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 3gxn_1_A DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cEWPLYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.877 176.870 0.012 0.000 1.165 32 L CA 0.000 54.858 54.840 0.030 0.000 0.813 32 L CB 0.000 42.137 42.059 0.130 0.000 0.961 33 D N 1.913 122.301 120.400 -0.020 0.000 3.032 33 D HA 0.158 4.793 4.640 -0.007 0.000 0.241 33 D C 0.818 177.121 176.300 0.005 0.000 1.196 33 D CA 0.304 54.296 54.000 -0.014 0.000 0.927 33 D CB 0.127 40.906 40.800 -0.034 0.000 1.129 33 D HN 0.604 nan 8.370 nan 0.000 0.458 34 N N -0.381 118.336 118.700 0.028 0.000 2.370 34 N HA 0.080 4.816 4.740 -0.007 0.000 0.198 34 N C 1.433 176.971 175.510 0.047 0.000 1.156 34 N CA 0.346 53.419 53.050 0.038 0.000 0.839 34 N CB 0.071 38.591 38.487 0.054 0.000 0.989 34 N HN 0.097 nan 8.380 nan 0.000 0.468 35 G N -0.466 108.359 108.800 0.043 0.000 2.168 35 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.257 35 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.257 35 G C -0.295 174.653 174.900 0.080 0.000 0.997 35 G CA 0.819 45.950 45.100 0.052 0.000 0.708 35 G HN 0.389 nan 8.290 nan 0.000 0.520 36 L N -1.801 119.480 121.223 0.096 0.000 2.298 36 L HA 0.729 5.065 4.340 -0.007 0.000 0.268 36 L C 1.676 178.646 176.870 0.167 0.000 1.010 36 L CA -0.689 54.231 54.840 0.134 0.000 0.812 36 L CB 1.450 43.591 42.059 0.136 0.000 1.331 36 L HN 1.052 nan 8.230 nan 0.000 0.450 37 A N 0.373 123.328 122.820 0.224 0.000 2.748 37 A HA -0.213 4.103 4.320 -0.007 0.000 0.297 37 A C 1.592 179.454 177.584 0.463 0.000 1.508 37 A CA 0.720 52.979 52.037 0.370 0.000 0.799 37 A CB -1.267 18.011 19.000 0.463 0.000 1.011 37 A HN 0.734 nan 8.150 nan 0.000 0.500 38 R N -0.039 120.640 120.500 0.299 0.000 2.200 38 R HA -0.065 4.270 4.340 -0.007 0.000 0.234 38 R C 1.214 177.790 176.300 0.460 0.000 1.127 38 R CA 1.653 57.919 56.100 0.278 0.000 0.989 38 R CB -1.227 29.172 30.300 0.165 0.000 0.869 38 R HN 1.192 nan 8.270 nan 0.000 0.459 39 T N -2.485 112.311 114.554 0.403 0.000 2.916 39 T HA 0.536 4.882 4.350 -0.007 0.000 0.292 39 T C -2.986 171.652 174.700 -0.104 0.000 1.055 39 T CA -2.670 59.566 62.100 0.227 0.000 1.009 39 T CB 2.978 71.856 68.868 0.017 0.000 1.118 39 T HN -0.264 nan 8.240 nan 0.000 0.497 40 P HA 0.177 nan 4.420 nan 0.000 0.262 40 P C 0.016 177.022 177.300 -0.490 0.000 1.199 40 P CA 0.020 62.385 63.100 -1.226 0.000 0.763 40 P CB -0.235 30.704 31.700 -1.268 0.000 0.790 41 T N 5.068 119.462 114.554 -0.267 0.000 2.905 41 T HA 0.083 4.429 4.350 -0.007 0.000 0.299 41 T C 0.515 174.931 174.700 -0.473 0.000 1.024 41 T CA 0.431 62.393 62.100 -0.229 0.000 1.151 41 T CB -0.323 68.468 68.868 -0.129 0.000 0.987 41 T HN 0.274 nan 8.240 nan 0.000 0.535 42 M N 2.505 121.917 119.600 -0.314 0.000 2.364 42 M HA 0.650 5.126 4.480 -0.007 0.000 0.334 42 M C 0.773 177.030 176.300 -0.071 0.000 1.107 42 M CA -0.345 54.757 55.300 -0.331 0.000 0.988 42 M CB 2.382 34.722 32.600 -0.433 0.000 1.673 42 M HN 0.884 nan 8.290 nan 0.000 0.441 43 G N 1.037 109.865 108.800 0.047 0.000 2.562 43 G HA2 0.452 4.408 3.960 -0.007 0.000 0.190 43 G HA3 0.452 4.408 3.960 -0.007 0.000 0.190 43 G C -2.772 172.476 174.900 0.580 0.000 1.196 43 G CA -0.599 44.771 45.100 0.449 0.000 0.986 43 G HN 0.732 nan 8.290 nan 0.000 0.512 44 W N 0.047 121.612 121.300 0.442 0.000 3.138 44 W HA 0.787 5.443 4.660 -0.007 0.000 0.331 44 W C -1.871 174.877 176.519 0.383 0.000 1.166 44 W CA -0.823 56.695 57.345 0.288 0.000 1.212 44 W CB 1.691 31.190 29.460 0.066 0.000 1.399 44 W HN 0.469 nan 8.180 nan 0.000 0.514 45 L N 6.095 127.105 121.223 -0.356 0.000 2.438 45 L HA 0.223 4.559 4.340 -0.007 0.000 0.270 45 L C 0.861 177.260 176.870 -0.785 0.000 0.972 45 L CA -0.654 54.016 54.840 -0.285 0.000 0.831 45 L CB 1.859 43.809 42.059 -0.182 0.000 1.273 45 L HN 0.944 nan 8.230 nan 0.000 0.405 46 H N 3.064 121.875 119.070 -0.432 0.000 2.462 46 H HA -0.145 4.407 4.556 -0.007 0.000 0.292 46 H C 1.602 176.940 175.328 0.018 0.000 1.049 46 H CA 1.327 57.193 56.048 -0.303 0.000 1.334 46 H CB -0.054 29.804 29.762 0.160 0.000 1.404 46 H HN 0.724 nan 8.280 nan 0.000 0.544 47 W N 2.231 123.245 121.300 -0.477 0.000 2.298 47 W HA -0.262 4.394 4.660 -0.007 0.000 0.328 47 W C 2.109 178.612 176.519 -0.026 0.000 1.259 47 W CA 2.341 59.530 57.345 -0.260 0.000 1.251 47 W CB -0.271 29.026 29.460 -0.272 0.000 1.161 47 W HN 0.414 nan 8.180 nan 0.000 0.466 48 E N 0.679 120.824 120.200 -0.090 0.000 2.077 48 E HA -0.258 4.088 4.350 -0.007 0.000 0.193 48 E C 2.152 178.611 176.600 -0.234 0.000 0.989 48 E CA 1.635 57.946 56.400 -0.148 0.000 0.800 48 E CB -0.335 29.357 29.700 -0.013 0.000 0.746 48 E HN 0.110 nan 8.360 nan 0.000 0.452 49 R N -0.757 119.629 120.500 -0.190 0.000 2.127 49 R HA 0.009 4.345 4.340 -0.007 0.000 0.217 49 R C 1.707 177.707 176.300 -0.499 0.000 1.074 49 R CA 1.149 57.069 56.100 -0.300 0.000 0.991 49 R CB -0.504 29.627 30.300 -0.281 0.000 0.895 49 R HN 0.144 nan 8.270 nan 0.000 0.450 50 F N -0.449 119.437 119.950 -0.107 0.000 2.724 50 F HA 0.360 4.883 4.527 -0.007 0.000 0.306 50 F C 0.969 176.659 175.800 -0.184 0.000 1.100 50 F CA -0.000 57.958 58.000 -0.069 0.000 1.255 50 F CB 0.154 39.171 39.000 0.028 0.000 1.072 50 F HN -0.154 nan 8.300 nan 0.000 0.589 51 M N -1.097 118.280 119.600 -0.373 0.000 7.319 51 M HA -0.418 4.058 4.480 -0.007 0.000 0.091 51 M C 0.552 176.599 176.300 -0.422 0.000 0.480 51 M CA 1.465 56.195 55.300 -0.950 0.000 1.311 51 M CB -1.413 30.812 32.600 -0.625 0.000 0.421 51 M HN 0.176 nan 8.290 nan 0.000 0.164 52 c N 2.425 120.900 118.600 -0.208 0.000 2.438 52 c HA 0.353 4.919 4.570 -0.007 0.000 0.366 52 c C 0.197 174.356 174.090 0.115 0.000 1.390 52 c CA -0.527 55.886 56.329 0.140 0.000 1.725 52 c CB -1.948 40.750 42.510 0.313 0.000 2.664 52 c HN 0.499 nan 8.230 nan 0.000 0.578 53 N N 1.312 120.052 118.700 0.066 0.000 2.405 53 N HA 0.195 4.931 4.740 -0.007 0.000 0.260 53 N C 0.207 175.757 175.510 0.067 0.000 1.152 53 N CA -0.035 53.048 53.050 0.055 0.000 0.948 53 N CB 0.765 39.279 38.487 0.045 0.000 1.111 53 N HN 0.392 nan 8.380 nan 0.000 0.485 54 L N 1.994 123.261 121.223 0.074 0.000 2.728 54 L HA 0.267 4.602 4.340 -0.007 0.000 0.238 54 L C 0.174 177.068 176.870 0.039 0.000 1.143 54 L CA 0.083 54.966 54.840 0.072 0.000 0.937 54 L CB -0.214 41.915 42.059 0.116 0.000 1.225 54 L HN 0.478 nan 8.230 nan 0.000 0.507 55 D N -0.694 119.721 120.400 0.025 0.000 2.441 55 D HA 0.131 4.767 4.640 -0.007 0.000 0.221 55 D C 0.476 176.775 176.300 -0.002 0.000 1.156 55 D CA -0.097 53.910 54.000 0.011 0.000 0.896 55 D CB 0.702 41.507 40.800 0.008 0.000 1.028 55 D HN 0.202 nan 8.370 nan 0.000 0.509 56 c N 3.413 122.006 118.600 -0.012 0.000 2.974 56 c HA 0.210 4.776 4.570 -0.007 0.000 0.282 56 c C 1.941 176.018 174.090 -0.022 0.000 1.292 56 c CA -0.657 55.657 56.329 -0.025 0.000 1.710 56 c CB -0.289 42.194 42.510 -0.046 0.000 2.036 56 c HN 0.527 nan 8.230 nan 0.000 0.629 57 Q N 2.187 121.978 119.800 -0.014 0.000 1.856 57 Q HA -0.104 4.231 4.340 -0.007 0.000 0.228 57 Q C 1.923 177.916 176.000 -0.012 0.000 0.987 57 Q CA 1.663 57.459 55.803 -0.013 0.000 0.873 57 Q CB -0.358 28.375 28.738 -0.008 0.000 0.928 57 Q HN 0.671 nan 8.270 nan 0.000 0.425 58 E N 0.355 120.549 120.200 -0.010 0.000 2.216 58 E HA -0.064 4.282 4.350 -0.007 0.000 0.192 58 E C -0.009 176.585 176.600 -0.010 0.000 0.988 58 E CA 0.372 56.766 56.400 -0.011 0.000 0.834 58 E CB 0.241 29.935 29.700 -0.011 0.000 0.772 58 E HN 0.309 nan 8.360 nan 0.000 0.479 59 E N 0.683 120.878 120.200 -0.008 0.000 3.568 59 E HA 0.079 4.424 4.350 -0.007 0.000 0.213 59 E C -2.071 174.528 176.600 -0.003 0.000 1.197 59 E CA -1.337 55.060 56.400 -0.004 0.000 1.126 59 E CB 1.100 30.800 29.700 0.000 0.000 1.285 59 E HN 0.024 nan 8.360 nan 0.000 0.418 60 P HA -0.159 nan 4.420 nan 0.000 0.229 60 P C 0.058 177.344 177.300 -0.023 0.000 1.150 60 P CA 1.003 64.088 63.100 -0.025 0.000 0.765 60 P CB 0.491 32.175 31.700 -0.027 0.000 0.783 61 D N -0.567 119.838 120.400 0.008 0.000 2.262 61 D HA -0.013 4.623 4.640 -0.007 0.000 0.212 61 D C 1.813 178.166 176.300 0.089 0.000 0.964 61 D CA 1.093 55.115 54.000 0.037 0.000 0.875 61 D CB -0.165 40.676 40.800 0.069 0.000 0.996 61 D HN 0.196 nan 8.370 nan 0.000 0.497 62 S N 0.189 115.971 115.700 0.136 0.000 2.503 62 S HA 0.003 4.469 4.470 -0.007 0.000 0.217 62 S C 1.319 175.998 174.600 0.131 0.000 0.999 62 S CA -0.398 57.984 58.200 0.302 0.000 0.914 62 S CB -0.265 63.083 63.200 0.247 0.000 0.782 62 S HN 0.381 nan 8.310 nan 0.000 0.520 63 c N 3.359 121.971 118.600 0.021 0.000 2.378 63 c HA 0.101 4.667 4.570 -0.007 0.000 0.395 63 c C 0.489 174.517 174.090 -0.104 0.000 1.476 63 c CA -0.790 55.520 56.329 -0.031 0.000 1.541 63 c CB -1.726 40.753 42.510 -0.052 0.000 2.524 63 c HN 0.405 nan 8.230 nan 0.000 0.595 64 I N 7.204 127.727 120.570 -0.079 0.000 2.483 64 I HA 0.251 4.416 4.170 -0.007 0.000 0.291 64 I C 0.766 176.792 176.117 -0.151 0.000 1.112 64 I CA 1.594 62.836 61.300 -0.097 0.000 1.350 64 I CB -0.093 37.911 38.000 0.008 0.000 1.419 64 I HN 0.932 nan 8.210 nan 0.000 0.523 65 S N 3.178 118.710 115.700 -0.280 0.000 2.596 65 S HA 0.381 4.847 4.470 -0.007 0.000 0.270 65 S C 0.623 174.918 174.600 -0.509 0.000 1.155 65 S CA -0.962 56.889 58.200 -0.583 0.000 0.827 65 S CB 1.311 64.303 63.200 -0.346 0.000 1.130 65 S HN 0.592 nan 8.310 nan 0.000 0.467 66 E N 1.470 121.260 120.200 -0.684 0.000 2.070 66 E HA -0.264 4.082 4.350 -0.007 0.000 0.197 66 E C 1.062 177.631 176.600 -0.050 0.000 1.004 66 E CA 1.466 57.811 56.400 -0.091 0.000 0.805 66 E CB -0.664 29.053 29.700 0.028 0.000 0.744 66 E HN 0.604 nan 8.360 nan 0.000 0.451 67 K N 0.711 121.022 120.400 -0.148 0.000 2.228 67 K HA -0.164 4.152 4.320 -0.007 0.000 0.205 67 K C 1.979 178.476 176.600 -0.173 0.000 1.045 67 K CA 1.118 57.320 56.287 -0.141 0.000 0.931 67 K CB -0.352 32.065 32.500 -0.138 0.000 0.727 67 K HN 0.115 nan 8.250 nan 0.000 0.458 68 L N -0.556 120.520 121.223 -0.246 0.000 2.072 68 L HA 0.024 4.360 4.340 -0.007 0.000 0.205 68 L C 1.664 178.238 176.870 -0.492 0.000 1.079 68 L CA 1.524 56.103 54.840 -0.435 0.000 0.752 68 L CB -0.240 41.430 42.059 -0.649 0.000 0.906 68 L HN 0.049 nan 8.230 nan 0.000 0.436 69 F N -1.317 118.562 119.950 -0.119 0.000 2.128 69 F HA -0.125 4.398 4.527 -0.007 0.000 0.295 69 F C 2.558 178.317 175.800 -0.067 0.000 1.100 69 F CA 1.389 59.350 58.000 -0.066 0.000 1.260 69 F CB -0.668 38.385 39.000 0.089 0.000 1.009 69 F HN -0.039 nan 8.300 nan 0.000 0.476 70 M N -0.004 119.667 119.600 0.118 0.000 2.146 70 M HA -0.317 4.159 4.480 -0.007 0.000 0.256 70 M C 2.143 178.443 176.300 0.001 0.000 1.075 70 M CA 1.924 57.222 55.300 -0.004 0.000 1.082 70 M CB -0.336 32.145 32.600 -0.198 0.000 1.355 70 M HN 0.278 nan 8.290 nan 0.000 0.402 71 E N -0.679 119.466 120.200 -0.093 0.000 2.086 71 E HA -0.132 4.214 4.350 -0.007 0.000 0.190 71 E C 1.986 178.484 176.600 -0.169 0.000 0.975 71 E CA 0.609 56.940 56.400 -0.115 0.000 0.813 71 E CB 0.218 29.830 29.700 -0.147 0.000 0.768 71 E HN 0.338 nan 8.360 nan 0.000 0.457 72 M N 0.629 120.038 119.600 -0.318 0.000 2.108 72 M HA -0.135 4.341 4.480 -0.007 0.000 0.261 72 M C 2.370 178.495 176.300 -0.291 0.000 1.066 72 M CA 1.478 56.475 55.300 -0.505 0.000 1.107 72 M CB -1.250 30.719 32.600 -1.052 0.000 1.356 72 M HN 0.181 nan 8.290 nan 0.000 0.406 73 A N -0.056 122.705 122.820 -0.099 0.000 1.841 73 A HA -0.193 4.122 4.320 -0.007 0.000 0.216 73 A C 2.168 179.769 177.584 0.029 0.000 1.199 73 A CA 1.877 53.927 52.037 0.021 0.000 0.621 73 A CB -0.847 18.257 19.000 0.174 0.000 0.835 73 A HN 0.403 nan 8.150 nan 0.000 0.445 74 E N -0.499 119.753 120.200 0.086 0.000 2.169 74 E HA -0.224 4.122 4.350 -0.007 0.000 0.202 74 E C 1.832 178.454 176.600 0.036 0.000 1.016 74 E CA 1.508 57.956 56.400 0.079 0.000 0.817 74 E CB -0.340 29.413 29.700 0.087 0.000 0.736 74 E HN 0.455 nan 8.360 nan 0.000 0.462 75 L N -0.616 120.609 121.223 0.004 0.000 2.162 75 L HA 0.035 4.371 4.340 -0.007 0.000 0.205 75 L C 2.519 179.484 176.870 0.159 0.000 1.086 75 L CA 0.851 55.717 54.840 0.043 0.000 0.778 75 L CB -0.403 41.647 42.059 -0.014 0.000 0.928 75 L HN 0.123 nan 8.230 nan 0.000 0.446 76 M N -1.477 118.184 119.600 0.101 0.000 2.106 76 M HA -0.262 4.214 4.480 -0.007 0.000 0.259 76 M C 2.118 178.579 176.300 0.268 0.000 1.068 76 M CA 1.627 57.075 55.300 0.247 0.000 1.100 76 M CB -0.471 32.178 32.600 0.082 0.000 1.351 76 M HN 0.111 nan 8.290 nan 0.000 0.404 77 V N -0.306 119.687 119.914 0.132 0.000 2.223 77 V HA -0.271 3.845 4.120 -0.007 0.000 0.244 77 V C 2.292 178.429 176.094 0.072 0.000 1.045 77 V CA 2.299 64.650 62.300 0.084 0.000 1.000 77 V CB -1.200 30.643 31.823 0.034 0.000 0.635 77 V HN 0.447 nan 8.190 nan 0.000 0.445 78 S N 0.268 116.007 115.700 0.066 0.000 2.372 78 S HA -0.213 4.252 4.470 -0.007 0.000 0.227 78 S C 1.461 176.068 174.600 0.011 0.000 1.044 78 S CA 1.678 59.900 58.200 0.037 0.000 1.050 78 S CB -0.379 62.844 63.200 0.039 0.000 0.901 78 S HN 0.706 nan 8.310 nan 0.000 0.447 79 E N 0.614 120.830 120.200 0.026 0.000 2.423 79 E HA 0.280 4.626 4.350 -0.007 0.000 0.198 79 E C 0.881 177.290 176.600 -0.319 0.000 1.038 79 E CA 0.190 56.511 56.400 -0.132 0.000 1.011 79 E CB -0.307 29.330 29.700 -0.104 0.000 1.118 79 E HN 0.521 nan 8.360 nan 0.000 0.451 80 G N 1.447 110.174 108.800 -0.122 0.000 2.390 80 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.299 80 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.299 80 G C 0.543 175.377 174.900 -0.110 0.000 1.002 80 G CA 0.755 45.801 45.100 -0.090 0.000 0.979 80 G HN 0.445 nan 8.290 nan 0.000 0.513 81 W N -0.462 120.892 121.300 0.090 0.000 2.355 81 W HA -0.006 4.650 4.660 -0.006 0.000 0.309 81 W C 2.565 