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 1jv0_1_B DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFRVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.452 176.519 -0.111 0.000 1.175 5 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 5 W CB 0.000 29.272 29.460 -0.313 0.000 1.126 6 G N 1.093 109.957 108.800 0.106 0.000 2.871 6 G HA2 0.535 4.496 3.960 0.000 0.000 0.282 6 G HA3 0.535 4.496 3.960 0.000 0.000 0.282 6 G C -1.838 173.085 174.900 0.040 0.000 1.212 6 G CA -0.490 44.523 45.100 -0.145 0.000 0.812 6 G HN 0.461 nan 8.290 nan 0.000 0.547 7 Y N 0.755 121.212 120.300 0.261 0.000 2.557 7 Y HA 0.261 4.811 4.550 0.000 0.000 0.247 7 Y C 0.683 176.706 175.900 0.205 0.000 1.164 7 Y CA -0.349 57.911 58.100 0.267 0.000 1.218 7 Y CB 0.437 39.029 38.460 0.219 0.000 1.210 7 Y HN 0.560 nan 8.280 nan 0.000 0.529 8 D N -0.798 119.733 120.400 0.219 0.000 2.451 8 D HA 0.247 4.887 4.640 0.000 0.000 0.259 8 D C 1.285 177.664 176.300 0.131 0.000 1.201 8 D CA 0.381 54.490 54.000 0.182 0.000 1.028 8 D CB 0.257 41.128 40.800 0.118 0.000 1.095 8 D HN 0.149 nan 8.370 nan 0.000 0.539 9 D N -0.730 119.732 120.400 0.102 0.000 2.108 9 D HA -0.227 4.413 4.640 0.000 0.000 0.190 9 D C 2.120 178.451 176.300 0.051 0.000 0.995 9 D CA 3.524 57.560 54.000 0.061 0.000 0.834 9 D CB -1.483 nan 40.800 nan 0.000 0.967 9 D HN 0.646 nan 8.370 nan 0.000 0.446 10 K N 0.948 121.381 120.400 0.055 0.000 2.071 10 K HA -0.232 4.088 4.320 0.000 0.000 0.217 10 K C 1.627 178.274 176.600 0.078 0.000 1.054 10 K CA 2.543 58.864 56.287 0.055 0.000 0.937 10 K CB -1.130 nan 32.500 nan 0.000 0.719 10 K HN 0.856 nan 8.250 nan 0.000 0.454 11 N N -1.350 117.414 118.700 0.106 0.000 2.299 11 N HA 0.268 5.008 4.740 0.000 0.000 0.246 11 N C 0.492 176.160 175.510 0.264 0.000 1.254 11 N CA 0.199 53.357 53.050 0.180 0.000 0.879 11 N CB 0.237 38.823 38.487 0.164 0.000 1.214 11 N HN 0.476 nan 8.380 nan 0.000 0.510 12 G N 0.690 109.545 108.800 0.092 0.000 2.537 12 G HA2 0.367 4.328 3.960 0.000 0.000 0.297 12 G HA3 0.367 4.328 3.960 0.000 0.000 0.297 12 G C -1.517 172.949 174.900 -0.722 0.000 1.310 12 G CA -1.571 43.469 45.100 -0.099 0.000 1.027 12 G HN -0.105 nan 8.290 nan 0.000 0.505 13 P HA -0.162 nan 4.420 nan 0.000 0.220 13 P C 1.969 178.814 177.300 -0.759 0.000 1.155 13 P CA 2.688 64.774 63.100 -1.691 0.000 0.880 13 P CB 0.020 31.136 31.700 -0.975 0.000 0.790 14 E N -0.174 119.779 120.200 -0.412 0.000 2.209 14 E HA -0.249 4.101 4.350 0.000 0.000 0.196 14 E C 1.605 178.136 176.600 -0.115 0.000 0.993 14 E CA 1.801 58.082 56.400 -0.199 0.000 0.819 14 E CB -1.363 28.264 29.700 -0.122 0.000 0.745 14 E HN 0.576 nan 8.360 nan 0.000 0.477 15 Q N -2.187 117.551 119.800 -0.102 0.000 2.139 15 Q HA 0.178 4.518 4.340 0.000 0.000 0.219 15 Q C 1.111 177.215 176.000 0.173 0.000 0.805 15 Q CA -0.254 55.569 55.803 0.034 0.000 1.024 15 Q CB -0.345 28.417 28.738 0.039 0.000 1.163 15 Q HN 0.510 nan 8.270 nan 0.000 0.485 16 W N 1.657 122.990 121.300 0.055 0.000 2.392 16 W HA -0.091 4.569 4.660 0.000 0.000 0.279 16 W C 2.084 178.671 176.519 0.113 0.000 1.225 16 W CA 1.342 58.747 57.345 0.100 0.000 1.233 16 W CB -1.118 28.354 29.460 0.020 0.000 1.122 16 W HN 0.519 nan 8.180 nan 0.000 0.561 17 S N 0.266 116.124 115.700 0.264 0.000 2.440 17 S HA -0.234 4.236 4.470 0.000 0.000 0.240 17 S C 1.696 176.353 174.600 0.095 0.000 1.014 17 S CA 1.465 59.760 58.200 0.158 0.000 0.980 17 S CB -0.440 62.819 63.200 0.100 0.000 0.775 17 S HN 0.322 nan 8.310 nan 0.000 0.499 18 K N 0.856 121.306 120.400 0.083 0.000 2.025 18 K HA 0.114 4.434 4.320 0.000 0.000 0.207 18 K C 2.082 178.649 176.600 -0.054 0.000 1.049 18 K CA 1.640 57.940 56.287 0.022 0.000 0.933 18 K CB -0.339 32.181 32.500 0.034 0.000 0.714 18 K HN 0.394 nan 8.250 nan 0.000 0.438 19 L N -0.807 120.348 121.223 -0.114 0.000 2.249 19 L HA 0.002 4.342 4.340 0.000 0.000 0.207 19 L C 0.211 176.660 176.870 -0.702 0.000 1.090 19 L CA 0.437 55.013 54.840 -0.440 0.000 0.802 19 L CB 0.176 41.921 42.059 -0.523 0.000 0.947 19 L HN 0.112 nan 8.230 nan 0.000 0.453 20 Y N -0.922 119.369 120.300 -0.014 0.000 2.805 20 Y HA 0.309 4.859 4.550 0.000 0.000 0.339 20 Y C -1.882 174.016 175.900 -0.003 0.000 1.012 20 Y CA -2.162 55.909 58.100 -0.049 0.000 1.262 20 Y CB 0.416 38.789 38.460 -0.145 0.000 1.100 20 Y HN -0.112 nan 8.280 nan 0.000 0.559 21 P HA -0.153 nan 4.420 nan 0.000 0.222 21 P C 1.672 179.022 177.300 0.083 0.000 1.147 21 P CA 0.895 64.036 63.100 0.068 0.000 0.790 21 P CB 0.372 32.092 31.700 0.034 0.000 0.780 22 I N 0.132 120.759 120.570 0.096 0.000 2.567 22 I HA -0.196 3.974 4.170 0.000 0.000 0.257 22 I C 1.952 178.125 176.117 0.093 0.000 1.184 22 I CA 0.589 61.943 61.300 0.091 0.000 1.451 22 I CB -1.037 37.021 38.000 0.097 0.000 1.089 22 I HN -0.137 nan 8.210 nan 0.000 0.441 23 A N 0.158 123.047 122.820 0.116 0.000 1.997 23 A HA -0.277 4.043 4.320 0.000 0.000 0.221 23 A C 1.922 179.563 177.584 0.096 0.000 1.172 23 A CA 2.295 54.410 52.037 0.130 0.000 0.645 23 A CB -1.197 17.922 19.000 0.197 0.000 0.813 23 A HN 0.666 nan 8.150 nan 0.000 0.454 24 N N -0.304 118.442 118.700 0.078 0.000 2.362 24 N HA 0.272 5.012 4.740 0.000 0.000 0.204 24 N C 0.931 176.473 175.510 0.053 0.000 1.166 24 N CA 0.045 53.128 53.050 0.056 0.000 0.831 24 N CB 0.235 38.749 38.487 0.045 0.000 1.008 24 N HN 0.496 nan 8.380 nan 0.000 0.472 25 G N 0.364 109.202 108.800 0.064 0.000 2.529 25 G HA2 -0.055 3.905 3.960 0.000 0.000 0.277 25 G HA3 -0.055 3.905 3.960 0.000 0.000 0.277 25 G C 0.730 175.668 174.900 0.062 0.000 1.383 25 G CA -0.271 44.867 45.100 0.063 0.000 1.050 25 G HN 0.195 nan 8.290 nan 0.000 0.526 26 N N -0.717 118.022 118.700 0.066 0.000 2.254 26 N HA 0.018 4.758 4.740 0.000 0.000 0.190 26 N C 0.269 175.831 175.510 0.087 0.000 1.107 26 N CA 0.179 53.268 53.050 0.065 0.000 0.869 26 N CB 0.489 39.010 38.487 0.056 0.000 0.983 26 N HN 0.423 nan 8.380 nan 0.000 0.487 27 N N 0.120 118.885 118.700 0.107 0.000 2.517 27 N HA 0.123 4.863 4.740 0.000 0.000 0.285 27 N C -0.716 174.902 175.510 0.179 0.000 1.528 27 N CA -0.203 52.937 53.050 0.149 0.000 0.892 27 N CB 0.844 39.411 38.487 0.133 0.000 1.356 27 N HN -0.084 nan 8.380 nan 0.000 0.495 28 Q N 0.172 120.062 119.800 0.150 0.000 2.260 28 Q HA 0.455 4.795 4.340 0.000 0.000 0.238 28 Q C -0.060 176.043 176.000 0.171 0.000 0.948 28 Q CA 0.178 56.068 55.803 0.145 0.000 0.895 28 Q CB 1.681 30.478 28.738 0.097 0.000 1.218 28 Q HN 0.170 nan 8.270 nan 0.000 0.470 29 S N 1.294 117.090 115.700 0.159 0.000 2.823 29 S HA 0.604 5.074 4.470 0.000 0.000 0.316 29 S C -2.432 172.123 174.600 -0.076 0.000 1.116 29 S CA -1.129 57.123 58.200 0.087 0.000 0.911 29 S CB 1.386 64.708 63.200 0.202 0.000 1.276 29 S HN 0.536 nan 8.310 nan 0.000 0.565 30 P HA -0.000 nan 4.420 nan 0.000 0.274 30 P C -0.643 176.430 177.300 -0.378 0.000 1.224 30 P CA 0.157 62.847 63.100 -0.682 0.000 0.803 30 P CB 0.115 31.167 31.700 -1.081 0.000 0.876 31 V N -3.577 116.097 119.914 -0.400 0.000 3.141 31 V HA 0.607 4.727 4.120 0.000 0.000 0.312 31 V C -0.608 175.347 176.094 -0.232 0.000 1.157 31 V CA -1.096 61.028 62.300 -0.293 0.000 1.041 31 V CB 1.595 33.168 31.823 -0.416 0.000 1.071 31 V HN 0.491 nan 8.190 nan 0.000 0.441 32 D N 0.652 120.930 120.400 -0.203 0.000 2.264 32 D HA 0.447 5.088 4.640 0.000 0.000 0.250 32 D C -0.375 175.780 176.300 -0.241 0.000 1.113 32 D CA -0.247 53.649 54.000 -0.173 0.000 0.871 32 D CB 0.960 41.679 40.800 -0.134 0.000 1.167 32 D HN 0.650 nan 8.370 nan 0.000 0.447 33 I N 3.772 124.175 120.570 -0.279 0.000 2.291 33 I HA 0.152 4.322 4.170 0.000 0.000 0.290 33 I C 0.272 176.166 176.117 -0.372 0.000 1.050 33 I CA -0.700 60.349 61.300 -0.418 0.000 1.245 33 I CB 0.857 38.439 38.000 -0.695 0.000 1.405 33 I HN 0.246 nan 8.210 nan 0.000 0.478 34 K N 4.707 124.936 120.400 -0.285 0.000 2.273 34 K HA 0.138 4.458 4.320 0.000 0.000 0.287 34 K C 1.347 177.822 176.600 -0.208 0.000 1.089 34 K CA -0.218 55.946 56.287 -0.205 0.000 0.909 34 K CB 0.790 33.207 32.500 -0.139 0.000 1.123 34 K HN 0.710 nan 8.250 nan 0.000 0.473 35 T N -0.464 113.974 114.554 -0.193 0.000 2.867 35 T HA -0.184 4.166 4.350 0.000 0.000 0.268 35 T C 1.773 176.446 174.700 -0.044 0.000 1.057 35 T CA 1.503 63.525 62.100 -0.130 0.000 1.136 35 T CB -0.300 68.549 68.868 -0.031 0.000 0.874 35 T HN 0.508 nan 8.240 nan 0.000 0.466 36 S N 1.218 116.891 115.700 -0.044 0.000 2.474 36 S HA -0.042 4.428 4.470 0.000 0.000 0.235 36 S C 1.629 176.212 174.600 -0.028 0.000 0.997 36 S CA 0.557 58.742 58.200 -0.025 0.000 0.949 36 S CB -0.303 62.883 63.200 -0.025 0.000 0.766 36 S HN 0.491 nan 8.310 nan 0.000 0.517 37 E N 1.822 121.994 120.200 -0.047 0.000 2.498 37 E HA 0.136 4.486 4.350 0.000 0.000 0.203 37 E C 0.641 177.223 176.600 -0.030 0.000 1.013 37 E CA 0.378 56.754 56.400 -0.040 0.000 0.927 37 E CB 0.370 30.036 29.700 -0.058 