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 1fwm_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 QLYQQSCDVF 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 0.000 176.644 176.600 0.074 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.531 32.500 0.051 0.000 1.064 3 Q N 0.207 120.048 119.800 0.070 0.000 2.084 3 Q HA -0.138 4.203 4.340 0.003 0.000 0.202 3 Q C 1.705 177.770 176.000 0.109 0.000 0.978 3 Q CA 2.265 58.082 55.803 0.024 0.000 0.844 3 Q CB -0.390 28.236 28.738 -0.187 0.000 0.898 3 Q HN 0.427 nan 8.270 nan 0.000 0.426 4 Y N 0.771 121.111 120.300 0.067 0.000 2.145 4 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 4 Y C 1.658 177.537 175.900 -0.034 0.000 1.145 4 Y CA 1.383 59.488 58.100 0.008 0.000 1.148 4 Y CB -0.185 38.277 38.460 0.002 0.000 0.981 4 Y HN 0.036 nan 8.280 nan 0.000 0.507 5 L N -0.025 121.187 121.223 -0.017 0.000 2.083 5 L HA -0.217 4.125 4.340 0.003 0.000 0.209 5 L C 2.301 179.089 176.870 -0.137 0.000 1.083 5 L CA 1.750 56.521 54.840 -0.115 0.000 0.752 5 L CB -0.530 41.532 42.059 0.007 0.000 0.899 5 L HN 0.318 nan 8.230 nan 0.000 0.433 6 E N -0.136 120.018 120.200 -0.077 0.000 2.152 6 E HA -0.196 4.156 4.350 0.003 0.000 0.192 6 E C 2.264 178.792 176.600 -0.120 0.000 0.983 6 E CA 0.595 56.957 56.400 -0.063 0.000 0.818 6 E CB 0.020 29.714 29.700 -0.010 0.000 0.758 6 E HN 0.403 nan 8.360 nan 0.000 0.467 7 L N 0.654 121.764 121.223 -0.188 0.000 2.046 7 L HA -0.188 4.154 4.340 0.003 0.000 0.208 7 L C 2.251 178.923 176.870 -0.330 0.000 1.077 7 L CA 1.383 56.020 54.840 -0.339 0.000 0.747 7 L CB -0.209 41.629 42.059 -0.369 0.000 0.896 7 L HN 0.288 nan 8.230 nan 0.000 0.432 8 M N -0.737 118.637 119.600 -0.376 0.000 2.065 8 M HA -0.282 4.199 4.480 0.003 0.000 0.259 8 M C 2.186 178.368 176.300 -0.198 0.000 1.069 8 M CA 1.891 57.002 55.300 -0.316 0.000 1.110 8 M CB -0.540 31.837 32.600 -0.372 0.000 1.328 8 M HN 0.241 nan 8.290 nan 0.000 0.405 9 Q N 0.873 120.577 119.800 -0.160 0.000 2.234 9 Q HA -0.142 4.200 4.340 0.003 0.000 0.206 9 Q C 1.805 177.760 176.000 -0.074 0.000 0.980 9 Q CA 1.637 57.385 55.803 -0.092 0.000 0.869 9 Q CB -0.215 28.488 28.738 -0.059 0.000 0.912 9 Q HN 0.313 nan 8.270 nan 0.000 0.436 10 K N -0.592 119.746 120.400 -0.103 0.000 2.062 10 K HA -0.076 4.246 4.320 0.003 0.000 0.205 10 K C 1.866 178.425 176.600 -0.068 0.000 1.051 10 K CA 1.320 57.559 56.287 -0.080 0.000 0.941 10 K CB -0.174 32.258 32.500 -0.113 0.000 0.719 10 K HN 0.278 nan 8.250 nan 0.000 0.440 11 V N 0.468 120.325 119.914 -0.095 0.000 2.626 11 V HA -0.141 3.980 4.120 0.003 0.000 0.252 11 V C 1.912 177.990 176.094 -0.026 0.000 1.067 11 V CA 1.235 63.503 62.300 -0.052 0.000 1.081 11 V CB -0.313 31.476 31.823 -0.057 0.000 0.686 11 V HN 0.232 nan 8.190 nan 0.000 0.468 12 L N 0.111 121.312 121.223 -0.036 0.000 2.156 12 L HA -0.042 4.299 4.340 0.003 0.000 0.208 12 L C 2.406 179.286 176.870 0.017 0.000 1.095 12 L CA 1.782 56.621 54.840 -0.003 0.000 0.770 12 L CB -0.613 41.443 42.059 -0.005 0.000 0.914 12 L HN 0.328 nan 8.230 nan 0.000 0.439 13 D N -0.278 120.125 120.400 0.005 0.000 2.183 13 D HA -0.092 4.550 4.640 0.003 0.000 0.205 13 D C 1.615 177.923 176.300 0.014 0.000 0.962 13 D CA 1.019 55.026 54.000 0.013 0.000 0.849 13 D CB 0.194 40.999 40.800 0.008 0.000 0.978 13 D HN 0.379 nan 8.370 nan 0.000 0.488 14 E N 0.062 120.269 120.200 0.011 0.000 2.562 14 E HA 0.243 4.594 4.350 0.003 0.000 0.214 14 E C 0.951 177.566 176.600 0.025 0.000 0.979 14 E CA -0.272 56.140 56.400 0.020 0.000 1.002 14 E CB 1.146 30.860 29.700 0.024 0.000 1.048 14 E HN 0.003 nan 8.360 nan 0.000 0.488 15 G N 1.116 109.928 108.800 0.020 0.000 2.544 15 G HA2 0.203 4.164 3.960 0.003 0.000 0.242 15 G HA3 0.203 4.164 3.960 0.003 0.000 0.242 15 G C -0.119 174.795 174.900 0.024 0.000 1.247 15 G CA -0.002 45.114 45.100 0.026 0.000 0.840 15 G HN -0.089 nan 8.290 nan 0.000 0.578 16 T N 1.344 115.912 114.554 0.024 0.000 2.888 16 T HA 0.350 4.702 4.350 0.003 0.000 0.284 16 T C 0.016 174.720 174.700 0.007 0.000 1.017 16 T CA -0.464 61.645 62.100 0.015 0.000 1.022 16 T CB 1.717 70.593 68.868 0.012 0.000 1.013 16 T HN 0.504 nan 8.240 nan 0.000 0.465 17 Q N 1.990 121.792 119.800 0.002 0.000 2.296 17 Q HA 0.341 4.682 4.340 0.003 0.000 0.262 17 Q C -0.353 175.639 176.000 -0.014 0.000 0.981 17 Q CA 0.239 56.039 55.803 -0.004 0.000 0.905 17 Q CB 0.924 29.662 28.738 0.001 0.000 1.186 17 Q HN 0.391 nan 8.270 nan 0.000 0.399 18 K N 1.801 122.184 120.400 -0.028 0.000 2.444 18 K HA 0.441 4.762 4.320 0.003 0.000 0.252 18 K C -0.779 175.796 176.600 -0.041 0.000 0.993 18 K CA -0.904 55.359 56.287 -0.039 0.000 0.847 18 K CB 1.676 34.140 32.500 -0.060 0.000 1.340 18 K HN 0.482 nan 8.250 nan 0.000 0.446 19 N N 1.530 120.210 118.700 -0.032 0.000 2.477 19 N HA 0.285 5.027 4.740 0.003 0.000 0.284 19 N C -1.320 174.175 175.510 -0.024 0.000 1.182 19 N CA -0.287 52.754 53.050 -0.015 0.000 0.949 19 N CB 1.377 39.863 38.487 -0.002 0.000 1.204 19 N HN 0.642 nan 8.380 nan 0.000 0.526 20 D N -1.918 118.487 120.400 0.008 0.000 2.559 20 D HA 0.157 4.799 4.640 0.003 0.000 0.250 20 D C 0.511 176.846 176.300 0.059 0.000 1.135 20 D CA -0.545 53.468 54.000 0.021 0.000 0.955 20 D CB 1.522 42.340 40.800 0.030 0.000 1.442 20 D HN 0.520 nan 8.370 nan 0.000 0.471 21 R N -0.978 119.565 120.500 0.073 0.000 2.316 21 R HA -0.143 4.198 4.340 0.003 0.000 0.232 21 R C 1.352 177.704 176.300 0.087 0.000 1.137 21 R CA 2.056 58.205 56.100 0.080 0.000 1.012 21 R CB -0.965 29.393 30.300 0.097 0.000 0.859 21 R HN 0.562 nan 8.270 nan 0.000 0.474 22 T N -4.372 110.244 114.554 0.103 0.000 3.033 22 T HA 0.291 4.643 4.350 0.003 0.000 0.248 22 T C 1.529 176.266 174.700 0.063 0.000 1.040 22 T CA 0.513 62.665 62.100 0.086 0.000 1.133 22 T CB 0.512 69.436 68.868 0.094 0.000 0.895 22 T HN 0.438 nan 8.240 nan 0.000 0.465 23 G N 0.094 108.937 108.800 0.070 0.000 2.168 23 G HA2 -0.219 3.743 3.960 0.003 0.000 0.197 23 G HA3 -0.219 3.743 3.960 0.003 0.000 0.197 23 G C 0.814 175.746 174.900 0.054 0.000 0.997 23 G CA 0.500 45.630 45.100 0.050 0.000 0.658 23 G HN 0.532 nan 8.290 nan 0.000 0.513 24 T N 0.164 114.770 114.554 0.087 0.000 2.851 24 T HA 0.438 4.789 4.350 0.003 0.000 0.262 24 T C 1.590 176.349 174.700 0.099 0.000 1.043 24 T CA 1.917 64.075 62.100 0.096 0.000 1.140 24 T CB -0.147 68.808 68.868 0.144 0.000 0.872 24 T HN 2.183 nan 8.240 nan 0.000 0.446 25 G N 1.402 110.266 108.800 0.107 0.000 2.788 25 G HA2 0.157 4.119 3.960 0.003 0.000 0.686 25 G HA3 0.157 4.119 3.960 0.003 0.000 0.686 25 G C -0.282 174.627 174.900 0.014 0.000 1.147 25 G CA -0.580 44.546 45.100 0.043 0.000 0.755 25 G HN 0.768 nan 8.290 nan 0.000 0.634 26 T N -0.745 113.768 114.554 -0.067 0.000 2.896 26 T HA 0.769 5.121 4.350 0.003 0.000 0.297 26 T C -0.314 174.355 174.700 -0.053 0.000 1.108 26 T CA -0.994 61.030 62.100 -0.126 0.000 1.004 26 T CB 2.286 70.972 68.868 -0.303 0.000 1.159 26 T HN 1.155 nan 8.240 nan 0.000 0.499 27 L N 2.552 123.762 121.223 -0.022 0.000 2.272 27 L HA 0.692 5.034 4.340 0.003 0.000 0.289 27 L C -0.194 176.693 176.870 0.029 0.000 1.032 27 L CA -0.386 54.458 54.840 0.007 0.000 0.810 27 L CB 1.383 43.452 42.059 0.017 0.000 1.205 27 L HN 1.096 nan 8.230 nan 0.000 0.422 28 S N 5.774 121.496 115.700 0.036 0.000 2.541 28 S HA 0.700 5.172 4.470 0.003 0.000 0.271 28 S C -0.803 173.848 174.600 0.085 0.000 1.133 28 S CA -0.797 57.449 58.200 0.077 0.000 0.876 28 S CB 2.046 65.297 63.200 0.085 0.000 1.105 28 S HN 0.565 nan 8.310 nan 0.000 0.470 29 I N -0.191 120.447 120.570 0.113 0.000 2.957 29 I HA 0.866 5.037 4.170 0.003 0.000 0.310 29 I C -1.508 174.744 176.117 0.225 0.000 1.063 29 I CA -1.241 60.138 61.300 0.132 0.000 1.033 29 I CB 1.872 39.921 38.000 0.081 0.000 1.230 29 I HN 0.644 nan 8.210 nan 0.000 0.447 30 F N 2.558 122.537 119.950 0.048 0.000 2.499 30 F HA 0.751 5.280 4.527 0.002 0.000 0.333 30 F C 0.156 175.988 175.800 0.053 0.000 1.138 30 F CA -0.168 57.860 58.000 0.047 0.000 0.945 30 F CB 1.314 40.333 39.000 0.031 0.000 1.181 30 F HN 0.968 nan 8.300 nan 0.000 0.435 31 G N 5.376 113.881 108.800 -0.491 0.000 3.391 31 G HA2 0.067 4.028 3.960 0.003 0.000 0.683 31 G HA3 0.067 4.028 3.960 0.003 0.000 0.683 31 G C -1.649 173.213 174.900 -0.064 0.000 1.071 31 G CA -0.342 44.522 45.100 -0.394 0.000 0.904 31 G HN 1.183 nan 8.290 nan 0.000 0.452 32 H N 1.366 120.328 119.070 -0.179 0.000 3.042 32 H HA 0.733 5.290 4.556 0.002 0.000 0.346 32 H C -1.165 174.122 175.328 -0.068 0.000 1.294 32 H CA -0.407 55.617 56.048 -0.041 0.000 1.141 32 H CB 2.522 32.356 29.762 0.119 0.000 1.872 32 H HN 0.792 nan 8.280 nan 0.000 0.541 33 Q N 3.769 123.222 119.800 -0.578 0.000 2.320 33 Q HA 0.473 4.814 4.340 0.003 0.000 0.272 33 Q C -1.681 174.123 176.000 -0.327 0.000 1.023 33 Q CA -0.753 54.866 55.803 -0.306 0.000 0.855 33 Q CB 2.358 30.939 28.738 -0.261 0.000 1.367 33 Q HN 0.663 nan 8.270 nan 0.000 0.406 34 M N 1.354 120.914 119.600 -0.066 0.000 2.531 34 M HA 0.656 5.137 4.480 0.003 0.000 0.286 34 M C -1.688 174.483 176.300 -0.214 0.000 1.232 34 M CA -0.991 54.223 55.300 -0.144 0.000 0.877 34 M CB 2.751 35.315 32.600 -0.059 0.000 1.726 34 M HN 0.577 nan 8.290 nan 0.000 0.463 35 R N 1.501 121.784 120.500 -0.361 0.000 2.711 35 R HA 0.792 5.133 4.340 0.003 0.000 0.284 35 R C -2.189 173.821 176.300 -0.482 0.000 0.968 35 R CA -0.441 55.486 56.100 -0.289 0.000 0.924 35 R CB 1.757 31.958 30.300 -0.165 0.000 1.162 35 R HN 0.783 nan 8.270 nan 0.000 0.465 36 F N 2.002 121.979 119.950 0.045 0.000 2.499 36 F HA 0.293 4.822 4.527 0.003 0.000 0.333 36 F C 0.196 176.053 175.800 0.094 0.000 1.138 36 F CA -0.680 57.371 58.000 0.086 0.000 0.945 36 F CB 1.761 40.848 39.000 0.145 0.000 1.181 36 F HN 0.479 nan 8.300 nan 0.000 0.435 37 N N 4.623 123.441 118.700 0.196 0.000 2.415 37 N HA 0.188 4.930 4.740 0.003 0.000 0.250 37 N C 0.915 176.531 175.510 0.177 0.000 1.127 37 N CA -0.254 52.888 53.050 0.152 0.000 0.945 37 N CB 0.637 39.181 38.487 0.094 0.000 1.196 37 N HN 0.759 nan 8.380 nan 0.000 0.499 38 L N 2.407 123.741 121.223 0.184 0.000 2.447 38 L HA -0.189 4.153 4.340 0.003 0.000 0.225 38 L C 1.957 178.932 176.870 0.175 0.000 1.148 38 L CA 0.942 55.893 54.840 0.186 0.000 0.808 38 L CB -0.298 41.847 42.059 0.144 0.000 0.928 38 L HN 0.716 nan 8.230 nan 0.000 0.448 39 Q N -0.694 119.184 119.800 0.130 0.000 2.424 39 Q HA -0.080 4.262 4.340 0.003 0.000 0.204 39 Q C 0.985 177.053 176.000 0.113 0.000 0.933 39 Q CA 0.463 56.335 55.803 0.116 0.000 0.929 39 Q CB 0.212 28.999 28.738 0.082 0.000 1.037 39 Q HN 0.473 nan 8.270 nan 0.000 0.511 40 D N 0.307 120.777 120.400 0.117 0.000 2.317 40 D HA 0.073 4.714 4.640 0.003 0.000 0.211 40 D C 0.788 177.157 176.300 0.115 0.000 0.966 40 D CA 0.873 54.935 54.000 0.104 0.000 0.876 40 D CB 0.554 41.416 40.800 0.103 0.000 0.927 40 D HN 0.291 nan 8.370 nan 0.000 0.519 41 G N -0.402 108.483 108.800 0.143 0.000 2.359 41 G HA2 0.046 4.007 3.960 0.003 0.000 0.314 41 G HA3 0.046 4.007 3.960 0.003 0.000 0.314 41 G C -1.629 173.381 174.900 0.184 0.000 1.364 41 G CA -1.130 44.062 45.100 0.154 0.000 0.978 41 G HN -0.009 nan 8.290 nan 0.000 0.615 42 F N 3.253 123.206 119.950 0.005 0.000 2.472 42 F HA 0.539 5.067 4.527 0.002 0.000 0.364 42 F C -1.260 174.487 175.800 -0.087 0.000 1.090 42 F CA -2.382 55.581 58.000 -0.062 0.000 1.188 42 F CB 1.353 40.252 39.000 -0.169 0.000 1.105 42 F HN 0.178 nan 8.300 nan 0.000 0.536 43 P HA 0.040 nan 4.420 nan 0.000 0.241 43 P C -0.913 175.962 177.300 -0.709 0.000 1.760 43 P CA 0.069 62.810 63.100 -0.599 0.000 1.081 43 P CB 0.178 31.458 31.700 -0.700 0.000 1.975 44 L N 4.832 125.780 121.223 -0.458 0.000 2.298 44 L HA 0.262 4.604 4.340 0.003 0.000 0.284 44 L C 0.162 176.929 176.870 -0.171 0.000 1.013 44 L CA -1.091 53.527 54.840 -0.370 0.000 0.824 44 L CB 1.663 43.513 42.059 -0.349 0.000 1.221 44 L HN 0.055 nan 8.230 nan 0.000 0.418 45 V N 2.866 122.650 119.914 -0.215 0.000 2.644 45 V HA 0.160 4.282 4.120 0.003 0.000 0.305 45 V C 1.063 177.215 176.094 0.095 0.000 1.053 45 V CA 0.977 63.202 62.300 -0.125 0.000 1.186 45 V CB 0.457 32.083 31.823 -0.328 0.000 0.895 45 V HN 1.035 nan 8.190 nan 0.000 0.490 46 T N 0.164 114.793 114.554 0.125 0.000 3.014 46 T HA -0.003 4.349 4.350 0.003 0.000 0.250 46 T C 1.330 176.133 174.700 0.173 0.000 1.060 46 T CA 0.640 62.834 62.100 0.156 0.000 1.040 46 T CB -0.519 68.431 68.868 0.135 0.000 0.971 46 T HN 1.117 nan 8.240 nan 0.000 0.497 47 T N 0.585 115.223 114.554 0.141 0.000 3.227 47 T HA 0.189 4.541 4.350 0.003 0.000 0.257 47 T C 0.304 175.050 174.700 0.076 0.000 1.162 47 T CA -0.121 62.039 62.100 0.100 0.000 1.051 47 T CB -0.817 68.070 68.868 0.032 0.000 0.953 47 T HN 0.857 nan 8.240 nan 0.000 0.535 48 K N -0.537 119.917 120.400 0.090 0.000 2.622 48 K HA 0.329 4.650 4.320 0.003 0.000 0.273 48 K C -1.221 175.421 176.600 0.071 0.000 0.957 48 K CA -1.111 55.220 56.287 0.073 0.000 0.861 48 K CB 1.146 33.666 32.500 0.033 0.000 1.405 48 K HN -0.001 nan 8.250 nan 0.000 0.406 49 R N 2.226 122.767 120.500 0.067 0.000 2.489 49 R HA 0.242 4.584 4.340 0.003 0.000 0.287 49 R C -0.990 175.407 176.300 0.161 0.000 1.053 49 R CA -0.130 56.034 56.100 0.106 0.000 1.036 49 R CB 0.317 30.659 30.300 0.068 0.000 0.966 49 R HN 0.689 nan 8.270 nan 0.000 0.432 50 C N 2.798 122.256 119.300 0.263 0.000 2.399 50 C HA 0.308 4.770 4.460 0.003 0.000 0.348 50 C C 0.068 175.174 174.990 0.194 0.000 1.183 50 C CA -0.605 58.506 59.018 0.156 0.000 2.023 50 C CB 1.268 29.013 27.740 0.007 0.000 2.361 50 C HN 0.788 nan 8.230 nan 0.000 0.521 51 H N 2.625 121.709 119.070 0.024 0.000 2.818 51 H HA 0.144 4.701 4.556 0.002 0.000 0.269 51 H C 0.670 175.938 175.328 -0.100 0.000 1.277 51 H CA -0.548 55.514 56.048 0.024 0.000 1.290 51 H CB 0.509 30.343 29.762 0.119 0.000 1.479 51 H HN 0.528 nan 8.280 nan 0.000 0.507 52 L N 3.928 125.042 121.223 -0.182 0.000 2.042 52 L HA -0.231 4.111 4.340 0.003 0.000 0.210 52 L C 2.625 179.364 176.870 -0.218 0.000 1.076 52 L CA 1.570 56.257 54.840 -0.256 0.000 0.749 52 L CB -0.909 41.015 42.059 -0.225 0.000 0.893 52 L HN 0.650 nan 8.230 nan 0.000 0.432 53 R N -0.441 119.903 120.500 -0.259 0.000 2.112 53 R HA -0.213 4.128 4.340 0.003 0.000 0.242 53 R C 2.372 178.635 176.300 -0.062 0.000 1.137 53 R CA 2.323 58.353 56.100 -0.116 0.000 0.944 53 R CB -0.084 29.947 30.300 -0.448 0.000 0.857 53 R HN 0.252 nan 8.270 nan 0.000 0.435 54 S N 0.213 115.816 115.700 -0.162 0.000 2.368 54 S HA -0.069 4.402 4.470 0.003 0.000 0.224 54 S C 1.891 176.528 174.600 0.062 0.000 1.029 54 S CA 1.365 59.652 58.200 0.146 0.000 0.988 54 S CB -0.150 63.364 63.200 0.523 0.000 0.838 54 S HN 0.313 nan 8.310 nan 0.000 0.462 55 I N 0.823 121.241 120.570 -0.254 0.000 2.252 55 I HA -0.164 4.007 4.170 0.003 0.000 0.245 55 I C 1.822 177.808 176.117 -0.219 0.000 1.102 55 I CA 0.883 61.952 61.300 -0.385 0.000 1.385 55 I CB -0.365 37.253 38.000 -0.637 0.000 1.064 55 I HN 0.221 nan 8.210 nan 0.000 0.414 56 I N 0.087 120.534 120.570 -0.206 0.000 2.202 56 I HA -0.285 3.886 4.170 0.003 0.000 0.242 56 I C 2.592 178.663 176.117 -0.076 0.000 1.091 56 I CA 1.679 62.839 61.300 -0.234 0.000 1.368 56 I CB -1.118 36.721 38.000 -0.268 0.000 1.058 56 I HN 0.219 nan 8.210 nan 0.000 0.410 57 H N 0.124 119.254 119.070 0.100 0.000 2.421 57 H HA -0.140 4.418 4.556 0.003 0.000 0.298 57 H C 2.145 177.579 175.328 0.177 0.000 1.087 57 H CA 1.535 57.694 56.048 0.186 0.000 1.330 57 H CB 0.007 29.807 29.762 0.063 0.000 1.388 57 H HN 0.495 nan 8.280 nan 0.000 0.526 58 E N 0.445 120.734 120.200 0.147 0.000 2.047 58 E HA -0.145 4.207 4.350 0.003 0.000 0.191 58 E C 2.228 178.681 176.600 -0.245 0.000 0.987 58 E CA 0.606 57.004 56.400 -0.003 0.000 0.799 58 E CB -0.002 29.687 29.700 -0.018 0.000 0.752 58 E HN 0.161 nan 8.360 nan 0.000 0.449 59 L N 0.806 121.915 121.223 -0.190 0.000 2.042 59 L HA -0.172 4.169 4.340 0.003 0.000 0.210 59 L C 2.160 179.086 176.870 0.093 0.000 1.076 59 L CA 1.345 56.130 54.840 -0.091 0.000 0.749 59 L CB -0.489 41.521 42.059 -0.081 0.000 0.893 59 L HN 0.209 nan 8.230 nan 0.000 0.432 60 L N -1.697 119.602 121.223 0.126 0.000 2.141 60 L HA -0.185 4.157 4.340 0.003 0.000 0.209 60 L C 2.142 179.105 176.870 0.156 0.000 1.094 60 L CA 1.562 56.517 54.840 0.192 0.000 0.763 60 L CB -1.417 40.792 42.059 0.251 0.000 0.908 60 L HN 0.585 nan 8.230 nan 0.000 0.437 61 W N -0.462 120.785 121.300 -0.089 0.000 2.379 61 W HA -0.226 4.435 4.660 0.001 0.000 0.307 61 W C 2.337 178.853 176.519 -0.005 0.000 1.200 61 W CA 1.178 58.412 57.345 -0.185 0.000 1.297 61 W CB -0.456 28.953 29.460 -0.085 0.000 1.140 61 W HN 0.065 nan 8.180 nan 0.000 0.507 62 F N 0.639 120.526 119.950 -0.106 0.000 2.069 62 F HA -0.208 4.320 4.527 0.002 0.000 0.298 62 F C 2.377 178.131 175.800 -0.078 0.000 1.113 62 F CA 1.413 59.190 58.000 -0.372 0.000 1.214 62 F CB -1.585 37.122 39.000 -0.489 0.000 0.978 62 F HN -0.149 nan 8.300 nan 0.000 0.474 63 L N -0.512 120.946 121.223 0.393 0.000 2.261 63 L HA -0.213 4.128 4.340 0.003 0.000 0.216 63 L C 2.201 179.283 176.870 0.352 0.000 1.114 63 L CA 0.956 56.089 54.840 0.488 0.000 0.777 63 L CB -0.524 41.822 42.059 0.477 0.000 0.910 63 L HN 0.190 nan 8.230 nan 0.000 0.440 64 Q N -0.347 119.534 119.800 0.136 0.000 2.425 64 Q HA 0.067 4.408 4.340 0.003 0.000 0.204 64 Q C 1.548 177.501 176.000 -0.079 0.000 0.933 64 Q CA 0.853 56.657 55.803 0.002 0.000 0.939 64 Q CB 0.508 29.208 28.738 -0.062 0.000 1.044 64 Q HN 0.563 nan 8.270 nan 0.000 0.513 65 G N 1.838 110.588 108.800 -0.083 0.000 2.136 65 G HA2 -0.225 3.736 3.960 0.003 0.000 0.242 65 G HA3 -0.225 3.736 3.960 0.003 0.000 0.242 65 G C -0.238 174.519 174.900 -0.238 0.000 0.989 65 G CA 0.316 45.337 45.100 -0.131 0.000 0.682 65 G HN 0.326 nan 8.290 nan 0.000 0.522 66 D N 0.215 120.395 120.400 -0.366 0.000 2.302 66 D HA 0.593 5.234 4.640 0.003 0.000 0.248 66 D C 1.557 177.459 176.300 -0.663 0.000 1.094 66 D CA 0.679 54.444 54.000 -0.391 0.000 0.897 66 D CB 1.021 41.671 40.800 -0.250 0.000 1.200 66 D HN 0.337 nan 8.370 nan 0.000 0.429 67 T N -0.301 114.078 114.554 -0.291 0.000 3.209 67 T HA 0.174 4.526 4.350 0.003 0.000 0.295 67 T C 0.325 175.098 174.700 0.122 0.000 0.977 67 T CA -0.720 61.238 62.100 -0.236 0.000 0.922 67 T CB -0.142 68.591 68.868 -0.224 0.000 1.152 67 