179.226 176.519 0.237 0.000 1.206 81 W CA 1.441 58.897 57.345 0.185 0.000 1.284 81 W CB -0.177 29.339 29.460 0.093 0.000 1.145 81 W HN 0.314 nan 8.180 nan 0.000 0.502 82 K N 0.831 121.442 120.400 0.351 0.000 2.002 82 K HA -0.208 4.108 4.320 -0.007 0.000 0.209 82 K C 1.444 178.127 176.600 0.138 0.000 1.048 82 K CA 2.149 58.568 56.287 0.219 0.000 0.930 82 K CB -0.691 31.895 32.500 0.143 0.000 0.714 82 K HN -0.002 nan 8.250 nan 0.000 0.438 83 D N 0.314 120.769 120.400 0.091 0.000 2.170 83 D HA -0.202 4.434 4.640 -0.007 0.000 0.193 83 D C 1.530 177.857 176.300 0.045 0.000 1.004 83 D CA 1.691 55.717 54.000 0.044 0.000 0.860 83 D CB -0.147 40.658 40.800 0.007 0.000 0.931 83 D HN 0.404 nan 8.370 nan 0.000 0.448 84 A N -1.184 121.688 122.820 0.088 0.000 2.218 84 A HA 0.461 4.777 4.320 -0.007 0.000 0.209 84 A C 1.756 179.345 177.584 0.008 0.000 1.168 84 A CA 1.207 53.288 52.037 0.073 0.000 0.804 84 A CB 0.313 19.392 19.000 0.131 0.000 0.834 84 A HN 0.309 nan 8.150 nan 0.000 0.482 85 G N -2.628 106.188 108.800 0.026 0.000 2.227 85 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.168 85 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.168 85 G C -0.244 174.570 174.900 -0.143 0.000 1.006 85 G CA -0.290 44.749 45.100 -0.102 0.000 0.684 85 G HN 0.282 nan 8.290 nan 0.000 0.489 86 Y N 1.436 121.829 120.300 0.154 0.000 2.452 86 Y HA 0.584 5.130 4.550 -0.007 0.000 0.348 86 Y C 1.283 177.280 175.900 0.162 0.000 0.985 86 Y CA -0.334 57.870 58.100 0.172 0.000 1.214 86 Y CB 1.225 39.833 38.460 0.246 0.000 1.136 86 Y HN 0.062 nan 8.280 nan 0.000 0.523 87 E N 1.992 122.345 120.200 0.255 0.000 2.399 87 E HA 0.034 4.380 4.350 -0.007 0.000 0.205 87 E C -0.797 175.824 176.600 0.034 0.000 0.906 87 E CA 0.243 56.700 56.400 0.095 0.000 0.998 87 E CB 0.398 30.078 29.700 -0.032 0.000 1.002 87 E HN 0.596 nan 8.360 nan 0.000 0.501 88 Y N 0.932 121.389 120.300 0.261 0.000 2.504 88 Y HA 0.251 4.797 4.550 -0.007 0.000 0.339 88 Y C 0.011 176.162 175.900 0.419 0.000 0.974 88 Y CA -0.688 57.612 58.100 0.334 0.000 1.232 88 Y CB 0.767 39.476 38.460 0.415 0.000 1.108 88 Y HN -0.098 nan 8.280 nan 0.000 0.509 89 L N 4.741 126.213 121.223 0.416 0.000 2.325 89 L HA 0.388 4.723 4.340 -0.007 0.000 0.284 89 L C -0.855 176.297 176.870 0.469 0.000 1.089 89 L CA 0.040 55.160 54.840 0.467 0.000 0.836 89 L CB -0.297 41.943 42.059 0.301 0.000 1.184 89 L HN 0.665 nan 8.230 nan 0.000 0.444 90 C N 5.971 125.624 119.300 0.588 0.000 2.322 90 C HA 0.523 4.978 4.460 -0.007 0.000 0.324 90 C C 0.350 175.608 174.990 0.446 0.000 1.284 90 C CA -1.172 58.074 59.018 0.379 0.000 1.606 90 C CB 0.429 28.316 27.740 0.246 0.000 2.251 90 C HN 0.667 nan 8.230 nan 0.000 0.502 91 I N 3.188 123.840 120.570 0.137 0.000 2.395 91 I HA 0.221 4.387 4.170 -0.007 0.000 0.289 91 I C 0.645 176.928 176.117 0.275 0.000 1.023 91 I CA 0.443 61.850 61.300 0.178 0.000 1.350 91 I CB 0.421 38.191 38.000 -0.384 0.000 1.409 91 I HN 0.679 nan 8.210 nan 0.000 0.507 92 D N 3.564 124.188 120.400 0.373 0.000 2.509 92 D HA 0.103 4.739 4.640 -0.007 0.000 0.275 92 D C -0.434 176.005 176.300 0.232 0.000 1.189 92 D CA -0.406 53.646 54.000 0.085 0.000 1.098 92 D CB 1.007 41.616 40.800 -0.319 0.000 1.177 92 D HN 0.432 nan 8.370 nan 0.000 0.599 93 D N -0.903 119.299 120.400 -0.329 0.000 2.364 93 D HA -0.006 4.630 4.640 -0.007 0.000 0.236 93 D C 0.197 176.689 176.300 0.319 0.000 1.221 93 D CA 0.253 54.048 54.000 -0.342 0.000 0.891 93 D CB 0.303 40.750 40.800 -0.589 0.000 1.190 93 D HN 0.533 nan 8.370 nan 0.000 0.449 94 c N 1.463 120.164 118.600 0.169 0.000 4.550 94 c HA -0.112 4.454 4.570 -0.007 0.000 0.282 94 c C 1.513 175.615 174.090 0.021 0.000 1.290 94 c CA 0.031 56.384 56.329 0.040 0.000 1.964 94 c CB -2.543 40.178 42.510 0.352 0.000 1.284 94 c HN 0.774 nan 8.230 nan 0.000 0.758 95 W N 0.218 121.513 121.300 -0.008 0.000 2.996 95 W HA 0.440 5.097 4.660 -0.005 0.000 0.270 95 W C 0.564 177.017 176.519 -0.111 0.000 1.280 95 W CA 0.146 57.510 57.345 0.032 0.000 1.549 95 W CB -0.723 28.645 29.460 -0.154 0.000 1.079 95 W HN 0.493 nan 8.180 nan 0.000 0.629 96 M N 1.671 120.632 119.600 -1.065 0.000 2.444 96 M HA 0.721 5.197 4.480 -0.007 0.000 0.319 96 M C 0.217 176.129 176.300 -0.646 0.000 1.183 96 M CA -0.731 53.916 55.300 -1.088 0.000 1.032 96 M CB 1.146 32.869 32.600 -1.461 0.000 1.569 96 M HN -0.168 nan 8.290 nan 0.000 0.468 97 A N 1.844 124.474 122.820 -0.317 0.000 2.386 97 A HA 0.446 4.762 4.320 -0.007 0.000 0.248 97 A C -1.456 176.110 177.584 -0.029 0.000 1.082 97 A CA -1.390 50.572 52.037 -0.125 0.000 0.789 97 A CB -0.579 18.401 19.000 -0.034 0.000 1.025 97 A HN 0.791 nan 8.150 nan 0.000 0.490 98 P HA -0.234 nan 4.420 nan 0.000 0.222 98 P C 0.377 177.739 177.300 0.104 0.000 1.157 98 P CA 2.097 65.321 63.100 0.206 0.000 0.905 98 P CB -0.013 31.756 31.700 0.115 0.000 0.792 99 Q N -2.764 117.056 119.800 0.033 0.000 2.857 99 Q HA 0.354 4.690 4.340 -0.007 0.000 0.319 99 Q C -0.322 175.658 176.000 -0.034 0.000 0.963 99 Q CA -1.005 54.791 55.803 -0.012 0.000 0.770 99 Q CB 1.218 29.945 28.738 -0.018 0.000 1.492 99 Q HN -0.109 nan 8.270 nan 0.000 0.493 100 R N 0.840 121.302 120.500 -0.062 0.000 2.707 100 R HA 0.192 4.527 4.340 -0.007 0.000 0.270 100 R C -0.093 176.202 176.300 -0.008 0.000 1.083 100 R CA 0.164 56.229 56.100 -0.060 0.000 1.182 100 R CB -0.019 30.209 30.300 -0.121 0.000 1.084 100 R HN 0.787 nan 8.270 nan 0.000 0.528 101 D N -0.761 119.649 120.400 0.017 0.000 2.469 101 D HA -0.008 4.628 4.640 -0.007 0.000 0.278 101 D C 1.020 177.342 176.300 0.036 0.000 1.231 101 D CA -0.241 53.780 54.000 0.035 0.000 1.075 101 D CB 0.117 40.952 40.800 0.058 0.000 1.121 101 D HN 0.352 nan 8.370 nan 0.000 0.571 102 S N -1.383 114.341 115.700 0.039 0.000 2.383 102 S HA -0.266 4.200 4.470 -0.007 0.000 0.229 102 S C 1.665 176.290 174.600 0.041 0.000 1.030 102 S CA 1.376 59.598 58.200 0.037 0.000 1.002 102 S CB -0.665 62.556 63.200 0.035 0.000 0.829 102 S HN 0.627 nan 8.310 nan 0.000 0.467 103 E N 0.863 121.090 120.200 0.046 0.000 2.478 103 E HA 0.260 4.606 4.350 -0.007 0.000 0.194 103 E C 1.175 177.812 176.600 0.062 0.000 1.045 103 E CA 0.392 56.818 56.400 0.044 0.000 0.868 103 E CB -0.231 29.493 29.700 0.040 0.000 0.885 103 E HN 0.736 nan 8.360 nan 0.000 0.505 104 G N 0.982 109.830 108.800 0.079 0.000 2.159 104 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.227 104 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.227 104 G C 0.113 175.071 174.900 0.096 0.000 0.986 104 G CA -0.032 45.160 45.100 0.153 0.000 0.651 104 G HN 0.131 nan 8.290 nan 0.000 0.523 105 R N -0.302 120.221 120.500 0.038 0.000 2.528 105 R HA 0.666 5.002 4.340 -0.007 0.000 0.271 105 R C 1.018 177.314 176.300 -0.007 0.000 1.056 105 R CA -0.675 55.422 56.100 -0.004 0.000 1.117 105 R CB 0.755 31.066 30.300 0.017 0.000 1.085 105 R HN 0.233 nan 8.270 nan 0.000 0.530 106 L N 1.530 122.750 121.223 -0.004 0.000 2.474 106 L HA 0.090 4.426 4.340 -0.007 0.000 0.259 106 L C 0.554 177.591 176.870 0.277 0.000 1.232 106 L CA 0.225 55.121 54.840 0.092 0.000 0.821 106 L CB 0.076 42.251 42.059 0.194 0.000 1.108 106 L HN 0.586 nan 8.230 nan 0.000 0.495 107 Q N 0.766 120.705 119.800 0.232 0.000 2.435 107 Q HA 0.668 5.004 4.340 -0.007 0.000 0.282 107 Q C -1.332 174.789 176.000 0.202 0.000 1.020 107 Q CA -1.047 54.938 55.803 0.303 0.000 0.820 107 Q CB 1.891 30.728 28.738 0.165 0.000 1.436 107 Q HN 0.611 nan 8.270 nan 0.000 0.395 108 A N 1.345 124.343 122.820 0.296 0.000 2.507 108 A HA 0.103 4.419 4.320 -0.007 0.000 0.235 108 A C -0.105 177.557 177.584 0.129 0.000 1.070 108 A CA 0.455 52.632 52.037 0.234 0.000 0.768 108 A CB -0.102 18.961 19.000 0.105 0.000 1.011 108 A HN 0.852 nan 8.150 nan 0.000 0.502 109 D N 1.547 122.039 120.400 0.152 0.000 2.487 109 D HA 0.177 4.812 4.640 -0.007 0.000 0.243 109 D C -1.599 174.781 176.300 0.134 0.000 1.154 109 D CA -0.758 53.306 54.000 0.107 0.000 0.876 109 D CB 0.757 41.618 40.800 0.101 0.000 1.161 109 D HN 0.160 nan 8.370 nan 0.000 0.478 110 P HA -0.144 nan 4.420 nan 0.000 0.215 110 P C 0.849 178.163 177.300 0.023 0.000 1.157 110 P CA 1.317 64.446 63.100 0.049 0.000 0.863 110 P CB 0.183 31.901 31.700 0.029 0.000 0.787 111 Q N -1.055 118.751 119.800 0.010 0.000 2.172 111 Q HA -0.001 4.335 4.340 -0.007 0.000 0.200 111 Q C 2.201 178.161 176.000 -0.067 0.000 0.964 111 Q CA 1.209 56.995 55.803 -0.028 0.000 0.855 111 Q CB -0.329 28.398 28.738 -0.019 0.000 0.918 111 Q HN 0.187 nan 8.270 nan 0.000 0.444 112 R N -1.210 119.256 120.500 -0.057 0.000 2.189 112 R HA 0.145 4.481 4.340 -0.007 0.000 0.203 112 R C -0.196 175.848 176.300 -0.426 0.000 1.012 112 R CA 0.393 56.370 56.100 -0.205 0.000 1.015 112 R CB 0.515 30.711 30.300 -0.173 0.000 0.938 112 R HN 0.108 nan 8.270 nan 0.000 0.472 113 F N 1.050 120.992 119.950 -0.014 0.000 2.471 113 F HA 0.307 4.830 4.527 -0.007 0.000 0.318 113 F C -1.673 174.083 175.800 -0.073 0.000 1.308 113 F CA -2.368 55.619 58.000 -0.022 0.000 1.162 113 F CB 1.552 40.566 39.000 0.024 0.000 1.383 113 F HN -0.133 nan 8.300 nan 0.000 0.552 114 P HA -0.219 nan 4.420 nan 0.000 0.216 114 P C 1.273 178.501 177.300 -0.121 0.000 1.150 114 P CA 1.782 64.786 63.100 -0.160 0.000 0.837 114 P CB 0.208 31.683 31.700 -0.375 0.000 0.786 115 H N -0.757 118.332 119.070 0.032 0.000 2.535 115 H HA 0.227 4.779 4.556 -0.007 0.000 0.273 115 H C 1.529 176.841 175.328 -0.028 0.000 0.983 115 H CA 1.070 57.119 56.048 0.002 0.000 1.238 115 H CB -0.480 29.275 29.762 -0.011 0.000 1.412 115 H HN 0.201 nan 8.280 nan 0.000 0.562 116 G N 0.466 109.315 108.800 0.081 0.000 2.796 116 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.571 116 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.571 116 G C 0.655 175.411 174.900 -0.241 0.000 1.370 116 G CA -0.115 44.918 45.100 -0.112 0.000 0.856 116 G HN 0.125 nan 8.290 nan 0.000 0.538 117 I N 0.501 120.709 120.570 -0.603 0.000 2.296 117 I HA 0.024 4.190 4.170 -0.007 0.000 0.242 117 I C 2.882 178.761 176.117 -0.397 0.000 1.087 117 I CA 1.781 62.721 61.300 -0.601 0.000 1.393 117 I CB -1.380 36.108 38.000 -0.855 0.000 1.093 117 I HN 0.828 nan 8.210 nan 0.000 0.421 118 R N 1.312 121.500 120.500 -0.521 0.000 2.159 118 R HA -0.296 4.040 4.340 -0.007 0.000 0.249 118 R C 2.220 178.482 176.300 -0.064 0.000 1.136 118 R CA 2.502 58.512 56.100 -0.151 0.000 0.951 118 R CB -0.338 29.905 30.300 -0.095 0.000 0.876 118 R HN 0.432 nan 8.270 nan 0.000 0.440 119 Q N -0.179 119.572 119.800 -0.082 0.000 2.046 119 Q HA -0.158 4.178 4.340 -0.007 0.000 0.200 119 Q C 2.225 178.226 176.000 0.001 0.000 0.975 119 Q CA 1.539 57.327 55.803 -0.025 0.000 0.836 119 Q CB -0.187 28.531 28.738 -0.034 0.000 0.896 119 Q HN 0.330 nan 8.270 nan 0.000 0.428 120 L N 0.805 122.017 121.223 -0.018 0.000 2.013 120 L HA -0.228 4.108 4.340 -0.007 0.000 0.212 120 L C 2.045 178.908 176.870 -0.011 0.000 1.073 120 L CA 2.308 57.159 54.840 0.019 0.000 0.753 120 L CB -1.074 40.984 42.059 -0.001 0.000 0.890 120 L HN 0.178 nan 8.230 nan 0.000 0.432 121 A N -0.341 122.415 122.820 -0.106 0.000 1.837 121 A HA -0.328 3.988 4.320 -0.007 0.000 0.216 121 A C 2.185 179.571 177.584 -0.329 0.000 1.210 121 A CA 2.076 53.957 52.037 -0.260 0.000 0.632 121 A CB -1.272 17.656 19.000 -0.119 0.000 0.843 121 A HN 0.677 nan 8.150 nan 0.000 0.448 122 N N -1.509 117.158 118.700 -0.056 0.000 2.217 122 N HA -0.332 4.404 4.740 -0.007 0.000 0.195 122 N C 1.636 177.182 175.510 0.059 0.000 0.950 122 N CA 2.729 55.824 53.050 0.075 0.000 0.910 122 N CB -0.625 37.909 38.487 0.079 0.000 1.073 122 N HN 0.659 nan 8.380 nan 0.000 0.663 123 Y N 1.695 121.964 120.300 -0.052 0.000 2.145 123 Y HA -0.163 4.383 4.550 -0.007 0.000 0.286 123 Y C 2.490 178.370 175.900 -0.033 0.000 1.145 123 Y CA 1.535 59.616 58.100 -0.031 0.000 1.148 123 Y CB -0.566 37.878 38.460 -0.028 0.000 0.981 123 Y HN -0.104 nan 8.280 nan 0.000 0.507 124 V N 0.587 120.450 119.914 -0.085 0.000 2.287 124 V HA -0.359 3.757 4.120 -0.007 0.000 0.248 124 V C 2.432 178.438 176.094 -0.147 0.000 1.053 124 V CA 2.320 64.525 62.300 -0.158 0.000 1.027 124 V CB -0.895 30.860 31.823 -0.114 0.000 0.646 124 V HN 0.515 nan 8.190 nan 0.000 0.447 125 H N 0.964 119.996 119.070 -0.063 0.000 2.265 125 H HA -0.162 4.390 4.556 -0.007 0.000 0.295 125 H C 2.714 177.983 175.328 -0.098 0.000 1.084 125 H CA 2.101 58.113 56.048 -0.060 0.000 1.261 125 H CB -1.082 28.667 29.762 -0.021 0.000 1.360 125 H HN 0.622 nan 8.280 nan 0.000 0.487 126 S N 1.171 116.876 115.700 0.007 0.000 2.413 126 S HA -0.196 4.270 4.470 -0.007 0.000 0.237 126 S C 1.560 176.082 174.600 -0.130 0.000 1.044 126 S CA 1.491 59.646 58.200 -0.074 0.000 1.024 126 S CB -0.240 62.892 63.200 -0.114 0.000 0.829 126 S HN 0.434 nan 8.310 nan 0.000 0.475 127 K N 0.954 121.231 120.400 -0.207 0.000 2.458 127 K HA 0.246 4.562 4.320 -0.007 0.000 0.194 127 K C 1.236 177.791 176.600 -0.074 0.000 1.024 127 K CA 0.478 56.663 56.287 -0.169 0.000 1.108 127 K CB -0.285 32.071 32.500 -0.239 0.000 0.846 127 K HN 0.639 nan 8.250 nan 0.000 0.518 128 G N 1.719 110.494 108.800 -0.041 0.000 2.137 128 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.237 128 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.237 128 G C -0.051 174.847 174.900 -0.003 0.000 1.002 128 G CA -0.038 45.055 45.100 -0.012 0.000 0.702 128 G HN 0.195 nan 8.290 nan 0.000 0.515 129 L N -1.100 120.126 121.223 0.006 0.000 2.299 129 L HA 0.801 5.137 4.340 -0.007 0.000 0.268 129 L C 0.560 177.442 176.870 0.021 0.000 1.012 129 L CA -1.124 53.714 54.840 -0.003 0.000 0.816 129 L CB 1.546 43.606 42.059 0.002 0.000 1.355 129 L HN -0.001 nan 8.230 nan 0.000 0.457 130 K N 1.001 121.347 120.400 -0.090 0.000 2.426 130 K HA 0.537 4.853 4.320 -0.007 0.000 0.251 130 K C -1.661 174.953 176.600 0.023 0.000 0.941 130 K CA -0.832 55.396 56.287 -0.099 0.000 0.808 130 K CB 2.715 34.874 32.500 -0.569 0.000 1.265 130 K HN 0.200 nan 8.250 nan 0.000 0.432 131 L N 1.387 122.684 121.223 0.124 0.000 2.287 131 L HA 0.512 4.848 4.340 -0.007 0.000 0.287 131 L C -0.242 176.738 176.870 0.183 0.000 1.022 131 L CA 0.106 55.013 54.840 0.111 0.000 0.814 131 L CB 1.456 43.485 42.059 -0.051 0.000 1.217 131 L HN 0.721 nan 8.230 nan 0.000 0.420 132 G N 4.681 113.594 108.800 0.188 0.000 2.410 132 G HA2 0.611 4.567 3.960 -0.007 0.000 0.330 132 G HA3 0.611 4.567 3.960 -0.007 0.000 0.330 132 G C -1.277 173.575 174.900 -0.080 0.000 1.142 132 G CA -0.366 44.803 45.100 0.115 0.000 0.902 132 G HN 0.666 nan 8.290 nan 0.000 0.491 133 I N -0.374 120.090 120.570 -0.176 0.000 3.145 133 I HA 0.709 4.875 4.170 -0.007 0.000 0.313 133 I C -1.572 174.486 176.117 -0.098 0.000 1.122 133 I CA -1.413 59.681 61.300 -0.344 0.000 0.987 133 I CB 2.562 40.152 38.000 -0.683 0.000 1.236 133 I HN 0.560 nan 8.210 nan 0.000 0.453 134 Y N 4.173 124.435 120.300 -0.063 0.000 2.462 134 Y HA 0.854 5.399 4.550 -0.008 0.000 0.346 134 Y C -0.990 175.174 175.900 0.440 0.000 0.976 134 Y CA -0.395 57.825 58.100 0.200 0.000 1.044 134 Y CB 1.599 40.193 38.460 0.223 0.000 1.230 134 Y HN 0.769 nan 8.280 nan 0.000 0.455 135 A N 4.128 126.908 122.820 -0.067 0.000 2.588 135 A HA 0.537 4.853 4.320 -0.007 0.000 0.290 135 A C -2.135 175.133 177.584 -0.526 0.000 1.136 135 A CA -0.735 51.364 52.037 0.104 0.000 0.681 135 A CB 1.935 21.339 19.000 0.672 0.000 1.282 135 A HN 0.718 nan 8.150 nan 0.000 0.421 136 D N -0.035 120.068 120.400 -0.496 0.000 2.896 136 D HA 0.300 4.936 4.640 -0.007 0.000 0.241 136 D C 0.624 176.387 176.300 -0.895 0.000 1.188 136 D CA -0.327 53.201 54.000 -0.787 0.000 0.879 136 D CB 2.457 43.087 40.800 -0.283 0.000 1.553 136 D HN 0.269 nan 8.370 nan 0.000 0.515 137 V N 3.544 122.719 119.914 -1.232 0.000 2.392 137 V HA -0.036 4.080 4.120 -0.007 0.000 0.249 137 V C 1.317 177.356 176.094 -0.092 0.000 1.059 137 V CA 2.421 64.305 62.300 -0.694 0.000 1.051 137 V CB -0.290 31.043 31.823 -0.816 0.000 0.658 137 V HN 0.602 nan 8.190 nan 0.000 0.455 138 G N -1.284 107.421 108.800 -0.157 0.000 2.531 138 G HA2 0.070 4.026 3.960 -0.007 0.000 0.253 138 G HA3 0.070 4.026 3.960 -0.007 0.000 0.253 138 G C 0.595 175.509 174.900 0.024 0.000 1.439 138 G CA 0.186 45.275 45.100 -0.018 0.000 1.056 138 G HN 0.316 nan 8.290 nan 0.000 0.555 139 N N -0.326 118.353 118.700 -0.034 0.000 2.453 139 N HA 0.034 4.770 4.740 -0.007 0.000 0.183 139 N C 0.285 175.754 175.510 -0.069 0.000 1.041 139 N CA 0.901 53.913 53.050 -0.065 0.000 0.900 139 N CB 0.065 38.456 38.487 -0.159 0.000 0.961 139 N HN 0.343 nan 8.380 nan 0.000 0.443 140 K N -1.381 119.006 120.400 -0.020 0.000 2.556 140 K HA 0.200 4.516 4.320 -0.007 0.000 0.274 140 K C -0.386 176.302 176.600 0.148 0.000 0.966 140 K CA -0.659 55.622 56.287 -0.010 0.000 0.865 140 K CB 1.821 34.175 32.500 -0.243 0.000 1.444 140 K HN -0.073 nan 8.250 nan 0.000 0.433 141 T N -2.378 112.286 114.554 0.183 0.000 2.701 141 T HA 0.028 4.374 4.350 -0.007 0.000 0.303 141 T C 1.219 176.115 174.700 0.325 0.000 1.030 141 T CA -0.285 61.997 62.100 0.303 0.000 1.010 141 T CB 0.354 69.490 68.868 0.447 0.000 1.007 141 T HN 0.676 nan 8.240 nan 0.000 0.532 142 c N 0.718 119.492 118.600 0.291 0.000 2.448 142 c HA 0.270 4.836 4.570 -0.007 0.000 0.280 142 c C 3.163 177.383 174.090 0.217 0.000 1.398 142 c CA 0.343 56.806 56.329 0.223 0.000 1.774 142 c CB -2.045 40.523 42.510 0.097 0.000 1.888 142 c HN 0.977 nan 8.230 nan 0.000 0.519 143 A N -0.177 122.761 122.820 0.196 0.000 2.067 143 A HA 0.405 4.721 4.320 -0.007 0.000 0.217 143 A C 1.982 179.516 177.584 -0.082 0.000 1.156 143 A CA 1.628 53.757 52.037 0.154 0.000 0.683 143 A CB -0.527 18.690 19.000 0.361 0.000 0.808 143 A HN 1.094 nan 8.150 nan 0.000 0.455 144 G N -2.688 106.070 108.800 -0.072 0.000 2.211 144 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.201 144 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.201 144 G C 0.063 174.760 174.900 -0.339 0.000 0.997 144 G CA -0.097 44.848 45.100 -0.259 0.000 0.652 144 G HN 0.264 nan 8.290 nan 0.000 0.500 145 F N 2.692 122.631 119.950 -0.019 0.000 2.435 145 F HA 0.463 4.986 4.527 -0.007 0.000 0.316 145 F C -1.206 174.548 175.800 -0.076 0.000 1.220 145 F CA -1.789 56.173 58.000 -0.062 0.000 1.241 145 F CB 0.018 38.966 39.000 -0.086 0.000 1.234 145 F HN -0.149 nan 8.300 nan 0.000 0.569 146 P HA 0.032 nan 4.420 nan 0.000 0.261 146 P C -0.040 177.259 177.300 -0.002 0.000 1.173 146 P CA 0.189 63.278 63.100 -0.017 0.000 0.760 146 P CB 0.135 31.787 31.700 -0.081 0.000 0.783 147 G N 1.618 110.403 108.800 -0.026 0.000 2.525 147 G HA2 0.292 4.248 3.960 -0.007 0.000 0.287 147 G HA3 0.292 4.248 3.960 -0.007 0.000 0.287 147 G C 0.553 175.449 174.900 -0.008 0.000 1.350 147 G CA -0.390 44.711 45.100 0.001 0.000 1.039 147 G HN 0.411 nan 8.290 nan 0.000 0.513 148 S N -1.315 114.415 115.700 0.049 0.000 2.603 148 S HA 0.201 4.667 4.470 -0.007 0.000 0.232 148 S C 0.232 174.709 174.600 -0.204 0.000 1.016 148 S CA -0.686 57.547 58.200 0.056 0.000 0.976 148 S CB -0.144 63.259 63.200 0.339 0.000 0.921 148 S HN 0.416 nan 8.310 nan 0.000 0.516 149 F N 2.702 122.507 119.950 -0.242 0.000 2.571 149 F HA 0.379 4.900 4.527 -0.009 0.000 0.390 149 F C 1.326 176.958 175.800 -0.281 0.000 1.043 149 F CA 1.388 59.179 58.000 -0.347 0.000 1.164 149 F CB -0.032 38.909 39.000 -0.099 0.000 1.049 149 F HN 0.288 nan 8.300 nan 0.000 0.552 150 G N 4.393 112.627 108.800 -0.942 0.000 2.195 150 G HA2 -0.365 3.590 3.960 -0.007 0.000 0.246 150 G HA3 -0.365 3.590 3.960 -0.007 0.000 0.246 150 G C 0.216 174.723 174.900 -0.655 0.000 0.984 150 G CA 0.410 45.097 45.100 -0.688 0.000 0.633 150 G HN 0.722 nan 8.290 nan 0.000 0.525 151 Y N -0.808 119.137 120.300 -0.591 0.000 2.527 151 Y HA 0.353 4.896 4.550 -0.011 0.000 0.247 151 Y C 2.240 177.946 175.900 -0.323 0.000 1.138 151 Y CA -0.292 57.592 58.100 -0.360 0.000 1.228 151 Y CB 0.196 38.512 38.460 -0.241 0.000 1.252 151 Y HN 0.222 nan 8.280 nan 0.000 0.531 152 Y N 0.524 120.744 120.300 -0.133 0.000 2.069 152 Y HA -0.334 4.214 4.550 -0.004 0.000 0.278 152 Y C 2.033 177.745 175.900 -0.314 0.000 1.175 152 Y CA 1.327 59.266 58.100 -0.269 0.000 1.134 152 Y CB -0.998 37.158 38.460 -0.508 0.000 0.965 152 Y HN 0.101 nan 8.280 nan 0.000 0.498 153 D N 0.110 120.400 120.400 -0.182 0.000 2.108 153 D HA -0.200 4.436 4.640 -0.007 0.000 0.190 153 D C 2.388 178.605 176.300 -0.139 0.000 0.995 153 D CA 1.720 55.628 54.000 -0.153 0.000 0.834 153 D CB -0.634 40.104 40.800 -0.104 0.000 0.967 153 D HN 0.277 nan 8.370 nan 0.000 0.446 154 I N 0.911 121.404 120.570 -0.129 0.000 2.127 154 I HA -0.279 3.887 4.170 -0.007 0.000 0.241 154 I C 1.933 177.921 176.117 -0.216 0.000 1.075 154 I CA 1.270 62.493 61.300 -0.128 0.000 1.334 154 I CB -0.262 37.700 38.000 -0.062 0.000 1.040 154 I HN -0.059 nan 8.210 nan 0.000 0.405 155 D N 0.906 121.167 120.400 -0.232 0.000 2.149 155 D HA -0.148 4.488 4.640 -0.007 0.000 0.198 155 D C 2.210 178.084 176.300 -0.711 0.000 0.990 155 D CA 1.490 55.200 54.000 -0.483 0.000 0.839 155 D CB -0.187 40.423 40.800 -0.317 0.000 0.948 155 D HN 0.361 nan 8.370 nan 0.000 0.460 156 A N 0.598 123.214 122.820 -0.341 0.000 1.851 156 A HA -0.283 4.033 4.320 -0.007 0.000 0.216 156 A C 2.172 179.626 177.584 -0.218 0.000 1.195 156 A CA 2.050 53.974 52.037 -0.190 0.000 0.622 156 A CB -0.826 18.089 19.000 -0.142 0.000 0.831 156 A HN 0.129 nan 8.150 nan 0.000 0.444 157 Q N -0.331 119.335 119.800 -0.223 0.000 2.045 157 Q HA -0.159 4.177 4.340 -0.007 0.000 0.206 157 Q C 2.153 177.987 176.000 -0.275 0.000 0.991 157 Q CA 2.763 58.455 55.803 -0.186 0.000 0.851 157 Q CB -1.164 27.484 28.738 -0.149 0.000 0.911 157 Q HN 0.704 nan 8.270 nan 0.000 0.418 158 T N 0.430 114.712 114.554 -0.453 0.000 2.597 158 T HA -0.212 4.134 4.350 -0.007 0.000 0.267 158 T C 1.504 175.677 174.700 -0.877 0.000 1.053 158 T CA 1.785 63.432 62.100 -0.754 0.000 1.165 158 T CB -0.687 67.595 68.868 -0.977 0.000 0.863 158 T HN 0.188 nan 8.240 nan 0.000 0.427 159 F N 2.086 121.674 119.950 -0.604 0.000 2.065 159 F HA -0.030 4.493 4.527 -0.006 0.000 0.298 159 F C 2.893 178.590 175.800 -0.173 0.000 1.112 159 F CA 0.357 58.135 58.000 -0.370 0.000 1.212 159 F CB -1.661 37.232 39.000 -0.177 0.000 0.975 159 F HN 0.199 nan 8.300 nan 0.000 0.476 160 A N -0.044 122.811 122.820 0.059 0.000 1.917 160 A HA -0.235 4.080 4.320 -0.007 0.000 0.219 160 A C 2.099 179.717 177.584 0.056 0.000 1.182 160 A CA 2.166 54.235 52.037 0.054 0.000 0.633 160 A CB -0.982 18.024 19.000 0.010 0.000 0.819 160 A HN 0.335 nan 8.150 nan 0.000 0.448 161 D N -1.346 119.037 120.400 -0.029 0.000 2.149 161 D HA -0.158 4.477 4.640 -0.007 0.000 0.198 161 D C 1.598 178.041 176.300 0.238 0.000 0.990 161 D CA 1.047 55.069 54.000 0.036 0.000 0.839 161 D CB -0.248 40.513 40.800 -0.065 0.000 0.948 161 D HN 0.714 nan 8.370 nan 0.000 0.460 162 W N 0.092 121.454 121.300 0.105 0.000 2.584 162 W HA 0.234 4.889 4.660 -0.008 0.000 0.264 162 W C 1.541 178.121 176.519 0.102 0.000 1.264 162 W CA 1.078 58.478 57.345 0.091 0.000 1.306 162 W CB -0.469 29.041 29.460 0.082 0.000 1.110 162 W HN 0.126 nan 8.180 nan 0.000 0.606 163 G N -0.369 108.634 108.800 0.339 0.000 2.138 163 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.193 163 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.193 163 G C -0.042 175.055 174.900 0.329 0.000 0.998 163 G CA -0.205 45.088 45.100 0.322 0.000 0.668 163 G HN -0.031 nan 8.290 nan 0.000 0.516 164 V N 0.830 120.892 119.914 0.247 0.000 2.788 164 V HA 0.180 4.296 4.120 -0.007 0.000 0.307 164 V C 1.053 177.264 176.094 0.195 0.000 1.069 164 V CA 1.196 63.596 62.300 0.166 0.000 1.173 164 V CB 1.096 32.955 31.823 0.061 0.000 0.925 164 V HN 0.381 nan 8.190 nan 0.000 0.492 165 D N 2.663 123.202 120.400 0.233 0.000 2.469 165 D HA 0.315 4.951 4.640 -0.007 0.000 0.213 165 D C -0.065 176.449 176.300 0.357 0.000 1.135 165 D CA 0.297 54.487 54.000 0.317 0.000 0.834 165 D CB 1.583 42.616 40.800 0.389 0.000 1.009 165 D HN 0.379 nan 8.370 nan 0.000 0.507 166 L N 0.823 122.188 121.223 0.236 0.000 2.643 166 L HA 0.370 4.706 4.340 -0.007 0.000 0.256 166 L C -2.416 174.492 176.870 0.064 0.000 0.931 166 L CA -0.836 54.100 54.840 0.161 0.000 0.895 166 L CB 2.376 44.536 42.059 0.169 0.000 1.430 166 L HN -0.193 nan 8.230 nan 0.000 0.419 167 L N 3.724 124.985 121.223 0.064 0.000 2.409 167 L HA 0.554 4.890 4.340 -0.007 0.000 0.272 167 L C -1.288 175.640 176.870 0.096 0.000 0.980 167 L CA -0.173 54.680 54.840 0.022 0.000 0.826 167 L CB 1.742 43.813 42.059 0.020 0.000 1.268 167 L HN 0.620 nan 8.230 nan 0.000 0.407 168 K N 4.586 125.034 120.400 0.081 0.000 2.281 168 K HA 0.364 4.680 4.320 -0.007 0.000 0.272 168 K C -1.585 175.077 176.600 0.103 0.000 1.048 168 K CA -0.500 55.841 56.287 0.090 0.000 0.898 168 K CB 0.565 33.120 32.500 0.092 0.000 1.128 168 K HN 0.532 nan 8.250 nan 0.000 0.460 169 F N 3.643 123.561 119.950 -0.054 0.000 2.405 169 F HA 0.238 4.760 4.527 -0.007 0.000 0.355 169 F C 0.371 176.145 175.800 -0.044 0.000 1.121 169 F CA -0.843 57.120 58.000 -0.060 0.000 1.112 169 F CB 0.858 39.963 39.000 0.175 0.000 1.126 169 F HN 0.585 nan 8.300 nan 0.000 0.481 170 D N 2.177 122.298 120.400 -0.466 0.000 2.387 170 D HA 0.426 5.062 4.640 -0.007 0.000 0.255 170 D C 0.456 176.469 176.300 -0.478 0.000 1.081 170 D CA -0.313 53.524 54.000 -0.271 0.000 0.994 170 D CB 1.948 42.630 40.800 -0.196 0.000 1.127 170 D HN 0.674 nan 8.370 nan 0.000 0.513 171 G N 0.052 108.421 108.800 -0.717 0.000 3.899 171 G HA2 0.217 4.173 3.960 -0.007 0.000 0.293 171 G HA3 0.217 4.173 3.960 -0.007 0.000 0.293 171 G C 0.184 174.477 174.900 -1.010 0.000 1.054 171 G CA -0.157 44.184 45.100 -1.266 0.000 0.846 171 G HN 0.441 nan 8.290 nan 0.000 0.525 172 c N -0.017 118.325 118.600 -0.430 0.000 2.604 172 c HA 0.436 5.002 4.570 -0.007 0.000 0.396 172 c C 0.152 174.154 174.090 -0.145 0.000 1.282 172 c CA -0.152 56.038 56.329 -0.231 0.000 2.292 172 c CB -0.688 41.738 42.510 -0.139 0.000 2.633 172 c HN 0.652 nan 8.230 nan 0.000 0.620 173 Y N -0.127 120.134 120.300 -0.065 0.000 2.973 173 Y HA -0.137 4.410 4.550 -0.005 0.000 0.153 173 Y C 0.439 176.255 175.900 -0.141 0.000 1.748 173 Y CA 0.795 58.842 58.100 -0.090 0.000 0.920 173 Y CB -1.817 36.592 38.460 -0.085 0.000 1.478 173 Y HN 0.984 nan 8.280 nan 0.000 0.366 174 C N -0.963 118.311 119.300 -0.042 0.000 2.891 174 C HA 0.579 5.035 4.460 -0.007 0.000 0.342 174 C C 1.453 176.378 174.990 -0.108 0.000 1.126 174 C CA -0.957 58.001 59.018 -0.100 0.000 1.322 174 C CB 1.887 29.565 27.740 -0.104 0.000 1.763 174 C HN 0.572 nan 8.230 nan 0.000 0.491 175 D N 2.032 122.347 120.400 -0.141 0.000 2.472 175 D HA -0.148 4.488 4.640 -0.007 0.000 0.194 175 D C 1.176 177.415 176.300 -0.102 0.000 1.023 175 D CA 2.996 56.925 54.000 -0.117 0.000 0.869 175 D CB 0.000 40.728 40.800 -0.120 0.000 0.997 175 D HN 1.145 nan 8.370 nan 0.000 0.463 176 S N -2.785 112.864 115.700 -0.086 0.000 2.672 176 S HA 0.383 4.849 4.470 -0.007 0.000 0.271 176 S C 0.713 175.276 174.600 -0.063 0.000 1.171 176 S CA -0.671 57.473 58.200 -0.093 0.000 0.817 176 S CB 0.900 64.065 63.200 -0.057 0.000 1.150 176 S HN -0.039 nan 8.310 nan 0.000 0.478 177 L N 0.462 121.655 121.223 -0.049 0.000 2.109 177 L HA 0.225 4.561 4.340 -0.007 0.000 0.207 177 L C 2.486 179.378 176.870 0.038 0.000 1.086 177 L CA 1.367 56.222 54.840 0.026 0.000 0.760 177 L CB -1.612 40.489 42.059 0.069 0.000 0.910 177 L HN 0.739 nan 8.230 nan 0.000 0.437 178 E N 1.130 121.343 120.200 0.022 0.000 2.055 178 E HA -0.295 4.051 4.350 -0.007 0.000 0.209 178 E C 2.016 