0.000 1.012 37 E HN 0.800 nan 8.360 nan 0.000 0.482 38 T N 0.108 114.648 114.554 -0.024 0.000 2.856 38 T HA 0.291 4.642 4.350 0.000 0.000 0.306 38 T C 0.380 175.112 174.700 0.053 0.000 1.062 38 T CA -0.416 61.697 62.100 0.022 0.000 1.083 38 T CB 1.371 70.296 68.868 0.096 0.000 0.984 38 T HN -0.291 nan 8.240 nan 0.000 0.542 39 K N 1.169 121.610 120.400 0.069 0.000 2.316 39 K HA 0.263 4.584 4.320 0.000 0.000 0.251 39 K C -0.815 175.841 176.600 0.092 0.000 0.934 39 K CA -0.780 55.549 56.287 0.070 0.000 0.802 39 K CB 1.690 34.215 32.500 0.042 0.000 1.171 39 K HN 0.908 nan 8.250 nan 0.000 0.426 40 H N 1.370 120.446 119.070 0.009 0.000 2.819 40 H HA 0.111 4.667 4.556 0.000 0.000 0.303 40 H C -0.926 174.410 175.328 0.014 0.000 1.058 40 H CA 0.132 56.178 56.048 -0.004 0.000 1.471 40 H CB 0.474 30.218 29.762 -0.031 0.000 1.480 40 H HN 0.392 nan 8.280 nan 0.000 0.517 41 D N 3.068 123.138 120.400 -0.550 0.000 2.303 41 D HA 0.058 4.698 4.640 0.000 0.000 0.236 41 D C 1.037 176.984 176.300 -0.589 0.000 1.068 41 D CA -0.321 53.442 54.000 -0.394 0.000 0.830 41 D CB 1.242 41.939 40.800 -0.172 0.000 1.109 41 D HN 0.697 nan 8.370 nan 0.000 0.496 42 T N 0.056 114.401 114.554 -0.347 0.000 3.055 42 T HA -0.110 4.240 4.350 0.000 0.000 0.265 42 T C 1.609 176.266 174.700 -0.072 0.000 1.111 42 T CA 1.040 63.051 62.100 -0.148 0.000 1.118 42 T CB -0.303 68.582 68.868 0.027 0.000 0.909 42 T HN 0.278 nan 8.240 nan 0.000 0.501 43 S N 1.184 116.836 115.700 -0.079 0.000 2.515 43 S HA 0.195 4.665 4.470 0.000 0.000 0.231 43 S C 0.780 175.364 174.600 -0.027 0.000 0.987 43 S CA -0.256 57.920 58.200 -0.039 0.000 0.936 43 S CB -0.906 62.276 63.200 -0.030 0.000 0.766 43 S HN 0.551 nan 8.310 nan 0.000 0.528 44 L N 2.317 123.519 121.223 -0.036 0.000 2.462 44 L HA 0.221 4.562 4.340 0.000 0.000 0.272 44 L C 0.586 177.501 176.870 0.075 0.000 1.166 44 L CA 0.003 54.864 54.840 0.034 0.000 0.880 44 L CB 0.369 42.459 42.059 0.051 0.000 1.142 44 L HN 0.147 nan 8.230 nan 0.000 0.473 45 K N 4.309 124.762 120.400 0.088 0.000 2.090 45 K HA 0.405 4.725 4.320 0.000 0.000 0.249 45 K C -2.249 174.449 176.600 0.164 0.000 0.995 45 K CA -1.747 54.590 56.287 0.083 0.000 0.914 45 K CB 0.549 33.077 32.500 0.047 0.000 1.057 45 K HN 0.305 nan 8.250 nan 0.000 0.462 46 P HA -0.034 nan 4.420 nan 0.000 0.267 46 P C -0.249 177.120 177.300 0.116 0.000 1.200 46 P CA 0.022 63.228 63.100 0.175 0.000 0.772 46 P CB 0.364 32.113 31.700 0.082 0.000 0.855 47 I N 1.653 122.274 120.570 0.086 0.000 2.588 47 I HA 0.069 4.239 4.170 0.000 0.000 0.283 47 I C 0.973 177.050 176.117 -0.067 0.000 1.119 47 I CA 0.659 61.899 61.300 -0.100 0.000 1.419 47 I CB 0.504 38.325 38.000 -0.299 0.000 1.394 47 I HN 0.386 nan 8.210 nan 0.000 0.562 48 S N 7.134 122.784 115.700 -0.084 0.000 2.594 48 S HA 0.659 5.130 4.470 0.000 0.000 0.296 48 S C -0.844 173.663 174.600 -0.156 0.000 1.124 48 S CA -0.610 57.529 58.200 -0.102 0.000 1.011 48 S CB 1.307 64.468 63.200 -0.066 0.000 1.016 48 S HN 0.407 nan 8.310 nan 0.000 0.485 49 V N 2.097 121.863 119.914 -0.246 0.000 2.495 49 V HA 0.883 5.003 4.120 0.000 0.000 0.298 49 V C -0.107 175.710 176.094 -0.462 0.000 1.031 49 V CA -0.536 61.497 62.300 -0.444 0.000 0.871 49 V CB 1.360 32.730 31.823 -0.756 0.000 0.988 49 V HN 0.821 nan 8.190 nan 0.000 0.432 50 S N 4.177 119.672 115.700 -0.342 0.000 2.539 50 S HA 0.632 5.102 4.470 0.000 0.000 0.235 50 S C -1.294 173.319 174.600 0.021 0.000 1.326 50 S CA -0.388 57.715 58.200 -0.161 0.000 1.183 50 S CB 0.013 63.176 63.200 -0.061 0.000 1.073 50 S HN 0.664 nan 8.310 nan 0.000 0.480 51 Y N 2.681 122.962 120.300 -0.032 0.000 2.323 51 Y HA 0.475 5.025 4.550 0.000 0.000 0.331 51 Y C 0.656 176.560 175.900 0.006 0.000 1.092 51 Y CA -1.854 56.227 58.100 -0.032 0.000 1.150 51 Y CB 0.665 39.079 38.460 -0.077 0.000 1.200 51 Y HN 0.508 nan 8.280 nan 0.000 0.472 52 N N 5.411 124.232 118.700 0.202 0.000 2.419 52 N HA 0.182 4.922 4.740 0.000 0.000 0.264 52 N C -1.989 173.642 175.510 0.202 0.000 1.031 52 N CA -2.153 50.990 53.050 0.155 0.000 0.951 52 N CB 1.636 40.199 38.487 0.127 0.000 1.101 52 N HN 0.281 nan 8.380 nan 0.000 0.488 53 P HA -0.027 nan 4.420 nan 0.000 0.234 53 P C 0.570 178.004 177.300 0.223 0.000 1.167 53 P CA 0.489 63.727 63.100 0.230 0.000 0.763 53 P CB 0.221 32.009 31.700 0.148 0.000 0.835 54 A N 0.375 123.298 122.820 0.171 0.000 2.206 54 A HA -0.026 4.294 4.320 0.000 0.000 0.211 54 A C 1.990 179.678 177.584 0.173 0.000 1.158 54 A CA 1.524 53.648 52.037 0.144 0.000 0.761 54 A CB -1.414 17.649 19.000 0.104 0.000 0.801 54 A HN 0.364 nan 8.150 nan 0.000 0.473 55 T N -2.584 112.122 114.554 0.255 0.000 3.100 55 T HA 0.465 4.816 4.350 0.000 0.000 0.253 55 T C 0.908 175.811 174.700 0.339 0.000 1.118 55 T CA 0.376 62.657 62.100 0.302 0.000 1.058 55 T CB -0.481 68.592 68.868 0.343 0.000 0.953 55 T HN 0.601 nan 8.240 nan 0.000 0.515 56 A N 1.221 124.195 122.820 0.257 0.000 2.565 56 A HA 0.373 4.693 4.320 0.000 0.000 0.237 56 A C 1.224 178.728 177.584 -0.135 0.000 1.053 56 A CA 0.107 51.999 52.037 -0.241 0.000 0.755 56 A CB 0.231 19.279 19.000 0.080 0.000 0.980 56 A HN 0.497 nan 8.150 nan 0.000 0.506 57 K N 0.454 120.711 120.400 -0.238 0.000 2.638 57 K HA 0.216 4.536 4.320 0.000 0.000 0.207 57 K C 0.125 176.708 176.600 -0.028 0.000 1.429 57 K CA 0.570 56.816 56.287 -0.070 0.000 0.957 57 K CB 0.465 32.950 32.500 -0.026 0.000 1.733 57 K HN 0.844 nan 8.250 nan 0.000 0.474 58 E N 0.710 120.867 120.200 -0.073 0.000 2.352 58 E HA 0.278 4.629 4.350 0.000 0.000 0.280 58 E C -1.817 174.723 176.600 -0.101 0.000 0.930 58 E CA -0.564 55.823 56.400 -0.023 0.000 0.765 58 E CB 2.018 31.708 29.700 -0.016 0.000 1.219 58 E HN 0.223 nan 8.360 nan 0.000 0.434 59 I N 4.583 125.113 120.570 -0.066 0.000 2.498 59 I HA 0.538 4.708 4.170 0.000 0.000 0.301 59 I C -1.092 174.999 176.117 -0.045 0.000 0.984 59 I CA -0.807 60.412 61.300 -0.136 0.000 1.204 59 I CB 0.866 38.753 38.000 -0.188 0.000 1.362 59 I HN 0.559 nan 8.210 nan 0.000 0.471 60 I N 6.312 126.874 120.570 -0.015 0.000 2.610 60 I HA 0.224 4.395 4.170 0.000 0.000 0.289 60 I C -0.876 175.260 176.117 0.032 0.000 1.163 60 I CA -0.670 60.628 61.300 -0.004 0.000 1.044 60 I CB 1.914 39.903 38.000 -0.019 0.000 1.251 60 I HN 0.492 nan 8.210 nan 0.000 0.424 61 N N 5.598 124.307 118.700 0.016 0.000 2.414 61 N HA 0.211 4.951 4.740 0.000 0.000 0.256 61 N C 0.143 175.631 175.510 -0.037 0.000 1.029 61 N CA -0.228 52.833 53.050 0.018 0.000 0.948 61 N CB 1.783 40.273 38.487 0.006 0.000 1.102 61 N HN 0.492 nan 8.380 nan 0.000 0.496 62 V N 1.665 121.519 119.914 -0.100 0.000 3.177 62 V HA 0.475 4.595 4.120 0.000 0.000 0.342 62 V C 1.270 177.236 176.094 -0.213 0.000 1.379 62 V CA 0.396 62.597 62.300 -0.165 0.000 1.191 62 V CB -0.307 31.379 31.823 -0.228 0.000 1.167 62 V HN 0.755 nan 8.190 nan 0.000 0.471 63 G N 2.154 110.870 108.800 -0.140 0.000 2.900 63 G HA2 -0.391 3.569 3.960 0.000 0.000 0.223 63 G HA3 -0.391 3.569 3.960 0.000 0.000 0.223 63 G C 1.080 175.937 174.900 -0.072 0.000 1.293 63 G CA 0.882 45.929 45.100 -0.088 0.000 0.792 63 G HN 0.984 nan 8.290 nan 0.000 0.527 64 H N 0.238 119.237 119.070 -0.118 0.000 2.562 64 H HA 0.618 5.174 4.556 0.000 0.000 0.267 64 H C 1.182 176.468 175.328 -0.069 0.000 0.959 64 H CA 1.639 57.644 56.048 -0.072 0.000 1.204 64 H CB 0.420 30.133 29.762 -0.080 0.000 1.430 64 H HN 0.701 nan 8.280 nan 0.000 0.545 65 S N -0.413 115.024 115.700 -0.438 0.000 2.930 65 S HA 0.505 4.975 4.470 0.000 0.000 0.306 65 S C -1.929 172.652 174.600 -0.032 0.000 1.238 65 S CA -0.480 57.584 58.200 -0.227 0.000 1.000 65 S CB 0.575 63.513 63.200 -0.437 0.000 1.342 65 S HN 0.320 nan 8.310 nan 0.000 0.575 66 F N 0.421 120.320 119.950 -0.084 0.000 2.626 66 F HA 0.911 5.438 4.527 0.000 0.000 0.311 66 F C -0.870 174.868 175.800 -0.103 0.000 1.088 66 F CA -0.872 57.077 58.000 -0.084 0.000 0.949 66 F CB 1.280 40.271 39.000 -0.016 0.000 1.322 66 F HN 0.542 nan 8.300 nan 0.000 0.461 67 R N 1.212 121.645 120.500 -0.111 0.000 2.771 67 R HA 0.774 5.114 4.340 0.000 0.000 0.274 67 R C -1.946 174.175 176.300 -0.298 0.000 0.987 67 R CA -1.284 54.657 56.100 -0.266 0.000 0.908 67 R CB 2.739 32.947 30.300 -0.154 0.000 1.213 67 R HN 0.630 nan 8.270 nan 0.000 0.468 68 V N 3.047 122.621 119.914 -0.567 0.000 2.378 68 V HA 0.315 4.435 4.120 0.000 0.000 0.288 68 V C -0.558 175.319 176.094 -0.362 0.000 1.016 68 V CA -0.941 60.954 62.300 -0.675 0.000 0.840 68 V CB 1.385 32.438 31.823 -1.284 0.000 0.994 68 V HN 0.647 nan 8.190 nan 0.000 0.431 69 N N 3.529 122.089 118.700 -0.234 0.000 2.509 69 N HA 0.625 5.365 4.740 0.000 0.000 0.287 69 N C -0.908 174.513 175.510 -0.148 0.000 1.121 69 N CA -0.157 52.876 53.050 -0.029 0.000 0.977 69 N CB 1.766 40.270 38.487 0.028 0.000 1.167 69 N HN 0.392 nan 8.380 nan 0.000 0.476 70 F N 0.002 120.000 119.950 0.081 0.000 2.598 70 F HA 