 59.412 58.000 -0.129 0.000 1.218 176 F CB -1.751 37.209 39.000 -0.066 0.000 0.984 176 F HN -0.078 nan 8.300 nan 0.000 0.472 177 N N 0.276 119.058 118.700 0.137 0.000 2.094 177 N HA -0.207 4.534 4.740 0.002 0.000 0.191 177 N C 1.902 177.431 175.510 0.032 0.000 1.023 177 N CA 1.665 54.776 53.050 0.102 0.000 0.857 177 N CB -0.313 38.290 38.487 0.192 0.000 1.013 177 N HN 0.196 nan 8.380 nan 0.000 0.426 178 I N 0.761 121.259 120.570 -0.120 0.000 2.163 178 I HA -0.238 3.933 4.170 0.002 0.000 0.240 178 I C 2.466 178.293 176.117 -0.483 0.000 1.081 178 I CA 0.964 62.086 61.300 -0.298 0.000 1.353 178 I CB -0.439 37.283 38.000 -0.464 0.000 1.054 178 I HN 0.169 nan 8.210 nan 0.000 0.407 179 A N -0.271 122.280 122.820 -0.449 0.000 1.908 179 A HA -0.247 4.074 4.320 0.002 0.000 0.218 179 A C 2.490 179.896 177.584 -0.296 0.000 1.181 179 A CA 2.331 54.069 52.037 -0.498 0.000 0.627 179 A CB -0.863 17.926 19.000 -0.352 0.000 0.818 179 A HN 0.377 nan 8.150 nan 0.000 0.445 180 S N -1.876 113.679 115.700 -0.241 0.000 2.356 180 S HA -0.165 4.307 4.470 0.002 0.000 0.223 180 S C 1.863 176.261 174.600 -0.336 0.000 1.032 180 S CA 1.629 59.687 58.200 -0.236 0.000 1.005 180 S CB -0.471 62.610 63.200 -0.200 0.000 0.867 180 S HN 0.653 nan 8.310 nan 0.000 0.449 181 Y N 1.269 121.326 120.300 -0.406 0.000 2.314 181 Y HA 0.079 4.630 4.550 0.002 0.000 0.293 181 Y C 2.514 178.107 175.900 -0.513 0.000 1.129 181 Y CA 0.718 58.501 58.100 -0.527 0.000 1.201 181 Y CB -0.541 37.410 38.460 -0.847 0.000 0.999 181 Y HN 0.322 nan 8.280 nan 0.000 0.541 182 A N -0.407 122.132 122.820 -0.468 0.000 1.933 182 A HA -0.172 4.149 4.320 0.002 0.000 0.218 182 A C 2.115 179.806 177.584 0.179 0.000 1.175 182 A CA 1.424 53.324 52.037 -0.227 0.000 0.628 182 A CB -0.903 17.801 19.000 -0.493 0.000 0.814 182 A HN 0.398 nan 8.150 nan 0.000 0.444 183 L N -0.841 120.466 121.223 0.139 0.000 2.017 183 L HA -0.099 4.242 4.340 0.002 0.000 0.208 183 L C 2.270 179.141 176.870 0.002 0.000 1.073 183 L CA 1.890 56.773 54.840 0.072 0.000 0.745 183 L CB -0.740 41.222 42.059 -0.162 0.000 0.894 183 L HN 0.367 nan 8.230 nan 0.000 0.432 184 L N -1.225 119.962 121.223 -0.061 0.000 2.079 184 L HA -0.175 4.166 4.340 0.002 0.000 0.210 184 L C 2.376 179.296 176.870 0.084 0.000 1.081 184 L CA 1.677 56.504 54.840 -0.021 0.000 0.752 184 L CB -0.617 41.407 42.059 -0.057 0.000 0.896 184 L HN 0.117 nan 8.230 nan 0.000 0.433 185 V N -0.801 119.197 119.914 0.139 0.000 2.407 185 V HA -0.309 3.812 4.120 0.002 0.000 0.248 185 V C 2.530 178.674 176.094 0.083 0.000 1.055 185 V CA 1.850 64.262 62.300 0.187 0.000 1.049 185 V CB -0.980 30.949 31.823 0.177 0.000 0.662 185 V HN 0.562 nan 8.190 nan 0.000 0.455 186 H N -0.551 118.565 119.070 0.077 0.000 2.357 186 H HA -0.052 4.505 4.556 0.002 0.000 0.301 186 H C 2.384 177.732 175.328 0.033 0.000 1.082 186 H CA 1.889 57.978 56.048 0.069 0.000 1.342 186 H CB -0.001 29.805 29.762 0.074 0.000 1.389 186 H HN 0.389 nan 8.280 nan 0.000 0.511 187 M N -0.417 119.231 119.600 0.079 0.000 2.077 187 M HA -0.172 4.309 