178.622 176.600 0.011 0.000 1.036 178 E CA 2.174 58.587 56.400 0.022 0.000 0.849 178 E CB -0.432 29.278 29.700 0.018 0.000 0.767 178 E HN 0.706 nan 8.360 nan 0.000 0.461 179 N N 0.391 119.104 118.700 0.021 0.000 2.058 179 N HA -0.165 4.571 4.740 -0.007 0.000 0.191 179 N C 2.118 177.622 175.510 -0.011 0.000 1.037 179 N CA 0.789 53.874 53.050 0.057 0.000 0.848 179 N CB -0.195 38.366 38.487 0.123 0.000 1.021 179 N HN 0.007 nan 8.380 nan 0.000 0.422 180 L N 1.541 122.731 121.223 -0.055 0.000 1.997 180 L HA -0.240 4.096 4.340 -0.007 0.000 0.216 180 L C 2.177 178.856 176.870 -0.318 0.000 1.074 180 L CA 2.016 56.762 54.840 -0.157 0.000 0.763 180 L CB -0.726 41.292 42.059 -0.068 0.000 0.890 180 L HN 0.108 nan 8.230 nan 0.000 0.434 181 A N -0.862 121.820 122.820 -0.231 0.000 1.940 181 A HA -0.222 4.093 4.320 -0.007 0.000 0.219 181 A C 1.982 179.314 177.584 -0.420 0.000 1.176 181 A CA 1.959 53.794 52.037 -0.337 0.000 0.631 181 A CB -0.878 18.183 19.000 0.103 0.000 0.814 181 A HN 0.643 nan 8.150 nan 0.000 0.446 182 D N -0.439 119.821 120.400 -0.233 0.000 2.149 182 D HA -0.037 4.599 4.640 -0.007 0.000 0.201 182 D C 2.106 178.239 176.300 -0.278 0.000 0.972 182 D CA 1.336 55.213 54.000 -0.205 0.000 0.835 182 D CB -0.761 39.986 40.800 -0.088 0.000 0.966 182 D HN 0.420 nan 8.370 nan 0.000 0.476 183 G N 0.078 108.693 108.800 -0.308 0.000 2.421 183 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.216 183 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.216 183 G C 1.456 175.980 174.900 -0.627 0.000 1.171 183 G CA 0.522 45.290 45.100 -0.554 0.000 0.775 183 G HN 0.200 nan 8.290 nan 0.000 0.543 184 Y N 1.315 121.306 120.300 -0.514 0.000 2.097 184 Y HA -0.118 4.428 4.550 -0.005 0.000 0.282 184 Y C 2.936 178.591 175.900 -0.409 0.000 1.152 184 Y CA 1.685 59.526 58.100 -0.431 0.000 1.136 184 Y CB -0.252 37.660 38.460 -0.914 0.000 0.975 184 Y HN 0.138 nan 8.280 nan 0.000 0.498 185 K N -0.974 119.136 120.400 -0.483 0.000 1.991 185 K HA -0.285 4.031 4.320 -0.007 0.000 0.212 185 K C 2.088 178.504 176.600 -0.306 0.000 1.049 185 K CA 1.969 57.875 56.287 -0.634 0.000 0.932 185 K CB -0.706 31.363 32.500 -0.718 0.000 0.717 185 K HN 0.526 nan 8.250 nan 0.000 0.441 186 H N 0.052 118.876 119.070 -0.410 0.000 2.319 186 H HA -0.168 4.383 4.556 -0.008 0.000 0.299 186 H C 2.329 177.429 175.328 -0.379 0.000 1.092 186 H CA 1.559 57.406 56.048 -0.336 0.000 1.302 186 H CB 0.130 29.706 29.762 -0.310 0.000 1.373 186 H HN 0.059 nan 8.280 nan 0.000 0.497 187 M N 0.295 119.543 119.600 -0.586 0.000 2.065 187 M HA -0.191 4.285 4.480 -0.007 0.000 0.259 187 M C 2.637 178.579 176.300 -0.597 0.000 1.069 187 M CA 1.851 56.753 55.300 -0.663 0.000 1.110 187 M CB -0.890 31.151 32.600 -0.931 0.000 1.328 187 M HN 0.154 nan 8.290 nan 0.000 0.405 188 S N -0.040 115.321 115.700 -0.566 0.000 2.359 188 S HA -0.175 4.291 4.470 -0.007 0.000 0.223 188 S C 1.969 176.432 174.600 -0.228 0.000 1.039 188 S CA 1.868 59.750 58.200 -0.531 0.000 1.042 188 S CB -0.583 62.635 63.200 0.030 0.000 0.915 188 S HN 0.598 nan 8.310 nan 0.000 0.439 189 L N 0.962 122.147 121.223 -0.063 0.000 2.043 189 L HA -0.187 4.149 4.340 -0.007 0.000 0.212 189 L C 2.932 179.766 176.870 -0.059 0.000 1.075 189 L CA 1.503 56.345 54.840 0.005 0.000 0.752 189 L CB -0.934 41.172 42.059 0.078 0.000 0.891 189 L HN 0.447 nan 8.230 nan 0.000 0.432 190 A N 0.332 123.080 122.820 -0.121 0.000 1.877 190 A HA -0.181 4.135 4.320 -0.007 0.000 0.216 190 A C 2.245 179.753 177.584 -0.127 0.000 1.186 190 A CA 1.536 53.496 52.037 -0.128 0.000 0.620 190 A CB -0.773 18.100 19.000 -0.211 0.000 0.822 190 A HN 0.354 nan 8.150 nan 0.000 0.443 191 L N -0.010 121.102 121.223 -0.185 0.000 2.043 191 L HA -0.258 4.078 4.340 -0.007 0.000 0.212 191 L C 2.598 179.419 176.870 -0.081 0.000 1.075 191 L CA 1.710 56.465 54.840 -0.142 0.000 0.752 191 L CB -0.713 41.209 42.059 -0.228 0.000 0.891 191 L HN 0.548 nan 8.230 nan 0.000 0.432 192 N N 0.331 118.984 118.700 -0.078 0.000 2.166 192 N HA -0.225 4.511 4.740 -0.007 0.000 0.186 192 N C 2.094 177.589 175.510 -0.026 0.000 1.019 192 N CA 1.289 54.317 53.050 -0.036 0.000 0.856 192 N CB 0.048 38.520 38.487 -0.026 0.000 0.993 192 N HN 0.286 nan 8.380 nan 0.000 0.426 193 R N 0.173 120.653 120.500 -0.033 0.000 2.096 193 R HA -0.086 4.250 4.340 -0.007 0.000 0.235 193 R C 2.152 178.437 176.300 -0.025 0.000 1.127 193 R CA 1.778 57.863 56.100 -0.024 0.000 0.968 193 R CB -0.369 29.916 30.300 -0.024 0.000 0.861 193 R HN 0.375 nan 8.270 nan 0.000 0.440 194 T N -2.984 111.550 114.554 -0.033 0.000 3.025 194 T HA -0.017 4.329 4.350 -0.007 0.000 0.270 194 T C 1.372 176.066 174.700 -0.010 0.000 1.126 194 T CA 1.063 63.148 62.100 -0.026 0.000 1.105 194 T CB -0.138 68.715 68.868 -0.026 0.000 0.884 194 T HN 0.460 nan 8.240 nan 0.000 0.522 195 G N 1.283 110.079 108.800 -0.007 0.000 2.155 195 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.257 195 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.257 195 G C 0.050 174.958 174.900 0.013 0.000 0.983 195 G CA 0.333 45.434 45.100 0.002 0.000 0.676 195 G HN 0.940 nan 8.290 nan 0.000 0.528 196 R N 0.236 120.747 120.500 0.018 0.000 2.589 196 R HA 0.607 4.943 4.340 -0.007 0.000 0.293 196 R C 0.150 176.477 176.300 0.045 0.000 0.963 196 R CA -0.277 55.844 56.100 0.034 0.000 0.905 196 R CB 0.859 31.186 30.300 0.046 0.000 1.144 196 R HN 0.078 nan 8.270 nan 0.000 0.459 197 S N 4.252 119.987 115.700 0.058 0.000 2.509 197 S HA 0.214 4.680 4.470 -0.007 0.000 0.287 197 S C -0.205 174.461 174.600 0.109 0.000 1.248 197 S CA 0.148 58.397 58.200 0.081 0.000 1.089 197 S CB -0.142 63.112 63.200 0.091 0.000 0.900 197 S HN 0.394 nan 8.310 nan 0.000 0.496 198 I N 3.433 124.068 120.570 0.108 0.000 2.571 198 I HA 0.186 4.352 4.170 -0.007 0.000 0.286 198 I C -0.520 175.678 176.117 0.135 0.000 1.134 198 I CA -0.833 60.545 61.300 0.130 0.000 1.052 198 I CB 1.867 39.924 38.000 0.094 0.000 1.237 198 I HN 0.218 nan 8.210 nan 0.000 0.435 199 V N 5.997 125.994 119.914 0.138 0.000 2.540 199 V HA -0.073 4.042 4.120 -0.007 0.000 0.297 199 V C -0.601 175.569 176.094 0.127 0.000 1.024 199 V CA 0.343 62.696 62.300 0.087 0.000 1.105 199 V CB 0.159 31.961 31.823 -0.035 0.000 0.938 199 V HN 0.487 nan 8.190 nan 0.000 0.482 200 Y N 4.750 125.024 120.300 -0.044 0.000 2.345 200 Y HA 0.518 5.064 4.550 -0.008 0.000 0.331 200 Y C 0.175 176.052 175.900 -0.038 0.000 0.959 200 Y CA -0.708 57.386 58.100 -0.011 0.000 1.204 200 Y CB 1.635 40.111 38.460 0.027 0.000 1.135 200 Y HN 0.572 nan 8.280 nan 0.000 0.477 201 S N 6.621 122.159 115.700 -0.271 0.000 2.520 201 S HA 0.634 5.100 4.470 -0.007 0.000 0.324 201 S C -1.124 173.414 174.600 -0.104 0.000 1.069 201 S CA -0.417 57.684 58.200 -0.166 0.000 1.121 201 S CB -0.648 62.599 63.200 0.079 0.000 0.971 201 S HN 0.691 nan 8.310 nan 0.000 0.463 202 c N 3.899 122.465 118.600 -0.057 0.000 2.376 202 c HA 0.515 5.081 4.570 -0.007 0.000 0.335 202 c C 1.308 175.482 174.090 0.139 0.000 1.229 202 c CA -0.712 55.593 56.329 -0.039 0.000 1.867 202 c CB 0.932 43.274 42.510 -0.281 0.000 2.319 202 c HN 0.986 nan 8.230 nan 0.000 0.515 203 E N 0.356 120.683 120.200 0.211 0.000 2.463 203 E HA -0.021 4.325 4.350 -0.007 0.000 0.193 203 E C 1.223 178.074 176.600 0.418 0.000 1.041 203 E CA -0.132 56.481 56.400 0.355 0.000 0.879 203 E CB 0.139 30.109 29.700 0.449 0.000 0.997 203 E HN 0.864 nan 8.360 nan 0.000 0.478 204 W N 2.200 123.302 121.300 -0.329 0.000 2.284 204 W HA -0.232 4.425 4.660 -0.005 0.000 0.337 204 W C -1.317 175.235 176.519 0.055 0.000 1.322 204 W CA 1.914 59.038 57.345 -0.369 0.000 1.245 204 W CB -1.927 27.020 29.460 -0.854 0.000 1.141 204 W HN 0.167 nan 8.180 nan 0.000 0.465 205 P HA -0.182 nan 4.420 nan 0.000 0.216 205 P C 1.992 179.552 177.300 0.435 0.000 1.150 205 P CA 1.933 65.101 63.100 0.113 0.000 0.837 205 P CB -0.500 31.327 31.700 0.212 0.000 0.786 206 L N -1.244 120.269 121.223 0.484 0.000 2.042 206 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 206 L C 2.150 179.201 176.870 0.302 0.000 1.076 206 L CA 1.915 56.971 54.840 0.361 0.000 0.749 206 L CB -1.526 40.585 42.059 0.087 0.000 0.893 206 L HN -0.064 nan 8.230 nan 0.000 0.432 207 Y N -1.647 118.865 120.300 0.353 0.000 2.509 207 Y HA -0.099 4.447 4.550 -0.006 0.000 0.293 207 Y C 2.436 178.592 175.900 0.426 0.000 1.133 207 Y CA 0.907 59.212 58.100 0.341 0.000 1.283 207 Y CB -0.332 38.288 38.460 0.268 0.000 1.001 207 Y HN 0.185 nan 8.280 nan 0.000 0.555 208 M N -1.441 118.460 119.600 0.501 0.000 2.200 208 M HA -0.097 4.379 4.480 -0.007 0.000 0.265 208 M C -0.112 176.379 176.300 0.318 0.000 1.066 208 M CA 0.922 56.430 55.300 0.347 0.000 1.127 208 M CB -0.147 32.496 32.600 0.071 0.000 1.379 208 M HN 0.170 nan 8.290 nan 0.000 0.420 209 W N 1.283 122.693 121.300 0.182 0.000 2.161 209 W HA 0.230 4.886 4.660 -0.008 0.000 0.344 209 W C -1.931 174.424 176.519 -0.272 0.000 1.262 209 W CA -2.070 55.276 57.345 0.002 0.000 1.270 209 W CB -1.150 28.338 29.460 0.047 0.000 1.126 209 W HN -0.016 nan 8.180 nan 0.000 0.598 210 P HA 0.127 nan 4.420 nan 0.000 0.218 210 P C -0.130 176.874 177.300 -0.494 0.000 1.826 210 P CA 0.002 62.911 63.100 -0.319 0.000 0.946 210 P CB -0.619 30.881 31.700 -0.332 0.000 1.728 211 F N 0.223 120.269 119.950 0.161 0.000 2.721 211 F HA 0.237 4.762 4.527 -0.004 0.000 0.301 211 F C 1.132 176.961 175.800 0.047 0.000 1.096 211 F CA 0.004 58.060 58.000 0.094 0.000 1.308 211 F CB 0.221 39.277 39.000 0.092 0.000 1.086 211 F HN 0.113 nan 8.300 nan 0.000 0.587 212 Q N -1.110 118.747 119.800 0.095 0.000 3.036 212 Q HA 0.130 4.466 4.340 -0.007 0.000 0.201 212 Q C -1.427 174.457 176.000 -0.193 0.000 1.022 212 Q CA -1.201 54.599 55.803 -0.005 0.000 1.015 212 Q CB 0.313 29.059 28.738 0.013 0.000 2.190 212 Q HN -0.060 nan 8.270 nan 0.000 0.544 213 K N 1.618 121.865 120.400 -0.256 0.000 2.494 213 K HA 0.270 4.586 4.320 -0.007 0.000 0.273 213 K C -2.307 173.942 176.600 -0.585 0.000 0.970 213 K CA -0.386 55.550 56.287 -0.585 0.000 0.963 213 K CB -0.282 32.036 32.500 -0.302 0.000 0.913 213 K HN 0.418 nan 8.250 nan 0.000 0.502 214 P HA 0.101 nan 4.420 nan 0.000 0.286 214 P C -1.043 175.883 177.300 -0.625 0.000 1.261 214 P CA -0.670 61.977 63.100 -0.755 0.000 0.821 214 P CB 0.668 31.729 31.700 -1.066 0.000 1.013 215 N N 1.872 120.269 118.700 -0.506 0.000 2.402 215 N HA 0.008 4.744 4.740 -0.007 0.000 0.259 215 N C 0.329 175.552 175.510 -0.480 0.000 1.167 215 N CA 0.198 53.029 53.050 -0.365 0.000 0.949 215 N CB -0.313 38.031 38.487 -0.239 0.000 1.212 215 N HN 0.283 nan 8.380 nan 0.000 0.493 216 Y N 1.930 122.043 120.300 -0.311 0.000 2.293 216 Y HA -0.127 4.419 4.550 -0.006 0.000 0.291 216 Y C 2.277 177.945 175.900 -0.388 0.000 1.137 216 Y CA 1.322 59.199 58.100 -0.373 0.000 1.202 216 Y CB -0.117 38.237 38.460 -0.175 0.000 0.990 216 Y HN 0.469 nan 8.280 nan 0.000 0.537 217 T N -0.536 113.947 114.554 -0.118 0.000 2.788 217 T HA -0.238 4.107 4.350 -0.007 0.000 0.268 217 T C 1.734 176.321 174.700 -0.188 0.000 1.044 217 T CA 1.559 63.582 62.100 -0.130 0.000 1.139 217 T CB -0.226 68.594 68.868 -0.081 0.000 0.867 217 T HN 0.455 nan 8.240 nan 0.000 0.454 218 E N 0.756 120.820 120.200 -0.227 0.000 2.031 218 E HA -0.132 4.214 4.350 -0.007 0.000 0.193 218 E C 2.076 178.539 176.600 -0.229 0.000 0.994 218 E CA 1.164 57.453 56.400 -0.184 0.000 0.800 218 E CB -0.249 29.321 29.700 -0.216 0.000 0.752 218 E HN 0.503 nan 8.360 nan 0.000 0.447 219 I N 0.798 121.020 120.570 -0.580 0.000 2.252 219 I HA -0.253 3.913 4.170 -0.007 0.000 0.245 219 I C 2.788 178.587 176.117 -0.530 0.000 1.102 219 I CA 1.391 62.248 61.300 -0.738 0.000 1.385 219 I CB -0.371 36.906 38.000 -1.205 0.000 1.064 219 I HN 0.121 nan 8.210 nan 0.000 0.414 220 R N 1.257 121.385 120.500 -0.620 0.000 2.139 220 R HA -0.233 4.103 4.340 -0.007 0.000 0.243 220 R C 2.058 178.257 176.300 -0.167 0.000 1.145 220 R CA 1.698 57.561 56.100 -0.396 0.000 0.976 220 R CB -0.380 29.789 30.300 -0.218 0.000 0.866 220 R HN 0.432 nan 8.270 nan 0.000 0.449 221 Q N -1.160 118.522 119.800 -0.198 0.000 2.369 221 Q HA -0.114 4.222 4.340 -0.007 0.000 0.206 221 Q C 0.803 176.571 176.000 -0.386 0.000 0.963 221 Q CA 1.095 56.724 55.803 -0.290 0.000 0.894 221 Q CB 0.236 28.739 28.738 -0.390 0.000 0.965 221 Q HN 0.508 nan 8.270 nan 0.000 0.475 222 Y N -2.042 118.299 120.300 0.068 0.000 2.535 222 Y HA 0.126 4.673 4.550 -0.006 0.000 0.266 222 Y C 0.722 176.822 175.900 0.333 0.000 1.088 222 Y CA -0.349 57.876 58.100 0.208 0.000 1.285 222 Y CB 0.890 39.558 38.460 0.346 0.000 1.166 222 Y HN -0.033 nan 8.280 nan 0.000 0.525 223 c N 0.275 119.093 118.600 0.363 0.000 2.456 223 c HA 0.235 4.800 4.570 -0.007 0.000 0.325 223 c C 1.325 175.624 174.090 0.348 0.000 1.217 223 c CA -0.867 55.670 56.329 0.347 0.000 1.687 223 c CB 1.127 43.800 42.510 0.271 0.000 2.270 223 c HN 0.482 nan 8.230 nan 0.000 0.499 224 N N -0.006 118.818 118.700 0.206 0.000 2.354 224 N HA 0.014 4.750 4.740 -0.007 0.000 0.179 224 N C -0.306 175.296 175.510 0.153 0.000 1.021 224 N CA 0.877 53.994 53.050 0.112 0.000 0.887 224 N CB 0.105 38.572 38.487 -0.033 0.000 0.974 224 N HN 0.902 nan 8.380 nan 0.000 0.437 225 H N -2.883 116.402 119.070 0.358 0.000 2.987 225 H HA 0.462 5.014 4.556 -0.007 0.000 0.316 225 H C -1.927 173.594 175.328 0.322 0.000 1.380 225 H CA -1.623 54.498 56.048 0.120 0.000 1.160 225 H CB -0.084 29.692 29.762 0.024 0.000 1.865 225 H HN 0.137 nan 8.280 nan 0.000 0.521 226 W N -0.267 121.240 121.300 0.344 0.000 3.256 226 W HA 0.735 5.391 4.660 -0.007 0.000 0.324 226 W C -1.306 175.367 176.519 0.258 0.000 1.196 226 W CA -1.197 56.291 57.345 0.239 0.000 1.206 226 W CB 1.413 30.981 29.460 0.179 0.000 1.385 226 W HN 0.450 nan 8.180 nan 0.000 0.522 227 R N 2.365 