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 1r46_1_B 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 Q 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 0.000 176.903 176.870 0.055 0.000 1.165 32 L CA 0.000 54.899 54.840 0.098 0.000 0.813 32 L CB 0.000 42.172 42.059 0.189 0.000 0.961 33 D N 3.215 123.625 120.400 0.017 0.000 2.545 33 D HA 0.116 4.756 4.640 0.000 0.000 0.227 33 D C -0.026 176.290 176.300 0.027 0.000 1.150 33 D CA 0.089 54.097 54.000 0.013 0.000 1.046 33 D CB 0.374 41.169 40.800 -0.009 0.000 1.098 33 D HN 0.693 nan 8.370 nan 0.000 0.502 34 N N 1.157 119.886 118.700 0.049 0.000 2.282 34 N HA 0.165 4.905 4.740 0.000 0.000 0.240 34 N C 1.123 176.672 175.510 0.064 0.000 1.182 34 N CA -0.127 52.956 53.050 0.054 0.000 0.874 34 N CB 0.675 39.201 38.487 0.065 0.000 1.126 34 N HN 0.251 nan 8.380 nan 0.000 0.516 35 G N 0.029 108.866 108.800 0.061 0.000 2.203 35 G HA2 -0.273 3.688 3.960 0.000 0.000 0.263 35 G HA3 -0.273 3.688 3.960 0.000 0.000 0.263 35 G C -0.479 174.481 174.900 0.100 0.000 1.012 35 G CA 0.704 45.847 45.100 0.072 0.000 0.749 35 G HN 0.389 nan 8.290 nan 0.000 0.512 36 L N -1.466 119.827 121.223 0.116 0.000 2.341 36 L HA 0.690 5.030 4.340 0.000 0.000 0.267 36 L C 1.183 178.169 176.870 0.194 0.000 1.009 36 L CA -0.625 54.307 54.840 0.153 0.000 0.819 36 L CB 1.970 44.121 42.059 0.153 0.000 1.323 36 L HN 1.189 nan 8.230 nan 0.000 0.425 37 A N 1.440 124.404 122.820 0.240 0.000 2.734 37 A HA -0.157 4.163 4.320 0.000 0.000 0.296 37 A C 0.969 178.830 177.584 0.462 0.000 1.474 37 A CA 0.361 52.621 52.037 0.370 0.000 0.735 37 A CB -1.159 18.136 19.000 0.491 0.000 1.062 37 A HN 0.716 nan 8.150 nan 0.000 0.463 38 R N -0.002 120.689 120.500 0.318 0.000 2.319 38 R HA 0.115 4.455 4.340 0.000 0.000 0.204 38 R C 0.805 177.356 176.300 0.418 0.000 0.954 38 R CA 1.218 57.500 56.100 0.303 0.000 1.066 38 R CB -0.878 29.528 30.300 0.176 0.000 0.991 38 R HN 1.269 nan 8.270 nan 0.000 0.486 39 T N -3.505 111.293 114.554 0.407 0.000 2.853 39 T HA 0.470 4.820 4.350 0.000 0.000 0.311 39 T C -3.148 171.390 174.700 -0.270 0.000 1.307 39 T CA -2.326 59.831 62.100 0.095 0.000 1.019 39 T CB 2.919 71.785 68.868 -0.004 0.000 1.264 39 T HN -0.302 nan 8.240 nan 0.000 0.497 40 P HA 0.216 nan 4.420 nan 0.000 0.267 40 P C -0.088 176.978 177.300 -0.391 0.000 1.200 40 P CA 0.034 62.468 63.100 -1.109 0.000 0.772 40 P CB 0.116 31.228 31.700 -0.980 0.000 0.855 41 T N 3.887 118.304 114.554 -0.229 0.000 2.907 41 T HA 0.367 4.717 4.350 0.000 0.000 0.298 41 T C 0.314 175.085 174.700 0.118 0.000 1.017 41 T CA 0.112 62.221 62.100 0.014 0.000 1.118 41 T CB -0.052 68.925 68.868 0.181 0.000 0.948 41 T HN 0.266 nan 8.240 nan 0.000 0.531 42 M N 2.415 122.042 119.600 0.044 0.000 2.259 42 M HA 0.613 5.094 4.480 0.000 0.000 0.304 42 M C 0.449 176.725 176.300 -0.040 0.000 1.019 