T HN 0.272 nan 8.240 nan 0.000 0.527 68 N N 1.741 120.603 118.700 0.270 0.000 2.361 68 N HA 0.306 5.047 4.740 0.003 0.000 0.302 68 N C 0.704 176.405 175.510 0.317 0.000 1.074 68 N CA -0.590 52.606 53.050 0.243 0.000 0.850 68 N CB 1.784 40.358 38.487 0.145 0.000 1.228 68 N HN 0.211 nan 8.380 nan 0.000 0.491 69 I N 1.489 122.100 120.570 0.069 0.000 3.444 69 I HA 0.192 4.363 4.170 0.003 0.000 0.287 69 I C 1.833 177.749 176.117 -0.335 0.000 1.302 69 I CA 0.232 61.385 61.300 -0.245 0.000 1.368 69 I CB -1.006 36.771 38.000 -0.373 0.000 1.048 69 I HN 0.472 nan 8.210 nan 0.000 0.487 70 A N 1.193 123.965 122.820 -0.081 0.000 1.892 70 A HA -0.276 4.045 4.320 0.003 0.000 0.218 70 A C 2.343 179.925 177.584 -0.004 0.000 1.188 70 A CA 2.110 54.140 52.037 -0.012 0.000 0.631 70 A CB -1.367 17.678 19.000 0.076 0.000 0.822 70 A HN 0.635 nan 8.150 nan 0.000 0.447 71 Y N 0.598 120.864 120.300 -0.058 0.000 2.128 71 Y HA -0.198 4.353 4.550 0.002 0.000 0.284 71 Y C 1.962 177.745 175.900 -0.194 0.000 1.154 71 Y CA 1.993 60.058 58.100 -0.058 0.000 1.149 71 Y CB -0.355 38.152 38.460 0.079 0.000 0.976 71 Y HN 0.221 nan 8.280 nan 0.000 0.505 72 L N -0.796 120.194 121.223 -0.388 0.000 2.083 72 L HA -0.262 4.079 4.340 0.003 0.000 0.209 72 L C 2.389 179.076 176.870 -0.306 0.000 1.083 72 L CA 1.316 55.863 54.840 -0.488 0.000 0.752 72 L CB -0.758 40.971 42.059 -0.550 0.000 0.899 72 L HN 0.317 nan 8.230 nan 0.000 0.433 73 H N 0.218 119.135 119.070 -0.254 0.000 2.395 73 H HA -0.094 4.463 4.556 0.002 0.000 0.299 73 H C 2.085 177.276 175.328 -0.227 0.000 1.070 73 H CA 0.962 56.898 56.048 -0.187 0.000 1.356 73 H CB -0.093 29.605 29.762 -0.106 0.000 1.401 73 H HN 0.399 nan 8.280 nan 0.000 0.524 74 E N 0.196 120.314 120.200 -0.137 0.000 2.331 74 E HA -0.133 4.219 4.350 0.003 0.000 0.199 74 E C 0.496 176.911 176.600 -0.308 0.000 1.008 74 E CA 0.935 57.220 56.400 -0.191 0.000 0.843 74 E CB -0.086 29.501 29.700 -0.188 0.000 0.761 74 E HN 0.531 nan 8.360 nan 0.000 0.507 75 N N 0.390 118.811 118.700 -0.464 0.000 2.235 75 N HA 0.096 4.837 4.740 0.003 0.000 0.231 75 N C -0.853 174.418 175.510 -0.399 0.000 1.177 75 N CA -0.155 52.543 53.050 -0.587 0.000 0.874 75 N CB 0.677 38.430 38.487 -1.224 0.000 1.097 75 N HN -0.019 nan 8.380 nan 0.000 0.518 76 N N 0.190 118.754 118.700 -0.226 0.000 2.740 76 N HA -0.145 4.597 4.740 0.003 0.000 0.248 76 N C -1.276 174.206 175.510 -0.047 0.000 1.062 76 N CA 0.519 53.502 53.050 -0.112 0.000 0.704 76 N CB -1.021 37.412 38.487 -0.090 0.000 0.968 76 N HN 0.026 nan 8.380 nan 0.000 0.547 77 V N 1.043 120.926 119.914 -0.052 0.000 2.378 77 V HA 0.347 4.468 4.120 0.003 0.000 0.288 77 V C 1.213 177.355 176.094 0.081 0.000 1.016 77 V CA -0.025 62.289 62.300 0.024 0.000 0.840 77 V CB 1.741 33.547 31.823 -0.029 0.000 0.994 77 V HN 0.403 nan 8.190 nan 0.000 0.431 78 T N 0.617 115.235 114.554 0.107 0.000 3.132 78 T HA 0.155 4.507 4.350 0.003 0.000 0.274 78 T C 1.410 176.181 174.700 0.119 0.000 1.011 78 T CA 0.271 62.454 62.100 0.138 0.000 0.899 78 T CB -0.304 68.613 68.868 0.081 0.000 1.089 78 T HN 0.598 nan 8.240 nan 0.000 0.543 79 I N -3.310 117.318 120.570 0.097 0.000 2.657 79 I HA 0.113 4.284 4.170 0.003 0.000 0.261 79 I C 1.538 177.678 176.117 0.039 0.000 1.212 79 I CA 0.912 62.217 61.300 0.008 0.000 1.453 79 I CB -0.493 37.449 38.000 -0.096 0.000 1.092 79 I HN 0.201 nan 8.210 nan 0.000 0.452 80 W N 1.322 122.718 121.300 0.159 0.000 3.103 80 W HA 0.165 4.827 4.660 0.002 0.000 0.325 80 W C 1.679 178.388 176.519 0.317 0.000 1.170 80 W CA -0.279 57.252 57.345 0.310 0.000 1.712 80 W CB 0.135 29.676 29.460 0.135 0.000 1.068 80 W HN 0.033 nan 8.180 nan 0.000 0.592 81 D N 0.906 121.507 120.400 0.336 0.000 2.133 81 D HA -0.251 4.391 4.640 0.003 0.000 0.192 81 D C 1.563 177.911 176.300 0.080 0.000 1.001 81 D CA 1.695 55.819 54.000 0.207 0.000 0.844 81 D CB -0.354 40.535 40.800 0.148 0.000 0.944 81 D HN 0.115 nan 8.370 nan 0.000 0.447 82 E N -0.857 119.244 120.200 -0.165 0.000 2.273 82 E HA -0.144 4.207 4.350 0.003 0.000 0.198 82 E C 1.504 177.791 176.600 -0.521 0.000 1.002 82 E CA 0.735 56.804 56.400 -0.552 0.000 0.828 82 E CB -0.110 28.865 29.700 -1.208 0.000 0.747 82 E HN 0.536 nan 8.360 nan 0.000 0.491 83 W N -0.539 120.867 121.300 0.178 0.000 3.058 83 W HA 0.471 5.132 4.660 0.002 0.000 0.306 83 W C 0.500 177.138 176.519 0.199 0.000 1.188 83 W CA -0.164 57.307 57.345 0.211 0.000 1.651 83 W CB -0.108 29.547 29.460 0.324 0.000 1.051 83 W HN -0.089 nan 8.180 nan 0.000 0.592 84 A N 2.367 125.403 122.820 0.361 0.000 2.407 84 A HA 0.225 4.547 4.320 0.003 0.000 0.248 84 A C 0.375 178.054 177.584 0.157 0.000 1.082 84 A CA 0.035 52.220 52.037 0.246 0.000 0.785 84 A CB 0.199 19.320 19.000 0.202 0.000 1.020 84 A HN 0.166 nan 8.150 nan 0.000 0.489 85 D N 0.833 121.307 120.400 0.125 0.000 2.469 85 D HA 0.192 4.833 4.640 0.003 0.000 0.278 85 D C 0.564 176.908 176.300 0.073 0.000 1.231 85 D CA -0.188 53.865 54.000 0.087 0.000 1.075 85 D CB -0.116 40.727 40.800 0.073 0.000 1.121 85 D HN 0.459 nan 8.370 nan 0.000 0.571 86 E N -0.893 119.340 120.200 0.055 0.000 2.219 86 E HA -0.142 4.209 4.350 0.003 0.000 0.198 86 E C 0.978 177.610 176.600 0.052 0.000 0.998 86 E CA 1.214 57.643 56.400 0.048 0.000 0.818 86 E CB -0.276 29.445 29.700 0.035 0.000 0.741 86 E HN 0.348 nan 8.360 nan 0.000 0.477 87 N N -0.767 117.964 118.700 0.053 0.000 2.280 87 N HA 0.099 4.841 4.740 0.003 0.000 0.192 87 N C 0.768 176.315 175.510 0.062 0.000 1.109 87 N CA 0.824 53.906 53.050 0.052 0.000 0.855 87 N CB 1.314 39.826 38.487 0.042 0.000 0.974 87 N HN 0.279 nan 8.380 nan 0.000 0.482 88 G N 0.814 109.658 108.800 0.073 0.000 2.157 88 G HA2 -0.212 3.750 3.960 0.003 0.000 0.248 88 G HA3 -0.212 3.750 3.960 0.003 0.000 0.248 88 G C -0.539 174.414 174.900 0.088 0.000 0.979 88 G CA -0.195 44.949 45.100 0.073 0.000 0.650 88 G HN 0.243 nan 8.290 nan 0.000 0.529 89 D N -0.246 120.205 120.400 0.084 0.000 2.255 89 D HA 0.538 5.179 4.640 0.003 0.000 0.249 89 D C 1.463 177.822 176.300 0.098 0.000 1.078 89 D CA -0.253 53.794 54.000 0.078 0.000 0.896 89 D CB 1.413 42.242 40.800 0.049 0.000 1.194 89 D HN 0.143 nan 8.370 nan 0.000 0.429 90 L N 1.043 122.314 121.223 0.080 0.000 2.731 90 L HA 0.269 4.610 4.340 0.003 0.000 0.240 90 L C 1.169 178.046 176.870 0.012 0.000 1.120 90 L CA 0.061 54.952 54.840 0.086 0.000 0.913 90 L CB 0.119 42.209 42.059 0.052 0.000 1.213 90 L HN 0.640 nan 8.230 nan 0.000 0.515 91 G N 1.330 110.116 108.800 -0.022 0.000 2.757 91 G HA2 -0.166 3.795 3.960 0.003 0.000 0.638 91 G HA3 -0.166 3.795 3.960 0.003 0.000 0.638 91 G C -2.619 172.206 174.900 -0.126 0.000 1.344 91 G CA -0.697 44.365 45.100 -0.063 0.000 0.855 91 G HN -0.024 nan 8.290 nan 0.000 0.537 92 P HA 0.313 nan 4.420 nan 0.000 0.244 92 P C 0.932 178.070 177.300 -0.270 0.000 1.723 92 P CA 0.649 63.631 63.100 -0.196 0.000 1.110 92 P CB -0.314 31.274 31.700 -0.186 0.000 1.972 93 V N -0.115 119.609 119.914 -0.317 0.000 3.700 93 V HA 0.182 4.303 4.120 0.003 0.000 0.277 93 V C 1.630 177.400 176.094 -0.539 0.000 1.067 93 V CA -0.407 61.615 62.300 -0.463 0.000 0.897 93 V CB -1.075 30.474 31.823 -0.458 0.000 1.231 93 V HN 0.098 nan 8.190 nan 0.000 0.425 94 Y N 1.488 121.459 120.300 -0.549 0.000 2.024 94 Y HA -0.288 4.264 4.550 0.003 0.000 0.257 94 Y C 2.785 178.066 175.900 -1.031 0.000 1.233 94 Y CA 2.923 60.430 58.100 -0.987 0.000 1.087 94 Y CB -1.770 35.635 38.460 -1.759 0.000 0.905 94 Y HN 0.750 nan 8.280 nan 0.000 0.503 95 G N -0.885 107.478 108.800 -0.730 0.000 2.469 95 G HA2 -0.379 3.582 3.960 0.003 0.000 0.219 95 G HA3 -0.379 3.582 3.960 0.003 0.000 0.219 95 G C 1.636 176.405 174.900 -0.218 0.000 1.150 95 G CA 1.587 46.403 45.100 -0.474 0.000 0.763 95 G HN 0.398 nan 8.290 nan 0.000 0.561 96 K N 0.012 120.276 120.400 -0.227 0.000 2.062 96 K HA -0.009 4.313 4.320 0.003 0.000 0.205 96 K C 2.564 179.175 176.600 0.018 0.000 1.051 96 K CA 1.158 57.381 56.287 -0.105 0.000 0.941 96 K CB -0.228 32.185 32.500 -0.144 0.000 0.719 96 K HN 0.180 nan 8.250 nan 0.000 0.440 97 Q N -0.536 119.274 119.800 0.015 0.000 2.119 97 Q HA -0.130 4.212 4.340 0.003 0.000 0.201 97 Q C 1.920 178.200 176.000 0.466 0.000 0.972 97 Q CA 1.250 57.180 55.803 0.212 0.000 0.847 97 Q CB -0.421 28.425 28.738 0.181 0.000 0.903 97 Q HN 0.411 nan 8.270 nan 0.000 0.433 98 W N 1.383 122.770 121.300 0.145 0.000 2.354 98 W HA -0.088 4.574 4.660 0.004 0.000 0.315 98 W C 2.122 178.740 176.519 0.165 0.000 1.206 98 W CA 0.791 58.242 57.345 0.177 0.000 1.290 98 W CB -0.305 29.265 29.460 0.184 0.000 1.152 98 W HN 0.117 nan 8.180 nan 0.000 0.489 99 R N -0.848 119.876 120.500 0.372 0.000 2.254 99 R HA 0.304 4.646 4.340 0.003 0.000 0.195 99 R C 0.337 176.738 176.300 0.168 0.000 0.957 99 R CA 0.870 57.107 56.100 0.228 0.000 1.024 99 R CB -0.324 30.051 30.300 0.125 0.000 0.952 99 R HN 0.031 nan 8.270 nan 0.000 0.484 100 A N 0.334 123.275 122.820 0.201 0.000 3.474 100 A HA 0.120 4.441 4.320 0.003 0.000 0.251 100 A C -1.227 176.561 177.584 0.339 0.000 1.062 100 A CA -0.695 51.482 52.037 0.233 0.000 0.945 100 A CB -0.117 18.947 19.000 0.106 0.000 1.296 100 A HN 0.292 nan 