4.480 0.002 0.000 0.261 187 M C 2.504 178.780 176.300 -0.041 0.000 1.070 187 M CA 1.271 56.518 55.300 -0.089 0.000 1.125 187 M CB -0.301 32.068 32.600 -0.385 0.000 1.339 187 M HN 0.165 nan 8.290 nan 0.000 0.409 188 M N 0.543 120.106 119.600 -0.061 0.000 2.065 188 M HA -0.173 4.308 4.480 0.002 0.000 0.259 188 M C 2.568 178.829 176.300 -0.065 0.000 1.069 188 M CA 2.034 57.268 55.300 -0.110 0.000 1.110 188 M CB -1.248 31.230 32.600 -0.204 0.000 1.328 188 M HN 0.395 nan 8.290 nan 0.000 0.405 189 A N -0.474 122.331 122.820 -0.025 0.000 1.940 189 A HA -0.239 4.082 4.320 0.002 0.000 0.219 189 A C 2.100 179.694 177.584 0.017 0.000 1.176 189 A CA 1.921 53.953 52.037 -0.009 0.000 0.631 189 A CB -0.870 18.121 19.000 -0.015 0.000 0.814 189 A HN 0.643 nan 8.150 nan 0.000 0.446 190 Q N -1.202 118.632 119.800 0.058 0.000 2.119 190 Q HA -0.174 4.167 4.340 0.002 0.000 0.201 190 Q C 1.875 177.911 176.000 0.060 0.000 0.972 190 Q CA 1.236 57.089 55.803 0.084 0.000 0.847 190 Q CB -0.062 28.772 28.738 0.160 0.000 0.903 190 Q HN 0.621 nan 8.270 nan 0.000 0.433 191 Q N -1.125 118.706 119.800 0.052 0.000 2.369 191 Q HA -0.043 4.298 4.340 0.002 0.000 0.206 191 Q C 1.240 177.231 176.000 -0.015 0.000 0.963 191 Q CA 0.604 56.420 55.803 0.022 0.000 0.894 191 Q CB 0.316 29.057 28.738 0.005 0.000 0.965 191 Q HN 0.395 nan 8.270 nan 0.000 0.475 192 C N 0.682 119.968 119.300 -0.024 0.000 3.125 192 C HA 0.143 4.604 4.460 0.002 0.000 0.284 192 C C 0.032 175.010 174.990 -0.020 0.000 1.386 192 C CA -0.735 58.263 59.018 -0.034 0.000 1.763 192 C CB -0.272 27.433 27.740 -0.059 0.000 2.377 192 C HN 0.441 nan 8.230 nan 0.000 0.620 193 D N 1.394 121.790 120.400 -0.006 0.000 2.708 193 D HA -0.152 4.489 4.640 0.002 0.000 0.236 193 D C -0.207 176.092 176.300 -0.001 0.000 1.146 193 D CA 0.904 54.904 54.000 -0.000 0.000 0.662 193 D CB -0.786 40.012 40.800 -0.004 0.000 1.059 193 D HN 0.489 nan 8.370 nan 0.000 0.428 194 L N -0.189 121.033 121.223 -0.001 0.000 2.286 194 L HA 0.408 4.750 4.340 0.002 0.000 0.265 194 L C 0.895 177.770 176.870 0.009 0.000 1.012 194 L CA -0.931 53.910 54.840 0.002 0.000 0.818 194 L CB 1.533 43.589 42.059 -0.005 0.000 1.337 194 L HN -0.221 nan 8.230 nan 0.000 0.438 195 E N 0.652 120.860 120.200 0.014 0.000 2.227 195 E HA 0.332 4.683 4.350 0.002 0.000 0.268 195 E C -0.892 175.710 176.600 0.003 0.000 0.990 195 E CA -0.602 55.806 56.400 0.015 0.000 0.856 195 E CB 2.207 31.922 29.700 0.026 0.000 1.159 195 E HN 0.317 nan 8.360 nan 0.000 0.401 196 V N -0.398 119.495 119.914 -0.034 0.000 2.614 196 V HA 0.604 4.725 4.120 0.002 0.000 0.291 196 V C 0.675 176.781 176.094 0.019 0.000 1.049 196 V CA 0.087 62.347 62.300 -0.068 0.000 1.038 196 V CB 0.779 32.439 31.823 -0.273 0.000 0.980 196 V HN 0.691 nan 8.190 nan 0.000 0.481 197 G N 3.290 112.132 108.800 0.070 0.000 3.434 197 G HA2 0.354 4.316 3.960 0.002 0.000 0.192 197 G HA3 0.354 4.316 3.960 0.002 0.000 0.192 197 G C -0.541 174.435 174.900 0.128 0.000 1.704 197 G CA -0.351 44.812 45.100 0.105 0.000 0.936 197 G HN 0.710 nan 8.290 nan 