42 M CA -0.512 54.789 55.300 0.002 0.000 0.922 42 M CB 2.258 34.744 32.600 -0.190 0.000 1.600 42 M HN 0.899 nan 8.290 nan 0.000 0.433 43 G N 1.647 110.312 108.800 -0.225 0.000 2.604 43 G HA2 0.530 4.490 3.960 0.000 0.000 0.242 43 G HA3 0.530 4.490 3.960 0.000 0.000 0.242 43 G C -2.873 171.937 174.900 -0.150 0.000 1.208 43 G CA -0.470 44.476 45.100 -0.257 0.000 0.912 43 G HN 0.681 nan 8.290 nan 0.000 0.502 44 W N -0.074 121.042 121.300 -0.306 0.000 3.138 44 W HA 0.795 5.455 4.660 0.000 0.000 0.331 44 W C -1.763 174.809 176.519 0.088 0.000 1.166 44 W CA -0.803 56.474 57.345 -0.114 0.000 1.212 44 W CB 1.810 31.202 29.460 -0.114 0.000 1.399 44 W HN 0.454 nan 8.180 nan 0.000 0.514 45 L N 5.846 126.747 121.223 -0.536 0.000 2.470 45 L HA 0.236 4.576 4.340 0.000 0.000 0.268 45 L C 0.918 177.294 176.870 -0.823 0.000 0.964 45 L CA -0.711 53.950 54.840 -0.298 0.000 0.839 45 L CB 1.673 43.784 42.059 0.087 0.000 1.276 45 L HN 0.863 nan 8.230 nan 0.000 0.403 46 H N 2.926 121.691 119.070 -0.509 0.000 2.521 46 H HA -0.134 4.422 4.556 0.000 0.000 0.286 46 H C 1.486 176.838 175.328 0.041 0.000 1.034 46 H CA 1.166 57.056 56.048 -0.264 0.000 1.278 46 H CB -0.033 29.879 29.762 0.251 0.000 1.386 46 H HN 0.722 nan 8.280 nan 0.000 0.567 47 W N 2.281 123.239 121.300 -0.569 0.000 2.194 47 W HA -0.322 4.339 4.660 0.000 0.000 0.325 47 W C 2.254 178.703 176.519 -0.117 0.000 1.247 47 W CA 2.167 59.314 57.345 -0.331 0.000 1.129 47 W CB -0.434 28.871 29.460 -0.259 0.000 1.146 47 W HN 0.382 nan 8.180 nan 0.000 0.471 48 E N 0.565 120.595 120.200 -0.283 0.000 2.108 48 E HA -0.316 4.034 4.350 0.000 0.000 0.203 48 E C 2.073 178.463 176.600 -0.351 0.000 1.022 48 E CA 2.263 58.464 56.400 -0.332 0.000 0.823 48 E CB -0.488 29.133 29.700 -0.132 0.000 0.744 48 E HN 0.113 nan 8.360 nan 0.000 0.456 49 R N -0.934 119.364 120.500 -0.336 0.000 2.090 49 R HA -0.050 4.290 4.340 0.000 0.000 0.228 49 R C 1.867 177.768 176.300 -0.664 0.000 1.110 49 R CA 1.426 57.235 56.100 -0.485 0.000 0.973 49 R CB -0.385 29.549 30.300 -0.610 0.000 0.869 49 R HN 0.186 nan 8.270 nan 0.000 0.440 50 F N -1.022 118.879 119.950 -0.081 0.000 2.728 50 F HA 0.355 4.882 4.527 0.000 0.000 0.314 50 F C 1.037 176.748 175.800 -0.148 0.000 1.094 50 F CA -0.118 57.860 58.000 -0.038 0.000 1.217 50 F CB 0.002 39.049 39.000 0.079 0.000 1.056 50 F HN -0.148 nan 8.300 nan 0.000 0.577 51 M N -0.970 118.418 119.600 -0.352 0.000 7.319 51 M HA -0.413 4.067 4.480 0.000 0.000 0.170 51 M C 0.346 176.511 176.300 -0.225 0.000 0.480 51 M CA 1.595 56.317 55.300 -0.964 0.000 1.311 51 M CB -1.403 30.764 32.600 -0.721 0.000 0.421 51 M HN 0.215 nan 8.290 nan 0.000 0.514 52 c N 2.930 121.495 118.600 -0.058 0.000 2.376 52 c HA 0.442 5.012 4.570 0.000 0.000 0.341 52 c C -0.065 174.115 174.090 0.150 0.000 1.106 52 c CA -0.691 55.780 56.329 0.237 0.000 1.631 52 