8.150 nan 0.000 0.592 101 W N 4.128 125.503 121.300 0.124 0.000 2.381 101 W HA 0.319 4.981 4.660 0.004 0.000 0.321 101 W C -2.874 173.643 176.519 -0.003 0.000 1.407 101 W CA -1.671 55.713 57.345 0.065 0.000 1.274 101 W CB 0.885 30.373 29.460 0.047 0.000 1.310 101 W HN 0.345 nan 8.180 nan 0.000 0.551 102 P HA 0.071 nan 4.420 nan 0.000 0.281 102 P C -0.072 177.210 177.300 -0.029 0.000 1.252 102 P CA 0.162 63.105 63.100 -0.261 0.000 0.778 102 P CB 1.538 33.071 31.700 -0.278 0.000 0.895 103 T N 0.708 115.229 114.554 -0.054 0.000 2.912 103 T HA 0.440 4.792 4.350 0.003 0.000 0.280 103 T C -1.758 172.932 174.700 -0.017 0.000 0.989 103 T CA -1.920 60.214 62.100 0.055 0.000 0.995 103 T CB 0.473 69.366 68.868 0.042 0.000 1.077 103 T HN 0.087 nan 8.240 nan 0.000 0.531 104 P HA 0.044 nan 4.420 nan 0.000 0.219 104 P C 0.382 177.676 177.300 -0.010 0.000 1.150 104 P CA 0.877 63.976 63.100 -0.001 0.000 0.814 104 P CB -0.219 31.490 31.700 0.016 0.000 0.787 105 D N -1.840 118.557 120.400 -0.006 0.000 2.344 105 D HA 0.264 4.905 4.640 0.003 0.000 0.242 105 D C 1.142 177.437 176.300 -0.009 0.000 1.159 105 D CA 0.262 54.260 54.000 -0.004 0.000 0.859 105 D CB -0.934 39.868 40.800 0.003 0.000 0.925 105 D HN 0.108 nan 8.370 nan 0.000 0.510 106 G N 0.073 108.855 108.800 -0.031 0.000 2.148 106 G HA2 -0.344 3.617 3.960 0.003 0.000 0.254 106 G HA3 -0.344 3.617 3.960 0.003 0.000 0.254 106 G C 0.345 175.234 174.900 -0.018 0.000 0.981 106 G CA -0.144 44.941 45.100 -0.024 0.000 0.670 106 G HN 0.418 nan 8.290 nan 0.000 0.528 107 R N -0.586 119.879 120.500 -0.059 0.000 2.700 107 R HA 0.742 5.084 4.340 0.003 0.000 0.253 107 R C -0.366 175.835 176.300 -0.164 0.000 1.091 107 R CA -0.750 55.348 56.100 -0.004 0.000 1.104 107 R CB 0.830 31.144 30.300 0.024 0.000 1.202 107 R HN 0.380 nan 8.270 nan 0.000 0.532 108 H N 0.724 119.836 119.070 0.070 0.000 2.782 108 H HA 0.305 4.862 4.556 0.002 0.000 0.347 108 H C -0.746 174.640 175.328 0.096 0.000 1.038 108 H CA -0.643 55.464 56.048 0.098 0.000 1.255 108 H CB 1.730 31.531 29.762 0.065 0.000 1.623 108 H HN 0.199 nan 8.280 nan 0.000 0.525 109 I N 2.473 123.173 120.570 0.216 0.000 2.336 109 I HA 0.031 4.203 4.170 0.003 0.000 0.292 109 I C 0.544 176.757 176.117 0.161 0.000 0.991 109 I CA -0.466 60.915 61.300 0.136 0.000 1.227 109 I CB 1.259 39.281 38.000 0.037 0.000 1.366 109 I HN 0.529 nan 8.210 nan 0.000 0.466 110 D N 6.095 126.569 120.400 0.123 0.000 2.441 110 D HA 0.170 4.811 4.640 0.003 0.000 0.221 110 D C 0.943 177.312 176.300 0.114 0.000 1.156 110 D CA -0.129 53.954 54.000 0.138 0.000 0.896 110 D CB 0.887 41.760 40.800 0.121 0.000 1.028 110 D HN 0.449 nan 8.370 nan 0.000 0.509 111 Q N 2.750 122.617 119.800 0.111 0.000 2.167 111 Q HA -0.103 4.238 4.340 0.003 0.000 0.202 111 Q C 1.645 177.658 176.000 0.022 0.000 0.970 111 Q CA 0.705 56.520 55.803 0.020 0.000 0.855 111 Q CB 0.462 29.177 28.738 -0.038 0.000 0.911 111 Q HN 0.592 nan 8.270 nan 0.000 0.438 112 I N 1.090 121.730 120.570 0.116 0.000 2.202 112 I HA -0.212 3.959 4.170 0.003 0.000 0.242 112 I C 2.698 178.872 176.117 0.094 0.000 1.091 112 I CA 1.994 63.365 61.300 0.119 0.000 1.368 112 I CB -1.681 36.496 38.000 0.295 0.000 1.058 112 I HN 0.343 nan 8.210 nan 0.000 0.410 113 T N -1.616 113.055 114.554 0.196 0.000 2.867 113 T HA -0.142 4.210 4.350 0.003 0.000 0.268 113 T C 1.904 176.634 174.700 0.050 0.000 1.057 113 T CA 1.785 63.972 62.100 0.146 0.000 1.136 113 T CB -0.996 68.011 68.868 0.230 0.000 0.874 113 T HN 0.470 nan 8.240 nan 0.000 0.466 114 T N 0.165 114.740 114.554 0.035 0.000 2.821 114 T HA -0.016 4.335 4.350 0.003 0.000 0.267 114 T C 1.990 176.669 174.700 -0.035 0.000 1.046 114 T CA 1.008 63.105 62.100 -0.004 0.000 1.139 114 T CB -1.037 67.820 68.868 -0.018 0.000 0.871 114 T HN 0.223 nan 8.240 nan 0.000 0.454 115 V N 1.226 121.110 119.914 -0.051 0.000 2.427 115 V HA -0.005 4.116 4.120 0.003 0.000 0.248 115 V C 2.769 178.782 176.094 -0.135 0.000 1.051 115 V CA 1.358 63.606 62.300 -0.087 0.000 1.048 115 V CB -0.645 31.125 31.823 -0.089 0.000 0.666 115 V HN 0.474 nan 8.190 nan 0.000 0.456 116 L N -0.193 120.955 121.223 -0.126 0.000 2.046 116 L HA -0.224 4.118 4.340 0.003 0.000 0.208 116 L C 2.240 179.057 176.870 -0.089 0.000 1.077 116 L CA 2.052 56.810 54.840 -0.136 0.000 0.747 116 L CB -0.610 41.379 42.059 -0.117 0.000 0.896 116 L HN 0.467 nan 8.230 nan 0.000 0.432 117 N N -1.015 117.653 118.700 -0.054 0.000 2.244 117 N HA -0.204 4.537 4.740 0.003 0.000 0.183 117 N C 1.772 177.255 175.510 -0.045 0.000 1.016 117 N CA 0.754 53.781 53.050 -0.038 0.000 0.866 117 N CB 0.045 38.521 38.487 -0.018 0.000 0.980 117 N HN 0.420 nan 8.380 nan 0.000 0.430 118 Q N 0.531 120.300 119.800 -0.053 0.000 2.119 118 Q HA -0.028 4.313 4.340 0.003 0.000 0.201 118 Q C 1.978 177.944 176.000 -0.058 0.000 0.972 118 Q CA 0.769 56.543 55.803 -0.048 0.000 0.847 118 Q CB 0.053 28.766 28.738 -0.042 0.000 0.903 118 Q HN 0.429 nan 8.270 nan 0.000 0.433 119 L N 0.451 121.624 121.223 -0.084 0.000 2.201 119 L HA -0.157 4.185 4.340 0.003 0.000 0.212 119 L C 2.445 179.271 176.870 -0.073 0.000 1.105 119 L CA 1.034 55.819 54.840 -0.092 0.000 0.775 119 L CB -0.235 41.734 42.059 -0.150 0.000 0.913 119 L HN 0.146 nan 8.230 nan 0.000 0.440 120 K N -0.060 120.301 120.400 -0.064 0.000 2.099 120 K HA -0.035 4.286 4.320 0.003 0.000 0.203 120 K C 1.588 178.164 176.600 -0.040 0.000 1.047 120 K CA 0.919 57.176 56.287 -0.050 0.000 0.963 120 K CB 0.275 32.749 32.500 -0.043 0.000 0.759 120 K HN 0.293 nan 8.250 nan 0.000 0.451 121 N N 0.097 118.775 118.700 -0.037 0.000 2.322 121 N HA -0.049 4.692 4.740 0.003 0.000 0.181 121 N C -0.250 175.241 175.510 -0.032 0.000 1.088 121 N CA 0.581 53.613 53.050 -0.031 0.000 0.885 121 N CB 0.685 39.157 38.487 -0.025 0.000 1.013 121 N HN 0.106 nan 8.380 nan 0.000 0.472 122 D N 0.253 120.631 120.400 -0.036 0.000 2.997 122 D HA 0.165 4.806 4.640 0.003 0.000 0.362 122 D C -1.818 174.457 176.300 -0.042 0.000 1.298 122 D CA -1.542 52.437 54.000 -0.035 0.000 0.756 122 D CB 0.775 41.557 40.800 -0.029 0.000 1.216 122 D HN -0.028 nan 8.370 nan 0.000 0.496 123 P HA -0.084 nan 4.420 nan 0.000 0.223 123 P C 0.480 177.725 177.300 -0.091 0.000 1.144 123 P CA 0.804 63.863 63.100 -0.069 0.000 0.783 123 P CB 0.554 32.209 31.700 -0.076 0.000 0.771 124 D N -0.533 119.821 120.400 -0.077 0.000 2.340 124 D HA 0.003 4.645 4.640 0.003 0.000 0.220 124 D C 0.915 177.188 176.300 -0.045 0.000 1.039 124 D CA 0.349 54.299 54.000 -0.083 0.000 0.866 124 D CB -0.108 40.654 40.800 -0.063 0.000 0.913 124 D HN 0.140 nan 8.370 nan 0.000 0.523 125 S N 0.352 116.034 115.700 -0.030 0.000 2.563 125 S HA 0.038 4.510 4.470 0.003 0.000 0.284 125 S C 1.038 175.649 174.600 0.017 0.000 1.331 125 S CA -0.126 58.069 58.200 -0.008 0.000 1.047 125 S CB 0.700 63.893 63.200 -0.012 0.000 0.859 125 S HN 0.089 nan 8.310 nan 0.000 0.514 126 R N 2.308 122.824 120.500 0.027 0.000 2.507 126 R HA 0.242 4.584 4.340 0.003 0.000 0.298 126 R C 0.604 176.925 176.300 0.035 0.000 0.999 126 R CA -0.012 56.120 56.100 0.053 0.000 1.082 126 R CB 0.252 30.584 30.300 0.053 0.000 1.246 126 R HN 0.531 nan 8.270 nan 0.000 0.553 127 R N 0.632 121.140 120.500 0.013 0.000 2.652 127 R HA 0.291 4.633 4.340 0.003 0.000 0.372 127 R C -0.232 176.050 176.300 -0.031 0.000 1.104 127 R CA -0.139 55.954 56.100 -0.013 0.000 1.072 127 R CB 0.574 30.860 30.300 -0.024 0.000 1.367 127 R HN 0.063 nan 8.270 nan 0.000 0.577 128 I N 2.029 122.602 120.570 0.004 0.000 2.270 128 I HA 0.182 4.354 4.170 0.003 0.000 0.300 128 I C -0.168 175.942 176.117 -0.012 0.000 1.186 128 I CA 0.338 61.655 61.300 0.027 0.000 1.431 128 I CB -0.027 38.040 38.000 0.112 0.000 1.485 128 I HN 0.039 nan 8.210 nan 0.000 0.650 129 I N 4.612 125.092 120.570 -0.151 0.000 2.689 129 I HA 0.493 4.664 4.170 0.003 0.000 0.299 129 I C -0.682 175.128 176.117 -0.512 0.000 1.059 129 I CA -0.919 60.152 61.300 -0.382 0.000 1.055 129 I CB 2.854 40.589 38.000 -0.441 0.000 1.243 129 I HN -0.034 nan 8.210 nan 0.000 0.425 130 V N 3.681 123.073 119.914 -0.870 0.000 2.531 130 V HA 0.478 4.599 4.120 0.003 0.000 0.301 130 V C -0.480 175.122 176.094 -0.819 0.000 1.034 130 V CA -0.479 61.270 62.300 -0.919 0.000 0.865 130 V CB 1.821 32.755 31.823 -1.482 0.000 0.995 130 V HN 0.725 nan 8.190 nan 0.000 0.424 131 S N 2.912 118.423 115.700 -0.314 0.000 2.521 131 S HA 0.768 5.240 4.470 0.003 0.000 0.295 131 S C 0.507 175.411 174.600 0.507 0.000 1.098 131 S CA 0.273 58.539 58.200 0.110 0.000 0.999 131 S CB 1.990 65.322 63.200 0.220 0.000 1.034 131 S HN 1.018 nan 8.310 nan 0.000 0.483 132 A N 3.950 127.142 122.820 0.620 0.000 2.390 132 A HA 0.270 4.591 4.320 0.003 0.000 0.232 132 A C 0.480 178.305 177.584 0.401 0.000 1.233 132 A CA -0.456 51.899 52.037 0.530 0.000 0.907 132 A CB 0.002 19.286 19.000 0.474 0.000 0.967 132 A HN 0.859 nan 8.150 nan 0.000 0.512 133 W N 2.224 123.748 121.300 0.373 0.000 1.606 133 W HA 0.208 4.871 4.660 0.004 0.000 0.455 133 W C -0.350 176.307 176.519 0.230 0.000 0.711 133 W CA -0.435 57.061 57.345 0.251 0.000 1.876 133 W CB -0.455 29.168 29.460 0.272 0.000 1.776 133 W HN 0.405 