123.107 120.500 0.403 0.000 2.308 227 R HA 0.237 4.573 4.340 -0.007 0.000 0.305 227 R C -0.120 176.396 176.300 0.360 0.000 1.053 227 R CA -0.290 55.983 56.100 0.288 0.000 0.957 227 R CB 1.295 31.724 30.300 0.215 0.000 1.022 227 R HN 0.673 nan 8.270 nan 0.000 0.461 228 N N 0.775 119.649 118.700 0.290 0.000 2.564 228 N HA 0.058 4.794 4.740 -0.007 0.000 0.202 228 N C -0.321 175.116 175.510 -0.122 0.000 1.052 228 N CA 0.502 53.776 53.050 0.373 0.000 0.872 228 N CB 0.220 39.069 38.487 0.604 0.000 1.303 228 N HN 0.328 nan 8.380 nan 0.000 0.440 229 F N 0.960 120.573 119.950 -0.563 0.000 2.639 229 F HA 0.733 5.256 4.527 -0.006 0.000 0.339 229 F C 0.390 175.900 175.800 -0.483 0.000 1.071 229 F CA -1.502 55.926 58.000 -0.953 0.000 0.994 229 F CB 0.504 38.758 39.000 -1.244 0.000 1.341 229 F HN 0.047 nan 8.300 nan 0.000 0.498 230 A N 1.642 123.576 122.820 -1.477 0.000 2.611 230 A HA -0.033 4.282 4.320 -0.007 0.000 0.374 230 A C -0.140 177.188 177.584 -0.427 0.000 1.346 230 A CA 0.642 52.099 52.037 -0.966 0.000 1.309 230 A CB -0.609 17.677 19.000 -1.190 0.000 1.177 230 A HN 0.711 nan 8.150 nan 0.000 0.573 231 D N -0.949 119.290 120.400 -0.267 0.000 2.283 231 D HA 0.425 5.061 4.640 -0.007 0.000 0.248 231 D C -0.170 176.117 176.300 -0.020 0.000 1.072 231 D CA -0.004 53.946 54.000 -0.083 0.000 0.929 231 D CB 1.355 42.144 40.800 -0.018 0.000 1.182 231 D HN 0.457 nan 8.370 nan 0.000 0.433 232 I N 1.136 121.743 120.570 0.062 0.000 2.472 232 I HA 0.090 4.256 4.170 -0.007 0.000 0.290 232 I C -0.399 175.760 176.117 0.069 0.000 1.016 232 I CA -0.246 61.104 61.300 0.083 0.000 1.348 232 I CB 0.772 38.847 38.000 0.124 0.000 1.417 232 I HN 0.381 nan 8.210 nan 0.000 0.521 233 D N 4.176 124.604 120.400 0.047 0.000 2.585 233 D HA 0.210 4.846 4.640 -0.007 0.000 0.254 233 D C -0.913 175.404 176.300 0.029 0.000 1.067 233 D CA -0.623 53.399 54.000 0.036 0.000 1.090 233 D CB 0.476 41.293 40.800 0.029 0.000 1.408 233 D HN 0.201 nan 8.370 nan 0.000 0.554 234 D N -0.206 120.211 120.400 0.028 0.000 2.662 234 D HA 0.207 4.843 4.640 -0.007 0.000 0.228 234 D C -0.796 175.539 176.300 0.059 0.000 1.093 234 D CA 0.250 54.273 54.000 0.038 0.000 1.075 234 D CB -0.776 40.064 40.800 0.066 0.000 1.122 234 D HN 0.431 nan 8.370 nan 0.000 0.475 235 S N 0.498 116.237 115.700 0.065 0.000 2.550 235 S HA 0.176 4.642 4.470 -0.007 0.000 0.270 235 S C 0.749 175.446 174.600 0.162 0.000 1.145 235 S CA -1.074 57.189 58.200 0.104 0.000 0.852 235 S CB 0.844 64.089 63.200 0.074 0.000 1.119 235 S HN 0.427 nan 8.310 nan 0.000 0.465 236 W N 2.211 123.509 121.300 -0.004 0.000 2.392 236 W HA -0.123 4.533 4.660 -0.007 0.000 0.279 236 W C 1.487 178.015 176.519 0.016 0.000 1.225 236 W CA 1.621 58.963 57.345 -0.005 0.000 1.233 236 W CB -0.092 29.363 29.460 -0.009 0.000 1.122 236 W HN 0.941 nan 8.180 nan 0.000 0.561 237 K N 0.841 121.180 120.400 -0.101 0.000 2.026 237 K HA -0.208 4.108 4.320 -0.007 0.000 0.208 237 K C 2.406 178.904 176.600 -0.170 0.000 1.048 237 K CA 2.235 58.409 56.287 -0.188 0.000 0.929 237 K CB -0.750 31.722 32.500 -0.046 0.000 0.713 237 K HN -0.060 nan 8.250 nan 0.000 0.439 238 S N 0.116 115.778 115.700 -0.064 0.000 2.354 238 S HA -0.143 4.323 4.470 -0.007 0.000 0.219 238 S C 1.886 176.477 174.600 -0.015 0.000 1.035 238 S CA 1.718 59.917 58.200 -0.002 0.000 1.037 238 S CB -0.391 62.828 63.200 0.031 0.000 0.956 238 S HN 0.371 nan 8.310 nan 0.000 0.428 239 I N 1.203 121.738 120.570 -0.059 0.000 2.118 239 I HA -0.275 3.891 4.170 -0.007 0.000 0.241 239 I C 2.552 178.532 176.117 -0.230 0.000 1.070 239 I CA 1.569 62.839 61.300 -0.050 0.000 1.327 239 I CB -0.334 37.667 38.000 0.002 0.000 1.034 239 I HN 0.290 nan 8.210 nan 0.000 0.405 240 K N 0.356 120.369 120.400 -0.646 0.000 2.059 240 K HA -0.268 4.048 4.320 -0.007 0.000 0.212 240 K C 2.258 178.712 176.600 -0.243 0.000 1.050 240 K CA 2.233 58.148 56.287 -0.621 0.000 0.927 240 K CB -0.358 31.689 32.500 -0.754 0.000 0.714 240 K HN 0.431 nan 8.250 nan 0.000 0.447 241 S N 0.444 116.055 115.700 -0.149 0.000 2.436 241 S HA -0.055 4.411 4.470 -0.007 0.000 0.228 241 S C 1.967 176.523 174.600 -0.074 0.000 1.014 241 S CA 0.644 58.818 58.200 -0.042 0.000 0.950 241 S CB -0.279 62.970 63.200 0.080 0.000 0.784 241 S HN 0.216 nan 8.310 nan 0.000 0.504 242 I N 1.236 121.831 120.570 0.043 0.000 2.252 242 I HA -0.087 4.079 4.170 -0.007 0.000 0.245 242 I C 2.493 178.613 176.117 0.004 0.000 1.102 242 I CA 0.984 62.302 61.300 0.031 0.000 1.385 242 I CB -0.310 37.830 38.000 0.233 0.000 1.064 242 I HN 0.290 nan 8.210 nan 0.000 0.414 243 L N 0.234 121.473 121.223 0.027 0.000 2.017 243 L HA -0.247 4.089 4.340 -0.007 0.000 0.208 243 L C 2.105 179.070 176.870 0.160 0.000 1.073 243 L CA 1.461 56.339 54.840 0.064 0.000 0.745 243 L CB -0.693 41.364 42.059 -0.003 0.000 0.894 243 L HN 0.287 nan 8.230 nan 0.000 0.432 244 D N -1.253 119.180 120.400 0.055 0.000 2.218 244 D HA -0.223 4.413 4.640 -0.007 0.000 0.204 244 D C 1.695 178.000 176.300 0.008 0.000 0.976 244 D CA 1.046 55.071 54.000 0.043 0.000 0.853 244 D CB -0.028 40.751 40.800 -0.035 0.000 0.939 244 D HN 0.466 nan 8.370 nan 0.000 0.481 245 W N 1.017 122.134 121.300 -0.305 0.000 2.580 245 W HA -0.072 4.584 4.660 -0.007 0.000 0.287 245 W C 2.166 178.560 176.519 -0.209 0.000 1.175 245 W CA 1.203 58.287 57.345 -0.436 0.000 1.409 245 W CB -0.368 28.375 29.460 -1.195 0.000 1.101 245 W HN -0.245 nan 8.180 nan 0.000 0.558 246 T N 0.074 114.682 114.554 0.091 0.000 2.737 246 T HA -0.299 4.047 4.350 -0.007 0.000 0.269 246 T C 1.912 176.557 174.700 -0.092 0.000 1.040 246 T CA 1.935 64.035 62.100 -0.000 0.000 1.142 246 T CB -0.890 68.087 68.868 0.180 0.000 0.861 246 T HN 0.221 nan 8.240 nan 0.000 0.456 247 S N 0.461 116.178 115.700 0.030 0.000 2.348 247 S HA -0.073 4.393 4.470 -0.007 0.000 0.221 247 S C 1.532 176.052 174.600 -0.133 0.000 1.033 247 S CA 0.877 59.037 58.200 -0.066 0.000 1.010 247 S CB -0.519 62.725 63.200 0.073 0.000 0.891 247 S HN 0.497 nan 8.310 nan 0.000 0.442 248 F N 1.909 121.681 119.950 -0.297 0.000 2.771 248 F HA 0.277 4.800 4.527 -0.007 0.000 0.299 248 F C 1.140 176.711 175.800 -0.381 0.000 1.177 248 F CA 0.585 58.403 58.000 -0.305 0.000 1.450 248 F CB 0.101 38.918 39.000 -0.305 0.000 1.114 248 F HN 0.226 nan 8.300 nan 0.000 0.587 249 N N 0.113 118.565 118.700 -0.413 0.000 2.387 249 N HA 0.011 4.747 4.740 -0.007 0.000 0.259 249 N C 1.089 176.398 175.510 -0.335 0.000 1.369 249 N CA 0.190 52.963 53.050 -0.461 0.000 0.867 249 N CB 0.392 38.401 38.487 -0.798 0.000 1.341 249 N HN 0.499 nan 8.380 nan 0.000 0.495 250 Q N 0.325 119.959 119.800 -0.277 0.000 2.049 250 Q HA -0.070 4.266 4.340 -0.007 0.000 0.198 250 Q C 0.883 176.782 176.000 -0.168 0.000 0.971 250 Q CA 1.108 56.794 55.803 -0.197 0.000 0.833 250 Q CB -0.227 28.415 28.738 -0.159 0.000 0.896 250 Q HN 0.001 nan 8.270 nan 0.000 0.434 251 E N 1.524 121.619 120.200 -0.175 0.000 2.086 251 E HA -0.228 4.118 4.350 -0.007 0.000 0.205 251 E C 1.977 178.508 176.600 -0.115 0.000 1.027 251 E CA 1.724 58.040 56.400 -0.140 0.000 0.830 251 E CB -0.279 29.340 29.700 -0.135 0.000 0.751 251 E HN 0.286 nan 8.360 nan 0.000 0.456 252 R N -0.266 120.168 120.500 -0.110 0.000 2.140 252 R HA -0.205 4.131 4.340 -0.007 0.000 0.250 252 R C 2.216 178.396 176.300 -0.199 0.000 1.150 252 R CA 2.141 58.194 56.100 -0.079 0.000 0.966 252 R CB -0.385 29.916 30.300 0.003 0.000 0.869 252 R HN 0.465 nan 8.270 nan 0.000 0.445 253 I N -5.248 115.181 120.570 -0.236 0.000 4.624 253 I HA 0.107 4.272 4.170 -0.007 0.000 0.327 253 I C 1.649 177.697 176.117 -0.115 0.000 1.295 253 I CA -0.070 61.038 61.300 -0.321 0.000 1.267 253 I CB 0.193 37.969 38.000 -0.374 0.000 1.249 253 I HN -0.186 nan 8.210 nan 0.000 0.440 254 V N 1.917 121.786 119.914 -0.076 0.000 2.515 254 V HA -0.203 3.913 4.120 -0.007 0.000 0.250 254 V C 2.072 178.173 176.094 0.012 0.000 1.058 254 V CA 2.586 64.883 62.300 -0.004 0.000 1.064 254 V CB -0.261 31.565 31.823 0.005 0.000 0.675 254 V HN 0.423 nan 8.190 nan 0.000 0.461 255 D N -0.272 120.115 120.400 -0.022 0.000 2.123 255 D HA -0.108 4.527 4.640 -0.007 0.000 0.200 255 D C 2.086 178.392 176.300 0.009 0.000 0.976 255 D CA 1.763 55.754 54.000 -0.016 0.000 0.831 255 D CB -0.097 40.679 40.800 -0.040 0.000 0.974 255 D HN 0.487 nan 8.370 nan 0.000 0.469 256 V N -0.970 118.960 119.914 0.027 0.000 2.626 256 V HA 0.123 4.239 4.120 -0.007 0.000 0.252 256 V C 1.237 177.391 176.094 0.100 0.000 1.067 256 V CA 0.661 63.001 62.300 0.066 0.000 1.081 256 V CB -1.396 30.497 31.823 0.118 0.000 0.686 256 V HN 0.154 nan 8.190 nan 0.000 0.468 257 A N 0.390 123.276 122.820 0.111 0.000 2.445 257 A HA 0.649 4.965 4.320 -0.007 0.000 0.242 257 A C 0.599 178.163 177.584 -0.033 0.000 1.075 257 A CA 0.742 52.828 52.037 0.083 0.000 0.777 257 A CB -0.342 18.743 19.000 0.142 0.000 1.013 257 A HN 1.488 nan 8.150 nan 0.000 0.493 258 G N 0.667 109.290 108.800 -0.295 0.000 2.328 258 G HA2 0.478 4.434 3.960 -0.007 0.000 0.295 258 G HA3 0.478 4.434 3.960 -0.007 0.000 0.295 258 G C -3.548 170.873 174.900 -0.799 0.000 1.413 258 G CA -0.815 44.079 45.100 -0.342 0.000 0.817 258 G HN 0.497 nan 8.290 nan 0.000 0.546 259 P HA 0.294 nan 4.420 nan 0.000 0.262 259 P C 1.103 178.175 177.300 -0.379 0.000 1.182 259 P CA 2.273 65.169 63.100 -0.340 0.000 0.761 259 P CB 0.837 32.511 31.700 -0.043 0.000 0.795 260 G N 2.194 110.784 108.800 -0.350 0.000 2.205 260 G HA2 -0.124 3.832 3.960 -0.007 0.000 0.261 260 G HA3 -0.124 3.832 3.960 -0.007 0.000 0.261 260 G C 0.409 175.153 174.900 -0.259 0.000 0.980 260 G CA -0.192 44.799 45.100 -0.182 0.000 0.632 260 G HN 0.950 nan 8.290 nan 0.000 0.533 261 G N -0.678 107.745 108.800 -0.628 0.000 2.564 261 G HA2 0.508 4.464 3.960 -0.007 0.000 0.282 261 G HA3 0.508 4.464 3.960 -0.007 0.000 0.282 261 G C -0.598 173.962 174.900 -0.565 0.000 1.469 261 G CA -0.498 44.473 45.100 -0.216 0.000 1.185 261 G HN 0.436 nan 8.290 nan 0.000 0.585 262 W N 1.259 122.393 121.300 -0.276 0.000 2.639 262 W HA 0.490 5.145 4.660 -0.007 0.000 0.347 262 W C 0.164 175.961 176.519 -1.203 0.000 1.067 262 W CA -1.178 55.865 57.345 -0.503 0.000 1.218 262 W CB 1.353 30.664 29.460 -0.249 0.000 1.393 262 W HN 0.211 nan 8.180 nan 0.000 0.557 263 N N 2.116 120.521 118.700 -0.492 0.000 2.513 263 N HA 0.015 4.750 4.740 -0.007 0.000 0.268 263 N C -1.074 174.256 175.510 -0.300 0.000 1.180 263 N CA 0.202 52.939 53.050 -0.522 0.000 0.948 263 N CB 0.877 39.279 38.487 -0.141 0.000 1.083 263 N HN 0.377 nan 8.380 nan 0.000 0.455 264 D N 2.107 122.363 120.400 -0.239 0.000 2.461 264 D HA 0.288 4.923 4.640 -0.007 0.000 0.240 264 D C -2.032 174.258 176.300 -0.017 0.000 1.094 264 D CA -2.024 51.914 54.000 -0.102 0.000 0.868 264 D CB 1.420 42.208 40.800 -0.019 0.000 1.062 264 D HN 0.233 nan 8.370 nan 0.000 0.530 265 P HA 0.205 nan 4.420 nan 0.000 0.255 265 P C -0.523 176.878 177.300 0.169 0.000 1.248 265 P CA 0.008 63.062 63.100 -0.077 0.000 0.807 265 P CB 0.420 31.798 31.700 -0.536 0.000 1.150 266 D N -1.529 119.013 120.400 0.236 0.000 10.436 266 D HA -0.089 4.546 4.640 -0.007 0.000 0.350 266 D C -0.213 176.352 176.300 0.442 0.000 3.107 266 D CA -0.099 54.081 54.000 0.301 0.000 2.566 266 D CB -0.852 40.089 40.800 0.235 0.000 1.256 266 D HN -0.120 nan 8.370 nan 0.000 0.964 267 M N 0.526 120.285 119.600 0.265 0.000 2.207 267 M HA 0.263 4.739 4.480 -0.007 0.000 0.311 267 M C 0.490 176.808 176.300 0.029 0.000 1.127 267 M CA -0.083 55.330 55.300 0.187 0.000 1.181 267 M CB 0.130 32.784 32.600 0.091 0.000 1.409 267 M HN 0.244 nan 8.290 nan 0.000 0.461 268 L N 1.969 123.160 121.223 -0.054 0.000 2.278 268 L HA 0.149 4.485 4.340 -0.007 0.000 0.287 268 L C 0.867 177.632 176.870 -0.175 0.000 1.072 268 L CA -0.619 54.081 54.840 -0.234 0.000 0.819 268 L CB 0.791 42.755 42.059 -0.159 0.000 1.176 268 L HN 0.702 nan 8.230 nan 0.000 0.435 269 V N 1.426 121.215 119.914 -0.208 0.000 3.596 269 V HA 0.224 4.340 4.120 -0.007 0.000 0.289 269 V C 0.962 176.969 176.094 -0.144 0.000 1.336 269 V CA -0.220 61.991 62.300 -0.148 0.000 1.137 269 V CB -0.593 31.162 31.823 -0.113 0.000 0.966 269 V HN 0.507 nan 8.190 nan 0.000 0.428 270 I N 2.438 122.918 120.570 -0.150 0.000 2.710 270 I HA 0.430 4.596 4.170 -0.007 0.000 0.286 270 I C 1.503 177.573 176.117 -0.079 0.000 1.181 270 I CA 1.581 62.819 61.300 -0.104 0.000 1.430 270 I CB 0.482 38.433 38.000 -0.082 0.000 1.367 270 I HN 0.487 nan 8.210 nan 0.000 0.577 271 G N 4.252 113.006 108.800 -0.076 0.000 2.352 271 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.204 271 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.204 271 G C 0.454 175.196 174.900 -0.263 0.000 1.004 271 G CA -0.283 44.759 45.100 -0.096 0.000 0.648 271 G HN 0.547 nan 8.290 nan 0.000 0.491 272 N N -0.137 118.343 118.700 -0.366 0.000 2.178 272 N HA 0.607 5.343 4.740 -0.007 0.000 0.255 272 N C 0.929 175.914 175.510 -0.876 0.000 1.245 272 N CA 0.732 53.284 53.050 -0.830 0.000 0.893 272 N CB -0.423 37.733 38.487 -0.551 0.000 1.211 272 N HN 0.174 nan 8.380 nan 0.000 0.383 273 F N -0.986 118.949 119.950 -0.026 0.000 2.834 273 F HA 0.422 4.945 4.527 -0.007 0.000 0.332 273 F C 2.004 177.800 175.800 -0.008 0.000 1.056 273 F CA -0.337 57.651 58.000 -0.019 0.000 1.178 273 F CB -0.275 38.703 39.000 -0.037 0.000 1.037 273 F HN 0.355 nan 8.300 nan 0.000 0.580 274 G N 1.046 109.936 108.800 0.149 0.000 2.426 274 G HA2 0.161 4.117 3.960 -0.007 0.000 0.214 274 G HA3 0.161 4.117 3.960 -0.007 0.000 0.214 274 G C 0.582 175.531 174.900 0.083 0.000 1.156 274 G CA 0.268 45.434 45.100 0.111 0.000 0.802 274 G HN 0.075 nan 8.290 nan 0.000 0.534 275 L N 1.482 122.735 121.223 0.050 0.000 2.334 275 L HA 0.469 4.805 4.340 -0.007 0.000 0.275 275 L C 0.782 177.656 176.870 0.007 0.000 1.036 275 