c CB -1.294 41.449 42.510 0.388 0.000 1.649 52 c HN 0.485 nan 8.230 nan 0.000 0.456 53 N N 2.994 121.766 118.700 0.120 0.000 2.434 53 N HA 0.410 5.151 4.740 0.000 0.000 0.272 53 N C 0.066 175.620 175.510 0.073 0.000 1.040 53 N CA -0.081 53.020 53.050 0.084 0.000 0.956 53 N CB 1.325 39.861 38.487 0.081 0.000 1.108 53 N HN 0.588 nan 8.380 nan 0.000 0.481 54 L N 1.637 122.903 121.223 0.072 0.000 2.878 54 L HA 0.242 4.582 4.340 0.000 0.000 0.253 54 L C 0.430 177.322 176.870 0.037 0.000 1.135 54 L CA -0.080 54.798 54.840 0.064 0.000 0.943 54 L CB -0.087 42.036 42.059 0.106 0.000 1.307 54 L HN 0.415 nan 8.230 nan 0.000 0.545 55 D N 0.105 120.524 120.400 0.032 0.000 2.489 55 D HA 0.032 4.672 4.640 0.000 0.000 0.237 55 D C 0.682 176.984 176.300 0.003 0.000 1.212 55 D CA 0.126 54.138 54.000 0.019 0.000 1.058 55 D CB 0.330 41.142 40.800 0.020 0.000 1.098 55 D HN 0.222 nan 8.370 nan 0.000 0.509 56 c N 2.903 121.498 118.600 -0.008 0.000 2.578 56 c HA 0.115 4.685 4.570 0.000 0.000 0.285 56 c C 1.865 175.943 174.090 -0.020 0.000 1.297 56 c CA -0.443 55.870 56.329 -0.027 0.000 1.690 56 c CB -0.642 41.840 42.510 -0.047 0.000 1.773 56 c HN 0.551 nan 8.230 nan 0.000 0.594 57 Q N 0.677 120.472 119.800 -0.009 0.000 2.394 57 Q HA 0.086 4.426 4.340 0.000 0.000 0.218 57 Q C 1.133 177.130 176.000 -0.004 0.000 0.907 57 Q CA 0.900 56.699 55.803 -0.006 0.000 0.919 57 Q CB 0.144 28.882 28.738 -0.001 0.000 1.051 57 Q HN 0.709 nan 8.270 nan 0.000 0.538 58 E N 0.023 120.222 120.200 -0.001 0.000 2.715 58 E HA 0.192 4.542 4.350 0.000 0.000 0.224 58 E C -0.663 175.939 176.600 0.003 0.000 0.962 58 E CA 0.051 56.452 56.400 0.000 0.000 1.145 58 E CB 1.125 30.826 29.700 0.001 0.000 1.083 58 E HN 0.091 nan 8.360 nan 0.000 0.506 59 E N 1.105 121.307 120.200 0.003 0.000 2.762 59 E HA 0.044 4.394 4.350 0.000 0.000 0.384 59 E C -2.361 174.241 176.600 0.004 0.000 1.086 59 E CA -0.739 55.668 56.400 0.011 0.000 0.769 59 E CB 1.391 31.102 29.700 0.018 0.000 1.560 59 E HN -0.004 nan 8.360 nan 0.000 0.384 60 P HA -0.060 nan 4.420 nan 0.000 0.217 60 P C 0.617 177.890 177.300 -0.045 0.000 1.154 60 P CA 0.786 63.866 63.100 -0.033 0.000 0.841 60 P CB 0.521 32.202 31.700 -0.032 0.000 0.790 61 D N 0.036 120.432 120.400 -0.006 0.000 2.263 61 D HA -0.053 4.588 4.640 0.000 0.000 0.208 61 D C 1.745 178.063 176.300 0.029 0.000 0.971 61 D CA 1.083 55.087 54.000 0.007 0.000 0.867 61 D CB -0.135 40.712 40.800 0.078 0.000 0.929 61 D HN 0.201 nan 8.370 nan 0.000 0.492 62 S N -0.063 115.686 115.700 0.082 0.000 2.503 62 S HA -0.010 4.460 4.470 0.000 0.000 0.217 62 S C 1.135 175.748 174.600 0.021 0.000 0.999 62 S CA -0.353 57.968 58.200 0.201 0.000 0.914 62 S CB 0.312 63.633 63.200 0.201 0.000 0.782 62 S HN 0.392 nan 8.310 nan 0.000 0.520 63 c N 3.852 122.420 118.600 -0.053 0.000 2.633 63 c HA 0.277 4.848 4.570 0.000 0.000 