0.317 4.844 4.527 0.000 0.000 0.327 70 F C 0.806 176.686 175.800 0.133 0.000 1.057 70 F CA -0.880 57.185 58.000 0.109 0.000 0.957 70 F CB 1.127 40.175 39.000 0.080 0.000 1.278 70 F HN 0.225 nan 8.300 nan 0.000 0.484 71 E N 1.248 121.620 120.200 0.285 0.000 2.290 71 E HA 0.113 4.463 4.350 0.000 0.000 0.277 71 E C -0.603 176.141 176.600 0.241 0.000 1.035 71 E CA 0.024 56.549 56.400 0.208 0.000 0.873 71 E CB 0.516 30.309 29.700 0.155 0.000 1.029 71 E HN 0.472 nan 8.360 nan 0.000 0.419 72 D N 2.692 123.242 120.400 0.250 0.000 2.623 72 D HA -0.065 4.576 4.640 0.000 0.000 0.252 72 D C 0.353 176.818 176.300 0.274 0.000 1.294 72 D CA -0.170 54.010 54.000 0.298 0.000 0.824 72 D CB -0.186 40.922 40.800 0.513 0.000 1.070 72 D HN 0.410 nan 8.370 nan 0.000 0.487 73 N N -0.007 118.804 118.700 0.185 0.000 2.446 73 N HA -0.073 4.667 4.740 0.000 0.000 0.179 73 N C -0.338 175.232 175.510 0.100 0.000 1.054 73 N CA 0.320 53.458 53.050 0.147 0.000 0.905 73 N CB 0.258 38.809 38.487 0.107 0.000 0.973 73 N HN 0.056 nan 8.380 nan 0.000 0.448 74 D N 0.465 120.910 120.400 0.074 0.000 2.340 74 D HA 0.263 4.903 4.640 0.000 0.000 0.243 74 D C -0.213 176.074 176.300 -0.021 0.000 0.988 74 D CA -0.542 53.477 54.000 0.030 0.000 0.959 74 D CB 1.026 41.854 40.800 0.046 0.000 1.226 74 D HN -0.062 nan 8.370 nan 0.000 0.509 75 N N 0.450 119.126 118.700 -0.040 0.000 2.376 75 N HA 0.089 4.830 4.740 0.000 0.000 0.249 75 N C 1.163 176.666 175.510 -0.012 0.000 1.140 75 N CA -0.070 52.943 53.050 -0.062 0.000 0.870 75 N CB 0.427 38.859 38.487 -0.092 0.000 1.124 75 N HN 0.189 nan 8.380 nan 0.000 0.505 76 R N 0.001 120.512 120.500 0.019 0.000 2.127 76 R HA 0.028 4.369 4.340 0.000 0.000 0.238 76 R C -0.090 176.251 176.300 0.068 0.000 1.134 76 R CA 0.896 57.023 56.100 0.045 0.000 0.975 76 R CB 0.120 30.461 30.300 0.068 0.000 0.865 76 R HN -0.009 nan 8.270 nan 0.000 0.447 77 S N 0.515 116.257 115.700 0.069 0.000 2.640 77 S HA 0.376 4.846 4.470 0.000 0.000 0.320 77 S C -0.513 174.161 174.600 0.123 0.000 1.097 77 S CA -0.846 57.430 58.200 0.127 0.000 1.092 77 S CB 1.817 65.047 63.200 0.050 0.000 0.988 77 S HN 0.124 nan 8.310 nan 0.000 0.470 78 V N 1.238 121.261 119.914 0.181 0.000 3.040 78 V HA 0.836 4.957 4.120 0.000 0.000 0.312 78 V C -0.964 175.233 176.094 0.171 0.000 1.115 78 V CA -1.226 61.146 62.300 0.120 0.000 0.998 78 V CB 1.729 33.557 31.823 0.009 0.000 1.042 78 V HN 0.608 nan 8.190 nan 0.000 0.433 79 L N 1.985 123.238 121.223 0.050 0.000 2.329 79 L HA 1.043 5.383 4.340 0.000 0.000 0.279 79 L C -0.133 176.677 176.870 -0.101 0.000 1.014 79 L CA 0.233 54.997 54.840 -0.128 0.000 0.814 79 L CB 0.835 42.552 42.059 -0.569 0.000 1.257 79 L HN 1.383 nan 8.230 nan 0.000 0.424 80 K N 2.342 122.711 120.400 -0.051 0.000 2.499 80 K HA 0.938 5.258 4.320 0.000 0.000 0.277 80 K C 0.217 176.852 176.600 0.059 0.000 1.025 80 K CA -0.236 56.072 56.287 0.036 0.000 0.900 80 K CB 0.490 32.998 32.500 0.013 0.000 1.494 80 K HN 1.967 nan 8.250 nan 0.000 0.442 81 G N -0.968 107.891 108.800 0.099 0.000 2.542 81 G HA2 0.386 4.346 3.960 0.000 0.000 0.235 81 G HA3 0.386 4.346 3.960 0.000 0.000 0.235 81 G C 1.452 176.356 174.900 0.007 0.000 1.286 81 G CA 1.402 46.533 45.100 0.052 0.000 0.904 81 G HN 2.721 nan 8.290 nan 0.000 0.577 82 G N -0.364 108.406 108.800 -0.051 0.000 2.634 82 G HA2 -0.094 3.866 3.960 0.000 0.000 0.309 82 G HA3 -0.094 3.866 3.960 0.000 0.000 0.309 82 G C -0.332 174.470 174.900 -0.163 0.000 1.265 82 G CA 1.894 46.910 45.100 -0.140 0.000 0.998 82 G HN 1.551 nan 8.290 nan 0.000 0.551 83 P HA 0.262 nan 4.420 nan 0.000 0.249 83 P C -0.039 177.033 177.300 -0.381 0.000 1.229 83 P CA 0.466 63.310 63.100 -0.427 0.000 0.788 83 P CB -0.011 31.354 31.700 -0.558 0.000 1.072 84 F N 0.878 120.816 119.950 -0.020 0.000 2.422 84 F HA 0.275 4.802 4.527 0.000 0.000 0.333 84 F C 1.807 177.633 175.800 0.043 0.000 1.095 84 F CA -0.760 57.257 58.000 0.027 0.000 1.038 84 F CB 1.190 40.213 39.000 0.039 0.000 1.156 84 F HN -0.218 nan 8.300 nan 0.000 0.483 85 S N -1.499 114.351 115.700 0.249 0.000 2.524 85 S HA 0.184 4.654 4.470 0.000 0.000 0.215 85 S C -0.105 174.563 174.600 0.113 0.000 0.986 85 S CA -0.235 58.048 58.200 0.140 0.000 0.911 85 S CB -0.160 63.089 63.200 0.081 0.000 0.805 85 S HN 0.481 nan 8.310 nan 0.000 0.501 86 D N 2.537 123.028 120.400 0.151 0.000 2.198 86 D HA 0.472 5.112 4.640 0.000 0.000 0.247 86 D C -0.264 176.026 176.300 -0.016 0.000 1.010 86 D CA -0.135 53.860 54.000 -0.009 0.000 0.880 86 D CB 2.026 42.749 40.800 -0.128 0.000 1.209 86 D HN 0.300 nan 8.370 nan 0.000 0.451 87 S N 1.463 117.104 115.700 -0.098 0.000 2.580 87 S HA 0.346 4.817 4.470 0.000 0.000 0.274 87 S C -0.785 173.674 174.600 -0.235 0.000 1.329 87 S CA -0.313 57.836 58.200 -0.084 0.000 1.036 87 S CB 0.345 63.501 63.200 -0.074 0.000 0.919 87 S HN 0.280 nan 8.310 nan 0.000 0.515 88 Y N 1.328 121.434 120.300 -0.324 0.000 2.409 88 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 88 Y C 0.643 176.403 175.900 -0.234 0.000 1.033 88 Y CA -0.897 56.998 58.100 -0.342 0.000 1.094 88 Y CB 1.511 39.692 38.460 -0.466 0.000 1.210 88 Y HN 0.747 nan 8.280 nan 0.000 0.456 89 R N 3.491 123.854 120.500 -0.229 0.000 2.346 89 R HA 0.434 4.775 4.340 0.000 0.000 0.311 89 R C -1.088 175.197 176.300 -0.026 0.000 0.983 89 R CA -0.986 54.976 56.100 -0.230 0.000 0.880 89 R CB 0.731 30.658 30.300 -0.622 0.000 1.100 89 R HN 0.750 nan 8.270 nan 0.000 0.453 90 L N 6.147 127.363 121.223 -0.011 0.000 2.540 90 L HA 0.035 4.375 4.340 0.000 0.000 0.276 90 L C -0.214 176.649 176.870 -0.011 0.000 1.212 90 L CA 0.950 55.624 54.840 -0.276 0.000 0.893 90 L CB 0.225 41.902 42.059 -0.637 0.000 1.138 90 L HN 0.842 nan 8.230 nan 0.000 0.491 91 F N 1.125 120.990 119.950 -0.143 0.000 2.856 91 F HA 0.468 4.995 4.527 0.000 0.000 0.338 91 F C -0.174 175.730 175.800 0.173 0.000 1.005 91 F CA -0.009 58.059 58.000 0.114 0.000 1.155 91 F CB -0.299 38.857 39.000 0.260 0.000 1.010 91 F HN 0.490 nan 8.300 nan 0.000 0.587 92 Q N 1.215 120.761 119.800 -0.423 0.000 2.702 92 Q HA 0.544 4.884 4.340 0.000 0.000 0.289 92 Q C -1.353 174.525 176.000 -0.204 0.000 0.923 92 Q CA -0.908 54.798 55.803 -0.161 0.000 0.787 92 Q CB 2.037 30.679 28.738 -0.160 0.000 1.476 92 Q HN 0.298 nan 8.270 nan 0.000 0.402 93 F N -1.441 118.432 119.950 -0.128 0.000 2.620 93 F HA 0.954 5.482 4.527 0.000 0.000 0.320 93 F C -0.595 175.047 175.800 -0.263 0.000 1.069 93 F CA -0.621 57.213 58.000 -0.276 0.000 0.953 93 F CB 2.046 40.894 39.000 -0.254 0.000 1.322 93 F HN 0.916 nan 8.300 nan 0.000 0.479 94 H N -1.004 117.887 119.070 -0.299 0.000 2.902 94 H HA 0.564 5.120 4.556 0.000 0.000 0.297 94 H C -2.357 172.563 175.328 -0.681 0.000 1.406 94 H CA -1.103 54.599 56.048 -0.576 0.000 1.134 94 H CB 1.528 31.023 29.762 -0.445 0.000 1.833 94 H HN 0.669 nan 8.280 nan 0.000 0.527 95 F N 0.001 119.829 119.950 -0.203 0.000 2.593 95 F HA 0.510 5.037 4.527 0.000 0.000 0.320 95 F C 0.222 175.899 175.800 -0.206 0.000 1.060 95 F CA -0.630 57.292 58.000 -0.130 0.000 0.940 95 F CB 1.993 40.864 39.000 -0.214 0.000 1.268 95 F HN 0.397 nan 8.300 nan 0.000 0.475 96 H N -0.184 118.966 119.070 0.134 0.000 2.690 96 H HA 0.405 4.961 4.556 0.000 0.000 0.368 96 H C -1.399 174.054 175.328 0.208 0.000 1.150 96 H CA -0.868 55.151 56.048 -0.048 0.000 1.174 96 H CB 2.470 32.188 29.762 -0.074 0.000 1.684 96 H HN 0.811 nan 8.280 nan 0.000 0.538 97 W N 0.860 122.275 121.300 0.192 0.000 3.003 97 W HA 0.701 5.361 4.660 0.000 0.000 0.362 97 W C -0.925 175.706 176.519 0.186 0.000 1.213 97 W CA -1.193 56.282 57.345 0.218 0.000 1.157 97 W CB 0.559 30.195 29.460 0.294 0.000 1.493 97 W HN 0.737 nan 8.180 nan 0.000 0.589 98 G N -0.454 108.624 108.800 0.464 0.000 3.015 98 G HA2 0.453 4.413 3.960 0.000 0.000 0.281 98 G HA3 0.453 4.413 3.960 0.000 0.000 0.281 98 G C -0.050 175.070 174.900 0.368 0.000 1.386 98 G CA -0.420 44.861 45.100 0.302 0.000 0.959 98 G HN 0.710 nan 8.290 nan 0.000 0.522 99 S N -1.079 114.772 115.700 0.250 0.000 2.414 99 S HA 0.073 4.543 4.470 0.000 0.000 0.227 99 S C 1.453 176.163 174.600 0.183 0.000 1.022 99 S CA 1.236 59.594 58.200 0.263 0.000 0.958 99 S CB -0.364 62.957 63.200 0.201 0.000 0.797 99 S HN 1.079 nan 8.310 nan 0.000 0.493 100 T N 0.602 115.236 114.554 0.134 0.000 2.948 100 T HA 0.353 4.703 4.350 0.000 0.000 0.285 100 T C 0.615 175.389 174.700 0.122 0.000 1.019 100 T CA -0.656 61.507 62.100 0.106 0.000 1.013 100 T CB 1.139 70.047 68.868 0.066 0.000 1.117 100 T HN 0.347 nan 8.240 nan 0.000 0.533 101 N N -0.331 118.426 118.700 0.094 0.000 2.461 101 N HA -0.029 4.711 4.740 0.000 0.000 0.188 101 N C 1.654 177.214 175.510 0.083 0.000 1.134 101 N CA 0.639 53.749 53.050 0.100 0.000 0.878 101 N CB -0.270 38.259 38.487 0.071 0.000 0.972 101 N HN 0.825 nan 8.380 nan 0.000 0.456 102 E N 0.547 120.784 120.200 0.061 0.000 2.097 102 E HA -0.187 4.163 4.350 0.000 0.000 0.196 102 E C 0.918 177.546 176.600 0.046 0.000 1.000 102 E CA 2.203 58.627 56.400 0.039 0.000 0.804 102 E CB -1.343 nan 29.700 nan 0.000 0.740 102 E HN 0.934 nan 8.360 nan 0.000 0.454 103 H N -2.536 116.578 119.070 0.073 0.000 2.941 103 H HA 0.635 5.191 4.556 0.000 0.000 0.291 103 H C 0.543 175.937 175.328 0.110 0.000 1.361 103 H CA 0.238 56.328 56.048 0.071 0.000 1.606 103 H CB 0.785 nan 29.762 nan 0.000 1.848 103 H HN 0.646 nan 8.280 nan 0.000 0.601 104 G N 0.364 109.262 108.800 0.164 0.000 3.443 104 G HA2 0.310 4.270 3.960 0.000 0.000 0.252 104 G HA3 0.310 4.270 3.960 0.000 0.000 0.252 104 G C 0.813 175.834 174.900 0.203 0.000 1.015 104 G CA 0.749 45.970 45.100 0.202 0.000 0.891 104 G HN 1.123 nan 8.290 nan 0.000 0.510 105 S N -0.241 115.580 115.700 0.200 0.000 2.634 105 S HA 0.415 4.885 4.470 0.000 0.000 0.261 105 S C 0.694 175.342 174.600 0.080 0.000 1.271 105 S CA -0.206 58.104 58.200 0.183 0.000 0.985 105 S CB 1.798 65.139 63.200 0.236 0.000 0.968 105 S HN 0.219 nan 8.310 nan 0.000 0.568 106 E N 0.295 120.510 120.200 0.024 0.000 2.075 106 E HA 0.077 4.427 4.350 0.000 0.000 0.193 106 E C -0.099 176.392 176.600 -0.181 0.000 0.950 106 E CA 0.217 56.544 56.400 -0.121 0.000 0.859 106 E CB -0.435 29.120 29.700 -0.240 0.000 0.846 106 E HN 0.745 nan 8.360 nan 0.000 0.467 107 H N 1.166 120.193 119.070 -0.071 0.000 2.836 107 H HA 0.084 4.640 4.556 0.000 0.000 0.368 107 H C 0.252 175.568 175.328 -0.020 0.000 1.164 107 H CA 0.767 56.758 56.048 -0.095 0.000 1.425 107 H CB 0.546 30.240 29.762 -0.114 0.000 1.414 107 H HN 0.105 nan 8.280 nan 0.000 0.614 108 T N -1.417 113.172 114.554 0.058 0.000 2.901 108 T HA 0.665 5.015 4.350 0.000 0.000 0.293 108 T C -0.889 173.823 174.700 0.019 0.000 1.084 108 T CA -1.009 61.138 62.100 0.078 0.000 1.008 108 T CB 1.280 70.166 68.868 0.030 0.000 1.170 108 T HN 0.298 nan 8.240 nan 0.000 0.509 109 V N 2.099 122.051 119.914 0.063 0.000 2.483 109 V HA 0.380 4.500 4.120 0.000 0.000 0.297 109 V C -0.563 175.517 176.094 -0.024 0.000 1.027 109 V CA -0.659 61.614 62.300 -0.046 0.000 0.855 109 V CB 1.225 33.050 31.823 0.003 0.000 0.995 109 V HN 1.133 nan 8.190 nan 0.000 0.424 110 D N 4.381 124.722 120.400 -0.098 0.000 2.701 110 D HA -0.216 4.424 4.640 0.000 0.000 0.235 110 D C 1.369 177.647 176.300 -0.037 0.000 1.155 110 D CA 1.814 55.775 54.000 -0.064 0.000 0.649 110 D CB -0.947 39.833 40.800 -0.034 0.000 1.050 110 D HN 1.405 nan 8.370 nan 0.000 0.425 111 G N -2.195 106.581 108.800 -0.039 0.000 2.320 111 G HA2 -0.375 3.585 3.960 0.000 0.000 0.242 111 G HA3 -0.375 3.585 3.960 0.000 0.000 0.242 111 G C 0.476 175.370 174.900 -0.010 0.000 1.033 111 G CA 0.213 45.296 45.100 -0.028 0.000 0.620 111 G HN 0.637 nan 8.290 nan 0.000 0.517 112 V N 1.850 121.770 119.914 0.010 0.000 2.470 112 V HA 0.455 4.575 4.120 0.000 0.000 0.276 112 V C 0.682 176.803 176.094 0.045 0.000 1.040 112 V CA 0.369 62.662 62.300 -0.012 0.000 1.008 112 V CB 1.302 33.103 31.823 -0.036 0.000 0.990 112 V HN 0.472 nan 8.190 nan 0.000 0.477 113 K N 4.666 125.066 120.400 -0.001 0.000 2.201 113 K HA 0.440 4.761 4.320 0.000 0.000 0.278 113 K C -0.930 175.674 176.600 0.006 0.000 1.027 113 K CA -0.235 56.097 56.287 0.075 0.000 0.909 113 K CB 0.646 33.169 32.500 0.039 0.000 1.062 113 K HN 0.492 nan 8.250 nan 0.000 0.465 114 Y N 0.665 121.011 120.300 0.078 0.000 2.593 114 Y HA 0.210 4.760 4.550 0.000 0.000 0.330 114 Y C 1.543 177.516 175.900 0.121 0.000 1.223 114 Y CA -0.266 57.894 58.100 0.101 0.000 1.350 114 Y CB 1.449 39.985 38.460 0.126 0.000 1.499 114 Y HN 0.676 nan 8.280 nan 0.000 0.554 115 S N -0.306 115.586 115.700 0.320 0.000 2.478 115 S HA 0.435 4.905 4.470 0.000 0.000 0.222 115 S C 0.091 174.880 174.600 0.315 0.000 1.008 115 S CA 0.661 59.010 58.200 0.249 0.000 0.928 115 S CB -0.041 63.281 63.200 0.203 0.000 0.781 115 S HN 0.645 nan 8.310 nan 0.000 0.518 116 A N 0.466 123.500 122.820 0.356 0.000 2.511 116 A HA 0.748 5.068 4.320 0.000 0.000 0.293 116 A C -1.584 176.211 177.584 0.353 0.000 1.098 116 A CA -0.700 51.586 52.037 0.414 0.000 0.643 116 A CB 1.128 20.445 19.000 0.529 0.000 1.302 116 A HN 0.137 nan 8.150 nan 0.000 0.446 117 E N -0.471 119.941 120.200 0.353 0.000 2.335 117 E HA 0.506 4.856 4.350 0.000 0.000 0.280 117 E C -2.101 174.611 176.600 0.188 0.000 0.918 117 E CA -0.651 55.889 56.400 0.233 0.000 0.765 117 E CB 1.910 31.694 29.700 0.140 0.000 1.218 117 E HN 0.869 nan 8.360 nan 0.000 0.425 118 L N 4.201 125.507 121.223 0.138 0.000 2.289 118 L HA 0.450 4.790 4.340 0.000 0.000 0.285 118 L C -1.448 175.391 176.870 -0.052 0.000 1.049 118 L CA -0.009 54.779 54.840 -0.087 0.000 0.804 118 L CB 0.901 42.944 42.059 -0.028 0.000 1.195 118 L HN 0.610 nan 8.230 nan 0.000 0.428 119 H N 3.802 122.735 119.070 -0.229 0.000 2.481 119 H HA 0.609 5.165 4.556 0.000 0.000 0.333 119 H C -1.013 174.136 175.328 -0.299 0.000 1.066 119 H CA -1.183 54.745 56.048 -0.199 0.000 1.209 119 H CB 1.875 31.491 29.762 -0.244 0.000 1.445 119 H HN 0.421 nan 8.280 nan 0.000 0.488 120 V N 3.013 122.906 119.914 -0.035 0.000 2.326 120 V HA 0.482 4.602 4.120 0.000 0.000 0.281 120 V C -0.062 175.871 176.094 -0.269 0.000 1.015 120 V CA -0.616 61.595 62.300 -0.149 0.000 0.823 120 V CB 0.920 32.718 31.823 -0.043 0.000 1.009 120 V HN 0.885 nan 8.190 nan 0.000 0.436 121 A N 4.321 126.815 122.820 -0.543 0.000 2.325 121 A HA 0.949 5.269 4.320 0.000 0.000 0.333 121 A C -0.845 176.310 177.584 -0.716 0.000 1.155 121 A CA -0.393 51.318 52.037 -0.543 0.000 0.814 121 A CB 0.795 19.385 19.000 -0.683 0.000 1.206 121 A HN 0.963 nan 8.150 nan 0.000 0.482 122 H N 0.355 119.462 119.070 0.062 0.000 3.038 122 H HA 0.588 5.144 4.556 0.000 0.000 0.362 122 H C -1.030 174.604 175.328 0.510 0.000 1.167 122 H CA -0.623 55.591 56.048 0.277 0.000 1.197 122 H CB 0.999 30.782 29.762 0.034 0.000 1.840 122 H HN 0.889 nan 8.280 nan 0.000 0.540 123 W N 1.162 122.706 121.300 0.407 0.000 2.781 123 W HA 0.461 5.121 4.660 0.000 0.000 0.345 123 W C -0.797 175.732 176.519 0.017 0.000 1.085 123 W CA -0.882 56.573 57.345 0.182 0.000 1.198 123 W CB 1.182 30.582 29.460 -0.101 0.000 1.423 123 W HN 0.486 nan 8.180 nan 0.000 0.532 124 N N 2.214 120.975 118.700 0.101 0.000 2.549 124 N HA -0.015 4.725 4.740 0.000 0.000 0.267 124 N C 0.758 176.204 175.510 -0.106 0.000 1.182 124 N CA 0.353 53.145 53.050 -0.430 0.000 1.019 124 N CB 0.435 38.782 38.487 -0.233 0.000 1.380 124 N HN 0.443 nan 8.380 nan 0.000 0.505 125 S N 1.160 116.547 115.700 -0.521 0.000 2.710 125 S HA 0.185 4.655 4.470 0.000 0.000 0.224 125 S C 1.334 175.794 174.600 -0.235 0.000 0.948 125 S CA -0.027 57.935 58.200 -0.396 0.000 0.949 125 S CB 0.339 63.038 63.200 -0.836 0.000 0.778 125 S HN 0.427 nan 8.310 nan 0.000 0.498 126 A N 1.726 124.388 122.820 -0.264 0.000 1.924 126 A HA 0.368 4.688 4.320 0.000 0.000 0.211 126 A C 2.132 179.589 177.584 -0.211 0.000 1.198 126 A CA 0.474 52.385 52.037 -0.210 0.000 0.657 126 A CB -0.201 18.667 19.000 -0.220 0.000 0.852 126 A HN 0.411 nan 8.150 nan 0.000 0.454 127 K N -1.607 118.617 120.400 -0.293 0.000 2.166 127 K HA 0.216 4.536 4.320 0.000 0.000 0.201 127 K C -0.525 175.640 176.600 -0.725 0.000 1.052 127 K CA 0.687 56.645 56.287 -0.548 0.000 0.969 127 K CB -0.042 32.005 32.500 -0.755 0.000 0.761 127 K HN 0.533 nan 8.250 nan 0.000 0.459 128 Y N -1.440 118.883 120.300 0.038 0.000 2.598 128 Y HA 0.216 4.766 4.550 0.000 0.000 0.340 128 Y C 0.966 176.975 175.900 0.182 0.000 1.038 128 Y CA -0.952 57.195 58.100 0.079 0.000 1.100 128 Y CB 1.983 40.487 38.460 0.073 0.000 1.281 128 Y HN -0.110 nan 8.280 nan 0.000 0.488 129 S N -1.543 114.318 115.700 0.268 0.000 2.559 129 S HA 0.370 4.840 4.470 0.000 0.000 0.226 129 S C -0.246 174.417 174.600 0.106 0.000 1.000 129 S CA 0.151 58.490 58.200 0.231 0.000 0.948 129 S CB -0.276 62.987 63.200 0.105 0.000 0.870 129 S HN 0.563 nan 8.310 nan 0.000 0.497 130 S N 0.231 115.799 115.700 -0.221 0.000 2.570 130 S HA 0.566 5.037 4.470 0.000 0.000 0.270 130 S C 0.213 173.951 174.600 -1.436 0.000 1.149 130 S CA -0.721 56.944 58.200 -0.892 0.000 0.837 130 S CB 1.069 63.988 63.200 -0.469 0.000 1.124 130 S HN 0.166 nan 8.310 nan 0.000 0.465 131 L N 1.896 121.891 121.223 -2.046 0.000 1.997 131 L HA -0.029 4.311 4.340 0.000 0.000 0.216 131 L C 2.579 178.982 176.870 -0.778 0.000 1.074 131 L CA 3.028 56.930 54.840 -1.564 0.000 0.763 131 L CB -1.419 39.824 42.059 -1.360 0.000 0.890 131 L HN 1.008 nan 8.230 nan 0.000 0.434 132 A N -1.030 121.450 122.820 -0.567 0.000 1.908 132 A HA -0.279 4.041 4.320 0.000 0.000 0.218 132 A C 2.338 179.734 177.584 -0.312 0.000 1.181 132 A CA 1.898 53.733 52.037 -0.336 0.000 0.627 132 A CB -0.807 18.054 19.000 -0.232 0.000 0.818 132 A HN 0.669 nan 8.150 nan 0.000 0.445 133 E N -0.373 119.629 120.200 -0.331 0.000 2.031 133 E HA -0.145 4.205 4.350 0.000 0.000 