0.000 0.623 198 D N -0.302 120.186 120.400 0.147 0.000 2.198 198 D HA 0.433 5.074 4.640 0.002 0.000 0.247 198 D C -1.436 175.011 176.300 0.246 0.000 1.010 198 D CA -0.243 53.857 54.000 0.166 0.000 0.880 198 D CB 2.379 43.231 40.800 0.088 0.000 1.209 198 D HN 0.043 nan 8.370 nan 0.000 0.451 199 F N 2.259 122.305 119.950 0.160 0.000 2.388 199 F HA 0.338 4.866 4.527 0.002 0.000 0.358 199 F C -1.014 174.929 175.800 0.238 0.000 1.122 199 F CA -0.883 57.220 58.000 0.170 0.000 1.056 199 F CB 0.827 39.920 39.000 0.155 0.000 1.155 199 F HN -0.041 nan 8.300 nan 0.000 0.461 200 V N 7.127 126.724 119.914 -0.529 0.000 2.350 200 V HA 0.112 4.233 4.120 0.002 0.000 0.276 200 V C -0.854 174.808 176.094 -0.719 0.000 1.028 200 V CA -0.704 61.314 62.300 -0.470 0.000 0.860 200 V CB 0.791 32.462 31.823 -0.252 0.000 0.990 200 V HN 0.828 nan 8.190 nan 0.000 0.453 201 W N 4.693 125.601 121.300 -0.654 0.000 2.361 201 W HA 0.615 5.276 4.660 0.002 0.000 0.309 201 W C 0.016 176.413 176.519 -0.204 0.000 1.122 201 W CA 0.006 57.096 57.345 -0.424 0.000 1.208 201 W CB 1.469 30.874 29.460 -0.091 0.000 1.246 201 W HN 0.519 nan 8.180 nan 0.000 0.490 202 T N 4.696 118.743 114.554 -0.846 0.000 2.841 202 T HA 0.664 5.015 4.350 0.002 0.000 0.283 202 T C -0.251 173.565 174.700 -1.473 0.000 1.000 202 T CA -0.504 61.122 62.100 -0.791 0.000 0.977 202 T CB 1.404 70.032 68.868 -0.401 0.000 0.979 202 T HN 0.574 nan 8.240 nan 0.000 0.446 203 G N 0.626 108.696 108.800 -1.216 0.000 2.524 203 G HA2 0.615 4.576 3.960 0.002 0.000 0.310 203 G HA3 0.615 4.576 3.960 0.002 0.000 0.310 203 G C 0.440 174.913 174.900 -0.710 0.000 1.279 203 G CA -0.496 43.924 45.100 -1.134 0.000 0.974 203 G HN 0.819 nan 8.290 nan 0.000 0.484 204 G N -0.249 108.178 108.800 -0.622 0.000 2.722 204 G HA2 0.156 4.117 3.960 0.002 0.000 0.201 204 G HA3 0.156 4.117 3.960 0.002 0.000 0.201 204 G C -0.048 174.833 174.900 -0.033 0.000 1.926 204 G CA 0.078 44.949 45.100 -0.382 0.000 0.872 204 G HN 0.554 nan 8.290 nan 0.000 0.581 205 D N 1.590 122.137 120.400 0.246 0.000 2.402 205 D HA 0.266 4.907 4.640 0.002 0.000 0.235 205 D C -0.502 175.984 176.300 0.311 0.000 1.226 205 D CA 0.158 54.369 54.000 0.351 0.000 0.918 205 D CB 0.105 41.093 40.800 0.312 0.000 1.043 205 D HN -0.034 nan 8.370 nan 0.000 0.506 206 T N 5.500 120.189 114.554 0.225 0.000 2.743 206 T HA 0.281 4.632 4.350 0.002 0.000 0.292 206 T C 0.021 174.770 174.700 0.082 0.000 0.972 206 T CA -0.664 61.512 62.100 0.126 0.000 0.967 206 T CB 0.707 69.665 68.868 0.150 0.000 0.926 206 T HN 0.423 nan 8.240 nan 0.000 0.459 207 H N 1.670 120.748 119.070 0.014 0.000 2.949 207 H HA 0.704 5.261 4.556 0.002 0.000 0.356 207 H C -1.795 173.484 175.328 -0.081 0.000 1.212 207 H CA -1.471 54.532 56.048 -0.075 0.000 1.136 207 H CB 1.191 30.841 29.762 -0.187 0.000 1.869 207 H HN 0.264 nan 8.280 nan 0.000 0.556 208 L N 1.896 123.130 121.223 0.018 0.000 2.349 208 L HA 0.293 4.634 4.340 0.002 0.000 0.278 208 L C -1.024 175.837 176.870 -0.015 0.000 0.996 208 L CA -0.726 54.141 54.840 0.046 0.000 0.825 208 L