nan 8.180 nan 0.000 0.229 134 N N 2.522 121.030 118.700 -0.320 0.000 2.482 134 N HA 0.056 4.798 4.740 0.003 0.000 0.242 134 N C 1.073 176.264 175.510 -0.530 0.000 1.100 134 N CA -0.294 52.367 53.050 -0.647 0.000 0.946 134 N CB 0.914 38.713 38.487 -1.148 0.000 1.227 134 N HN 0.041 nan 8.380 nan 0.000 0.508 135 V N 3.130 122.859 119.914 -0.308 0.000 2.380 135 V HA -0.226 3.896 4.120 0.003 0.000 0.251 135 V C 2.239 178.199 176.094 -0.223 0.000 1.063 135 V CA 2.270 64.419 62.300 -0.252 0.000 1.055 135 V CB -0.676 31.157 31.823 0.017 0.000 0.657 135 V HN 0.845 nan 8.190 nan 0.000 0.455 136 G N -1.241 107.437 108.800 -0.203 0.000 2.598 136 G HA2 -0.110 3.851 3.960 0.003 0.000 0.215 136 G HA3 -0.110 3.851 3.960 0.003 0.000 0.215 136 G C 1.175 175.942 174.900 -0.222 0.000 1.131 136 G CA 0.452 45.446 45.100 -0.177 0.000 0.785 136 G HN 0.612 nan 8.290 nan 0.000 0.539 137 E N -0.728 119.285 120.200 -0.311 0.000 2.641 137 E HA 0.159 4.510 4.350 0.003 0.000 0.224 137 E C 1.453 177.879 176.600 -0.290 0.000 0.951 137 E CA -0.498 55.730 56.400 -0.287 0.000 1.102 137 E CB 0.389 29.889 29.700 -0.332 0.000 1.091 137 E HN 0.131 nan 8.360 nan 0.000 0.507 138 L N 2.649 123.667 121.223 -0.342 0.000 2.081 138 L HA -0.217 4.125 4.340 0.003 0.000 0.212 138 L C 1.993 178.736 176.870 -0.211 0.000 1.080 138 L CA 2.036 56.663 54.840 -0.356 0.000 0.754 138 L CB -0.457 41.347 42.059 -0.424 0.000 0.893 138 L HN 0.262 nan 8.230 nan 0.000 0.433 139 D N -1.529 118.778 120.400 -0.156 0.000 2.371 139 D HA -0.176 4.466 4.640 0.003 0.000 0.221 139 D C 1.499 177.752 176.300 -0.079 0.000 0.986 139 D CA 0.707 54.651 54.000 -0.093 0.000 0.899 139 D CB -0.172 40.587 40.800 -0.069 0.000 0.902 139 D HN 0.347 nan 8.370 nan 0.000 0.530 140 K N -0.553 119.783 120.400 -0.107 0.000 2.367 140 K HA 0.210 4.531 4.320 0.003 0.000 0.194 140 K C 0.730 177.282 176.600 -0.080 0.000 1.027 140 K CA -0.110 56.126 56.287 -0.084 0.000 1.075 140 K CB 0.483 32.923 32.500 -0.099 0.000 0.845 140 K HN 0.182 nan 8.250 nan 0.000 0.529 141 M N 0.235 119.773 119.600 -0.104 0.000 2.249 141 M HA 0.168 4.649 4.480 0.003 0.000 0.351 141 M C 1.215 177.509 176.300 -0.009 0.000 1.180 141 M CA -0.253 54.992 55.300 -0.091 0.000 1.127 141 M CB 1.431 33.933 32.600 -0.163 0.000 1.546 141 M HN 0.010 nan 8.290 nan 0.000 0.461 142 A N 4.013 126.863 122.820 0.050 0.000 1.972 142 A HA 0.120 4.441 4.320 0.003 0.000 0.219 142 A C 0.768 178.456 177.584 0.175 0.000 1.169 142 A CA 1.261 53.392 52.037 0.156 0.000 0.635 142 A CB 0.019 19.176 19.000 0.261 0.000 0.810 142 A HN 0.740 nan 8.150 nan 0.000 0.446 143 L N -2.367 118.916 121.223 0.100 0.000 2.424 143 L HA 0.604 4.945 4.340 0.003 0.000 0.258 143 L C -0.345 176.533 176.870 0.012 0.000 0.995 143 L CA -0.995 53.884 54.840 0.066 0.000 0.821 143 L CB 2.144 44.199 42.059 -0.007 0.000 1.383 143 L HN 0.100 nan 8.230 nan 0.000 0.410 144 A N 2.527 125.380 122.820 0.055 0.000 2.354 144 A HA 0.598 4.919 4.320 0.003 0.000 0.281 144 A C -2.376 175.298 177.584 0.150 0.000 1.174 144 A CA -1.178 50.898 52.037 0.065 0.000 0.828 144 A CB -0.392 18.727 19.000 0.198 0.000 1.099 144 A HN 0.366 nan 8.150 nan 0.000 0.516 145 P HA 0.018 nan 4.420 nan 0.000 0.260 145 P C 0.966 178.492 177.300 0.377 0.000 1.185 145 P CA -0.029 63.111 63.100 0.067 0.000 0.763 145 P CB 0.203 31.806 31.700 -0.163 0.000 0.776 146 C N 1.939 121.482 119.300 0.405 0.000 2.533 146 C HA 0.105 4.566 4.460 0.003 0.000 0.272 146 C C 0.951 176.216 174.990 0.458 0.000 1.371 146 C CA 0.060 59.320 59.018 0.404 0.000 1.758 146 C CB -1.914 26.058 27.740 0.388 0.000 1.972 146 C HN 0.666 nan 8.230 nan 0.000 0.522 147 H N -1.175 118.233 119.070 0.564 0.000 2.539 147 H HA 0.726 5.284 4.556 0.003 0.000 0.247 147 H C 0.382 176.139 175.328 0.716 0.000 1.363 147 H CA -0.088 56.275 56.048 0.526 0.000 1.371 147 H CB 0.343 30.413 29.762 0.512 0.000 1.438 147 H HN 0.203 nan 8.280 nan 0.000 0.523 148 A N 2.576 125.774 122.820 0.630 0.000 2.465 148 A HA 0.317 4.639 4.320 0.003 0.000 0.255 148 A C -0.513 177.509 177.584 0.730 0.000 1.274 148 A CA -0.205 52.248 52.037 0.693 0.000 0.920 148 A CB -0.155 19.267 19.000 0.703 0.000 1.033 148 A HN 0.571 nan 8.150 nan 0.000 0.516 149 F N 0.543 120.784 119.950 0.485 0.000 2.651 149 F HA 0.541 5.069 4.527 0.002 0.000 0.329 149 F C -1.513 174.482 175.800 0.325 0.000 1.186 149 F CA -1.506 56.674 58.000 0.300 0.000 1.046 149 F CB 1.257 40.368 39.000 0.185 0.000 1.296 149 F HN 0.178 nan 8.300 nan 0.000 0.497 150 F N 2.970 122.773 119.950 -0.245 0.000 2.613 150 F HA 0.721 5.249 4.527 0.002 0.000 0.310 150 F C -1.475 174.076 175.800 -0.416 0.000 1.085 150 F CA -0.956 56.888 58.000 -0.262 0.000 0.945 150 F CB 1.770 40.614 39.000 -0.259 0.000 1.298 150 F HN 0.507 nan 8.300 nan 0.000 0.455 151 Q N 1.754 121.447 119.800 -0.179 0.000 2.372 151 Q HA 0.597 4.939 4.340 0.003 0.000 0.273 151 Q C -2.197 173.654 176.000 -0.249 0.000 1.078 151 Q CA -0.684 54.989 55.803 -0.216 0.000 0.806 151 Q CB 2.279 30.968 28.738 -0.082 0.000 1.332 151 Q HN 0.710 nan 8.270 nan 0.000 0.435 152 F N 2.048 122.053 119.950 0.091 0.000 2.432 152 F HA 0.555 5.083 4.527 0.002 0.000 0.329 152 F C -0.693 175.216 175.800 0.181 0.000 1.076 152 F CA -0.432 57.649 58.000 0.135 0.000 1.018 152 F CB 1.379 40.430 39.000 0.086 0.000 1.201 152 F HN 0.514 nan 8.300 nan 0.000 0.489 153 Y N 1.011 121.447 120.300 0.226 0.000 2.513 153 Y HA 0.690 5.241 4.550 0.002 0.000 0.340 153 Y C -1.957 174.009 175.900 0.110 0.000 1.055 153 Y CA -1.041 57.132 58.100 0.122 0.000 1.020 153 Y CB 1.581 40.086 38.460 0.074 0.000 1.301 153 Y HN 0.343 nan 8.280 nan 0.000 0.453 154 V N 4.489 124.168 119.914 -0.393 0.000 2.604 154 V HA 0.975 5.097 4.120 0.003 0.000 0.305 154 V C -0.826 174.986 176.094 -0.469 0.000 1.043 154 V CA -0.234 61.901 62.300 -0.275 0.000 0.888 154 V CB 1.342 33.069 31.823 -0.160 0.000 0.995 154 V HN 0.986 nan 8.190 nan 0.000 0.429 155 A N 2.618 125.322 122.820 -0.194 0.000 2.532 155 A HA 0.658 4.979 4.320 0.003 0.000 0.296 155 A C -0.499 177.075 177.584 -0.015 0.000 1.058 155 A CA -0.488 51.480 52.037 -0.115 0.000 0.729 155 A CB 1.090 20.095 19.000 0.009 0.000 1.285 155 A HN 0.840 nan 8.150 nan 0.000 0.396 156 D N 1.500 121.890 120.400 -0.017 0.000 2.689 156 D HA -0.187 4.455 4.640 0.003 0.000 0.237 156 D C 1.159 177.459 176.300 0.001 0.000 1.148 156 D CA 2.711 56.712 54.000 0.001 0.000 0.656 156 D CB -1.222 39.591 40.800 0.022 0.000 1.050 156 D HN 2.252 nan 8.370 nan 0.000 0.426 157 G N -0.166 108.626 108.800 -0.014 0.000 2.233 157 G HA2 -0.370 3.591 3.960 0.003 0.000 0.270 157 G HA3 -0.370 3.591 3.960 0.003 0.000 0.270 157 G C 0.160 175.061 174.900 0.001 0.000 1.011 157 G CA 1.096 46.190 45.100 -0.011 0.000 0.762 157 G HN 0.516 nan 8.290 nan 0.000 0.511 158 K N -0.826 119.581 120.400 0.013 0.000 2.324 158 K HA 0.648 4.970 4.320 0.003 0.000 0.253 158 K C -0.662 175.975 176.600 0.060 0.000 0.932 158 K CA -1.153 55.156 56.287 0.036 0.000 0.799 158 K CB 2.396 34.929 32.500 0.055 0.000 1.154 158 K HN 0.080 nan 8.250 nan 0.000 0.425 159 L N 1.784 123.049 121.223 0.069 0.000 2.265 159 L HA 0.357 4.698 4.340 0.003 0.000 0.288 159 L C -0.752 176.238 176.870 0.199 0.000 1.058 159 L CA 0.484 55.400 54.840 0.126 0.000 0.809 159 L CB 1.285 43.400 42.059 0.093 0.000 1.179 159 L HN 0.545 nan 8.230 nan 0.000 0.429 160 S N 3.399 119.270 115.700 0.283 0.000 2.648 160 S HA 0.754 5.226 4.470 0.003 0.000 0.305 160 S C -1.332 173.450 174.600 0.304 0.000 1.094 160 S CA -0.578 57.790 58.200 0.280 0.000 0.983 160 S CB 1.641 65.001 63.200 0.265 0.000 1.101 160 S HN 0.850 nan 8.310 nan 0.000 0.514 161 C N 1.964 121.399 119.300 0.225 0.000 2.891 161 C HA 0.664 5.126 4.460 0.003 0.000 0.342 161 C C -1.453 173.582 174.990 0.075 0.000 1.126 161 C CA -0.351 58.715 59.018 0.080 0.000 1.322 161 C CB 0.935 28.704 27.740 0.049 0.000 1.763 161 C HN 0.977 nan 8.230 nan 0.000 0.491 162 Q N 3.835 123.604 119.800 -0.053 0.000 2.330 162 Q HA 0.725 5.066 4.340 0.003 0.000 0.269 162 Q C -1.630 174.324 176.000 -0.077 0.000 1.022 162 Q CA -0.635 55.097 55.803 -0.119 0.000 0.796 162 Q CB 1.798 30.470 28.738 -0.111 0.000 1.271 162 Q HN 0.816 nan 8.270 nan 0.000 0.450 163 L N 4.322 125.451 121.223 -0.157 0.000 2.322 163 L HA 0.481 4.822 4.340 0.003 0.000 0.281 163 L C -1.934 174.847 176.870 -0.148 0.000 1.014 163 L CA -0.512 54.261 54.840 -0.113 0.000 0.815 163 L CB 1.348 43.262 42.059 -0.241 0.000 1.247 163 L HN 0.707 nan 8.230 nan 0.000 0.421 164 Y N 4.162 124.418 120.300 -0.073 0.000 2.369 164 Y HA 0.442 4.993 4.550 0.002 0.000 0.337 164 Y C -0.413 175.435 175.900 -0.087 0.000 0.961 164 Y CA -0.235 57.769 58.100 -0.160 0.000 1.186 164 Y CB 0.909 39.340 38.460 -0.048 0.000 1.139 164 Y HN 0.758 nan 8.280 nan 0.000 0.494 165 Q N 6.156 125.534 119.800 -0.703 0.000 2.398 165 Q HA 0.151 4.492 4.340 0.003 0.000 0.251 165 Q C 0.743 176.434 176.000 -0.515 0.000 0.999 165 Q CA -0.436 55.180 55.803 -0.311 0.000 0.874 165 Q CB 1.055 29.803 28.738 0.016 0.000 1.215 165 Q HN 0.930 nan 8.270 nan 0.000 0.470 166 Q N 1.372 120.995 119.800 -0.295 0.000 2.167 166 Q HA -0.024 4.317 4.340 