0.193 133 E C 2.185 178.513 176.600 -0.454 0.000 0.994 133 E CA 1.058 57.287 56.400 -0.284 0.000 0.800 133 E CB -0.232 29.382 29.700 -0.144 0.000 0.752 133 E HN 0.548 nan 8.360 nan 0.000 0.447 134 A N 0.863 123.383 122.820 -0.500 0.000 2.015 134 A HA -0.010 4.310 4.320 0.000 0.000 0.219 134 A C 2.261 179.581 177.584 -0.439 0.000 1.163 134 A CA 1.391 53.070 52.037 -0.596 0.000 0.646 134 A CB -0.448 18.457 19.000 -0.158 0.000 0.806 134 A HN 0.370 nan 8.150 nan 0.000 0.448 135 A N 0.181 122.791 122.820 -0.351 0.000 2.125 135 A HA 0.005 4.325 4.320 0.000 0.000 0.219 135 A C 2.093 179.486 177.584 -0.317 0.000 1.156 135 A CA 1.832 53.738 52.037 -0.218 0.000 0.671 135 A CB -0.532 18.400 19.000 -0.113 0.000 0.794 135 A HN 0.880 nan 8.150 nan 0.000 0.459 136 S N -1.200 114.169 115.700 -0.552 0.000 2.539 136 S HA 0.227 4.697 4.470 0.000 0.000 0.221 136 S C 0.294 174.618 174.600 -0.461 0.000 0.987 136 S CA -0.552 57.146 58.200 -0.837 0.000 0.929 136 S CB 0.258 62.796 63.200 -1.103 0.000 0.832 136 S HN 0.281 nan 8.310 nan 0.000 0.492 137 K N 1.775 121.951 120.400 -0.373 0.000 2.205 137 K HA 0.557 4.877 4.320 0.000 0.000 0.279 137 K C 1.237 177.773 176.600 -0.106 0.000 1.027 137 K CA 0.188 56.326 56.287 -0.248 0.000 0.932 137 K CB 1.108 33.357 32.500 -0.417 0.000 1.032 137 K HN 0.141 nan 8.250 nan 0.000 0.466 138 A N 2.620 125.423 122.820 -0.028 0.000 1.948 138 A HA -0.202 4.118 4.320 0.000 0.000 0.220 138 A C 1.027 178.651 177.584 0.065 0.000 1.177 138 A CA 2.121 54.172 52.037 0.022 0.000 0.636 138 A CB -0.371 18.655 19.000 0.043 0.000 0.815 138 A HN 0.790 nan 8.150 nan 0.000 0.449 139 D N -1.236 119.236 120.400 0.120 0.000 2.395 139 D HA 0.235 4.875 4.640 0.000 0.000 0.226 139 D C 1.201 177.666 176.300 0.274 0.000 1.146 139 D CA 0.604 54.732 54.000 0.214 0.000 0.830 139 D CB -0.624 40.332 40.800 0.259 0.000 0.958 139 D HN 0.262 nan 8.370 nan 0.000 0.501 140 G N 0.133 109.005 108.800 0.120 0.000 2.426 140 G HA2 0.164 4.124 3.960 0.000 0.000 0.214 140 G HA3 0.164 4.124 3.960 0.000 0.000 0.214 140 G C 0.647 175.698 174.900 0.252 0.000 1.156 140 G CA 0.062 45.211 45.100 0.082 0.000 0.802 140 G HN 0.258 nan 8.290 nan 0.000 0.534 141 L N 0.040 121.364 121.223 0.169 0.000 2.322 141 L HA 0.782 5.122 4.340 0.000 0.000 0.269 141 L C -0.421 176.408 176.870 -0.068 0.000 1.012 141 L CA -1.095 53.837 54.840 0.153 0.000 0.815 141 L CB 2.342 44.441 42.059 0.068 0.000 1.295 141 L HN 0.076 nan 8.230 nan 0.000 0.438 142 A N 1.660 124.384 122.820 -0.159 0.000 2.437 142 A HA 0.773 5.093 4.320 0.000 0.000 0.293 142 A C -1.347 176.103 177.584 -0.223 0.000 1.038 142 A CA -0.431 51.360 52.037 -0.409 0.000 0.708 142 A CB 1.717 20.076 19.000 -1.070 0.000 1.251 142 A HN 0.341 nan 8.150 nan 0.000 0.409 143 V N 3.647 123.337 119.914 -0.374 0.000 2.577 143 V HA 0.401 4.521 4.120 0.000 0.000 0.303 143 V C -0.344 175.671 176.094 -0.132 0.000 1.042 143 V CA -0.298 61.789 62.300 -0.354 0.000 0.872 143 V CB 1.676 32.971 31.823 -0.880 0.000 0.998 143 V HN 0.800 nan 8.190 nan 0.000 0.423 144 I N 3.913 124.516 120.570 0.056 0.000 2.371 144 I HA 0.544 4.715 4.170 0.000 0.000 0.290 144 I C 0.961 177.223 176.117 0.242 0.000 1.028 144 I CA 0.240 61.617 61.300 0.127 0.000 1.345 144 I CB 1.256 39.327 38.000 0.118 0.000 1.407 144 I HN 0.757 nan 8.210 nan 0.000 0.501 145 G N 5.446 114.431 108.800 0.308 0.000 2.416 145 G HA2 0.624 4.584 3.960 0.000 0.000 0.329 145 G HA3 0.624 4.584 3.960 0.000 0.000 0.329 145 G C -1.051 173.970 174.900 0.202 0.000 1.173 145 G CA -0.331 44.981 45.100 0.353 0.000 0.929 145 G HN 0.361 nan 8.290 nan 0.000 0.475 146 V N 3.143 123.165 119.914 0.181 0.000 2.447 146 V HA 0.304 4.424 4.120 0.000 0.000 0.292 146 V C 0.070 176.227 176.094 0.105 0.000 1.021 146 V CA -0.613 61.758 62.300 0.118 0.000 0.850 146 V CB 1.268 33.157 31.823 0.110 0.000 1.005 146 V HN 0.659 nan 8.190 nan 0.000 0.426 147 L N 5.248 126.476 121.223 0.010 0.000 2.426 147 L HA 0.449 4.789 4.340 0.000 0.000 0.271 147 L C 0.083 176.957 176.870 0.007 0.000 1.169 147 L CA 0.385 55.174 54.840 -0.085 0.000 0.836 147 L CB 0.559 42.300 42.059 -0.529 0.000 1.112 147 L HN 0.519 nan 8.230 nan 0.000 0.465 148 M N 4.113 123.812 119.600 0.164 0.000 2.181 148 M HA 0.354 4.834 4.480 0.000 0.000 0.323 148 M C -0.516 175.992 176.300 0.347 0.000 1.004 148 M CA -0.329 55.121 55.300 0.251 0.000 0.941 148 M CB 1.813 34.599 32.600 0.309 0.000 1.579 148 M HN 0.390 nan 8.290 nan 0.000 0.427 149 K N 3.258 123.854 120.400 0.326 0.000 2.265 149 K HA 0.412 4.732 4.320 0.000 0.000 0.267 149 K C -0.719 175.987 176.600 0.177 0.000 0.994 149 K CA -0.574 55.904 56.287 0.319 0.000 0.860 149 K CB 1.678 34.395 32.500 0.361 0.000 1.099 149 K HN 0.587 nan 8.250 nan 0.000 0.448 150 V N 4.557 124.552 119.914 0.135 0.000 2.625 150 V HA 0.167 4.287 4.120 0.000 0.000 0.305 150 V C 0.522 176.655 176.094 0.065 0.000 1.055 150 V CA 2.035 64.385 62.300 0.082 0.000 1.209 150 V CB -0.002 31.858 31.823 0.062 0.000 0.877 150 V HN 1.089 nan 8.190 nan 0.000 0.489 151 G N 5.814 114.644 108.800 0.050 0.000 2.637 151 G HA2 0.225 4.185 3.960 0.000 0.000 0.112 151 G HA3 0.225 4.185 3.960 0.000 0.000 0.112 151 G C -0.615 174.302 174.900 0.028 0.000 1.181 151 G CA -0.561 44.564 45.100 0.042 0.000 1.150 151 G HN 0.560 nan 8.290 nan 0.000 0.561 152 E N 0.931 121.149 120.200 0.030 0.000 2.418 152 E HA 0.469 4.819 4.350 0.000 0.000 0.261 152 E C 0.844 177.454 176.600 0.017 0.000 1.070 152 E CA 0.298 56.711 56.400 0.021 0.000 0.931 152 E CB 0.977 30.693 29.700 0.027 0.000 0.954 152 E HN 0.803 nan 8.360 nan 0.000 0.439 153 A N 3.178 126.000 122.820 0.004 0.000 2.561 153 A HA -0.065 4.255 4.320 0.000 0.000 0.234 153 A C 0.511 178.104 177.584 0.014 0.000 1.055 153 A CA 0.017 52.051 52.037 -0.005 0.000 0.756 153 A CB -0.079 18.914 19.000 -0.012 0.000 0.986 153 A HN 0.464 nan 8.150 nan 0.000 0.505 154 N N 2.877 121.587 118.700 0.017 0.000 2.501 154 N HA 0.331 5.072 4.740 0.000 0.000 0.245 154 N C -2.076 173.466 175.510 0.053 0.000 0.974 154 N CA -2.274 50.804 53.050 0.047 0.000 0.941 154 N CB 1.533 40.062 38.487 0.071 0.000 1.122 154 N HN 0.217 nan 8.380 nan 0.000 0.507 155 P HA -0.053 nan 4.420 nan 0.000 0.222 155 P C 0.873 178.235 177.300 0.104 0.000 1.153 155 P CA 0.855 63.993 63.100 0.064 0.000 0.798 155 P CB 0.524 32.256 31.700 0.054 0.000 0.796 156 K N 0.076 120.551 120.400 0.125 0.000 2.147 156 K HA -0.028 4.292 4.320 0.000 0.000 0.205 156 K C 2.041 178.797 176.600 0.260 0.000 1.049 156 K CA 0.913 57.312 56.287 0.186 0.000 0.936 156 K CB -0.891 31.707 32.500 0.162 0.000 0.722 156 K HN 0.309 nan 8.250 nan 0.000 0.446 157 L N 1.197 122.545 121.223 0.207 0.000 2.362 157 L HA -0.107 4.233 4.340 0.000 0.000 0.219 157 L C 2.706 179.671 176.870 0.158 0.000 1.134 157 L CA 0.635 55.599 54.840 0.206 0.000 0.807 157 L CB -0.395 41.712 42.059 0.079 0.000 0.927 157 L HN 0.270 nan 8.230 nan 0.000 0.447 158 Q N 1.157 121.033 119.800 0.126 0.000 2.096 158 Q HA -0.276 4.065 4.340 0.000 0.000 0.204 158 Q C 2.167 178.228 176.000 0.101 0.000 0.982 158 Q CA 1.850 57.702 55.803 0.081 0.000 0.850 158 Q CB 0.065 28.841 28.738 0.064 0.000 0.901 158 Q HN 0.424 nan 8.270 nan 0.000 0.422 159 K N -0.399 120.093 120.400 0.153 0.000 2.097 159 K HA -0.105 4.215 4.320 0.000 0.000 0.206 159 K C 2.029 178.745 176.600 0.193 0.000 1.049 159 K CA 1.130 57.489 56.287 0.120 0.000 0.933 159 K CB 0.071 32.626 32.500 0.092 0.000 0.717 159 K HN 0.041 nan 8.250 nan 0.000 0.442 160 V N 1.647 121.720 119.914 0.266 0.000 2.255 160 V HA -0.280 3.840 4.120 0.000 0.000 0.247 160 V C 2.286 178.454 176.094 0.124 0.000 1.051 160 V CA 1.806 64.283 62.300 0.295 0.000 1.018 160 V CB -0.458 31.628 31.823 0.438 0.000 0.641 160 V HN 0.318 nan 8.190 nan 0.000 0.445 161 L N -0.163 121.096 121.223 0.059 0.000 2.083 161 L HA -0.178 4.162 4.340 0.000 0.000 0.209 161 L C 2.368 179.197 176.870 -0.067 0.000 1.083 161 L CA 1.487 56.290 54.840 -0.062 0.000 0.752 161 L CB -0.821 41.170 42.059 -0.114 0.000 0.899 161 L HN 0.330 nan 8.230 nan 0.000 0.433 162 D N 0.410 120.800 120.400 -0.017 0.000 2.178 162 D HA -0.153 4.487 4.640 0.000 0.000 0.201 162 D C 2.206 178.498 176.300 -0.015 0.000 0.980 162 D CA 1.467 55.456 54.000 -0.018 0.000 0.842 162 D CB 0.001 40.801 40.800 0.000 0.000 0.948 162 D HN 0.330 nan 8.370 nan 0.000 0.472 163 A N 0.570 123.405 122.820 0.025 0.000 2.121 163 A HA -0.048 4.273 4.320 0.000 0.000 0.218 163 A C 2.285 179.835 177.584 -0.057 0.000 1.154 163 A CA 0.389 52.450 52.037 0.040 0.000 0.679 163 A CB -0.513 18.619 19.000 0.221 0.000 0.795 163 A HN 0.195 nan 8.150 nan 0.000 0.458 164 L N -0.220 120.919 121.223 -0.140 0.000 2.079 164 L HA -0.276 4.064 4.340 0.000 0.000 0.210 164 L C 2.880 179.667 176.870 -0.138 0.000 1.081 164 L CA 1.822 56.528 54.840 -0.222 0.000 0.752 164 L CB -0.744 41.144 42.059 -0.285 0.000 