CB 0.745 42.829 42.059 0.041 0.000 1.243 208 L HN 0.536 nan 8.230 nan 0.000 0.412 209 Y N 1.640 121.937 120.300 -0.004 0.000 2.411 209 Y HA 0.024 4.576 4.550 0.002 0.000 0.333 209 Y C 1.896 177.709 175.900 -0.146 0.000 1.186 209 Y CA 0.918 58.916 58.100 -0.171 0.000 1.381 209 Y CB 1.103 39.245 38.460 -0.529 0.000 1.273 209 Y HN 0.814 nan 8.280 nan 0.000 0.546 210 S N 0.839 116.582 115.700 0.073 0.000 2.387 210 S HA -0.273 4.198 4.470 0.002 0.000 0.230 210 S C 1.145 175.771 174.600 0.043 0.000 1.035 210 S CA 1.614 59.844 58.200 0.049 0.000 1.014 210 S CB -0.482 62.746 63.200 0.047 0.000 0.836 210 S HN 0.836 nan 8.310 nan 0.000 0.466 211 N N 0.724 119.436 118.700 0.021 0.000 2.362 211 N HA 0.019 4.760 4.740 0.002 0.000 0.211 211 N C 0.347 175.946 175.510 0.149 0.000 1.170 211 N CA 0.142 53.218 53.050 0.044 0.000 0.828 211 N CB -0.952 37.550 38.487 0.024 0.000 1.034 211 N HN 0.734 nan 8.380 nan 0.000 0.475 212 H N -1.431 117.618 119.070 -0.036 0.000 3.058 212 H HA 0.260 4.817 4.556 0.002 0.000 0.266 212 H C 0.993 176.216 175.328 -0.174 0.000 1.135 212 H CA -0.560 55.374 56.048 -0.189 0.000 1.174 212 H CB 0.632 30.311 29.762 -0.139 0.000 1.581 212 H HN -0.010 nan 8.280 nan 0.000 0.553 213 M N 1.056 120.691 119.600 0.058 0.000 2.073 213 M HA -0.178 4.303 4.480 0.002 0.000 0.258 213 M C 1.489 177.838 176.300 0.082 0.000 1.070 213 M CA 1.525 56.864 55.300 0.065 0.000 1.103 213 M CB -0.593 32.074 32.600 0.111 0.000 1.321 213 M HN 0.289 nan 8.290 nan 0.000 0.405 214 D N 0.130 120.564 120.400 0.056 0.000 2.087 214 D HA -0.176 4.465 4.640 0.002 0.000 0.192 214 D C 2.036 178.342 176.300 0.010 0.000 0.993 214 D CA 1.456 55.490 54.000 0.057 0.000 0.828 214 D CB -0.444 40.368 40.800 0.021 0.000 0.968 214 D HN 0.482 nan 8.370 nan 0.000 0.448 215 Q N 0.457 120.191 119.800 -0.109 0.000 2.234 215 Q HA -0.116 4.225 4.340 0.002 0.000 0.206 215 Q C 1.960 177.932 176.000 -0.048 0.000 0.980 215 Q CA 1.146 56.854 55.803 -0.158 0.000 0.869 215 Q CB -1.221 27.234 28.738 -0.473 0.000 0.912 215 Q HN 0.187 nan 8.270 nan 0.000 0.436 216 T N 1.183 115.680 114.554 -0.094 0.000 2.737 216 T HA -0.100 4.251 4.350 0.002 0.000 0.265 216 T C 1.582 176.242 174.700 -0.067 0.000 1.038 216 T CA 1.357 63.462 62.100 0.008 0.000 1.144 216 T CB -0.228 68.574 68.868 -0.110 0.000 0.866 216 T HN 0.454 nan 8.240 nan 0.000 0.434 217 H N 0.597 119.693 119.070 0.045 0.000 2.462 217 H HA 0.128 4.685 4.556 0.002 0.000 0.292 217 H C 2.277 177.623 175.328 0.029 0.000 1.049 217 H CA 0.496 56.561 56.048 0.029 0.000 1.334 217 H CB -0.310 29.460 29.762 0.014 0.000 1.404 217 H HN 0.185 nan 8.280 nan 0.000 0.544 218 L N 1.122 122.424 121.223 0.131 0.000 2.017 218 L HA -0.198 4.143 4.340 0.002 0.000 0.208 218 L C 2.316 179.225 176.870 0.065 0.000 1.073 218 L CA 1.744 56.636 54.840 0.087 0.000 0.745 218 L CB -0.630 41.473 42.059 0.073 0.000 0.894 218 L HN 0.275 nan 8.230 nan 0.000 0.432 219 Q N -0.673 119.185 119.800 0.097 0.000 2.084 219 Q HA -0.239 4.102 4.340 0.002 0.000 0.202 219 Q C 2.171 178.183 176.000 0.021 