L CA -0.857 54.001 54.840 0.030 0.000 0.807 275 L CB 1.982 44.045 42.059 0.008 0.000 1.231 275 L HN 0.168 nan 8.230 nan 0.000 0.438 276 S N 0.960 116.639 115.700 -0.034 0.000 2.661 276 S HA 0.084 4.550 4.470 -0.007 0.000 0.265 276 S C 0.886 175.502 174.600 0.027 0.000 1.225 276 S CA -0.638 57.559 58.200 -0.004 0.000 0.986 276 S CB 0.705 63.873 63.200 -0.053 0.000 1.008 276 S HN 0.891 nan 8.310 nan 0.000 0.565 277 W N 1.789 123.037 121.300 -0.086 0.000 2.332 277 W HA -0.208 4.448 4.660 -0.007 0.000 0.321 277 W C 1.563 178.025 176.519 -0.095 0.000 1.219 277 W CA 1.904 59.205 57.345 -0.075 0.000 1.277 277 W CB -0.901 28.525 29.460 -0.056 0.000 1.161 277 W HN 0.739 nan 8.180 nan 0.000 0.476 278 N N 0.691 119.236 118.700 -0.258 0.000 2.272 278 N HA -0.223 4.512 4.740 -0.007 0.000 0.185 278 N C 1.695 176.946 175.510 -0.430 0.000 1.014 278 N CA 1.777 54.572 53.050 -0.425 0.000 0.870 278 N CB -0.491 37.855 38.487 -0.234 0.000 0.975 278 N HN 0.510 nan 8.380 nan 0.000 0.433 279 Q N 0.802 120.369 119.800 -0.389 0.000 2.123 279 Q HA -0.049 4.287 4.340 -0.007 0.000 0.199 279 Q C 1.948 177.812 176.000 -0.227 0.000 0.966 279 Q CA 0.931 56.505 55.803 -0.382 0.000 0.845 279 Q CB 0.062 28.577 28.738 -0.372 0.000 0.907 279 Q HN 0.407 nan 8.270 nan 0.000 0.439 280 Q N -0.198 119.453 119.800 -0.248 0.000 2.124 280 Q HA -0.146 4.190 4.340 -0.007 0.000 0.202 280 Q C 2.308 178.094 176.000 -0.356 0.000 0.977 280 Q CA 1.638 57.293 55.803 -0.247 0.000 0.850 280 Q CB -0.241 28.390 28.738 -0.178 0.000 0.901 280 Q HN 0.388 nan 8.270 nan 0.000 0.429 281 V N -0.572 119.003 119.914 -0.564 0.000 2.358 281 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 281 V C 1.863 177.787 176.094 -0.284 0.000 1.047 281 V CA 2.298 64.288 62.300 -0.518 0.000 1.035 281 V CB -0.940 30.460 31.823 -0.705 0.000 0.658 281 V HN 0.307 nan 8.190 nan 0.000 0.452 282 T N 0.016 114.427 114.554 -0.237 0.000 2.685 282 T HA -0.312 4.034 4.350 -0.007 0.000 0.268 282 T C 1.889 176.558 174.700 -0.053 0.000 1.034 282 T CA 2.462 64.504 62.100 -0.097 0.000 1.149 282 T CB -0.387 68.488 68.868 0.013 0.000 0.860 282 T HN 0.696 nan 8.240 nan 0.000 0.449 283 Q N -0.251 119.475 119.800 -0.123 0.000 2.020 283 Q HA -0.051 4.284 4.340 -0.007 0.000 0.198 283 Q C 2.373 178.287 176.000 -0.144 0.000 0.974 283 Q CA 1.358 57.017 55.803 -0.241 0.000 0.829 283 Q CB -0.169 28.275 28.738 -0.489 0.000 0.894 283 Q HN 0.438 nan 8.270 nan 0.000 0.433 284 M N 0.179 119.687 119.600 -0.154 0.000 2.132 284 M HA -0.098 4.378 4.480 -0.007 0.000 0.263 284 M C 1.880 178.187 176.300 0.011 0.000 1.065 284 M CA 1.806 57.064 55.300 -0.069 0.000 1.122 284 M CB -0.312 32.240 32.600 -0.080 0.000 1.365 284 M HN 0.216 nan 8.290 nan 0.000 0.411 285 A N -0.057 122.743 122.820 -0.033 0.000 1.865 285 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 285 A C 2.040 179.629 177.584 0.008 0.000 1.191 285 A CA 1.909 53.932 52.037 -0.024 0.000 0.623 285 A CB -1.131 17.829 19.000 -0.066 0.000 0.826 285 A HN 0.522 nan 8.150 nan 0.000 0.444 286 L N -1.936 119.300 121.223 0.021 0.000 2.291 286 L HA -0.097 4.239 4.340 -0.007 0.000 0.214 286 L C 2.342 179.286 176.870 0.124 0.000 1.120 286 L CA 0.803 55.626 54.840 -0.029 0.000 0.799 286 L CB -0.349 41.576 42.059 -0.223 0.000 0.925 286 L HN 0.589 nan 8.230 nan 0.000 0.446 287 W N -0.839 120.388 121.300 -0.122 0.000 2.425 287 W HA -0.135 4.521 4.660 -0.007 0.000 0.277 287 W C 2.354 178.821 176.519 -0.086 0.000 1.231 287 W CA 0.532 57.826 57.345 -0.085 0.000 1.248 287 W CB -0.007 29.418 29.460 -0.058 0.000 1.117 287 W HN 0.234 nan 8.180 nan 0.000 0.568 288 A N 0.549 123.441 122.820 0.119 0.000 1.854 288 A HA -0.164 4.152 4.320 -0.007 0.000 0.214 288 A C 1.753 179.336 177.584 -0.001 0.000 1.192 288 A CA 1.219 53.272 52.037 0.027 0.000 0.611 288 A CB -0.989 18.024 19.000 0.022 0.000 0.832 288 A HN 0.030 nan 8.150 nan 0.000 0.442 289 I N -0.007 120.571 120.570 0.013 0.000 2.185 289 I HA -0.303 3.863 4.170 -0.007 0.000 0.246 289 I C 2.398 178.535 176.117 0.034 0.000 1.088 289 I CA 1.727 63.048 61.300 0.034 0.000 1.347 289 I CB -1.202 36.836 38.000 0.064 0.000 1.041 289 I HN 0.380 nan 8.210 nan 0.000 0.415 290 M N -0.037 119.549 119.600 -0.023 0.000 2.686 290 M HA 0.049 4.525 4.480 -0.007 0.000 0.246 290 M C 1.082 177.339 176.300 -0.073 0.000 1.096 290 M CA 0.617 55.880 55.300 -0.061 0.000 1.076 290 M CB -0.253 32.200 32.600 -0.245 0.000 1.504 290 M HN 0.340 nan 8.290 nan 0.000 0.524 291 A N 1.185 123.953 122.820 -0.086 0.000 2.596 291 A HA -0.105 4.211 4.320 -0.007 0.000 0.300 291 A C 0.476 177.891 177.584 -0.281 0.000 1.495 291 A CA 0.682 52.614 52.037 -0.176 0.000 0.769 291 A CB -2.031 16.956 19.000 -0.021 0.000 1.047 291 A HN 0.632 nan 8.150 nan 0.000 0.436 292 A N -0.104 122.554 122.820 -0.269 0.000 2.293 292 A HA 0.765 5.080 4.320 -0.007 0.000 0.302 292 A C -1.913 175.483 177.584 -0.313 0.000 1.119 292 A CA -1.634 50.231 52.037 -0.287 0.000 0.823 292 A CB 0.297 19.087 19.000 -0.350 0.000 1.097 292 A HN 0.364 nan 8.150 nan 0.000 0.491 293 P HA 0.254 nan 4.420 nan 0.000 0.269 293 P C -0.947 176.277 177.300 -0.127 0.000 1.215 293 P CA 0.134 63.026 63.100 -0.346 0.000 0.780 293 P CB 0.381 31.846 31.700 -0.392 0.000 0.898 294 L N 2.974 124.053 121.223 -0.240 0.000 2.408 294 L HA 0.400 4.736 4.340 -0.007 0.000 0.257 294 L C -0.694 176.164 176.870 -0.020 0.000 1.053 294 L CA -0.264 54.577 54.840 0.002 0.000 0.922 294 L CB -0.076 42.018 42.059 0.059 0.000 1.261 294 L HN 0.307 nan 8.230 nan 0.000 0.458 295 F N 2.398 122.448 119.950 0.166 0.000 2.361 295 F HA 0.464 4.987 4.527 -0.006 0.000 0.364 295 F C 0.627 176.439 175.800 0.021 0.000 1.117 295 F CA -0.576 57.503 58.000 0.132 0.000 1.071 295 F CB 1.530 40.579 39.000 0.081 0.000 1.188 295 F HN 0.311 nan 8.300 nan 0.000 0.464 296 M N 2.296 121.958 119.600 0.104 0.000 2.233 296 M HA 0.201 4.676 4.480 -0.007 0.000 0.350 296 M C 0.272 176.375 176.300 -0.329 0.000 1.176 296 M CA 0.098 55.339 55.300 -0.098 0.000 1.150 296 M CB 0.919 33.417 32.600 -0.170 0.000 1.530 296 M HN 0.437 nan 8.290 nan 0.000 0.459 297 S N 3.500 119.038 115.700 -0.269 0.000 2.532 297 S HA 0.516 4.982 4.470 -0.007 0.000 0.256 297 S C -1.181 173.318 174.600 -0.169 0.000 1.298 297 S CA -0.747 57.240 58.200 -0.355 0.000 1.166 297 S CB -0.256 62.815 63.200 -0.215 0.000 1.022 297 S HN 0.854 nan 8.310 nan 0.000 0.480 298 N N 1.746 120.436 118.700 -0.016 0.000 3.106 298 N HA 0.303 5.039 4.740 -0.007 0.000 0.253 298 N C -2.102 173.641 175.510 0.388 0.000 1.506 298 N CA -0.780 52.319 53.050 0.081 0.000 0.876 298 N CB 0.567 39.045 38.487 -0.016 0.000 1.452 298 N HN 0.200 nan 8.380 nan 0.000 0.542 299 D N 0.626 121.171 120.400 0.242 0.000 2.467 299 D HA 0.255 4.890 4.640 -0.007 0.000 0.220 299 D C 0.544 176.957 176.300 0.188 0.000 1.103 299 D CA -0.464 53.747 54.000 0.352 0.000 0.886 299 D CB 0.474 41.469 40.800 0.325 0.000 1.025 299 D HN 0.421 nan 8.370 nan 0.000 0.514 300 L N 3.640 124.904 121.223 0.068 0.000 2.349 300 L HA -0.095 4.241 4.340 -0.007 0.000 0.220 300 L C 2.218 179.104 176.870 0.027 0.000 1.130 300 L CA 1.308 56.119 54.840 -0.048 0.000 0.791 300 L CB -0.457 41.407 42.059 -0.325 0.000 0.918 300 L HN 0.368 nan 8.230 nan 0.000 0.444 301 R N -1.578 118.931 120.500 0.015 0.000 2.153 301 R HA 0.035 4.370 4.340 -0.007 0.000 0.218 301 R C -0.173 175.957 176.300 -0.284 0.000 1.072 301 R CA 0.589 56.618 56.100 -0.119 0.000 0.990 301 R CB -0.100 30.114 30.300 -0.143 0.000 0.889 301 R HN 0.404 nan 8.270 nan 0.000 0.452 302 H N -0.426 118.689 119.070 0.074 0.000 3.092 302 H HA 0.429 4.980 4.556 -0.007 0.000 0.308 302 H C -1.363 173.994 175.328 0.049 0.000 1.047 302 H CA -0.553 55.534 56.048 0.064 0.000 1.466 302 H CB 1.355 31.158 29.762 0.069 0.000 1.597 302 H HN -0.001 nan 8.280 nan 0.000 0.512 303 I N 2.182 122.840 120.570 0.147 0.000 2.548 303 I HA 0.301 4.467 4.170 -0.007 0.000 0.287 303 I C -0.187 175.987 176.117 0.095 0.000 1.103 303 I CA -0.613 60.755 61.300 0.114 0.000 1.049 303 I CB 1.206 39.309 38.000 0.171 0.000 1.232 303 I HN 0.707 nan 8.210 nan 0.000 0.429 304 S N 7.186 122.924 115.700 0.064 0.000 2.554 304 S HA 0.137 4.603 4.470 -0.007 0.000 0.290 304 S C -1.924 172.706 174.600 0.050 0.000 1.309 304 S CA -0.360 57.868 58.200 0.047 0.000 1.047 304 S CB 0.444 63.664 63.200 0.033 0.000 0.828 304 S HN 0.604 nan 8.310 nan 0.000 0.509 305 P HA -0.014 nan 4.420 nan 0.000 0.235 305 P C 1.375 178.675 177.300 0.000 0.000 1.177 305 P CA 0.559 63.664 63.100 0.007 0.000 0.785 305 P CB -0.053 31.637 31.700 -0.016 0.000 0.885 306 Q N 0.295 120.086 119.800 -0.015 0.000 2.378 306 Q HA 0.025 4.361 4.340 -0.007 0.000 0.205 306 Q C 1.626 177.700 176.000 0.123 0.000 0.954 306 Q CA 1.211 57.001 55.803 -0.021 0.000 0.901 306 Q CB -0.538 28.081 28.738 -0.198 0.000 0.981 306 Q HN 0.108 nan 8.270 nan 0.000 0.483 307 A N 1.655 124.556 122.820 0.135 0.000 1.929 307 A HA -0.110 4.206 4.320 -0.007 0.000 0.216 307 A C 2.138 179.836 177.584 0.190 0.000 1.176 307 A CA 1.256 53.406 52.037 0.189 0.000 0.628 307 A CB -0.400 18.683 19.000 0.138 0.000 0.816 307 A HN 0.379 nan 8.150 nan 0.000 0.444 308 K N -0.039 120.452 120.400 0.152 0.000 2.032 308 K HA -0.136 4.179 4.320 -0.007 0.000 0.209 308 K C 2.179 178.779 176.600 -0.000 0.000 1.048 308 K CA 1.240 57.572 56.287 0.074 0.000 0.927 308 K CB -0.383 32.092 32.500 -0.041 0.000 0.712 308 K HN 0.361 nan 8.250 nan 0.000 0.441 309 A N 1.966 124.803 122.820 0.028 0.000 1.852 309 A HA -0.266 4.050 4.320 -0.007 0.000 0.217 309 A C 2.137 179.786 177.584 0.108 0.000 1.215 309 A CA 1.952 54.017 52.037 0.047 0.000 0.641 309 A CB -1.165 17.871 19.000 0.060 0.000 0.838 309 A HN 0.446 nan 8.150 nan 0.000 0.450 310 L N -0.789 120.552 121.223 0.197 0.000 1.976 310 L HA -0.258 4.077 4.340 -0.007 0.000 0.223 310 L C 2.613 179.569 176.870 0.143 0.000 1.081 310 L CA 2.234 57.181 54.840 0.179 0.000 0.784 310 L CB -0.479 41.688 42.059 0.180 0.000 0.896 310 L HN 0.509 nan 8.230 nan 0.000 0.438 311 L N -0.920 120.410 121.223 0.179 0.000 2.450 311 L HA -0.265 4.071 4.340 -0.007 0.000 0.225 311 L C 2.005 179.080 176.870 0.341 0.000 1.145 311 L CA 1.143 56.142 54.840 0.266 0.000 0.801 311 L CB -0.199 42.079 42.059 0.364 0.000 0.924 311 L HN 0.512 nan 8.230 nan 0.000 0.447 312 Q N -1.929 117.983 119.800 0.187 0.000 2.189 312 Q HA 0.050 4.385 4.340 -0.007 0.000 0.223 312 Q C -0.011 176.035 176.000 0.077 0.000 0.828 312 Q CA -0.344 55.540 55.803 0.134 0.000 0.967 312 Q CB 0.635 29.346 28.738 -0.046 0.000 1.139 312 Q HN 0.214 nan 8.270 nan 0.000 0.497 313 D N 1.616 122.065 120.400 0.081 0.000 2.554 313 D HA -0.094 4.542 4.640 -0.007 0.000 0.251 313 D C 0.655 176.979 176.300 0.041 0.000 1.213 313 D CA 0.429 54.463 54.000 0.057 0.000 0.900 313 D CB 0.967 41.806 40.800 0.065 0.000 1.135 313 D HN -0.150 nan 8.370 nan 0.000 0.522 314 K N 3.241 123.655 120.400 0.024 0.000 1.991 314 K HA -0.130 4.186 4.320 -0.007 0.000 0.212 314 K C 1.480 178.085 176.600 0.009 0.000 1.049 314 K CA 1.339 57.632 56.287 0.010 0.000 0.932 314 K CB -0.306 32.197 32.500 0.005 0.000 0.717 314 K HN 0.540 nan 8.250 nan 0.000 0.441 315 D N 0.162 120.571 120.400 0.016 0.000 2.104 315 D HA -0.149 4.487 4.640 -0.007 0.000 0.194 315 D C 1.984 178.294 176.300 0.016 0.000 0.994 315 D CA 1.368 55.379 54.000 0.017 0.000 0.830 315 D CB -0.261 40.555 40.800 0.027 0.000 0.959 315 D HN -0.053 nan 8.370 nan 0.000 0.452 316 V N 1.783 121.710 119.914 0.022 0.000 2.295 316 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 316 V C 2.648 178.746 176.094 0.006 0.000 1.049 316 V CA 1.165 63.476 62.300 0.019 0.000 1.024 316 V CB -0.443 31.396 31.823 0.026 0.000 0.648 316 V HN 0.163 nan 8.190 nan 0.000 0.447 317 I N 0.543 121.115 120.570 0.003 0.000 2.163 317 I HA -0.292 3.874 4.170 -0.007 0.000 0.243 317 I C 2.735 178.822 176.117 -0.050 0.000 1.085 317 I CA 1.559 62.840 61.300 -0.032 0.000 1.347 317 I CB -0.698 37.272 38.000 -0.049 0.000 1.044 317 I HN 0.311 nan 8.210 nan 0.000 0.408 318 A N 1.284 124.085 122.820 -0.032 0.000 1.927 318 A HA -0.242 4.074 4.320 -0.007 0.000 0.220 318 A C 2.279 179.845 177.584 -0.031 0.000 1.185 318 A CA 1.878 53.897 52.037 -0.030 0.000 0.639 318 A CB -0.933 18.059 19.000 -0.013 0.000 0.820 318 A HN 0.450 nan 8.150 nan 0.000 0.451 319 I N -0.155 120.403 120.570 -0.020 0.000 2.179 319 I HA -0.275 3.891 4.170 -0.007 0.000 0.242 319 I C 2.548 178.639 176.117 -0.045 0.000 1.088 319 I CA 1.685 62.973 61.300 -0.019 0.000 1.357 319 I CB -0.797 37.203 38.000 0.000 0.000 1.051 319 I HN 0.516 nan 8.210 nan 0.000 0.409 320 N N 1.247 119.912 118.700 -0.059 0.000 2.104 320 N HA -0.223 4.513 4.740 -0.007 0.000 0.190 320 N C 1.582 176.994 175.510 -0.164 0.000 1.024 320 N CA 1.497 54.481 53.050 -0.108 0.000 0.853 320 N CB 0.022 38.447 38.487 -0.104 0.000 1.008 320 N HN 0.390 nan 8.380 nan 0.000 0.424 321 Q N 0.983 120.706 119.800 -0.129 0.000 2.322 321 Q HA 0.024 4.360 4.340 -0.007 0.000 0.203 321 Q C -0.595 175.365 176.000 -0.067 0.000 0.923 321 Q CA -0.101 55.627 55.803 -0.126 0.000 0.949 321 Q CB -0.603 28.072 28.738 -0.104 0.000 1.039 321 Q HN 0.409 nan 8.270 nan 0.000 0.496 322 D N 2.062 122.431 120.400 -0.052 0.000 2.487 322 D HA -0.052 4.584 4.640 -0.007 0.000 0.243 322 D C -1.257 175.050 176.300 0.011 0.000 1.154 322 D CA -0.984 53.004 54.000 -0.021 0.000 0.876 322 D CB 1.044 41.827 40.800 -0.027 0.000 1.161 322 D HN -0.027 nan 8.370 nan 0.000 0.478 323 P HA -0.126 nan 4.420 nan 0.000 0.225 323 P C 1.628 178.967 177.300 0.065 0.000 1.148 323 P CA 0.502 63.631 63.100 0.048 0.000 0.779 323 P CB 0.235 31.954 31.700 0.032 0.000 0.780 324 L N -0.399 120.849 121.223 0.041 0.000 2.005 324 L HA -0.040 4.296 4.340 -0.007 0.000 0.207 324 