0.896 164 L HN 0.646 nan 8.230 nan 0.000 0.433 165 Q N 0.492 120.235 119.800 -0.095 0.000 2.234 165 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 165 Q C 1.921 177.889 176.000 -0.053 0.000 0.980 165 Q CA 1.773 57.535 55.803 -0.068 0.000 0.869 165 Q CB -0.802 27.904 28.738 -0.053 0.000 0.912 165 Q HN 0.361 nan 8.270 nan 0.000 0.436 166 A N 0.981 123.773 122.820 -0.047 0.000 2.206 166 A HA 0.233 4.554 4.320 0.000 0.000 0.211 166 A C 1.271 178.832 177.584 -0.037 0.000 1.158 166 A CA 0.636 52.653 52.037 -0.033 0.000 0.761 166 A CB -0.386 18.603 19.000 -0.018 0.000 0.801 166 A HN 0.606 nan 8.150 nan 0.000 0.473 167 I N -4.504 116.031 120.570 -0.058 0.000 2.944 167 I HA 0.468 4.638 4.170 0.000 0.000 0.334 167 I C 0.730 176.814 176.117 -0.055 0.000 1.420 167 I CA -0.491 60.778 61.300 -0.052 0.000 0.856 167 I CB 0.770 38.736 38.000 -0.056 0.000 2.091 167 I HN -0.115 nan 8.210 nan 0.000 0.571 168 K N 1.825 122.198 120.400 -0.046 0.000 2.148 168 K HA 0.059 4.379 4.320 0.000 0.000 0.204 168 K C 0.697 177.283 176.600 -0.023 0.000 1.050 168 K CA 1.809 58.071 56.287 -0.041 0.000 0.942 168 K CB -0.010 32.468 32.500 -0.036 0.000 0.724 168 K HN 0.715 nan 8.250 nan 0.000 0.446 169 T N -2.080 112.462 114.554 -0.019 0.000 2.924 169 T HA 0.323 4.673 4.350 0.000 0.000 0.291 169 T C -0.711 173.980 174.700 -0.015 0.000 1.045 169 T CA -1.125 60.967 62.100 -0.013 0.000 1.015 169 T CB 1.562 70.422 68.868 -0.013 0.000 1.103 169 T HN 0.068 nan 8.240 nan 0.000 0.496 170 K N 0.294 120.684 120.400 -0.016 0.000 2.530 170 K HA 0.281 4.601 4.320 0.000 0.000 0.280 170 K C 1.487 178.073 176.600 -0.024 0.000 1.004 170 K CA 1.521 57.793 56.287 -0.025 0.000 1.071 170 K CB -0.689 31.792 32.500 -0.032 0.000 0.876 170 K HN 1.119 nan 8.250 nan 0.000 0.487 171 G N 3.156 111.940 108.800 -0.026 0.000 2.253 171 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 171 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 171 G C -0.141 174.749 174.900 -0.016 0.000 0.998 171 G CA 0.062 45.150 45.100 -0.021 0.000 0.621 171 G HN 0.586 nan 8.290 nan 0.000 0.524 172 K N 1.272 121.663 120.400 -0.016 0.000 2.355 172 K HA 0.444 4.764 4.320 0.000 0.000 0.270 172 K C 0.819 177.411 176.600 -0.013 0.000 1.003 172 K CA 0.304 56.582 56.287 -0.015 0.000 0.957 172 K CB 0.715 33.204 32.500 -0.018 0.000 0.939 172 K HN 0.803 nan 8.250 nan 0.000 0.482 173 R N -0.652 119.842 120.500 -0.010 0.000 2.739 173 R HA 0.787 5.127 4.340 0.000 0.000 0.271 173 R C -1.642 174.658 176.300 -0.000 0.000 1.010 173 R CA -1.124 54.972 56.100 -0.007 0.000 0.897 173 R CB 1.707 32.003 30.300 -0.006 0.000 1.236 173 R HN 0.527 nan 8.270 nan 0.000 0.466 174 A N 1.441 124.267 122.820 0.010 0.000 2.574 174 A HA 0.651 4.971 4.320 0.000 0.000 0.297 174 A C -2.882 174.729 177.584 0.045 0.000 1.062 174 A CA -1.814 50.236 52.037 0.022 0.000 0.686 174 A CB 1.859 20.872 19.000 0.022 0.000 1.285 174 A HN 0.536 nan 8.150 nan 0.000 0.403 175 P HA 0.256 nan 4.420 nan 0.000 0.264 175 P C -1.041 176.319 177.300 0.100 0.000 1.183 175 P CA 0.736 63.864 63.100 0.046 0.000 0.763 175 P CB -0.005 31.706 31.700 0.017 0.000 0.807 176 F N 3.606 123.508 119.950 -0.079 0.000 2.716 176 F HA 0.401 4.928 4.527 0.000 0.000 0.354 176 F C -0.469 175.281 175.800 -0.084 0.000 1.168 176 F CA -0.067 57.876 58.000 -0.095 0.000 1.045 176 F CB 0.890 39.803 39.000 -0.144 0.000 1.311 176 F HN 0.269 nan 8.300 nan 0.000 0.477 177 T N 1.147 115.592 114.554 -0.182 0.000 2.926 177 T HA 0.360 4.710 4.350 0.000 0.000 0.289 177 T C 0.001 174.684 174.700 -0.030 0.000 1.054 177 T CA -1.022 61.050 62.100 -0.047 0.000 1.015 177 T CB 1.625 70.482 68.868 -0.019 0.000 1.167 177 T HN 0.747 nan 8.240 nan 0.000 0.526 178 N N 0.167 118.916 118.700 0.081 0.000 2.648 178 N HA -0.188 4.552 4.740 0.000 0.000 0.265 178 N C -1.524 174.131 175.510 0.242 0.000 1.100 178 N CA 0.032 53.155 53.050 0.123 0.000 0.715 178 N CB -0.848 37.674 38.487 0.059 0.000 0.881 178 N HN 0.658 nan 8.380 nan 0.000 0.548 179 F N 1.726 121.774 119.950 0.163 0.000 2.605 179 F HA 0.281 4.808 4.527 0.000 0.000 0.320 179 F C -1.296 174.741 175.800 0.395 0.000 1.159 179 F CA -0.972 57.187 58.000 0.265 0.000 0.999 179 F CB 1.307 40.529 39.000 0.370 0.000 1.258 179 F HN 0.049 nan 8.300 nan 0.000 0.464 180 D N 8.096 128.324 120.400 -0.286 0.000 2.454 180 D HA 0.393 5.033 4.640 0.000 0.000 0.225 180 D C -1.998 174.061 176.300 -0.403 0.000 1.081 180 D CA -2.498 51.419 54.000 -0.139 0.000 0.864 180 D CB 1.944 42.699 40.800 -0.075 0.000 1.040 180 D HN 0.233 nan 8.370 nan 0.000 0.517 181 P HA -0.079 nan 4.420 nan 0.000 0.233 181 P C 1.164 178.462 177.300 -0.003 0.000 1.167 181 P CA 0.388 63.422 63.100 -0.110 0.000 0.770 181 P CB 0.087 31.739 31.700 -0.081 0.000 0.837 182 S N -0.036 115.774 115.700 0.184 0.000 2.465 182 S HA -0.146 4.325 4.470 0.000 0.000 0.241 182 S C 1.793 176.352 174.600 -0.068 0.000 1.000 182 S CA 1.820 60.014 58.200 -0.010 0.000 0.964 182 S CB -1.997 61.065 63.200 -0.229 0.000 0.763 182 S HN 0.340 nan 8.310 nan 0.000 0.512 183 T N 0.421 114.908 114.554 -0.112 0.000 3.007 183 T HA 0.156 4.506 4.350 0.000 0.000 0.270 183 T C 1.622 176.311 174.700 -0.018 0.000 1.107 183 T CA 0.750 62.799 62.100 -0.085 0.000 1.118 183 T CB -0.669 68.114 68.868 -0.143 0.000 0.889 183 T HN 0.447 nan 8.240 nan 0.000 0.506 184 L N -0.017 121.201 121.223 -0.008 0.000 2.313 184 L HA 0.278 4.618 4.340 0.000 0.000 0.214 184 L C 1.033 177.932 176.870 0.048 0.000 1.119 184 L CA 0.169 55.041 54.840 0.055 0.000 0.809 184 L CB -0.503 41.566 42.059 0.017 0.000 0.933 184 L HN 0.263 nan 8.230 nan 0.000 0.449 185 L N 0.738 121.972 121.223 0.017 0.000 2.464 185 L HA 0.163 4.503 4.340 0.000 0.000 0.264 185 L C -1.682 175.203 176.870 0.026 0.000 1.199 185 L CA -1.809 53.045 54.840 0.023 0.000 0.818 185 L CB -0.384 41.674 42.059 -0.001 0.000 1.102 185 L HN -0.105 nan 8.230 nan 0.000 0.473 186 P HA 0.023 nan 4.420 nan 0.000 0.271 186 P C 0.313 177.618 177.300 0.009 0.000 1.233 186 P CA -0.357 62.758 63.100 0.025 0.000 0.789 186 P CB 0.703 32.417 31.700 0.024 0.000 0.951 187 S N -0.396 115.309 115.700 0.008 0.000 2.402 187 S HA -0.050 4.420 4.470 0.000 0.000 0.229 187 S C 1.139 175.735 174.600 -0.006 0.000 1.021 187 S CA 0.497 58.697 58.200 -0.001 0.000 0.974 187 S CB -0.584 62.617 63.200 0.003 0.000 0.800 187 S HN 0.583 nan 8.310 nan 0.000 0.484 188 S N 0.444 116.141 115.700 -0.005 0.000 2.541 188 S HA 0.555 5.025 4.470 0.000 0.000 0.283 188 S C -0.001 174.597 174.600 -0.004 0.000 1.196 188 S CA -0.903 57.292 58.200 -0.008 0.000 1.062 188 S CB 0.630 63.819 63.200 -0.018 0.000 1.009 188 S HN 0.436 nan 8.310 nan 0.000 0.502 189 L N 3.528 124.759 121.223 0.013 0.000 3.034 189 L HA 0.331 4.671 4.340 0.000 0.000 0.245 189 L C -0.242 176.698 176.870 0.116 0.000 1.295 189 L CA -0.529 54.341 54.840 0.050 0.000 1.068 189 L CB -0.218 41.865 42.059 0.040 0.000 1.426 189 L HN 0.548 nan 8.230 nan 0.000 0.531 190 D N 2.115 122.516 120.400 0.002 0.000 2.472 190 D HA 0.201 4.841 4.640 0.000 0.000 0.237 190 D C -0.217 176.006 176.300 -0.129 0.000 1.141 190 D CA 0.892 54.823 54.000 -0.115 0.000 0.875 190 D CB 0.766 41.420 40.800 -0.243 0.000 1.192 190 D HN 0.108 nan 8.370 nan 0.000 0.450 191 F N -1.291 118.477 119.950 -0.304 0.000 2.645 191 F HA 0.574 5.102 4.527 0.000 0.000 0.310 191 F C -1.263 174.333 175.800 -0.340 0.000 1.102 191 F CA -1.470 56.353 58.000 -0.296 0.000 0.952 191 F CB 1.003 39.939 39.000 -0.107 0.000 1.326 191 F HN 0.127 nan 8.300 nan 0.000 0.456 192 W N 1.103 122.524 121.300 0.202 0.000 2.449 192 W HA 0.594 5.254 4.660 0.000 0.000 0.331 192 W C -0.312 176.420 176.519 0.355 0.000 1.119 192 W CA -0.658 56.790 57.345 0.172 0.000 1.240 192 W CB 1.970 31.495 29.460 0.108 0.000 1.251 192 W HN 0.709 nan 8.180 nan 0.000 0.576 193 T N 2.824 117.685 114.554 0.513 0.000 2.900 193 T HA 0.659 5.009 4.350 0.000 0.000 0.295 193 T C -1.604 173.330 174.700 0.390 0.000 1.044 193 T CA -0.255 62.085 62.100 0.400 0.000 0.995 193 T CB 1.245 70.273 68.868 0.268 0.000 1.072 193 T HN 0.285 nan 8.240 nan 0.000 0.473 194 Y N 2.074 122.495 120.300 0.201 0.000 2.581 194 Y HA 0.763 5.313 4.550 0.000 0.000 0.337 194 Y C -3.179 172.844 175.900 0.205 0.000 1.108 194 Y CA -2.881 55.318 58.100 0.165 0.000 1.033 194 Y CB 0.604 39.146 38.460 0.136 0.000 1.318 194 Y HN 0.374 nan 8.280 nan 0.000 0.459 195 P HA 0.436 nan 4.420 nan 0.000 0.276 195 P C -0.339 177.009 177.300 0.081 0.000 1.253 195 P CA 0.611 63.737 63.100 0.043 0.000 0.766 195 P CB 1.523 33.294 31.700 0.118 0.000 0.845 196 G N 1.926 110.756 108.800 0.050 0.000 2.871 196 G HA2 0.607 4.567 3.960 0.000 0.000 0.282 196 G HA3 0.607 4.567 3.960 0.000 0.000 0.282 196 G C -1.043 174.000 174.900 0.239 0.000 1.212 196 G CA -0.347 44.906 45.100 0.254 0.000 0.812 196 G HN 0.620 nan 8.290 nan 0.000 0.547 197 S N -1.310 114.610 