0.000 0.978 219 Q CA 1.348 57.195 55.803 0.073 0.000 0.844 219 Q CB -0.081 28.764 28.738 0.179 0.000 0.898 219 Q HN 0.402 nan 8.270 nan 0.000 0.426 220 L N 0.911 122.154 121.223 0.034 0.000 2.261 220 L HA -0.106 4.235 4.340 0.002 0.000 0.216 220 L C 2.060 178.941 176.870 0.018 0.000 1.114 220 L CA 1.970 56.821 54.840 0.018 0.000 0.777 220 L CB -0.680 41.393 42.059 0.023 0.000 0.910 220 L HN 0.364 nan 8.230 nan 0.000 0.440 221 S N -1.643 114.067 115.700 0.016 0.000 2.631 221 S HA 0.146 4.617 4.470 0.002 0.000 0.217 221 S C 0.782 175.357 174.600 -0.043 0.000 0.958 221 S CA -0.477 57.726 58.200 0.005 0.000 0.920 221 S CB -0.108 63.105 63.200 0.021 0.000 0.776 221 S HN 0.291 nan 8.310 nan 0.000 0.517 222 R N 0.940 121.373 120.500 -0.112 0.000 2.598 222 R HA 0.542 4.883 4.340 0.002 0.000 0.279 222 R C -0.927 175.292 176.300 -0.135 0.000 0.984 222 R CA -0.689 55.255 56.100 -0.261 0.000 0.999 222 R CB 0.668 30.549 30.300 -0.698 0.000 1.114 222 R HN 0.136 nan 8.270 nan 0.000 0.493 223 E N 2.340 122.525 120.200 -0.025 0.000 2.200 223 E HA 0.259 4.610 4.350 0.002 0.000 0.283 223 E C -2.331 174.380 176.600 0.185 0.000 1.015 223 E CA -2.134 54.322 56.400 0.094 0.000 0.819 223 E CB 1.014 30.787 29.700 0.122 0.000 1.081 223 E HN 0.188 nan 8.360 nan 0.000 0.397 224 P HA 0.105 nan 4.420 nan 0.000 0.269 224 P C -0.658 176.727 177.300 0.141 0.000 1.215 224 P CA 0.048 63.235 63.100 0.145 0.000 0.780 224 P CB 0.685 32.451 31.700 0.110 0.000 0.898 225 R N 2.196 122.773 120.500 0.128 0.000 2.797 225 R HA 0.539 4.880 4.340 0.002 0.000 0.251 225 R C -2.078 174.267 176.300 0.076 0.000 1.107 225 R CA -1.781 54.363 56.100 0.074 0.000 1.084 225 R CB -0.294 30.014 30.300 0.014 0.000 1.205 225 R HN 0.348 nan 8.270 nan 0.000 0.515 226 P HA 0.011 nan 4.420 nan 0.000 0.269 226 P C -0.967 176.389 177.300 0.093 0.000 1.209 226 P CA -0.321 62.820 63.100 0.069 0.000 0.776 226 P CB 0.439 32.171 31.700 0.052 0.000 0.876 227 L N 5.572 126.855 121.223 0.100 0.000 2.456 227 L HA 0.230 4.571 4.340 0.002 0.000 0.272 227 L C -1.689 175.257 176.870 0.127 0.000 1.189 227 L CA -1.410 53.501 54.840 0.118 0.000 0.846 227 L CB -0.698 41.425 42.059 0.108 0.000 1.111 227 L HN 0.371 nan 8.230 nan 0.000 0.475 228 P HA 0.157 nan 4.420 nan 0.000 0.275 228 P C -1.205 176.156 177.300 0.101 0.000 1.266 228 P CA -0.535 62.644 63.100 0.131 0.000 0.793 228 P CB 0.759 32.531 31.700 0.121 0.000 1.074 229 K N 0.611 121.034 120.400 0.039 0.000 2.207 229 K HA 0.463 4.784 4.320 0.002 0.000 0.255 229 K C -0.415 176.116 176.600 -0.116 0.000 0.941 229 K CA -0.924 55.367 56.287 0.006 0.000 0.825 229 K CB 1.394 33.898 32.500 0.008 0.000 1.119 229 K HN 0.464 nan 8.250 nan 0.000 0.430 230 L N 4.373 125.477 121.223 -0.199 0.000 2.282 230 L HA 0.434 4.775 4.340 0.002 0.000 0.288 230 L C -1.036 175.680 176.870 -0.258 0.000 1.033 230 L CA -0.636 53.949 54.840 -0.425 0.000 0.807 230 L CB 0.680 42.225 42.059 -0.857 0.000 1.209 230 L HN 0.460 nan 8.230 nan 0.000 0.423 231 I N 6.645 127.096 120.570 -0.200 0.000 2.418 231 I HA 0.377 