L C 1.803 178.724 176.870 0.084 0.000 1.072 324 L CA 2.177 57.038 54.840 0.034 0.000 0.744 324 L CB -0.978 41.074 42.059 -0.013 0.000 0.895 324 L HN 0.229 nan 8.230 nan 0.000 0.433 325 G N -0.693 108.183 108.800 0.126 0.000 2.176 325 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.232 325 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.232 325 G C 0.075 175.114 174.900 0.231 0.000 0.986 325 G CA -0.189 45.077 45.100 0.277 0.000 0.643 325 G HN 0.246 nan 8.290 nan 0.000 0.522 326 K N 1.017 121.478 120.400 0.102 0.000 2.412 326 K HA 0.184 4.500 4.320 -0.007 0.000 0.284 326 K C 0.628 177.290 176.600 0.104 0.000 1.046 326 K CA -0.104 56.228 56.287 0.075 0.000 0.999 326 K CB 1.095 33.594 32.500 -0.002 0.000 0.941 326 K HN 0.619 nan 8.250 nan 0.000 0.474 327 Q N 1.626 121.512 119.800 0.144 0.000 2.304 327 Q HA 0.207 4.543 4.340 -0.007 0.000 0.260 327 Q C 0.306 176.418 176.000 0.187 0.000 0.965 327 Q CA -0.259 55.636 55.803 0.152 0.000 0.898 327 Q CB 0.868 29.700 28.738 0.156 0.000 1.196 327 Q HN 0.716 nan 8.270 nan 0.000 0.402 328 G N 2.269 111.158 108.800 0.148 0.000 2.683 328 G HA2 0.301 4.257 3.960 -0.007 0.000 0.260 328 G HA3 0.301 4.257 3.960 -0.007 0.000 0.260 328 G C -1.091 173.937 174.900 0.214 0.000 1.238 328 G CA 0.132 45.300 45.100 0.112 0.000 0.934 328 G HN 0.765 nan 8.290 nan 0.000 0.534 329 Y N -3.995 116.377 120.300 0.120 0.000 2.713 329 Y HA 0.539 5.085 4.550 -0.007 0.000 0.335 329 Y C -0.550 175.159 175.900 -0.318 0.000 1.222 329 Y CA -1.374 56.681 58.100 -0.075 0.000 1.061 329 Y CB 1.065 39.475 38.460 -0.084 0.000 1.314 329 Y HN 0.554 nan 8.280 nan 0.000 0.453 330 Q N 1.738 121.177 119.800 -0.602 0.000 2.294 330 Q HA 0.279 4.615 4.340 -0.007 0.000 0.257 330 Q C -0.256 175.558 176.000 -0.310 0.000 0.955 330 Q CA -0.491 54.717 55.803 -0.992 0.000 0.936 330 Q CB 1.447 29.400 28.738 -1.309 0.000 1.188 330 Q HN 0.866 nan 8.270 nan 0.000 0.420 331 L N 4.661 125.753 121.223 -0.219 0.000 2.084 331 L HA 0.245 4.581 4.340 -0.007 0.000 0.202 331 L C 0.225 177.060 176.870 -0.058 0.000 1.074 331 L CA 1.620 56.444 54.840 -0.025 0.000 0.757 331 L CB -0.009 42.049 42.059 -0.001 0.000 0.918 331 L HN 0.584 nan 8.230 nan 0.000 0.444 332 R N -1.141 119.314 120.500 -0.075 0.000 2.888 332 R HA 0.571 4.907 4.340 -0.007 0.000 0.264 332 R C -1.506 174.779 176.300 -0.024 0.000 1.045 332 R CA -0.647 55.440 56.100 -0.023 0.000 0.962 332 R CB 1.628 31.950 30.300 0.035 0.000 1.210 332 R HN 0.286 nan 8.270 nan 0.000 0.479 333 Q N 0.445 120.260 119.800 0.026 0.000 2.503 333 Q HA 0.528 4.863 4.340 -0.007 0.000 0.268 333 Q C -1.402 174.650 176.000 0.086 0.000 0.982 333 Q CA 0.088 55.921 55.803 0.050 0.000 0.907 333 Q CB 2.034 30.780 28.738 0.012 0.000 1.467 333 Q HN 0.885 nan 8.270 nan 0.000 0.394 334 G N 2.263 111.131 108.800 0.113 0.000 2.515 334 G HA2 0.208 4.164 3.960 -0.007 0.000 0.686 334 G HA3 0.208 4.164 3.960 -0.007 0.000 0.686 334 G C -0.619 174.400 174.900 0.197 0.000 1.274 334 G CA 0.043 45.216 45.100 0.122 0.000 0.874 334 G HN 1.362 nan 8.290 nan 0.000 0.631 335 D N 0.188 120.682 120.400 0.157 0.000 2.686 335 D HA -0.193 4.443 4.640 -0.007 0.000 0.235 335 D C 1.032 177.344 176.300 0.019 0.000 1.160 335 D CA 1.885 55.980 54.000 0.158 0.000 0.645 335 D CB -1.006 39.968 40.800 0.290 0.000 1.039 335 D HN 1.154 nan 8.370 nan 0.000 0.423 336 N N -0.978 117.702 118.700 -0.033 0.000 2.701 336 N HA -0.261 4.475 4.740 -0.007 0.000 0.250 336 N C -0.600 174.733 175.510 -0.295 0.000 1.046 336 N CA 1.471 54.436 53.050 -0.142 0.000 0.733 336 N CB -1.208 37.164 38.487 -0.191 0.000 0.973 336 N HN 0.455 nan 8.380 nan 0.000 0.541 337 F N 0.248 120.203 119.950 0.008 0.000 2.577 337 F HA 0.448 4.971 4.527 -0.007 0.000 0.318 337 F C 0.604 176.375 175.800 -0.049 0.000 1.065 337 F CA -0.780 57.172 58.000 -0.080 0.000 0.929 337 F CB 1.919 40.758 39.000 -0.268 0.000 1.237 337 F HN -0.219 nan 8.300 nan 0.000 0.468 338 E N 1.099 121.419 120.200 0.200 0.000 2.248 338 E HA 0.591 4.937 4.350 -0.007 0.000 0.267 338 E C -1.605 175.109 176.600 0.191 0.000 0.877 338 E CA -0.875 55.658 56.400 0.222 0.000 0.759 338 E CB 2.989 32.961 29.700 0.452 0.000 1.182 338 E HN 0.236 nan 8.360 nan 0.000 0.418 339 V N 2.555 122.531 119.914 0.103 0.000 2.417 339 V HA 0.461 4.577 4.120 -0.007 0.000 0.291 339 V C -1.033 175.107 176.094 0.076 0.000 1.024 339 V CA -0.805 61.552 62.300 0.095 0.000 0.861 339 V CB 0.535 32.363 31.823 0.008 0.000 0.985 339 V HN 0.602 nan 8.190 nan 0.000 0.436 340 W N 2.465 123.720 121.300 -0.074 0.000 2.864 340 W HA 0.788 5.443 4.660 -0.007 0.000 0.343 340 W C -0.072 176.355 176.519 -0.152 0.000 1.109 340 W CA -0.657 56.619 57.345 -0.114 0.000 1.192 340 W CB 1.610 31.027 29.460 -0.072 0.000 1.426 340 W HN 0.715 nan 8.180 nan 0.000 0.529 341 E N 0.865 121.012 120.200 -0.089 0.000 2.390 341 E HA 0.702 5.048 4.350 -0.007 0.000 0.280 341 E C -1.579 174.935 176.600 -0.143 0.000 0.992 341 E CA -1.392 54.973 56.400 -0.059 0.000 0.790 341 E CB 2.743 32.416 29.700 -0.046 0.000 1.248 341 E HN 0.467 nan 8.360 nan 0.000 0.447 342 R N 1.891 122.462 120.500 0.119 0.000 2.533 342 R HA 0.414 4.750 4.340 -0.007 0.000 0.288 342 R C -2.804 173.424 176.300 -0.120 0.000 1.039 342 R CA -1.962 54.156 56.100 0.030 0.000 0.909 342 R CB 2.093 32.403 30.300 0.016 0.000 1.195 342 R HN 0.418 nan 8.270 nan 0.000 0.438 343 P HA 0.175 nan 4.420 nan 0.000 0.280 343 P C -0.727 176.258 177.300 -0.525 0.000 1.244 343 P CA -0.116 62.302 63.100 -1.137 0.000 0.784 343 P CB 1.129 32.145 31.700 -1.141 0.000 0.913 344 L N 1.150 122.084 121.223 -0.480 0.000 2.299 344 L HA 0.475 4.810 4.340 -0.007 0.000 0.268 344 L C 0.839 177.604 176.870 -0.174 0.000 1.012 344 L CA -1.109 53.601 54.840 -0.216 0.000 0.816 344 L CB 0.814 42.805 42.059 -0.114 0.000 1.355 344 L HN 0.242 nan 8.230 nan 0.000 0.457 345 S N -0.139 115.511 115.700 -0.085 0.000 2.576 345 S HA 0.386 4.852 4.470 -0.007 0.000 0.276 345 S C 0.755 175.338 174.600 -0.027 0.000 1.339 345 S CA 0.272 58.443 58.200 -0.049 0.000 1.039 345 S CB 1.008 64.196 63.200 -0.020 0.000 0.902 345 S HN 1.024 nan 8.310 nan 0.000 0.516 346 G N 1.132 109.925 108.800 -0.010 0.000 2.182 346 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.248 346 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.248 346 G C 0.286 175.209 174.900 0.039 0.000 1.042 346 G CA -0.196 44.914 45.100 0.017 0.000 0.775 346 G HN 1.127 nan 8.290 nan 0.000 0.501 347 L N -3.553 117.688 121.223 0.029 0.000 3.843 347 L HA -0.204 4.132 4.340 -0.007 0.000 0.411 347 L C 1.264 178.233 176.870 0.164 0.000 1.205 347 L CA 0.824 55.721 54.840 0.095 0.000 0.945 347 L CB -2.061 40.079 42.059 0.134 0.000 1.929 347 L HN 1.503 nan 8.230 nan 0.000 0.934 348 A N -1.230 121.631 122.820 0.069 0.000 2.269 348 A HA 0.786 5.102 4.320 -0.007 0.000 0.319 348 A C -0.726 176.886 177.584 0.047 0.000 1.110 348 A CA -0.170 51.951 52.037 0.140 0.000 0.847 348 A CB 0.674 19.723 19.000 0.081 0.000 1.161 348 A HN 0.279 nan 8.150 nan 0.000 0.497 349 W N -1.129 120.199 121.300 0.047 0.000 3.033 349 W HA 0.614 5.270 4.660 -0.007 0.000 0.336 349 W C -0.113 176.418 176.519 0.021 0.000 1.173 349 W CA -0.037 57.329 57.345 0.034 0.000 1.185 349 W CB 2.141 31.622 29.460 0.034 0.000 1.425 349 W HN 0.895 nan 8.180 nan 0.000 0.536 350 A N 1.587 124.561 122.820 0.258 0.000 2.330 350 A HA 0.887 5.203 4.320 -0.007 0.000 0.327 350 A C -1.410 176.270 177.584 0.159 0.000 1.155 350 A CA -0.659 51.472 52.037 0.157 0.000 0.803 350 A CB 0.926 19.980 19.000 0.090 0.000 1.208 350 A HN 0.449 nan 8.150 nan 0.000 0.477 351 V N 0.845 120.819 119.914 0.101 0.000 2.656 351 V HA 0.798 4.914 4.120 -0.007 0.000 0.307 351 V C 0.174 176.302 176.094 0.057 0.000 1.051 351 V CA -0.350 61.992 62.300 0.071 0.000 0.893 351 V CB 1.633 33.471 31.823 0.024 0.000 0.999 351 V HN 1.313 nan 8.190 nan 0.000 0.426 352 A N 5.269 128.137 122.820 0.079 0.000 2.343 352 A HA 0.918 5.234 4.320 -0.007 0.000 0.308 352 A C -0.797 176.830 177.584 0.071 0.000 1.092 352 A CA -0.564 51.504 52.037 0.051 0.000 0.751 352 A CB 1.303 20.312 19.000 0.015 0.000 1.203 352 A HN 0.820 nan 8.150 nan 0.000 0.452 353 M N 3.274 122.888 119.600 0.024 0.000 2.114 353 M HA 0.434 4.910 4.480 -0.007 0.000 0.332 353 M C -0.983 175.337 176.300 0.033 0.000 1.014 353 M CA 0.090 55.389 55.300 -0.001 0.000 0.956 353 M CB 1.220 33.772 32.600 -0.079 0.000 1.551 353 M HN 0.565 nan 8.290 nan 0.000 0.427 354 I N 2.604 123.222 120.570 0.079 0.000 2.353 354 I HA 0.279 4.445 4.170 -0.007 0.000 0.293 354 I C 0.194 176.400 176.117 0.147 0.000 0.992 354 I CA -0.732 60.622 61.300 0.090 0.000 1.268 354 I CB 1.168 39.225 38.000 0.095 0.000 1.387 354 I HN 0.568 nan 8.210 nan 0.000 0.478 355 N N 5.670 124.427 118.700 0.095 0.000 2.437 355 N HA 0.156 4.892 4.740 -0.007 0.000 0.243 355 N C 0.592 176.083 175.510 -0.032 0.000 1.041 355 N CA -0.182 52.855 53.050 -0.021 0.000 0.940 355 N CB 0.699 39.174 38.487 -0.020 0.000 1.133 355 N HN 0.384 nan 8.380 nan 0.000 0.506 356 R N 1.746 122.217 120.500 -0.049 0.000 2.310 356 R HA 0.051 4.386 4.340 -0.007 0.000 0.202 356 R C 0.026 176.337 176.300 0.018 0.000 0.933 356 R CA 0.099 56.238 56.100 0.065 0.000 1.054 356 R CB 0.130 30.487 30.300 0.095 0.000 0.985 356 R HN 0.640 nan 8.270 nan 0.000 0.489 357 Q N 1.617 121.359 119.800 -0.096 0.000 2.296 357 Q HA 0.014 4.349 4.340 -0.007 0.000 0.263 357 Q C -0.067 175.912 176.000 -0.035 0.000 1.026 357 Q CA 0.180 55.937 55.803 -0.077 0.000 0.912 357 Q CB 0.784 29.433 28.738 -0.148 0.000 1.198 357 Q HN 0.209 nan 8.270 nan 0.000 0.407 358 E N 4.193 124.398 120.200 0.008 0.000 2.320 358 E HA 0.123 4.469 4.350 -0.007 0.000 0.189 358 E C 0.024 176.619 176.600 -0.008 0.000 1.100 358 E CA 0.105 56.508 56.400 0.006 0.000 1.009 358 E CB 0.144 29.879 29.700 0.060 0.000 1.145 358 E HN 0.471 nan 8.360 nan 0.000 0.454 359 I N -1.248 119.313 120.570 -0.016 0.000 3.191 359 I HA 0.489 4.655 4.170 -0.007 0.000 0.313 359 I C 0.249 176.360 176.117 -0.011 0.000 1.193 359 I CA -0.034 61.260 61.300 -0.009 0.000 0.968 359 I CB 1.784 39.783 38.000 -0.002 0.000 1.262 359 I HN 0.228 nan 8.210 nan 0.000 0.456 360 G N 2.266 111.064 108.800 -0.003 0.000 2.562 360 G HA2 0.046 4.002 3.960 -0.007 0.000 0.250 360 G HA3 0.046 4.002 3.960 -0.007 0.000 0.250 360 G C -0.073 174.830 174.900 0.005 0.000 1.269 360 G CA -0.129 44.974 45.100 0.004 0.000 0.919 360 G HN 1.333 nan 8.290 nan 0.000 0.574 361 G N -0.375 108.436 108.800 0.018 0.000 3.075 361 G HA2 0.853 4.809 3.960 -0.007 0.000 0.253 361 G HA3 0.853 4.809 3.960 -0.007 0.000 0.253 361 G C -2.678 172.249 174.900 0.045 0.000 1.353 361 G CA -0.158 44.957 45.100 0.024 0.000 1.051 361 G HN 0.844 nan 8.290 nan 0.000 0.553 362 P HA 0.317 nan 4.420 nan 0.000 0.276 362 P C -0.627 176.795 177.300 0.204 0.000 1.235 362 P CA -0.112 63.056 63.100 0.114 0.000 0.772 362 P CB 1.394 33.150 31.700 0.093 0.000 0.871 363 R N 1.258 121.909 120.500 0.252 0.000 2.536 363 R HA 0.470 4.805 4.340 -0.007 0.000 0.279 363 R C 0.505 177.018 176.300 0.354 0.000 1.001 363 R CA -0.515 55.777 56.100 0.320 0.000 1.027 363 R CB 1.011 31.520 30.300 0.347 0.000 1.096 363 R HN 0.505 nan 8.270 nan 0.000 0.502 364 S N 1.619 117.435 115.700 0.193 0.000 2.508 364 S HA 0.351 4.817 4.470 -0.007 0.000 0.284 364 S C -1.269 173.301 174.600 -0.050 0.000 1.192 364 S CA -0.463 57.630 58.200 -0.178 0.000 1.070 364 S CB 0.724 63.680 63.200 -0.406 0.000 1.004 364 S HN 0.535 nan 8.310 nan 0.000 0.493 365 Y N 2.442 122.541 120.300 -0.336 0.000 2.477 365 Y HA 0.587 5.133 4.550 -0.007 0.000 0.347 365 Y C -0.553 175.146 175.900 -0.334 0.000 0.981 365 Y CA -0.341 57.452 58.100 -0.512 0.000 1.033 365 Y CB 2.205 40.155 38.460 -0.851 0.000 1.245 365 Y HN 0.939 nan 8.280 nan 0.000 0.455 366 T N 4.677 118.600 114.554 -1.053 0.000 2.928 366 T HA 0.715 5.061 4.350 -0.007 0.000 0.296 366 T C -1.180 173.060 174.700 -0.766 0.000 1.000 366 T CA -0.657 61.036 62.100 -0.678 0.000 0.989 366 T CB 1.038 69.676 68.868 -0.384 0.000 1.005 366 T HN 0.480 nan 8.240 nan 0.000 0.442 367 I N 0.689 121.013 120.570 -0.409 0.000 2.693 367 I HA 0.809 4.975 4.170 -0.007 0.000 0.303 367 I C 0.449 176.451 176.117 -0.191 0.000 1.025 367 I CA -2.091 59.058 61.300 -0.252 0.000 1.086 367 I CB 0.981 38.931 38.000 -0.085 0.000 1.268 367 I HN 0.880 nan 8.210 nan 0.000 0.440 368 A N 3.579 126.291 122.820 -0.179 0.000 2.491 368 A HA 0.295 4.611 4.320 -0.007 0.000 0.261 368 A C 1.221 178.697 177.584 -0.180 0.000 1.101 368 A CA -0.170 51.758 52.037 -0.182 0.000 0.772 368 A CB 0.143 19.019 19.000 -0.207 0.000 1.043 368 A HN 0.821 nan 8.150 nan 0.000 0.501 369 V N 3.057 122.874 119.914 -0.162 0.000 2.688 369 V HA -0.262 3.854 4.120 -0.007 0.000 0.256 369 V C 2.543 178.541 176.094 -0.159 0.000 1.084 369 V CA 2.528 64.742 62.300 -0.143 0.000 1.103 369 V CB -0.800 30.980 31.823 -0.071 0.000 0.688 369 V HN 1.007 nan 8.190 nan 0.000 0.480 370 A N 0.098 122.742 122.820 -0.294 0.000 1.897 370 A HA -0.115 4.201 4.320 -0.007 0.000 0.215 370 A C 2.285 179.744 177.584 -0.209 0.000 1.181 370 A CA 1.620 53.409 52.037 -0.413 0.000 0.620 370 A CB -0.532 17.903 19.000 -0.942 0.000 0.821 370 A HN 0.701 nan 8.150 nan 0.000 0.443 371 S N -0.812 114.769 115.700 -0.198 0.000 2.720 371 S HA 0.176 4.642 4.470 -0.007 0.000 0.222 371 S C 1.149 175.671 174.600 -0.130 0.000 0.958 371 S CA 0.241 58.361 58.200 -0.133 0.000 0.943 371 S CB -0.286 62.844 63.200 -0.116 0.000 0.779 371 S HN 0.209 nan 8.310 nan 0.000 0.526 372 L N 2.466 123.591 121.223 -0.163 0.000 1.946 372 L HA 0.412 4.748 4.340 -0.007 0.000 0.213 372 L C 1.936 178.575 176.870 -0.385 0.000 1.149 372 L CA 1.688 56.397 54.840 -0.217 0.000 0.910 372 L CB -1.486 40.450 42.059 -0.206 0.000 