115.700 0.367 0.000 2.704 197 S HA 0.725 5.195 4.470 0.000 0.000 0.296 197 S C -0.253 174.515 174.600 0.279 0.000 1.138 197 S CA -0.732 57.611 58.200 0.239 0.000 0.875 197 S CB 1.154 64.464 63.200 0.183 0.000 1.151 197 S HN 0.667 nan 8.310 nan 0.000 0.500 198 L N 1.627 122.919 121.223 0.116 0.000 2.506 198 L HA 0.152 4.492 4.340 0.000 0.000 0.281 198 L C 1.759 178.664 176.870 0.059 0.000 1.228 198 L CA 0.250 55.117 54.840 0.046 0.000 0.850 198 L CB 0.278 42.266 42.059 -0.118 0.000 1.110 198 L HN 1.081 nan 8.230 nan 0.000 0.496 199 T N -2.884 111.719 114.554 0.081 0.000 3.086 199 T HA 0.127 4.477 4.350 0.000 0.000 0.250 199 T C 0.102 174.869 174.700 0.112 0.000 1.074 199 T CA -0.057 62.122 62.100 0.132 0.000 0.988 199 T CB -0.351 68.618 68.868 0.169 0.000 0.988 199 T HN 0.795 nan 8.240 nan 0.000 0.530 200 H N -2.235 116.726 119.070 -0.182 0.000 2.941 200 H HA 0.738 5.294 4.556 0.000 0.000 0.344 200 H C -3.431 171.134 175.328 -1.273 0.000 1.235 200 H CA -2.959 52.534 56.048 -0.926 0.000 1.149 200 H CB -0.106 29.043 29.762 -1.022 0.000 1.885 200 H HN -0.239 nan 8.280 nan 0.000 0.558 201 P HA -0.097 nan 4.420 nan 0.000 0.271 201 P C -1.527 175.165 177.300 -1.013 0.000 1.197 201 P CA -0.069 61.946 63.100 -1.809 0.000 0.777 201 P CB 0.102 30.070 31.700 -2.886 0.000 0.827 202 P HA -0.213 nan 4.420 nan 0.000 0.221 202 P C 0.474 177.335 177.300 -0.731 0.000 1.142 202 P CA 1.452 63.992 63.100 -0.934 0.000 0.804 202 P CB -0.507 30.507 31.700 -1.144 0.000 0.756 203 L N -6.569 114.317 121.223 -0.561 0.000 4.496 203 L HA -0.239 4.101 4.340 0.000 0.000 0.419 203 L C 0.039 176.867 176.870 -0.069 0.000 1.139 203 L CA -0.077 54.601 54.840 -0.270 0.000 0.975 203 L CB -2.767 39.174 42.059 -0.198 0.000 2.099 203 L HN 0.007 nan 8.230 nan 0.000 0.818 204 Y N 1.521 121.763 120.300 -0.097 0.000 2.811 204 Y HA -0.034 4.516 4.550 0.000 0.000 0.334 204 Y C 1.570 177.456 175.900 -0.024 0.000 1.247 204 Y CA 0.048 58.114 58.100 -0.056 0.000 1.526 204 Y CB 0.127 38.542 38.460 -0.075 0.000 1.284 204 Y HN 0.131 nan 8.280 nan 0.000 0.586 205 E N 1.542 121.843 120.200 0.169 0.000 2.122 205 E HA 0.108 4.458 4.350 0.000 0.000 0.288 205 E C 0.212 176.848 176.600 0.061 0.000 1.260 205 E CA 0.094 56.559 56.400 0.109 0.000 1.344 205 E CB -0.055 29.705 29.700 0.100 0.000 1.337 205 E HN 0.601 nan 8.360 nan 0.000 0.484 206 S N -1.149 114.576 115.700 0.041 0.000 2.847 206 S HA 0.138 4.608 4.470 0.000 0.000 0.254 206 S C 0.288 174.864 174.600 -0.039 0.000 1.039 206 S CA -0.458 57.736 58.200 -0.011 0.000 1.113 206 S CB 0.517 63.689 63.200 -0.046 0.000 1.092 206 S HN 0.030 nan 8.310 nan 0.000 0.620 207 V N 2.778 122.638 119.914 -0.090 0.000 2.394 207 V HA 0.447 4.567 4.120 0.000 0.000 0.282 207 V C -0.001 175.923 176.094 -0.283 0.000 1.031 207 V CA -0.372 61.761 62.300 -0.279 0.000 0.881 207 V CB 1.267 32.716 31.823 -0.623 0.000 0.982 207 V HN 0.371 nan 8.190 nan 0.000 0.451 208 T N 4.860 119.272 114.554 -0.236 0.000 2.723 208 T HA 0.260 4.610 4.350 0.000 0.000 0.297 208 T C -0.407 174.122 174.700 -0.285 0.000 0.925 208 T CA -0.032 61.966 62.100 -0.170 0.000 1.030 208 T CB 0.009 68.897 68.868 0.033 0.000 0.905 208 T HN 0.572 nan 8.240 nan 0.000 0.502 209 W N 3.575 124.700 121.300 -0.291 0.000 2.272 209 W HA 0.440 5.101 4.660 0.000 0.000 0.318 209 W C -0.024 176.413 176.519 -0.136 0.000 1.255 209 W CA -0.967 56.222 57.345 -0.261 0.000 1.200 209 W CB 0.586 29.785 29.460 -0.435 0.000 1.170 209 W HN 0.335 nan 8.180 nan 0.000 0.549 210 I N 6.421 127.089 120.570 0.163 0.000 2.371 210 I HA 0.188 4.358 4.170 0.000 0.000 0.282 210 I C -0.507 175.732 176.117 0.204 0.000 1.031 210 I CA -1.123 60.231 61.300 0.089 0.000 1.180 210 I CB 0.218 38.129 38.000 -0.148 0.000 1.336 210 I HN 0.178 nan 8.210 nan 0.000 0.467 211 I N 5.281 126.035 120.570 0.306 0.000 2.307 211 I HA 0.210 4.381 4.170 0.000 0.000 0.289 211 I C 0.505 176.782 176.117 0.267 0.000 1.021 211 I CA -0.472 60.990 61.300 0.269 0.000 1.224 211 I CB 0.966 39.142 38.000 0.293 0.000 1.376 211 I HN 0.427 nan 8.210 nan 0.000 0.470 212 C N 6.856 126.248 119.300 0.155 0.000 2.634 212 C HA 0.028 4.489 4.460 0.000 0.000 0.418 212 C C 2.064 177.023 174.990 -0.051 0.000 1.373 212 C CA -0.370 58.678 59.018 0.051 0.000 1.756 212 C CB -0.249 27.518 27.740 0.046 0.000 2.589 212 C HN 0.760 nan 8.230 nan 0.000 0.602 213 K N 1.443 121.637 120.400 -0.343 0.000 2.148 213 K HA -0.050 4.270 4.320 0.000 0.000 0.204 213 K C 0.579 177.091 176.600 -0.147 0.000 1.050 213 K CA 0.876 56.828 56.287 -0.558 0.000 0.942 213 K CB 0.118 32.095 32.500 -0.871 0.000 0.724 213 K HN 0.692 nan 8.250 nan 0.000 0.446 214 E N 1.779 121.928 120.200 -0.085 0.000 2.301 214 E HA 0.085 4.435 4.350 0.000 0.000 0.275 214 E C -0.060 176.542 176.600 0.005 0.000 1.030 214 E CA -0.174 56.215 56.400 -0.017 0.000 0.852 214 E CB 1.580 31.273 29.700 -0.011 0.000 1.060 214 E HN 0.119 nan 8.360 nan 0.000 0.401 215 S N 2.074 117.787 115.700 0.021 0.000 2.669 215 S HA 0.654 5.124 4.470 0.000 0.000 0.270 215 S C 0.636 175.278 174.600 0.069 0.000 1.225 215 S CA -0.830 57.382 58.200 0.020 0.000 0.991 215 S CB 0.579 63.804 63.200 0.041 0.000 0.987 215 S HN 0.509 nan 8.310 nan 0.000 0.552 216 I N -1.386 119.243 120.570 0.098 0.000 3.023 216 I HA 0.729 4.899 4.170 0.000 0.000 0.312 216 I C -0.039 176.159 176.117 0.135 0.000 1.056 216 I CA -1.133 60.235 61.300 0.114 0.000 1.033 216 I CB 2.067 40.144 38.000 0.128 0.000 1.233 216 I HN 0.772 nan 8.210 nan 0.000 0.462 217 S N 2.060 117.831 115.700 0.118 0.000 2.693 217 S HA 0.812 5.282 4.470 0.000 0.000 0.276 217 S C -0.449 174.216 174.600 0.108 0.000 1.192 217 S CA -0.580 57.688 58.200 0.113 0.000 0.994 217 S CB 1.977 65.226 63.200 0.082 0.000 1.012 217 S HN 0.896 nan 8.310 nan 0.000 0.550 218 V N 0.459 120.424 119.914 0.085 0.000 3.147 218 V HA 0.683 4.803 4.120 0.000 0.000 0.299 218 V C -0.538 175.559 176.094 0.004 0.000 1.302 218 V CA -0.210 62.111 62.300 0.035 0.000 1.015 218 V CB 2.126 33.980 31.823 0.050 0.000 1.086 218 V HN 1.423 nan 8.190 nan 0.000 0.437 219 S N 2.312 117.984 115.700 -0.048 0.000 2.713 219 S HA 0.428 4.898 4.470 0.000 0.000 0.283 219 S C 1.311 175.873 174.600 -0.063 0.000 1.161 219 S CA 0.122 58.297 58.200 -0.042 0.000 0.999 219 S CB 1.441 64.612 63.200 -0.048 0.000 1.039 219 S HN 1.722 nan 8.310 nan 0.000 0.548 220 S N 0.187 115.862 115.700 -0.042 0.000 2.419 220 S HA -0.129 4.341 4.470 0.000 0.000 0.233 220 S C 1.168 175.717 174.600 -0.086 0.000 1.016 220 S CA 1.149 59.320 58.200 -0.048 0.000 0.974 220 S CB -0.698 62.489 63.200 -0.021 0.000 0.786 220 S HN 0.754 nan 8.310 nan 0.000 0.492 221 E N 1.591 121.733 120.200 -0.097 0.000 2.112 221 E HA 0.030 4.380 4.350 0.000 0.000 0.190 221 E C 2.340 178.823 176.600 -0.194 0.000 0.979 221 E CA 0.903 57.232 56.400 -0.119 0.000 0.814 221 E CB -0.359 29.286 29.700 -0.092 0.000 0.762 221 E HN 0.656 nan 8.360 nan 0.000 0.460 222 Q N 0.182 119.847 119.800 -0.224 0.000 2.050 222 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 222 Q C 2.223 177.868 176.000 -0.592 0.000 0.980 222 Q CA 1.107 56.687 55.803 -0.372 0.000 0.840 222 Q CB -0.218 28.332 28.738 -0.314 0.000 0.898 222 Q HN 0.280 nan 8.270 nan 0.000 0.424 223 L N 0.281 121.237 121.223 -0.446 0.000 2.042 223 L HA -0.236 4.104 4.340 0.000 0.000 0.210 223 L C 2.509 179.163 176.870 -0.360 0.000 1.076 223 L CA 1.109 55.696 54.840 -0.421 0.000 0.749 223 L CB -0.646 41.341 42.059 -0.119 0.000 0.893 223 L HN 0.226 nan 8.230 nan 0.000 0.432 224 A N -0.566 122.110 122.820 -0.240 0.000 1.972 224 A HA -0.244 4.076 4.320 0.000 0.000 0.219 224 A C 2.228 179.679 177.584 -0.222 0.000 1.169 224 A CA 1.544 53.477 52.037 -0.175 0.000 0.635 224 A CB -0.406 18.528 19.000 -0.111 0.000 0.810 224 A HN 0.540 nan 8.150 nan 0.000 0.446 225 Q N -1.457 118.158 119.800 -0.307 0.000 2.119 225 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 225 Q C 1.719 177.541 176.000 -0.297 0.000 0.972 225 Q CA 1.237 56.867 55.803 -0.287 0.000 0.847 225 Q CB -0.294 28.261 28.738 -0.305 0.000 0.903 225 Q HN 0.680 nan 8.270 nan 0.000 0.433 226 F N 1.031 120.658 119.950 -0.538 0.000 2.134 226 F HA -0.117 4.410 4.527 0.000 0.000 0.299 226 F C 2.152 177.522 175.800 -0.717 0.000 1.097 226 F CA 1.120 58.572 58.000 -0.913 0.000 1.264 226 F CB -0.482 37.439 39.000 -1.799 0.000 1.001 226 F HN -0.009 nan 8.300 nan 0.000 0.479 227 R N -0.677 119.623 120.500 -0.333 0.000 2.235 227 R HA -0.020 4.320 4.340 0.000 0.000 0.213 227 R C 1.944 178.256 176.300 0.020 0.000 1.059 227 R CA 0.930 57.014 56.100 -0.025 0.000 0.997 227 R CB -0.440 29.880 30.300 0.033 0.000 0.884 227 R HN 0.104 nan 8.270 nan 0.000 0.462 228 S N 0.654 116.326 115.700 -0.046 0.000 2.562 228 S HA 0.119 4.589 4.470 0.000 0.000 0.221 228 S C 0.733 175.324 174.600 -0.014 0.000 0.975 228 S CA 0.001 58.183 58.200 -0.029 0.000 