0.003 0.000 0.202 166 Q C 0.200 176.217 176.000 0.028 0.000 0.970 166 Q CA 0.757 56.461 55.803 -0.165 0.000 0.855 166 Q CB 0.203 28.947 28.738 0.009 0.000 0.911 166 Q HN 0.319 nan 8.270 nan 0.000 0.438 167 S N -0.494 115.289 115.700 0.138 0.000 2.672 167 S HA 0.450 4.921 4.470 0.003 0.000 0.291 167 S C -1.803 172.978 174.600 0.303 0.000 1.145 167 S CA -0.801 57.562 58.200 0.273 0.000 1.013 167 S CB 1.753 65.130 63.200 0.295 0.000 1.017 167 S HN 0.402 nan 8.310 nan 0.000 0.487 168 C N 4.750 124.199 119.300 0.249 0.000 2.397 168 C HA 0.531 4.993 4.460 0.003 0.000 0.325 168 C C -0.673 174.127 174.990 -0.316 0.000 1.201 168 C CA -0.733 58.361 59.018 0.126 0.000 1.377 168 C CB 0.701 28.649 27.740 0.347 0.000 2.038 168 C HN 0.939 nan 8.230 nan 0.000 0.457 169 D N 4.285 124.629 120.400 -0.094 0.000 2.374 169 D HA 0.122 4.763 4.640 0.003 0.000 0.240 169 D C 1.063 177.389 176.300 0.043 0.000 1.229 169 D CA 0.166 54.140 54.000 -0.043 0.000 0.895 169 D CB 1.312 42.297 40.800 0.308 0.000 1.046 169 D HN 0.451 nan 8.370 nan 0.000 0.498 170 V N 4.742 124.650 119.914 -0.010 0.000 2.427 170 V HA -0.198 3.924 4.120 0.003 0.000 0.248 170 V C 1.978 178.184 176.094 0.188 0.000 1.051 170 V CA 1.237 63.567 62.300 0.049 0.000 1.048 170 V CB -0.699 31.094 31.823 -0.049 0.000 0.666 170 V HN 0.543 nan 8.190 nan 0.000 0.456 171 F N -0.414 119.622 119.950 0.144 0.000 2.098 171 F HA -0.070 4.458 4.527 0.002 0.000 0.294 171 F C 1.964 177.811 175.800 0.079 0.000 1.107 171 F CA 1.635 59.712 58.000 0.128 0.000 1.234 171 F CB -0.019 39.004 39.000 0.039 0.000 1.002 171 F HN 0.026 nan 8.300 nan 0.000 0.472 172 L N -0.213 121.133 121.223 0.205 0.000 2.130 172 L HA 0.221 4.562 4.340 0.003 0.000 0.200 172 L C 2.595 179.463 176.870 -0.005 0.000 1.075 172 L CA 1.936 56.817 54.840 0.069 0.000 0.768 172 L CB -1.427 40.737 42.059 0.174 0.000 0.933 172 L HN 0.209 nan 8.230 nan 0.000 0.451 173 G N -1.216 107.620 108.800 0.061 0.000 2.408 173 G HA2 -0.166 3.795 3.960 0.003 0.000 0.215 173 G HA3 -0.166 3.795 3.960 0.003 0.000 0.215 173 G C 1.529 176.474 174.900 0.076 0.000 1.156 173 G CA 0.544 45.673 45.100 0.048 0.000 0.793 173 G HN 0.248 nan 8.290 nan 0.000 0.535 174 L N 1.735 122.985 121.223 0.045 0.000 2.042 174 L HA 0.061 4.403 4.340 0.003 0.000 0.210 174 L C -0.035 176.751 176.870 -0.140 0.000 1.076 174 L CA 1.766 56.583 54.840 -0.039 0.000 0.749 174 L CB -1.109 40.922 42.059 -0.047 0.000 0.893 174 L HN 0.077 nan 8.230 nan 0.000 0.432 175 P HA -0.170 nan 4.420 nan 0.000 0.216 175 P C 1.607 178.808 177.300 -0.166 0.000 1.150 175 P CA 1.392 64.291 63.100 -0.335 0.000 0.837 175 P CB -0.110 31.366 31.700 -0.374 0.000 0.786 176 F N 0.187 120.017 119.950 -0.199 0.000 2.084 176 F HA -0.158 4.370 4.527 0.003 0.000 0.296 176 F C 2.002 177.714 175.800 -0.146 0.000 1.111 176 F CA 1.757 59.670 58.000 -0.146 0.000 1.224 176 F CB -1.246 37.703 39.000 -0.084 0.000 0.991 176 F HN -0.091 nan 8.300 nan 0.000 0.471 177 N N -0.058 118.706 118.700 0.106 0.000 2.120 177 N HA -0.191 4.550 4.740 0.003 0.000 0.188 177 N C 1.833 177.378 175.510 0.058 0.000 1.024 177 N CA 1.190 54.294 53.050 0.089 0.000 0.852 177 N CB -0.082 38.512 38.487 0.179 0.000 1.003 177 N HN 0.072 nan 8.380 nan 0.000 0.424 178 I N 1.329 121.854 120.570 -0.076 0.000 2.179 178 I HA -0.209 3.963 4.170 0.003 0.000 0.242 178 I C 2.431 178.271 176.117 -0.462 0.000 1.088 178 I CA 1.045 62.218 61.300 -0.211 0.000 1.357 178 I CB -1.495 36.253 38.000 -0.419 0.000 1.051 178 I HN 0.135 nan 8.210 nan 0.000 0.409 179 A N -0.229 122.317 122.820 -0.458 0.000 1.930 179 A HA -0.194 4.128 4.320 0.003 0.000 0.217 179 A C 2.611 179.989 177.584 -0.343 0.000 1.175 179 A CA 1.983 53.709 52.037 -0.517 0.000 0.627 179 A CB -0.801 17.934 19.000 -0.441 0.000 0.815 179 A HN 0.414 nan 8.150 nan 0.000 0.443 180 S N -1.462 114.051 115.700 -0.312 0.000 2.351 180 S HA -0.204 4.267 4.470 0.003 0.000 0.220 180 S C 1.918 176.288 174.600 -0.384 0.000 1.035 180 S CA 1.840 59.849 58.200 -0.318 0.000 1.031 180 S CB -0.546 62.470 63.200 -0.307 0.000 0.928 180 S HN 0.609 nan 8.310 nan 0.000 0.433 181 Y N 1.572 121.645 120.300 -0.379 0.000 2.293 181 Y HA 0.056 4.608 4.550 0.002 0.000 0.291 181 Y C 2.663 178.238 175.900 -0.540 0.000 1.137 181 Y CA 0.797 58.594 58.100 -0.505 0.000 1.202 181 Y CB -0.750 37.268 38.460 -0.736 0.000 0.990 181 Y HN 0.372 nan 8.280 nan 0.000 0.537 182 A N -0.321 122.192 122.820 -0.511 0.000 1.933 182 A HA -0.186 4.135 4.320 0.003 0.000 0.218 182 A C 2.153 179.820 177.584 0.138 0.000 1.175 182 A CA 1.648 53.522 52.037 -0.272 0.000 0.628 182 A CB -0.946 17.768 19.000 -0.477 0.000 0.814 182 A HN 0.437 nan 8.150 nan 0.000 0.444 183 L N -0.974 120.291 121.223 0.070 0.000 2.109 183 L HA -0.032 4.309 4.340 0.003 0.000 0.207 183 L C 2.161 179.012 176.870 -0.031 0.000 1.086 183 L CA 1.723 56.572 54.840 0.016 0.000 0.760 183 L CB -0.536 41.398 42.059 -0.208 0.000 0.910 183 L HN 0.324 nan 8.230 nan 0.000 0.437 184 L N -1.232 119.955 121.223 -0.060 0.000 2.083 184 L HA -0.124 4.218 4.340 0.003 0.000 0.209 184 L C 2.342 179.264 176.870 0.087 0.000 1.083 184 L CA 1.671 56.507 54.840 -0.006 0.000 0.752 184 L CB -0.614 41.448 42.059 0.005 0.000 0.899 184 L HN 0.112 nan 8.230 nan 0.000 0.433 185 V N -0.704 119.292 119.914 0.137 0.000 2.343 185 V HA -0.331 3.791 4.120 0.003 0.000 0.247 185 V C 2.406 178.540 176.094 0.067 0.000 1.051 185 V CA 2.076 64.478 62.300 0.169 0.000 1.036 185 V CB -0.912 31.002 31.823 0.152 0.000 0.654 185 V HN 0.552 nan 8.190 nan 0.000 0.451 186 H N -0.820 118.277 119.070 0.045 0.000 2.353 186 H HA -0.089 4.468 4.556 0.002 0.000 0.300 186 H C 2.286 177.609 175.328 -0.008 0.000 1.090 186 H CA 1.992 58.059 56.048 0.032 0.000 1.327 186 H CB -0.236 29.544 29.762 0.030 0.000 1.383 186 H HN 0.317 nan 8.280 nan 0.000 0.508 187 M N -0.963 118.659 119.600 0.037 0.000 2.132 187 M HA -0.172 4.310 4.480 0.003 0.000 0.263 187 M C 1.945 178.216 176.300 -0.048 0.000 1.065 187 M CA 1.182 56.405 55.300 -0.130 0.000 1.122 187 M CB -0.013 32.349 32.600 -0.396 0.000 1.365 187 M HN 0.251 nan 8.290 nan 0.000 0.411 188 M N 0.158 119.722 119.600 -0.059 0.000 2.067 188 M HA -0.124 4.358 4.480 0.003 0.000 0.260 188 M C 2.570 178.823 176.300 -0.078 0.000 1.069 188 M CA 1.947 57.176 55.300 -0.117 0.000 1.117 188 M CB -1.289 31.177 32.600 -0.223 0.000 1.334 188 M HN 0.362 nan 8.290 nan 0.000 0.407 189 A N -0.416 122.380 122.820 -0.040 0.000 1.908 189 A HA -0.250 4.071 4.320 0.003 0.000 0.218 189 A C 2.109 179.691 177.584 -0.002 0.000 1.181 189 A CA 2.061 54.082 52.037 -0.028 0.000 0.627 189 A CB -0.912 18.065 19.000 -0.039 0.000 0.818 189 A HN 0.652 nan 8.150 nan 0.000 0.445 190 Q N -1.295 118.526 119.800 0.035 0.000 2.167 190 Q HA -0.188 4.153 4.340 0.003 0.000 0.202 190 Q C 2.000 178.028 176.000 0.048 0.000 0.970 190 Q CA 1.304 57.144 55.803 0.063 0.000 0.855 190 Q CB -0.074 28.742 28.738 0.131 0.000 0.911 190 Q HN 0.621 nan 8.270 nan 0.000 0.438 191 Q N -0.914 118.912 119.800 0.043 0.000 2.297 191 Q HA -0.050 4.291 4.340 0.003 0.000 0.204 191 Q C 1.502 177.488 176.000 -0.023 0.000 0.962 191 Q CA 0.777 56.588 55.803 0.015 0.000 0.879 191 Q CB 0.247 28.988 28.738 0.004 0.000 0.947 191 Q HN 0.431 nan 8.270 nan 0.000 0.462 192 C N 0.834 120.113 119.300 -0.036 0.000 2.974 192 C HA 0.139 4.600 4.460 0.003 0.000 0.282 192 C C 0.070 175.042 174.990 -0.031 0.000 1.292 192 C CA -0.711 58.280 59.018 -0.045 0.000 1.710 192 C CB -0.448 27.249 27.740 -0.072 0.000 2.036 192 C HN 0.446 nan 8.230 nan 0.000 0.629 193 D N 1.205 121.594 120.400 -0.018 0.000 2.723 193 D HA -0.148 4.494 4.640 0.003 0.000 0.236 193 D C -0.296 175.997 176.300 -0.013 0.000 1.138 193 D CA 0.868 54.861 54.000 -0.011 0.000 0.676 193 D CB -0.911 39.881 40.800 -0.013 0.000 1.069 193 D HN 0.478 nan 8.370 nan 0.000 0.430 194 L N -0.106 121.108 121.223 -0.015 0.000 2.303 194 L HA 0.392 4.734 4.340 0.003 0.000 0.266 194 L C 0.982 177.847 176.870 -0.008 0.000 1.011 194 L CA -0.957 53.875 54.840 -0.014 0.000 0.818 194 L CB 1.577 43.624 42.059 -0.020 0.000 1.326 194 L HN -0.215 nan 8.230 nan 0.000 0.435 195 E N 0.745 120.943 120.200 -0.003 0.000 2.283 195 E HA 0.318 4.670 4.350 0.003 0.000 0.267 195 E C -0.787 175.803 176.600 -0.016 0.000 1.045 195 E CA -0.519 55.879 56.400 -0.004 0.000 0.884 195 E CB 2.156 31.862 29.700 0.009 0.000 1.106 195 E HN 0.333 nan 8.360 nan 0.000 0.408 196 V N -0.844 119.038 119.914 -0.053 0.000 2.649 196 V HA 0.648 4.770 4.120 0.003 0.000 0.292 196 V C 0.607 176.704 176.094 0.004 0.000 1.055 196 V CA 0.027 62.276 62.300 -0.084 0.000 1.023 196 V CB 1.004 32.652 31.823 -0.292 0.000 0.992 196 V HN 0.717 nan 8.190 nan 0.000 0.480 197 G N 2.891 111.725 108.800 0.056 0.000 3.434 197 G HA2 0.389 4.350 3.960 0.003 0.000 0.197 197 G HA3 0.389 4.350 3.960 0.003 0.000 0.197 197 G C -0.604 174.372 174.900 0.126 0.000 1.559 197 G CA -0.324 44.834 45.100 0.097 0.000 0.852 197 G HN 0.705 nan 8.290 nan 0.000 0.682 198 D N -0.390 120.101 120.400 0.151 0.000 2.228 198 D HA 0.476 5.117 4.640 0.003 0.000 0.247 198 D C -1.474 174.984 176.300 0.264 0.000 0.995 198 D CA -0.217 53.888 54.000 0.176 0.000 0.903 198 D CB 2.428 43.290 40.800 0.103 0.000 1.205 198 D HN 0.046 nan 8.370 nan 0.000 0.459 199 F N 1.690 121.734 119.950 0.156 0.000 2.402 199 F HA 0.364 4.892 4.527 0.002 0.000 0.355 199 F C -1.130 174.804 175.800 0.223 0.000 1.123 199 F CA -0.876 57.224 58.000 0.167 0.000 1.021 199 F CB 0.927 40.024 39.000 0.162 0.000 1.160 199 F HN -0.040 nan 8.300 nan 0.000 0.451 200 V N 6.699 126.362 119.914 -0.419 0.000 2.370 200 V HA 0.176 4.298 4.120 0.003 0.000 0.283 200 V C -1.062 174.661 176.094 -0.619 0.000 1.023 200 V CA -0.739 61.328 62.300 -0.388 0.000 0.857 200 V CB 1.196 32.886 31.823 -0.221 0.000 0.985 200 V HN 0.829 nan 8.190 nan 0.000 0.443 201 W N 4.544 125.509 121.300 -0.559 0.000 2.376 201 W HA 0.642 5.304 4.660 0.002 0.000 0.312 201 W C -0.178 176.220 176.519 -0.203 0.000 1.060 201 W CA -0.101 57.002 57.345 -0.403 0.000 1.221 201 W CB 1.582 30.947 29.460 -0.159 0.000 1.281 201 W HN 0.542 nan 8.180 nan 0.000 0.456 202 T N 4.950 118.951 114.554 -0.921 0.000 2.807 202 T HA 0.643 4.995 4.350 0.003 0.000 0.279 202 T C -0.088 173.717 174.700 -1.491 0.000 0.993 202 T CA -0.495 61.089 62.100 -0.861 0.000 0.970 202 T CB 1.396 70.037 68.868 -0.377 0.000 0.950 202 T HN 0.573 nan 8.240 nan 0.000 0.441 203 G N 0.794 108.812 108.800 -1.303 0.000 2.453 203 G HA2 0.634 4.595 3.960 0.003 0.000 0.323 203 G HA3 0.634 4.595 3.960 0.003 0.000 0.323 203 G C 0.404 174.916 174.900 -0.647 0.000 1.198 203 G CA -0.558 43.896 45.100 -1.076 0.000 0.959 203 G HN 0.812 nan 8.290 nan 0.000 0.482 204 G N -0.353 108.118 108.800 -0.549 0.000 2.756 204 G HA2 0.194 4.155 3.960 0.003 0.000 0.203 204 G HA3 0.194 4.155 3.960 0.003 0.000 0.203 204 G C -0.140 174.778 174.900 0.030 0.000 2.015 204 G CA 0.019 44.917 45.100 -0.336 0.000 0.835 204 G HN 0.553 nan 8.290 nan 0.000 0.648 205 D N 1.644 122.216 120.400 0.286 0.000 2.367 205 D HA 0.250 4.891 4.640 0.003 0.000 0.255 205 D C -0.397 176.113 176.300 0.349 0.000 1.300 205 D CA 0.184 54.401 54.000 0.361 0.000 0.959 205 D CB -0.091 40.873 40.800 0.273 0.000 1.064 205 D HN -0.036 nan 8.370 nan 0.000 0.509 206 T N 5.645 120.360 114.554 0.269 0.000 2.753 206 T HA 0.264 4.615 4.350 0.003 0.000 0.297 206 T C 0.043 174.838 174.700 0.158 0.000 0.981 206 T CA -0.662 61.556 62.100 0.197 0.000 0.956 206 T CB 0.589 69.579 68.868 0.202 0.000 0.936 206 T HN 0.416 nan 8.240 nan 0.000 0.463 207 H N 1.769 120.862 119.070 0.039 0.000 2.907 207 H HA 0.750 5.308 4.556 0.002 0.000 0.361 207 H C -1.763 173.540 175.328 -0.043 0.000 1.194 207 H CA -1.579 54.441 56.048 -0.046 0.000 1.152 207 H CB 1.284 30.956 29.762 -0.151 0.000 1.867 207 H HN 0.293 nan 8.280 nan 0.000 0.561 208 L N 1.786 123.023 121.223 0.023 0.000 2.376 208 L HA 0.303 4.645 4.340 0.003 0.000 0.275 208 L C -1.188 175.688 176.870 0.010 0.000 0.987 208 L CA -0.681 54.195 54.840 0.060 0.000 0.828 208 L CB 0.978 43.068 42.059 0.052 0.000 1.249 208 L HN 0.547 nan 8.230 nan 0.000 0.409 209 Y N 2.185 122.510 120.300 0.042 0.000 2.397 209 Y HA 0.043 4.595 4.550 0.003 0.000 0.335 209 Y C 1.901 177.722 175.900 -0.131 0.000 1.213 209 Y CA 0.631 58.657 58.100 -0.124 0.000 1.391 209 Y CB 0.962 39.160 38.460 -0.438 0.000 1.293 209 Y HN 0.737 nan 8.280 nan 0.000 0.557 210 S N 1.168 116.913 115.700 0.074 0.000 2.387 210 S HA -0.247 4.224 4.470 0.003 0.000 0.230 210 S C 1.153 175.770 174.600 0.029 0.000 1.035 210 S CA 1.751 59.977 58.200 0.044 0.000 1.014 210 S CB -0.439 62.786 63.200 0.042 0.000 0.836 210 S HN 0.799 nan 8.310 nan 0.000 0.466 211 N N 0.440 119.134 118.700 -0.010 0.000 2.375 211 N HA 0.033 4.774 4.740 0.003 0.000 0.220 211 N C 0.228 175.798 175.510 0.099 0.000 1.170 211 N CA 0.207 53.262 53.050 0.009 0.000 0.833 211 N CB -0.660 37.821 38.487 -0.009 0.000 1.069 211 N HN 0.561 nan 8.380 nan 0.000 0.479 212 H N -1.231 117.806 119.070 -0.055 0.000 3.233 212 H HA 0.269 4.827 4.556 0.002 0.000 0.263 212 H C 1.111 176.304 175.328 -0.224 0.000 1.168 212 H CA -0.456 55.452 56.048 -0.234 0.000 1.159 212 H CB 0.574 30.221 29.762 -0.192 0.000 1.593 212 H HN 0.041 nan 8.280 nan 0.000 0.580 213 M N 0.851 120.476 119.600 0.042 0.000 2.080 213 M HA -0.165 4.317 4.480 0.003 0.000 0.260 213 M C 1.233 177.608 176.300 0.126 0.000 1.068 213 M CA 1.483 56.824 55.300 0.069 0.000 1.109 213 M CB -0.548 32.129 32.600 0.129 0.000 1.342 213 M HN 0.283 nan 8.290 nan 0.000 0.405 214 D N 0.030 120.478 120.400 0.081 0.000 2.117 214 D HA -0.145 4.497 4.640 0.003 0.000 0.197 214 D C 2.136 178.451 176.300 0.025 0.000 0.987 214 D CA 1.134 55.184 54.000 0.084 0.000 0.829 214 D CB -0.284 40.535 40.800 0.031 0.000 0.961 214 D HN 0.356 nan 8.370 nan 0.000 0.460 215 Q N -0.115 119.620 119.800 -0.109 0.000 2.124 215 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 215 Q C 2.183 178.143 176.000 -0.067 0.000 0.977 215 Q CA 1.330 57.023 55.803 -0.184 0.000 0.850 215 Q CB -0.522 27.844 28.738 -0.620 0.000 0.901 215 Q HN 0.190 nan 8.270 nan 0.000 0.429 216 T N -0.103 114.374 114.554 -0.128 0.000 2.737 216 T HA -0.131 4.221 4.350 0.003 0.000 0.265 216 T C 1.371 176.008 174.700 -0.105 0.000 1.038 216 T CA 1.269 63.347 62.100 -0.037 0.000 1.144 216 T CB -0.242 68.533 68.868 -0.154 0.000 0.866 216 T HN 0.382 nan 8.240 nan 0.000 0.434 217 H N 0.296 119.381 119.070 0.025 0.000 2.389 217 H HA 0.066 4.624 4.556 0.002 0.000 0.299 217 H C 2.295 177.634 175.328 0.018 0.000 1.081 217 H CA 0.903 56.960 56.048 0.015 0.000 1.345 217 H CB -0.487 29.277 29.762 0.003 0.000 1.393 217 H HN 0.177 nan 8.280 nan 0.000 0.520 218 L N 1.254 122.551 121.223 0.122 0.000 2.012 218 L HA -0.204 4.137 4.340 0.003 0.000 0.210 218 L C 2.672 179.576 176.870 0.056 0.000 1.073 218 L CA 1.763 56.650 54.840 0.078 0.000 0.748 218 L CB -0.598 41.501 42.059 0.068 0.000 0.891 218 L HN 0.171 nan 8.230 nan 0.000 0.431 219 Q N -1.403 118.449 119.800 0.086 0.000 2.084 219 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 219 Q C 2.069 178.079 176.000 0.017 0.000 0.978 219 Q CA 1.296 57.141 55.803 0.070 0.000 0.844 219 Q CB -0.126 28.718 28.738 0.177 0.000 0.898 219 Q HN 0.396 nan 8.270 nan 0.000 0.426 220 L N 0.843 122.077 121.223 0.019 0.000 2.353 220 L HA -0.110 4.232 4.340 0.003 0.000 0.220 220 L C 2.231 179.104 176.870 0.005 0.000 1.133 220 L CA 1.906 56.746 54.840 -0.000 0.000 0.798 220 L CB -0.896 41.157 42.059 -0.010 0.000 0.922 220 L HN 0.342 nan 8.230 nan 0.000 0.445 221 S N -1.848 113.856 115.700 0.006 0.000 2.603 221 S HA 0.072 4.544 4.470 0.003 0.000 0.220 221 S C 1.011 175.584 174.600 -0.044 0.000 0.967 221 S CA -0.316 57.883 58.200 -0.002 0.000 0.920 221 S CB 0.021 63.229 63.200 0.013 0.000 0.773 221 S HN 0.313 nan 8.310 nan 0.000 0.529 222 R N 1.285 121.722 120.500 -0.104 0.000 2.536 222 R HA 0.438 4.779 4.340 0.003 0.000 0.279 222 R C -0.430 175.797 176.300 -0.122 0.000 1.001 222 R CA -0.577 55.384 56.100 -0.231 0.000 1.027 222 R CB 0.634 30.587 30.300 -0.579 0.000 1.096 222 R HN 0.225 nan 8.270 nan 0.000 0.502 223 E N 4.115 124.289 120.200 -0.042 0.000 2.130 223 E HA 0.168 4.520 4.350 0.003 0.000 0.284 223 E C -2.096 174.601 176.600 0.163 0.000 1.018 223 E CA -1.863 54.582 56.400 0.076 0.000 0.817 223 E CB 1.312 31.075 29.700 0.106 0.000 1.078 223 E HN 0.332 nan 8.360 nan 0.000 0.396 224 P HA 0.041 nan 4.420 nan 0.000 0.266 224 P C -0.227 177.153 177.300 0.133 0.000 1.195 224 P CA 0.231 63.414 63.100 0.139 0.000 0.768 224 P CB 1.092 32.857 31.700 0.109 0.000 0.838 225 R N 2.606 123.181 120.500 0.125 0.000 2.608 225 R HA 0.491 4.833 4.340 0.003 0.000 0.255 225 R C -1.771 174.571 176.300 0.069 0.000 1.086 225 R CA -1.884 54.258 56.100 0.069 0.000 1.125 225 R CB -0.128 30.175 30.300 0.005 0.000 1.193 225 R HN 0.452 nan 8.270 nan 0.000 0.553 226 P HA -0.004 nan 4.420 nan 0.000 0.268 226 P C -0.656 176.696 177.300 0.087 0.000 1.204 226 P CA -0.266 62.873 63.100 0.064 0.000 0.768 226 P CB 0.487 32.216 31.700 0.049 0.000 0.842 227 L N 6.231 127.512 121.223 0.095 0.000 2.525 227 L HA 0.130 4.472 4.340 0.003 0.000 0.278 227 L C -1.417 175.526 176.870 0.123 0.000 1.218 227 L CA -0.989 53.917 54.840 0.111 0.000 0.878 227 L CB -0.886 41.233 42.059 0.100 0.000 1.127 227 L HN 0.396 nan 8.230 nan 0.000 0.492 228 P HA 0.156 nan 4.420 nan 0.000 0.277 228 P C -1.212 176.155 177.300 0.111 0.000 1.276 228 P CA -0.498 62.685 63.100 0.138 0.000 0.788 228 P CB 0.719 32.508 31.700 0.150 0.000 1.114 229 K N 0.362 120.791 120.400 0.048 0.000 2.324 229 K HA 0.468 4.790 4.320 0.003 0.000 0.253 229 K C -0.498 176.034 176.600 -0.114 0.000 0.932 229 K CA -0.857 55.437 56.287 0.010 0.000 0.799 229 K CB 1.663 34.169 32.500 0.011 0.000 1.154 229 K HN 0.471 nan 8.250 nan 0.000 0.425 230 L N 4.072 125.174 121.223 -0.202 0.000 2.272 230 L HA 0.410 4.751 4.340 0.003 0.000 0.289 230 L C -1.092 175.636 176.870 -0.237 0.000 1.032 230 L CA -0.953 53.638 54.840 -0.415 0.000 0.810 230 L CB 0.626 42.182 42.059 -0.837 0.000 1.205 230 L HN 0.485 nan 8.230 nan 0.000 0.422 231 I N 5.977 126.433 120.570 -0.189 0.000 2.389 231 I HA 0.372 4.544 4.170 0.003 0.000 0.288 231 I C -0.064 175.982 176.117 -0.118 0.000 0.999 231 