4.548 4.170 0.002 0.000 0.287 231 I C 0.050 176.109 176.117 -0.097 0.000 1.008 231 I CA -0.524 60.708 61.300 -0.114 0.000 1.104 231 I CB 1.813 39.758 38.000 -0.091 0.000 1.264 231 I HN 0.490 nan 8.210 nan 0.000 0.438 232 I N 6.293 126.826 120.570 -0.062 0.000 2.312 232 I HA 0.257 4.428 4.170 0.002 0.000 0.290 232 I C 1.111 177.162 176.117 -0.111 0.000 1.008 232 I CA -0.421 60.827 61.300 -0.086 0.000 1.226 232 I CB 1.182 39.190 38.000 0.014 0.000 1.371 232 I HN 0.497 nan 8.210 nan 0.000 0.468 233 K N 5.475 125.773 120.400 -0.170 0.000 2.444 233 K HA 0.144 4.465 4.320 0.002 0.000 0.193 233 K C 0.493 177.005 176.600 -0.147 0.000 1.024 233 K CA 0.225 56.428 56.287 -0.140 0.000 1.077 233 K CB 0.283 32.697 32.500 -0.144 0.000 0.833 233 K HN 0.494 nan 8.250 nan 0.000 0.517 234 R N 0.912 121.301 120.500 -0.185 0.000 2.629 234 R HA 0.164 4.505 4.340 0.002 0.000 0.266 234 R C -1.911 174.247 176.300 -0.236 0.000 1.051 234 R CA -0.695 55.286 56.100 -0.198 0.000 0.895 234 R CB 1.355 31.516 30.300 -0.232 0.000 1.246 234 R HN -0.162 nan 8.270 nan 0.000 0.459 235 K N 4.647 124.931 120.400 -0.193 0.000 2.354 235 K HA 0.389 4.710 4.320 0.002 0.000 0.257 235 K C -2.329 174.125 176.600 -0.244 0.000 1.062 235 K CA -1.803 54.373 56.287 -0.186 0.000 0.971 235 K CB 1.175 33.624 32.500 -0.084 0.000 1.305 235 K HN 0.343 nan 8.250 nan 0.000 0.449 236 P HA 0.065 nan 4.420 nan 0.000 0.272 236 P C 0.144 177.340 177.300 -0.174 0.000 1.230 236 P CA -0.259 62.634 63.100 -0.345 0.000 0.788 236 P CB 0.876 32.229 31.700 -0.579 0.000 0.949 237 E N 0.080 120.220 120.200 -0.100 0.000 2.153 237 E HA -0.087 4.264 4.350 0.002 0.000 0.194 237 E C 0.445 177.037 176.600 -0.013 0.000 0.988 237 E CA 1.057 57.432 56.400 -0.042 0.000 0.811 237 E CB -0.031 29.659 29.700 -0.017 0.000 0.746 237 E HN 0.522 nan 8.360 nan 0.000 0.466 238 S N -1.872 113.828 115.700 -0.000 0.000 2.588 238 S HA 0.272 4.743 4.470 0.002 0.000 0.275 238 S C 0.677 175.304 174.600 0.045 0.000 1.130 238 S CA -0.810 57.406 58.200 0.026 0.000 0.855 238 S CB 0.818 64.088 63.200 0.116 0.000 1.116 238 S HN 0.121 nan 8.310 nan 0.000 0.472 239 I N 0.163 120.677 120.570 -0.095 0.000 2.756 239 I HA 0.030 4.201 4.170 0.002 0.000 0.262 239 I C 0.271 176.368 176.117 -0.034 0.000 1.225 239 I CA 1.037 62.309 61.300 -0.047 0.000 1.472 239 I CB -0.158 37.623 38.000 -0.365 0.000 1.094 239 I HN 0.680 nan 8.210 nan 0.000 0.454 240 F N -0.061 120.026 119.950 0.228 0.000 2.732 240 F HA 0.109 4.638 4.527 0.003 0.000 0.303 240 F C 1.170 177.078 175.800 0.181 0.000 1.110 240 F CA 0.082 58.197 58.000 0.191 0.000 1.355 240 F CB -0.357 38.719 39.000 0.127 0.000 1.081 240 F HN 0.040 nan 8.300 nan 0.000 0.565 241 D N -1.707 118.869 120.400 0.293 0.000 2.368 241 D HA 0.059 4.700 4.640 0.002 0.000 0.218 241 D C -0.063 176.280 176.300 0.072 0.000 1.112 241 D CA 0.145 54.231 54.000 0.143 0.000 0.834 241 D CB 0.043 40.854 40.800 0.019 0.000 0.953 241 D HN 0.122 nan 8.370 nan 0.000 0.505 242 Y N 0.768 121.117 120.300 0.081 0.000 2.326 242 Y HA 0.391 4.942 4.550 0.002 