0.939 372 L HN 0.385 nan 8.230 nan 0.000 0.501 373 G N -0.696 107.726 108.800 -0.629 0.000 3.180 373 G HA2 0.110 4.066 3.960 -0.007 0.000 0.252 373 G HA3 0.110 4.066 3.960 -0.007 0.000 0.252 373 G C 0.759 175.069 174.900 -0.983 0.000 0.871 373 G CA 0.513 44.722 45.100 -1.484 0.000 1.979 373 G HN 0.513 nan 8.290 nan 0.000 0.624 374 K N -1.460 118.664 120.400 -0.459 0.000 3.547 374 K HA -0.227 4.088 4.320 -0.007 0.000 0.309 374 K C 1.657 178.239 176.600 -0.030 0.000 1.324 374 K CA 1.473 57.690 56.287 -0.116 0.000 0.988 374 K CB -1.272 31.265 32.500 0.062 0.000 1.261 374 K HN 1.472 nan 8.250 nan 0.000 0.444 375 G N -1.731 107.039 108.800 -0.050 0.000 2.176 375 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.232 375 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.232 375 G C 0.663 175.673 174.900 0.183 0.000 0.986 375 G CA 0.301 45.484 45.100 0.138 0.000 0.643 375 G HN 0.196 nan 8.290 nan 0.000 0.522 376 V N 1.184 121.140 119.914 0.070 0.000 2.273 376 V HA 0.405 4.521 4.120 -0.007 0.000 0.242 376 V C 2.218 178.369 176.094 0.095 0.000 1.035 376 V CA 1.939 64.300 62.300 0.102 0.000 1.013 376 V CB -0.611 31.330 31.823 0.197 0.000 0.652 376 V HN 1.231 nan 8.190 nan 0.000 0.452 377 A N -1.217 121.600 122.820 -0.005 0.000 2.451 377 A HA 0.321 4.637 4.320 -0.007 0.000 0.266 377 A C 0.901 178.537 177.584 0.086 0.000 1.119 377 A CA 0.496 52.556 52.037 0.039 0.000 0.786 377 A CB -0.779 18.150 19.000 -0.118 0.000 1.061 377 A HN 1.042 nan 8.150 nan 0.000 0.503 378 c N 0.499 119.198 118.600 0.165 0.000 4.683 378 c HA -0.119 4.447 4.570 -0.007 0.000 0.262 378 c C 0.346 174.645 174.090 0.349 0.000 1.190 378 c CA 0.509 56.989 56.329 0.251 0.000 1.864 378 c CB -2.794 39.857 42.510 0.234 0.000 1.491 378 c HN 1.047 nan 8.230 nan 0.000 0.695 379 N N 1.086 119.858 118.700 0.119 0.000 2.518 379 N HA 0.529 5.264 4.740 -0.007 0.000 0.254 379 N C -0.644 174.795 175.510 -0.120 0.000 0.979 379 N CA -1.312 51.607 53.050 -0.218 0.000 0.930 379 N CB 1.625 39.756 38.487 -0.593 0.000 1.152 379 N HN 0.234 nan 8.380 nan 0.000 0.505 380 P HA 0.186 nan 4.420 nan 0.000 0.230 380 P C -0.617 176.758 177.300 0.124 0.000 1.168 380 P CA 0.373 63.443 63.100 -0.049 0.000 0.793 380 P CB 0.569 32.245 31.700 -0.040 0.000 0.851 381 A N -1.185 121.721 122.820 0.142 0.000 2.515 381 A HA 0.637 4.953 4.320 -0.007 0.000 0.296 381 A C -1.359 176.395 177.584 0.283 0.000 1.094 381 A CA -0.485 51.682 52.037 0.217 0.000 0.718 381 A CB 1.256 20.354 19.000 0.162 0.000 1.307 381 A HN 0.138 nan 8.150 nan 0.000 0.408 382 c N 0.478 119.300 118.600 0.369 0.000 2.547 382 c HA 0.747 5.313 4.570 -0.007 0.000 0.313 382 c C -1.325 173.001 174.090 0.394 0.000 1.191 382 c CA -0.548 55.985 56.329 0.339 0.000 1.474 382 c CB 0.579 43.246 42.510 0.262 0.000 2.081 382 c HN 0.745 nan 8.230 nan 0.000 0.476 383 F N 5.847 125.896 119.950 0.165 0.000 2.434 383 F HA 0.666 5.188 4.527 -0.007 0.000 0.355 383 F C -0.377 175.424 175.800 0.003 0.000 1.115 383 F CA -0.470 57.520 58.000 -0.016 0.000 1.010 383 F CB 0.593 39.459 39.000 -0.224 0.000 1.234 383 F HN 0.430 nan 8.300 nan 0.000 0.439 384 I N 4.843 125.342 120.570 -0.118 0.000 2.312 384 I HA 0.265 4.430 4.170 -0.007 0.000 0.290 384 I C 0.087 176.208 176.117 0.006 0.000 1.008 384 I CA -0.513 60.766 61.300 -0.035 0.000 1.226 384 I CB 1.650 39.529 38.000 -0.201 0.000 1.371 384 I HN 0.519 nan 8.210 nan 0.000 0.468 385 T N 3.389 118.026 114.554 0.138 0.000 2.795 385 T HA 0.302 4.648 4.350 -0.007 0.000 0.282 385 T C -0.386 174.356 174.700 0.069 0.000 0.980 385 T CA -0.734 61.445 62.100 0.131 0.000 1.012 385 T CB 1.532 70.513 68.868 0.188 0.000 0.936 385 T HN 0.635 nan 8.240 nan 0.000 0.457 386 Q N 2.445 122.277 119.800 0.054 0.000 2.327 386 Q HA 0.262 4.598 4.340 -0.007 0.000 0.254 386 Q C -0.222 175.812 176.000 0.055 0.000 0.952 386 Q CA -0.671 55.160 55.803 0.045 0.000 0.884 386 Q CB 0.904 29.670 28.738 0.046 0.000 1.224 386 Q HN 0.737 nan 8.270 nan 0.000 0.422 387 L N 4.044 125.296 121.223 0.048 0.000 2.575 387 L HA 0.393 4.729 4.340 -0.007 0.000 0.228 387 L C -0.906 175.994 176.870 0.050 0.000 1.075 387 L CA 0.427 55.296 54.840 0.049 0.000 0.867 387 L CB 0.799 42.883 42.059 0.042 0.000 1.097 387 L HN 0.576 nan 8.230 nan 0.000 0.485 388 L N -0.657 120.593 121.223 0.045 0.000 2.830 388 L HA 0.327 4.663 4.340 -0.007 0.000 0.259 388 L C -2.258 174.628 176.870 0.027 0.000 0.926 388 L CA -0.381 54.480 54.840 0.035 0.000 0.993 388 L CB 1.802 43.855 42.059 -0.010 0.000 1.589 388 L HN -0.265 nan 8.230 nan 0.000 0.460 389 P HA 0.061 nan 4.420 nan 0.000 0.249 389 P C 0.673 178.083 177.300 0.184 0.000 1.229 389 P CA 0.812 63.976 63.100 0.106 0.000 0.788 389 P CB 0.543 32.334 31.700 0.151 0.000 1.072 390 V N -4.564 115.423 119.914 0.122 0.000 3.029 390 V HA 0.413 4.529 4.120 -0.007 0.000 0.230 390 V C 0.796 176.942 176.094 0.087 0.000 1.254 390 V CA 0.020 62.387 62.300 0.113 0.000 1.276 390 V CB -0.681 31.200 31.823 0.096 0.000 1.080 390 V HN -0.094 nan 8.190 nan 0.000 0.495 391 K N 1.161 121.605 120.400 0.073 0.000 3.414 391 K HA -0.125 4.190 4.320 -0.007 0.000 0.277 391 K C -0.289 176.348 176.600 0.062 0.000 1.160 391 K CA 0.337 56.663 56.287 0.065 0.000 0.832 391 K CB -0.747 31.790 32.500 0.060 0.000 1.326 391 K HN 0.748 nan 8.250 nan 0.000 0.466 392 R N 2.391 122.930 120.500 0.064 0.000 2.514 392 R HA 0.280 4.616 4.340 -0.007 0.000 0.301 392 R C -0.504 175.840 176.300 0.074 0.000 0.962 392 R CA -0.710 55.428 56.100 0.063 0.000 0.882 392 R CB 0.945 31.280 30.300 0.057 0.000 1.143 392 R HN 0.112 nan 8.270 nan 0.000 0.452 393 K N 4.336 124.791 120.400 0.092 0.000 2.379 393 K HA 0.163 4.478 4.320 -0.007 0.000 0.284 393 K C -0.009 176.617 176.600 0.043 0.000 1.044 393 K CA 0.044 56.407 56.287 0.127 0.000 0.974 393 K CB 0.689 33.322 32.500 0.221 0.000 0.962 393 K HN 0.385 nan 8.250 nan 0.000 0.474 394 L N 1.219 122.430 121.223 -0.020 0.000 2.472 394 L HA 0.388 4.723 4.340 -0.007 0.000 0.256 394 L C 1.379 178.098 176.870 -0.251 0.000 1.111 394 L CA -0.752 54.073 54.840 -0.025 0.000 0.800 394 L CB 0.510 42.636 42.059 0.112 0.000 1.286 394 L HN 0.724 nan 8.230 nan 0.000 0.479 395 G N -0.755 107.885 108.800 -0.266 0.000 2.580 395 G HA2 0.227 4.183 3.960 -0.007 0.000 0.225 395 G HA3 0.227 4.183 3.960 -0.007 0.000 0.225 395 G C -0.783 173.586 174.900 -0.885 0.000 1.521 395 G CA -0.406 44.374 45.100 -0.534 0.000 1.068 395 G HN 0.205 nan 8.290 nan 0.000 0.564 396 F N -0.440 119.242 119.950 -0.448 0.000 2.396 396 F HA 0.462 4.985 4.527 -0.007 0.000 0.343 396 F C -0.558 175.081 175.800 -0.267 0.000 1.104 396 F CA 0.009 57.880 58.000 -0.215 0.000 1.161 396 F CB 1.203 40.197 39.000 -0.010 0.000 1.146 396 F HN 0.095 nan 8.300 nan 0.000 0.522 397 Y N 1.605 121.973 120.300 0.113 0.000 2.328 397 Y HA 0.349 4.895 4.550 -0.007 0.000 0.336 397 Y C 0.230 176.203 175.900 0.123 0.000 0.960 397 Y CA -1.182 56.960 58.100 0.071 0.000 1.134 397 Y CB 1.064 39.528 38.460 0.007 0.000 1.166 397 Y HN 0.477 nan 8.280 nan 0.000 0.464 398 E N 1.363 121.675 120.200 0.186 0.000 2.408 398 E HA -0.077 4.269 4.350 -0.007 0.000 0.259 398 E C 0.300 177.046 176.600 0.244 0.000 1.110 398 E CA 0.112 56.622 56.400 0.183 0.000 0.929 398 E CB 0.330 30.098 29.700 0.112 0.000 0.971 398 E HN 0.706 nan 8.360 nan 0.000 0.438 399 W N 2.111 123.443 121.300 0.055 0.000 2.338 399 W HA -0.234 4.422 4.660 -0.007 0.000 0.304 399 W C 1.975 178.508 176.519 0.023 0.000 1.212 399 W CA 2.518 59.884 57.345 0.035 0.000 1.264 399 W CB -0.793 28.680 29.460 0.022 0.000 1.142 399 W HN 0.699 nan 8.180 nan 0.000 0.512 400 T N -1.992 112.607 114.554 0.075 0.000 2.929 400 T HA -0.061 4.285 4.350 -0.007 0.000 0.271 400 T C 1.289 175.945 174.700 -0.074 0.000 1.085 400 T CA 0.931 62.986 62.100 -0.075 0.000 1.125 400 T CB -0.717 68.149 68.868 -0.003 0.000 0.874 400 T HN -0.053 nan 8.240 nan 0.000 0.494 401 S N 1.248 116.954 115.700 0.009 0.000 2.576 401 S HA 0.324 4.790 4.470 -0.007 0.000 0.272 401 S C 0.415 175.034 174.600 0.031 0.000 1.352 401 S CA -0.486 57.744 58.200 0.050 0.000 1.021 401 S CB 0.447 63.740 63.200 0.156 0.000 0.887 401 S HN 0.430 nan 8.310 nan 0.000 0.542 402 R N 0.627 121.153 120.500 0.043 0.000 2.604 402 R HA 0.493 4.829 4.340 -0.007 0.000 0.287 402 R C -1.140 175.206 176.300 0.077 0.000 0.970 402 R CA -0.917 55.181 56.100 -0.002 0.000 0.946 402 R CB 0.988 31.250 30.300 -0.064 0.000 1.127 402 R HN 0.311 nan 8.270 nan 0.000 0.473 403 L N 2.928 124.124 121.223 -0.046 0.000 2.265 403 L HA 0.385 4.721 4.340 -0.007 0.000 0.289 403 L C -0.340 176.479 176.870 -0.085 0.000 1.033 403 L CA -0.147 54.652 54.840 -0.068 0.000 0.814 403 L CB 0.954 42.872 42.059 -0.235 0.000 1.203 403 L HN 0.490 nan 8.230 nan 0.000 0.423 404 R N 3.185 123.668 120.500 -0.030 0.000 2.474 404 R HA 0.777 5.113 4.340 -0.007 0.000 0.295 404 R C -1.032 175.239 176.300 -0.048 0.000 0.980 404 R CA -0.242 55.807 56.100 -0.084 0.000 0.934 404 R CB 1.293 31.547 30.300 -0.077 0.000 1.101 404 R HN 0.727 nan 8.270 nan 0.000 0.469 405 S N 1.356 117.004 115.700 -0.086 0.000 2.537 405 S HA 0.321 4.787 4.470 -0.007 0.000 0.271 405 S C -1.835 172.725 174.600 -0.068 0.000 1.148 405 S CA -0.782 57.408 58.200 -0.017 0.000 0.868 405 S CB 0.923 64.141 63.200 0.029 0.000 1.115 405 S HN 0.685 nan 8.310 nan 0.000 0.461 406 H N 3.012 122.129 119.070 0.079 0.000 2.504 406 H HA 0.486 5.038 4.556 -0.007 0.000 0.322 406 H C -0.699 174.697 175.328 0.113 0.000 1.055 406 H CA -0.136 55.974 56.048 0.104 0.000 1.231 406 H CB 0.801 30.611 29.762 0.081 0.000 1.417 406 H HN 0.389 nan 8.280 nan 0.000 0.472 407 I N 2.804 123.534 120.570 0.266 0.000 2.460 407 I HA 0.103 4.268 4.170 -0.007 0.000 0.298 407 I C 0.486 176.695 176.117 0.155 0.000 0.989 407 I CA -0.820 60.601 61.300 0.202 0.000 1.173 407 I CB 0.918 39.046 38.000 0.213 0.000 1.338 407 I HN 0.388 nan 8.210 nan 0.000 0.456 408 N N 5.950 124.699 118.700 0.082 0.000 2.518 408 N HA 0.218 4.954 4.740 -0.007 0.000 0.266 408 N C -2.494 173.003 175.510 -0.022 0.000 1.196 408 N CA -1.584 51.484 53.050 0.030 0.000 0.947 408 N CB 0.087 38.579 38.487 0.009 0.000 1.098 408 N HN 0.275 nan 8.380 nan 0.000 0.450 409 P HA -0.049 nan 4.420 nan 0.000 0.262 409 P C 0.490 177.681 177.300 -0.181 0.000 1.182 409 P CA 0.681 63.728 63.100 -0.089 0.000 0.761 409 P CB 0.139 31.797 31.700 -0.070 0.000 0.795 410 T N -0.632 113.786 114.554 -0.227 0.000 8.547 410 T HA -0.224 4.122 4.350 -0.007 0.000 0.354 410 T C 0.716 175.157 174.700 -0.431 0.000 1.814 410 T CA 1.185 62.990 62.100 -0.491 0.000 2.663 410 T CB -2.241 66.007 68.868 -1.034 0.000 2.776 410 T HN 0.657 nan 8.240 nan 0.000 1.256 411 G N -0.683 107.982 108.800 -0.226 0.000 2.537 411 G HA2 0.625 4.580 3.960 -0.007 0.000 0.297 411 G HA3 0.625 4.580 3.960 -0.007 0.000 0.297 411 G C -0.640 174.205 174.900 -0.093 0.000 1.310 411 G CA -0.082 44.907 45.100 -0.185 0.000 1.027 411 G HN 0.649 nan 8.290 nan 0.000 0.505 412 T N -0.714 113.784 114.554 -0.095 0.000 2.912 412 T HA 0.452 4.797 4.350 -0.007 0.000 0.299 412 T C -0.741 173.937 174.700 -0.037 0.000 1.052 412 T CA -0.302 61.766 62.100 -0.052 0.000 0.996 412 T CB 1.948 70.767 68.868 -0.082 0.000 1.070 412 T HN 0.342 nan 8.240 nan 0.000 0.465 413 V N 3.651 123.563 119.914 -0.002 0.000 2.370 413 V HA 0.494 4.609 4.120 -0.007 0.000 0.279 413 V C -0.489 175.606 176.094 0.003 0.000 1.029 413 V CA -0.739 61.566 62.300 0.009 0.000 0.870 413 V CB 1.158 33.000 31.823 0.032 0.000 0.984 413 V HN 0.666 nan 8.190 nan 0.000 0.451 414 L N 7.307 128.531 121.223 0.001 0.000 2.287 414 L HA 0.656 4.992 4.340 -0.007 0.000 0.287 414 L C -0.658 176.224 176.870 0.020 0.000 1.022 414 L CA 0.219 55.064 54.840 0.008 0.000 0.814 414 L CB 1.086 43.145 42.059 0.000 0.000 1.217 414 L HN 0.525 nan 8.230 nan 0.000 0.420 415 L N 4.305 125.541 121.223 0.023 0.000 2.333 415 L HA 0.625 4.961 4.340 -0.007 0.000 0.269 415 L C -0.512 176.386 176.870 0.046 0.000 1.010 415 L CA -0.613 54.240 54.840 0.022 0.000 0.818 415 L CB 1.895 43.947 42.059 -0.012 0.000 1.306 415 L HN 0.614 nan 8.230 nan 0.000 0.430 416 Q N 2.002 121.837 119.800 0.059 0.000 2.340 416 Q HA 0.593 4.929 4.340 -0.007 0.000 0.268 416 Q C -1.861 174.203 176.000 0.106 0.000 1.031 416 Q CA -0.794 55.063 55.803 0.090 0.000 0.804 416 Q CB 1.992 30.782 28.738 0.087 0.000 1.286 416 Q HN 0.453 nan 8.270 nan 0.000 0.448 417 L N 3.458 124.764 121.223 0.140 0.000 2.307 417 L HA 0.472 4.808 4.340 -0.007 0.000 0.284 417 L C -0.269 176.722 176.870 0.202 0.000 1.023 417 L CA -0.197 54.736 54.840 0.154 0.000 0.810 417 L CB 1.617 43.755 42.059 0.131 0.000 1.231 417 L HN 0.635 nan 8.230 nan 0.000 0.423 418 E N 1.692 122.024 120.200 0.220 0.000 2.281 418 E HA 0.431 4.777 4.350 -0.007 0.000 0.262 418 E C -0.962 175.784 176.600 0.244 0.000 0.933 418 E CA -0.870 55.658 56.400 0.213 0.000 0.809 418 E CB 1.946 31.751 29.700 0.175 0.000 1.242 418 E HN 0.334 nan 8.360 nan 0.000 0.418 419 N N -0.092 118.735 118.700 0.211 0.000 2.466 419 N HA 0.189 4.925 4.740 -0.007 0.000 0.294 419 N C 0.640 176.277 175.510 0.211 0.000 1.129 419 N CA -0.096 53.079 53.050 0.209 0.000 0.931 419 N CB 1.573 40.158 38.487 0.163 0.000 1.193 419 N HN 0.213 nan 8.380 nan 0.000 0.500 420 T N 1.980 116.664 114.554 0.217 0.000 2.720 420 T HA -0.135 4.211 4.350 -0.007 0.000 0.268 420 T C 1.217 175.976 174.700 0.097 0.000 1.037 420 T CA 1.019 63.218 62.100 0.165 0.000 1.144 420 T CB -0.312 68.623 68.868 0.111 0.000 0.864 420 T HN 0.717 nan 8.240 nan 0.000 0.444 421 M N 0.000 119.647 119.600 0.078 0.000 2.572 421 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 421 M CA 0.000 55.330 55.300 0.050 0.000 0.988 421 M CB 0.000 32.634 32.600 0.057 0.000 1.302 421 M HN 0.000 nan 8.290 nan 0.000 0.411