0.918 228 S CB 0.079 63.239 63.200 -0.067 0.000 0.772 228 S HN 0.160 nan 8.310 nan 0.000 0.531 229 L N 1.797 123.023 121.223 0.004 0.000 2.483 229 L HA 0.160 4.500 4.340 0.000 0.000 0.275 229 L C -0.146 176.763 176.870 0.065 0.000 1.220 229 L CA 0.226 55.086 54.840 0.033 0.000 0.833 229 L CB 0.293 42.412 42.059 0.100 0.000 1.102 229 L HN 0.146 nan 8.230 nan 0.000 0.490 230 L N 1.576 122.824 121.223 0.041 0.000 2.313 230 L HA 0.238 4.578 4.340 0.000 0.000 0.283 230 L C 0.879 177.767 176.870 0.029 0.000 1.013 230 L CA -0.290 54.570 54.840 0.033 0.000 0.816 230 L CB 1.911 43.977 42.059 0.011 0.000 1.236 230 L HN 0.761 nan 8.230 nan 0.000 0.419 231 S N 0.552 116.269 115.700 0.028 0.000 2.528 231 S HA -0.014 4.457 4.470 0.000 0.000 0.219 231 S C 0.635 175.230 174.600 -0.009 0.000 0.985 231 S CA -0.428 57.779 58.200 0.011 0.000 0.914 231 S CB -0.329 62.879 63.200 0.013 0.000 0.776 231 S HN 0.783 nan 8.310 nan 0.000 0.526 232 N N 2.206 120.903 118.700 -0.005 0.000 2.493 232 N HA 0.301 5.041 4.740 0.000 0.000 0.275 232 N C 0.151 175.653 175.510 -0.013 0.000 1.186 232 N CA -0.404 52.639 53.050 -0.011 0.000 0.978 232 N CB 1.500 39.984 38.487 -0.005 0.000 1.184 232 N HN 0.183 nan 8.380 nan 0.000 0.487 233 V N -1.887 118.018 119.914 -0.016 0.000 2.775 233 V HA 0.202 4.323 4.120 0.000 0.000 0.299 233 V C 0.655 176.742 176.094 -0.012 0.000 1.062 233 V CA -0.937 61.353 62.300 -0.015 0.000 1.063 233 V CB 0.354 32.166 31.823 -0.017 0.000 0.994 233 V HN 0.894 nan 8.190 nan 0.000 0.483 234 E N 2.641 122.834 120.200 -0.012 0.000 2.608 234 E HA 0.260 4.610 4.350 0.000 0.000 0.259 234 E C 1.331 177.926 176.600 -0.009 0.000 0.951 234 E CA 1.113 57.507 56.400 -0.010 0.000 0.945 234 E CB -0.117 29.576 29.700 -0.011 0.000 0.916 234 E HN 1.660 nan 8.360 nan 0.000 0.477 235 G N 3.840 112.636 108.800 -0.008 0.000 2.284 235 G HA2 -0.263 3.697 3.960 0.000 0.000 0.247 235 G HA3 -0.263 3.697 3.960 0.000 0.000 0.247 235 G C -0.038 174.858 174.900 -0.006 0.000 1.012 235 G CA 0.294 45.391 45.100 -0.007 0.000 0.618 235 G HN 0.664 nan 8.290 nan 0.000 0.521 236 D N 0.707 121.104 120.400 -0.006 0.000 2.371 236 D HA 0.360 5.001 4.640 0.000 0.000 0.242 236 D C 0.795 177.094 176.300 -0.002 0.000 1.218 236 D CA -0.535 53.463 54.000 -0.005 0.000 0.945 236 D CB 0.211 41.007 40.800 -0.006 0.000 1.137 236 D HN 0.170 nan 8.370 nan 0.000 0.464 237 N N -0.079 118.621 118.700 -0.001 0.000 2.412 237 N HA 0.060 4.801 4.740 0.000 0.000 0.254 237 N C -0.894 174.618 175.510 0.003 0.000 1.232 237 N CA -0.136 52.915 53.050 0.002 0.000 0.880 237 N CB 0.445 38.934 38.487 0.004 0.000 1.076 237 N HN 0.365 nan 8.380 nan 0.000 0.458 238 A N 2.969 125.792 122.820 0.004 0.000 2.488 238 A HA 0.312 4.632 4.320 0.000 0.000 0.249 238 A C -0.248 177.344 177.584 0.013 0.000 1.083 238 A CA -0.176 51.865 52.037 0.006 0.000 0.768 238 A CB 0.267 19.269 19.000 0.005 0.000 1.017 238 A HN 0.420 nan 8.150 nan 0.000 0.496 239 V N 6.424 126.348 119.914 0.016 0.000 2.419 239 V HA 0.308 4.428 4.120 0.000 0.000 0.287 239 V C -2.449 173.667 176.094 0.036 0.000 1.017 239 V CA -1.361 60.953 62.300 0.024 0.000 0.844 239 V CB 1.728 33.562 31.823 0.018 0.000 1.011 239 V HN 0.782 nan 8.190 nan 0.000 0.429 240 P HA 0.307 nan 4.420 nan 0.000 0.275 240 P C -0.302 177.056 177.300 0.098 0.000 1.228 240 P CA -0.254 62.889 63.100 0.071 0.000 0.786 240 P CB 0.530 32.272 31.700 0.070 0.000 0.927 241 M N 2.713 122.410 119.600 0.161 0.000 2.497 241 M HA 0.139 4.619 4.480 0.000 0.000 0.336 241 M C 1.198 177.701 176.300 0.339 0.000 1.378 241 M CA 0.353 55.781 55.300 0.214 0.000 1.375 241 M CB 0.049 32.873 32.600 0.372 0.000 1.337 241 M HN 0.382 nan 8.290 nan 0.000 0.461 242 Q N 1.158 121.055 119.800 0.161 0.000 2.245 242 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 242 Q C -0.383 175.829 176.000 0.353 0.000 0.955 242 Q CA 0.967 56.935 55.803 0.275 0.000 0.870 242 Q CB 0.307 29.181 28.738 0.226 0.000 0.945 242 Q HN 0.798 nan 8.270 nan 0.000 0.461 243 H N -2.849 116.275 119.070 0.091 0.000 3.068 243 H HA 0.338 4.894 4.556 0.000 0.000 0.342 243 H C -1.156 173.855 175.328 -0.527 0.000 1.284 243 H CA -1.165 54.779 56.048 -0.173 0.000 1.181 243 H CB 0.266 30.014 29.762 -0.024 0.000 1.898 243 H HN -0.022 nan 8.280 nan 0.000 0.540 244 N N 0.608 118.893 118.700 -0.691 0.000 2.423 244 N HA 0.079 4.819 4.740 0.000 0.000 0.262 244 N C -1.604 173.471 175.510 -0.725 0.000 1.467 244 N CA -0.633 51.616 53.050 -1.335 0.000 0.847 244 N CB -0.875 36.966 38.487 -1.076 0.000 1.394 244 N HN 0.857 nan 8.380 nan 0.000 0.495 245 N N -0.422 118.124 118.700 -0.257 0.000 2.473 245 N HA 0.302 5.043 4.740 0.000 0.000 0.291 245 N C -0.508 175.079 175.510 0.129 0.000 1.083 245 N CA -0.981 52.073 53.050 0.006 0.000 0.951 245 N CB 1.886 40.379 38.487 0.010 0.000 1.164 245 N HN 0.144 nan 8.380 nan 0.000 0.480 246 R N 1.677 122.275 120.500 0.164 0.000 2.457 246 R HA 0.367 4.707 4.340 0.000 0.000 0.284 246 R C -2.450 173.837 176.300 -0.022 0.000 1.024 246 R CA -1.636 54.527 56.100 0.106 0.000 1.025 246 R CB 0.626 31.034 30.300 0.181 0.000 1.063 246 R HN 0.423 nan 8.270 nan 0.000 0.493 247 P HA -0.013 nan 4.420 nan 0.000 0.267 247 P C -0.685 176.559 177.300 -0.093 0.000 1.200 247 P CA 0.026 63.078 63.100 -0.080 0.000 0.772 247 P CB 0.594 32.239 31.700 -0.092 0.000 0.855 248 T N 0.427 114.918 114.554 -0.104 0.000 2.900 248 T HA 0.239 4.589 4.350 0.000 0.000 0.307 248 T C -0.031 174.610 174.700 -0.097 0.000 1.065 248 T CA -0.545 61.477 62.100 -0.130 0.000 1.105 248 T CB 0.321 69.107 68.868 -0.136 0.000 0.979 248 T HN 0.247 nan 8.240 nan 0.000 0.544 249 Q N 0.721 120.463 119.800 -0.096 0.000 2.416 249 Q HA 0.480 4.820 4.340 0.000 0.000 0.279 249 Q C -2.738 173.226 176.000 -0.059 0.000 1.101 249 Q CA -2.481 53.287 55.803 -0.057 0.000 0.830 249 Q CB 1.138 29.862 28.738 -0.023 0.000 1.402 249 Q HN 0.496 nan 8.270 nan 0.000 0.445 250 P HA 0.110 nan 4.420 nan 0.000 0.267 250 P C 0.615 177.895 177.300 -0.034 0.000 1.209 250 P CA 0.209 63.288 63.100 -0.035 0.000 0.763 250 P CB 0.480 32.171 31.700 -0.016 0.000 0.816 251 L N 2.516 123.705 121.223 -0.056 0.000 2.131 251 L HA -0.171 4.169 4.340 0.000 0.000 0.210 251 L C 0.845 177.715 176.870 -0.001 0.000 1.092 251 L CA 1.006 55.819 54.840 -0.044 0.000 0.759 251 L CB -0.555 41.462 42.059 -0.070 0.000 0.903 251 L HN 0.448 nan 8.230 nan 0.000 0.435 252 K N 0.193 120.592 120.400 -0.001 0.000 3.150 252 K HA -0.235 4.085 4.320 0.000 0.000 0.267 252 K C 0.963 177.575 176.600 0.020 0.000 1.028 252 K CA 0.745 57.041 56.287 0.013 0.000 0.753 252 K CB -2.344 30.173 32.500 0.027 0.000 1.288 252 K HN 0.634 nan 8.250 nan 0.000 0.473 253 G N -0.671 108.136 108.800 0.010 0.000 2.234 253 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 253 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 253 G C 0.362 175.278 174.900 0.026 0.000 0.987 253 G CA 0.679 45.789 45.100 0.016 0.000 0.625 253 G HN 0.461 nan 8.290 nan 0.000 0.532 254 R N 0.575 121.098 120.500 0.038 0.000 2.738 254 R HA 0.481 4.821 4.340 0.000 0.000 0.268 254 R C -0.021 176.305 176.300 0.043 0.000 1.062 254 R CA 0.753 56.892 56.100 0.066 0.000 1.158 254 R CB 0.299 30.671 30.300 0.121 0.000 1.046 254 R HN 0.170 nan 8.270 nan 0.000 0.493 255 T N 1.282 115.874 114.554 0.064 0.000 2.824 255 T HA 0.265 4.615 4.350 0.000 0.000 0.280 255 T C -0.438 174.313 174.700 0.084 0.000 0.995 255 T CA -0.658 61.472 62.100 0.049 0.000 1.009 255 T CB 1.558 70.454 68.868 0.047 0.000 0.955 255 T HN 0.142 nan 8.240 nan 0.000 0.452 256 V N 5.024 124.965 119.914 0.045 0.000 2.432 256 V HA 0.341 4.461 4.120 0.000 0.000 0.271 256 V C 0.584 176.753 176.094 0.126 0.000 1.046 256 V CA -0.557 61.797 62.300 0.091 0.000 0.945 256 V CB 0.482 32.280 31.823 -0.042 0.000 0.992 256 V HN 0.692 nan 8.190 nan 0.000 0.471 257 R N 3.126 123.733 120.500 0.179 0.000 2.404 257 R HA 0.753 5.093 4.340 0.000 0.000 0.291 257 R C -0.116 176.308 176.300 0.207 0.000 1.025 257 R CA -0.340 55.846 56.100 0.143 0.000 0.991 257 R CB 1.529 31.878 30.300 0.083 0.000 1.053 257 R HN 0.794 nan 8.270 nan 0.000 0.479 258 A N 1.524 124.440 122.820 0.159 0.000 2.312 258 A HA 0.449 4.769 4.320 0.000 0.000 0.326 258 A C 0.142 177.675 177.584 -0.085 0.000 1.172 258 A CA -0.637 51.471 52.037 0.118 0.000 0.821 258 A CB 1.171 20.291 19.000 0.201 0.000 1.166 258 A HN 0.803 nan 8.150 nan 0.000 0.493 259 S N 1.891 117.323 115.700 -0.447 0.000 2.671 259 S HA 0.641 5.111 4.470 0.000 0.000 0.272 259 S C 0.244 174.786 174.600 -0.096 0.000 1.174 259 S CA -0.369 57.556 58.200 -0.458 0.000 1.004 259 S CB 0.199 62.618 63.200 -1.302 0.000 1.077 259 S HN 0.829 nan 8.310 nan 0.000 0.553 260 F N 0.000 119.903 119.950 -0.079 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.922 58.000 -0.129 0.000 1.383 260 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574