0.000 0.333 242 Y C 1.043 176.999 175.900 0.093 0.000 1.240 242 Y CA -0.235 57.890 58.100 0.041 0.000 1.365 242 Y CB 0.778 39.306 38.460 0.114 0.000 1.289 242 Y HN -0.364 nan 8.280 nan 0.000 0.548 243 R N 1.279 121.869 120.500 0.150 0.000 2.807 243 R HA 0.206 4.547 4.340 0.002 0.000 0.276 243 R C 0.247 176.677 176.300 0.215 0.000 0.979 243 R CA -0.866 55.349 56.100 0.192 0.000 0.928 243 R CB 1.078 31.441 30.300 0.106 0.000 1.191 243 R HN 0.684 nan 8.270 nan 0.000 0.471 244 F N 2.286 122.321 119.950 0.141 0.000 2.063 244 F HA -0.265 4.263 4.527 0.002 0.000 0.298 244 F C 1.501 177.357 175.800 0.092 0.000 1.109 244 F CA 2.148 60.206 58.000 0.097 0.000 1.212 244 F CB 0.162 39.130 39.000 -0.053 0.000 0.973 244 F HN 0.599 nan 8.300 nan 0.000 0.480 245 E N 0.230 120.467 120.200 0.061 0.000 2.331 245 E HA -0.190 4.161 4.350 0.002 0.000 0.199 245 E C 1.593 178.064 176.600 -0.216 0.000 1.008 245 E CA 1.266 57.620 56.400 -0.075 0.000 0.843 245 E CB -0.608 29.106 29.700 0.024 0.000 0.761 245 E HN 0.509 nan 8.360 nan 0.000 0.507 246 D N -0.547 119.646 120.400 -0.345 0.000 2.347 246 D HA -0.047 4.594 4.640 0.002 0.000 0.215 246 D C -0.262 175.646 176.300 -0.653 0.000 0.976 246 D CA 0.538 54.225 54.000 -0.523 0.000 0.884 246 D CB 0.051 40.451 40.800 -0.666 0.000 0.915 246 D HN 0.156 nan 8.370 nan 0.000 0.526 247 F N 0.681 120.477 119.950 -0.258 0.000 2.443 247 F HA 0.464 4.992 4.527 0.002 0.000 0.335 247 F C 0.522 176.101 175.800 -0.369 0.000 1.104 247 F CA -0.896 56.905 58.000 -0.331 0.000 1.013 247 F CB 1.532 40.278 39.000 -0.424 0.000 1.136 247 F HN -0.418 nan 8.300 nan 0.000 0.470 248 E N 2.593 122.714 120.200 -0.132 0.000 2.274 248 E HA 0.440 4.791 4.350 0.002 0.000 0.269 248 E C -1.377 175.108 176.600 -0.192 0.000 0.891 248 E CA -0.395 55.906 56.400 -0.164 0.000 0.784 248 E CB 1.351 30.975 29.700 -0.128 0.000 1.225 248 E HN 0.349 nan 8.360 nan 0.000 0.412 249 I N 3.474 123.919 120.570 -0.208 0.000 2.331 249 I HA 0.289 4.460 4.170 0.002 0.000 0.292 249 I C 0.147 176.204 176.117 -0.100 0.000 0.998 249 I CA -0.377 60.794 61.300 -0.215 0.000 1.267 249 I CB 1.175 39.014 38.000 -0.268 0.000 1.386 249 I HN 0.446 nan 8.210 nan 0.000 0.476 250 E N 3.445 123.604 120.200 -0.068 0.000 2.244 250 E HA 0.423 4.774 4.350 0.002 0.000 0.266 250 E C 0.456 177.076 176.600 0.032 0.000 0.914 250 E CA -0.499 55.892 56.400 -0.016 0.000 0.794 250 E CB 1.910 31.595 29.700 -0.024 0.000 1.210 250 E HN 0.788 nan 8.360 nan 0.000 0.414 251 G N 2.144 110.972 108.800 0.046 0.000 2.273 251 G HA2 -0.317 3.645 3.960 0.002 0.000 0.280 251 G HA3 -0.317 3.645 3.960 0.002 0.000 0.280 251 G C -0.433 174.544 174.900 0.127 0.000 1.047 251 G CA 0.585 45.723 45.100 0.063 0.000 0.869 251 G HN 0.410 nan 8.290 nan 0.000 0.502 252 Y N 0.963 121.249 120.300 -0.023 0.000 2.518 252 Y HA 0.537 5.088 4.550 0.002 0.000 0.344 252 Y C -0.097 175.788 175.900 -0.025 0.000 0.982 252 Y CA -1.930 56.158 58.100 -0.020 0.000 1.234 252 Y CB 1.193 39.637 38.460 -0.027 0.000 1.114 252 Y HN 0.151 nan 8.280 nan 0.000 0.515 253 