I CA -0.086 61.145 61.300 -0.115 0.000 1.129 231 I CB 1.765 39.711 38.000 -0.090 0.000 1.288 231 I HN 0.376 nan 8.210 nan 0.000 0.444 232 I N 6.718 127.234 120.570 -0.091 0.000 2.312 232 I HA 0.294 4.465 4.170 0.003 0.000 0.290 232 I C 0.839 176.881 176.117 -0.125 0.000 1.008 232 I CA -0.512 60.709 61.300 -0.131 0.000 1.226 232 I CB 0.906 38.874 38.000 -0.053 0.000 1.371 232 I HN 0.543 nan 8.210 nan 0.000 0.468 233 K N 5.552 125.850 120.400 -0.171 0.000 2.505 233 K HA 0.167 4.489 4.320 0.003 0.000 0.192 233 K C 0.475 176.997 176.600 -0.131 0.000 1.025 233 K CA 0.189 56.396 56.287 -0.132 0.000 1.086 233 K CB 0.258 32.680 32.500 -0.130 0.000 0.840 233 K HN 0.491 nan 8.250 nan 0.000 0.514 234 R N 0.790 121.197 120.500 -0.155 0.000 2.664 234 R HA 0.174 4.515 4.340 0.003 0.000 0.266 234 R C -1.869 174.328 176.300 -0.172 0.000 1.046 234 R CA -0.709 55.295 56.100 -0.159 0.000 0.885 234 R CB 1.390 31.573 30.300 -0.195 0.000 1.254 234 R HN -0.140 nan 8.270 nan 0.000 0.465 235 K N 4.023 124.327 120.400 -0.160 0.000 2.478 235 K HA 0.389 4.710 4.320 0.003 0.000 0.236 235 K C -2.378 174.087 176.600 -0.225 0.000 1.021 235 K CA -1.747 54.444 56.287 -0.160 0.000 1.010 235 K CB 1.248 33.700 32.500 -0.080 0.000 1.331 235 K HN 0.333 nan 8.250 nan 0.000 0.470 236 P HA 0.011 nan 4.420 nan 0.000 0.271 236 P C 0.401 177.574 177.300 -0.212 0.000 1.233 236 P CA -0.293 62.586 63.100 -0.368 0.000 0.789 236 P CB 0.712 32.016 31.700 -0.659 0.000 0.951 237 E N -0.339 119.782 120.200 -0.131 0.000 2.153 237 E HA -0.059 4.292 4.350 0.003 0.000 0.194 237 E C 0.766 177.341 176.600 -0.042 0.000 0.988 237 E CA 1.224 57.585 56.400 -0.065 0.000 0.811 237 E CB -0.127 29.554 29.700 -0.032 0.000 0.746 237 E HN 0.588 nan 8.360 nan 0.000 0.466 238 S N -1.113 114.561 115.700 -0.043 0.000 2.651 238 S HA 0.317 4.788 4.470 0.003 0.000 0.279 238 S C 0.582 175.164 174.600 -0.030 0.000 1.148 238 S CA -0.785 57.406 58.200 -0.014 0.000 0.837 238 S CB 1.177 64.437 63.200 0.100 0.000 1.138 238 S HN -0.047 nan 8.310 nan 0.000 0.478 239 I N 0.108 120.584 120.570 -0.157 0.000 2.756 239 I HA 0.145 4.316 4.170 0.003 0.000 0.262 239 I C 0.560 176.642 176.117 -0.059 0.000 1.225 239 I CA 1.168 62.400 61.300 -0.114 0.000 1.472 239 I CB -0.475 37.254 38.000 -0.452 0.000 1.094 239 I HN 0.650 nan 8.210 nan 0.000 0.454 240 F N -0.147 119.924 119.950 0.203 0.000 2.732 240 F HA 0.185 4.713 4.527 0.003 0.000 0.303 240 F C 1.304 177.191 175.800 0.145 0.000 1.110 240 F CA -0.026 58.078 58.000 0.173 0.000 1.355 240 F CB -0.406 38.661 39.000 0.112 0.000 1.081 240 F HN 0.077 nan 8.300 nan 0.000 0.565 241 D N -1.493 119.040 120.400 0.222 0.000 2.440 241 D HA 0.032 4.673 4.640 0.003 0.000 0.216 241 D C -0.003 176.300 176.300 0.004 0.000 1.150 241 D CA 0.038 54.092 54.000 0.088 0.000 0.832 241 D CB -0.056 40.739 40.800 -0.009 0.000 0.992 241 D HN 0.122 nan 8.370 nan 0.000 0.502 242 Y N 1.225 121.581 120.300 0.092 0.000 2.457 242 Y HA 0.197 4.749 4.550 0.002 0.000 0.341 242 Y C 1.311 177.286 175.900 0.125 0.000 1.240 242 Y CA 0.306 58.447 58.100 0.068 0.000 1.437 242 Y CB 0.793 39.355 38.460 0.171 0.000 1.328 242 Y HN -0.411 nan 8.280 nan 0.000 0.588 243 R N 1.508 122.136 120.500 0.214 0.000 2.854 243 R HA 0.206 4.547 4.340 0.003 0.000 0.271 243 R C 0.410 176.886 176.300 0.294 0.000 0.994 243 R CA -0.852 55.388 56.100 0.235 0.000 0.945 243 R CB 1.046 31.426 30.300 0.134 0.000 1.194 243 R HN 0.720 nan 8.270 nan 0.000 0.476 244 F N 2.568 122.612 119.950 0.157 0.000 2.120 244 F HA -0.234 4.295 4.527 0.003 0.000 0.300 244 F C 1.912 177.794 175.800 0.136 0.000 1.095 244 F CA 1.939 60.000 58.000 0.102 0.000 1.249 244 F CB 0.284 39.228 39.000 -0.094 0.000 0.995 244 F HN 0.551 nan 8.300 nan 0.000 0.480 245 E N -0.437 119.853 120.200 0.150 0.000 2.472 245 E HA -0.163 4.188 4.350 0.003 0.000 0.200 245 E C 1.138 177.647 176.600 -0.152 0.000 1.046 245 E CA 0.926 57.319 56.400 -0.011 0.000 0.871 245 E CB -0.769 28.984 29.700 0.088 0.000 0.806 245 E HN 0.523 nan 8.360 nan 0.000 0.533 246 D N 0.253 120.495 120.400 -0.262 0.000 2.317 246 D HA 0.011 4.652 4.640 0.003 0.000 0.211 246 D C -0.133 175.792 176.300 -0.625 0.000 0.966 246 D CA 0.426 54.149 54.000 -0.462 0.000 0.876 246 D CB -0.056 40.380 40.800 -0.607 0.000 0.927 246 D HN 0.147 nan 8.370 nan 0.000 0.519 247 F N 0.651 120.454 119.950 -0.246 0.000 2.421 247 F HA 0.416 4.945 4.527 0.002 0.000 0.337 247 F C 0.569 176.154 175.800 -0.358 0.000 1.105 247 F CA -0.995 56.809 58.000 -0.328 0.000 1.049 247 F CB 1.437 40.178 39.000 -0.432 0.000 1.139 247 F HN -0.389 nan 8.300 nan 0.000 0.479 248 E N 2.708 122.825 120.200 -0.138 0.000 2.241 248 E HA 0.458 4.809 4.350 0.003 0.000 0.263 248 E C -1.666 174.816 176.600 -0.197 0.000 0.882 248 E CA -0.384 55.918 56.400 -0.163 0.000 0.769 248 E CB 1.046 30.671 29.700 -0.125 0.000 1.185 248 E HN 0.419 nan 8.360 nan 0.000 0.415 249 I N 4.122 124.571 120.570 -0.202 0.000 2.321 249 I HA 0.318 4.490 4.170 0.003 0.000 0.291 249 I C -0.335 175.728 176.117 -0.090 0.000 0.998 249 I CA -0.488 60.687 61.300 -0.207 0.000 1.227 249 I CB 1.273 39.116 38.000 -0.261 0.000 1.368 249 I HN 0.607 nan 8.210 nan 0.000 0.466 250 E N 3.787 123.950 120.200 -0.060 0.000 2.195 250 E HA 0.456 4.808 4.350 0.003 0.000 0.271 250 E C 0.522 177.145 176.600 0.039 0.000 0.923 250 E CA -0.404 55.991 56.400 -0.008 0.000 0.790 250 E CB 1.972 31.660 29.700 -0.019 0.000 1.155 250 E HN 0.796 nan 8.360 nan 0.000 0.402 251 G N 2.457 111.289 108.800 0.053 0.000 2.221 251 G HA2 -0.318 3.644 3.960 0.003 0.000 0.265 251 G HA3 -0.318 3.644 3.960 0.003 0.000 0.265 251 G C -0.370 174.607 174.900 0.129 0.000 1.041 251 G CA 0.409 45.550 45.100 0.067 0.000 0.807 251 G HN 0.439 nan 8.290 nan 0.000 0.502 252 Y N 1.204 121.496 120.300 -0.013 0.000 2.535 252 Y HA 0.531 5.082 4.550 0.002 0.000 0.349 252 Y C -0.000 175.890 175.900 -0.015 0.000 0.992 252 Y CA -1.741 56.353 58.100 -0.010 0.000 1.248 252 Y CB 0.986 39.439 38.460 -0.012 0.000 1.124 252 Y HN 0.149 nan 8.280 nan 0.000 0.520 253 D N 8.641 128.890 120.400 -0.252 0.000 2.456 253 D HA 0.303 4.945 4.640 0.003 0.000 0.287 253 D C -2.841 173.223 176.300 -0.394 0.000 1.186 253 D CA -1.939 51.886 54.000 -0.291 0.000 0.916 253 D CB 0.768 41.478 40.800 -0.149 0.000 1.029 253 D HN 0.263 nan 8.370 nan 0.000 0.498 254 P HA 0.165 nan 4.420 nan 0.000 0.278 254 P C -0.049 177.096 177.300 -0.259 0.000 1.266 254 P CA -0.404 62.436 63.100 -0.433 0.000 0.807 254 P CB 1.173 32.510 31.700 -0.605 0.000 1.094 255 H N -0.305 118.699 119.070 -0.111 0.000 2.597 255 H HA 0.214 4.772 4.556 0.002 0.000 0.370 255 H C -1.758 173.542 175.328 -0.046 0.000 1.281 255 H CA -0.889 55.127 56.048 -0.054 0.000 1.422 255 H CB -0.429 29.324 29.762 -0.015 0.000 1.524 255 H HN 0.292 nan 8.280 nan 0.000 0.607 256 P HA 0.002 nan 4.420 nan 0.000 0.269 256 P C 0.175 177.519 177.300 0.073 0.000 1.215 256 P CA -0.064 63.073 63.100 0.062 0.000 0.780 256 P CB 0.329 32.064 31.700 0.059 0.000 0.898 257 G N 1.318 110.153 108.800 0.057 0.000 2.636 257 G HA2 0.404 4.365 3.960 0.003 0.000 0.246 257 G HA3 0.404 4.365 3.960 0.003 0.000 0.246 257 G C -0.647 174.303 174.900 0.084 0.000 1.216 257 G CA -0.389 44.752 45.100 0.068 0.000 0.854 257 G HN 0.423 nan 8.290 nan 0.000 0.572 258 I N 1.259 121.899 120.570 0.117 0.000 2.468 258 I HA 0.229 4.400 4.170 0.003 0.000 0.284 258 I C -0.275 175.946 176.117 0.173 0.000 1.038 258 I CA -0.968 60.426 61.300 0.157 0.000 1.083 258 I CB 1.964 40.121 38.000 0.263 0.000 1.223 258 I HN 0.148 nan 8.210 nan 0.000 0.443 259 K N 4.578 125.034 120.400 0.093 0.000 2.218 259 K HA 0.794 5.116 4.320 0.003 0.000 0.276 259 K C -0.386 176.232 176.600 0.030 0.000 1.022 259 K CA -0.239 56.088 56.287 0.067 0.000 0.946 259 K CB 1.947 34.465 32.500 0.030 0.000 1.000 259 K HN 0.761 nan 8.250 nan 0.000 0.468 260 A N 3.628 126.463 122.820 0.024 0.000 2.574 260 A HA 0.543 4.865 4.320 0.003 0.000 0.297 260 A C -2.658 174.942 177.584 0.025 0.000 1.062 260 A CA -1.214 50.788 52.037 -0.059 0.000 0.686 260 A CB 1.251 20.033 19.000 -0.363 0.000 1.285 260 A HN 0.510 nan 8.150 nan 0.000 0.403 261 P HA 0.438 nan 4.420 nan 0.000 0.278 261 P C -0.562 176.820 177.300 0.136 0.000 1.238 261 P CA -0.114 63.035 63.100 0.081 0.000 0.794 261 P CB 1.105 32.830 31.700 0.040 0.000 0.955 262 V N 1.940 121.877 119.914 0.038 0.000 2.465 262 V HA 0.401 4.522 4.120 0.003 0.000 0.279 262 V C 0.847 176.892 176.094 -0.081 0.000 1.045 262 V CA -0.726 61.586 62.300 0.020 0.000 0.938 262 V CB 0.798 32.641 31.823 0.034 0.000 0.986 262 V HN 0.747 nan 8.190 nan 0.000 0.467 263 A N 6.602 129.291 122.820 -0.218 0.000 2.343 263 A HA 0.622 4.944 4.320 0.003 0.000 0.305 263 A C 0.079 177.644 177.584 -0.032 0.000 1.308 263 A CA -0.333 51.538 52.037 -0.276 0.000 0.949 263 A CB -0.370 18.173 19.000 -0.761 0.000 1.148 263 A HN 0.772 nan 8.150 nan 0.000 0.545 264 I N 0.000 120.563 120.570 -0.012 0.000 2.984 264 I HA 0.000 4.171 4.170 0.003 0.000 0.288 264 I CA 0.000 61.329 61.300 0.048 0.000 1.566 264 I CB 0.000 37.901 38.000 -0.164 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494