D N 8.969 129.210 120.400 -0.266 0.000 2.456 253 D HA 0.319 4.960 4.640 0.002 0.000 0.287 253 D C -2.850 173.204 176.300 -0.409 0.000 1.186 253 D CA -1.984 51.826 54.000 -0.318 0.000 0.916 253 D CB 0.906 41.609 40.800 -0.162 0.000 1.029 253 D HN 0.266 nan 8.370 nan 0.000 0.498 254 P HA 0.176 nan 4.420 nan 0.000 0.279 254 P C -0.121 177.027 177.300 -0.253 0.000 1.276 254 P CA -0.436 62.419 63.100 -0.408 0.000 0.801 254 P CB 1.257 32.637 31.700 -0.533 0.000 1.127 255 H N -0.778 118.232 119.070 -0.100 0.000 2.534 255 H HA 0.263 4.820 4.556 0.002 0.000 0.364 255 H C -1.784 173.524 175.328 -0.034 0.000 1.328 255 H CA -1.159 54.862 56.048 -0.045 0.000 1.415 255 H CB -0.307 29.451 29.762 -0.006 0.000 1.573 255 H HN 0.262 nan 8.280 nan 0.000 0.601 256 P HA -0.019 nan 4.420 nan 0.000 0.267 256 P C 0.234 177.590 177.300 0.094 0.000 1.200 256 P CA 0.082 63.230 63.100 0.080 0.000 0.772 256 P CB 0.328 32.073 31.700 0.076 0.000 0.855 257 G N 2.001 110.850 108.800 0.083 0.000 2.667 257 G HA2 0.427 4.388 3.960 0.002 0.000 0.250 257 G HA3 0.427 4.388 3.960 0.002 0.000 0.250 257 G C -0.660 174.308 174.900 0.113 0.000 1.212 257 G CA -0.412 44.748 45.100 0.100 0.000 0.874 257 G HN 0.448 nan 8.290 nan 0.000 0.561 258 I N 0.174 120.834 120.570 0.151 0.000 2.500 258 I HA 0.226 4.397 4.170 0.002 0.000 0.286 258 I C -0.271 175.960 176.117 0.191 0.000 1.063 258 I CA -0.708 60.702 61.300 0.184 0.000 1.062 258 I CB 2.181 40.363 38.000 0.304 0.000 1.223 258 I HN 0.340 nan 8.210 nan 0.000 0.435 259 K N 4.696 125.151 120.400 0.092 0.000 2.237 259 K HA 0.763 5.084 4.320 0.002 0.000 0.270 259 K C -0.267 176.322 176.600 -0.018 0.000 1.015 259 K CA -0.319 55.998 56.287 0.050 0.000 0.949 259 K CB 1.344 33.855 32.500 0.020 0.000 0.976 259 K HN 0.706 nan 8.250 nan 0.000 0.472 260 A N 3.101 125.897 122.820 -0.040 0.000 2.540 260 A HA 0.419 4.740 4.320 0.002 0.000 0.297 260 A C -2.700 174.854 177.584 -0.049 0.000 1.056 260 A CA -1.377 50.561 52.037 -0.164 0.000 0.700 260 A CB 0.979 19.637 19.000 -0.568 0.000 1.280 260 A HN 0.572 nan 8.150 nan 0.000 0.398 261 P HA 0.272 nan 4.420 nan 0.000 0.276 261 P C -0.262 177.114 177.300 0.126 0.000 1.235 261 P CA 0.019 63.152 63.100 0.055 0.000 0.772 261 P CB 1.408 33.126 31.700 0.031 0.000 0.871 262 V N 3.556 123.501 119.914 0.053 0.000 2.488 262 V HA 0.415 4.536 4.120 0.002 0.000 0.277 262 V C 0.280 176.358 176.094 -0.027 0.000 1.046 262 V CA -0.503 61.831 62.300 0.056 0.000 0.986 262 V CB 0.381 32.265 31.823 0.102 0.000 0.989 262 V HN 0.787 nan 8.190 nan 0.000 0.475 263 A N 8.049 130.761 122.820 -0.180 0.000 2.409 263 A HA 0.581 4.902 4.320 0.002 0.000 0.267 263 A C -0.025 177.589 177.584 0.050 0.000 1.127 263 A CA -0.241 51.662 52.037 -0.223 0.000 0.795 263 A CB -0.107 18.499 19.000 -0.657 0.000 1.061 263 A HN 0.851 nan 8.150 nan 0.000 0.502 264 I N 0.000 120.607 120.570 0.062 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.395 61.300 0.159 0.000 1.566 264 I CB 0.000 37.922 38.000 -0.131 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494