0.415 63 c C 0.496 174.468 174.090 -0.197 0.000 1.393 63 c CA -0.903 55.373 56.329 -0.088 0.000 1.700 63 c CB -1.743 40.718 42.510 -0.081 0.000 2.541 63 c HN 0.441 nan 8.230 nan 0.000 0.603 64 I N 7.749 128.228 120.570 -0.152 0.000 2.372 64 I HA 0.204 4.374 4.170 0.000 0.000 0.298 64 I C 0.675 176.684 176.117 -0.180 0.000 1.137 64 I CA 0.760 61.952 61.300 -0.180 0.000 1.314 64 I CB -0.362 37.619 38.000 -0.032 0.000 1.444 64 I HN 0.924 nan 8.210 nan 0.000 0.541 65 S N 2.851 118.334 115.700 -0.361 0.000 2.556 65 S HA 0.250 4.721 4.470 0.000 0.000 0.271 65 S C 0.633 174.863 174.600 -0.617 0.000 1.135 65 S CA -0.945 56.813 58.200 -0.736 0.000 0.858 65 S CB 1.737 64.645 63.200 -0.487 0.000 1.114 65 S HN 0.705 nan 8.310 nan 0.000 0.468 66 E N 1.437 121.047 120.200 -0.984 0.000 2.284 66 E HA -0.245 4.105 4.350 0.000 0.000 0.200 66 E C 1.266 177.830 176.600 -0.059 0.000 1.008 66 E CA 1.174 57.483 56.400 -0.151 0.000 0.829 66 E CB -0.372 29.288 29.700 -0.066 0.000 0.744 66 E HN 0.654 nan 8.360 nan 0.000 0.491 67 K N 0.295 120.576 120.400 -0.198 0.000 2.001 67 K HA -0.134 4.187 4.320 0.000 0.000 0.208 67 K C 2.231 178.751 176.600 -0.133 0.000 1.048 67 K CA 1.209 57.415 56.287 -0.135 0.000 0.932 67 K CB -0.325 32.076 32.500 -0.165 0.000 0.715 67 K HN 0.103 nan 8.250 nan 0.000 0.437 68 L N 1.114 122.195 121.223 -0.237 0.000 1.956 68 L HA -0.205 4.135 4.340 0.000 0.000 0.216 68 L C 2.053 178.721 176.870 -0.336 0.000 1.073 68 L CA 1.823 56.443 54.840 -0.366 0.000 0.762 68 L CB -0.888 40.803 42.059 -0.613 0.000 0.889 68 L HN 0.048 nan 8.230 nan 0.000 0.433 69 F N -0.625 119.222 119.950 -0.173 0.000 2.120 69 F HA -0.305 4.222 4.527 0.000 0.000 0.300 69 F C 2.528 178.204 175.800 -0.205 0.000 1.095 69 F CA 1.959 59.864 58.000 -0.160 0.000 1.249 69 F CB -0.762 38.224 39.000 -0.022 0.000 0.995 69 F HN 0.120 nan 8.300 nan 0.000 0.480 70 M N -0.483 119.151 119.600 0.056 0.000 2.082 70 M HA -0.280 4.200 4.480 0.000 0.000 0.258 70 M C 2.265 178.528 176.300 -0.061 0.000 1.069 70 M CA 1.924 57.234 55.300 0.016 0.000 1.102 70 M CB -0.576 32.152 32.600 0.213 0.000 1.336 70 M HN 0.206 nan 8.290 nan 0.000 0.404 71 E N 0.211 120.364 120.200 -0.079 0.000 2.015 71 E HA -0.192 4.158 4.350 0.000 0.000 0.191 71 E C 2.062 178.542 176.600 -0.200 0.000 0.991 71 E CA 1.178 57.512 56.400 -0.110 0.000 0.802 71 E CB 0.080 29.698 29.700 -0.136 0.000 0.759 71 E HN 0.325 nan 8.360 nan 0.000 0.447 72 M N 0.365 119.776 119.600 -0.314 0.000 2.192 72 M HA -0.226 4.254 4.480 0.000 0.000 0.259 72 M C 2.283 178.356 176.300 -0.378 0.000 1.071 72 M CA 1.536 56.556 55.300 -0.467 0.000 1.082 72 M CB -1.025 31.095 32.600 -0.800 0.000 1.373 72 M HN 0.238 nan 8.290 nan 0.000 0.408 73 A N -0.681 121.957 122.820 -0.304 0.000 1.872 73 A HA -0.128 4.192 4.320 0.000 0.000 0.214 73 A C 2.176 179.625 177.584 -0.224 0.000 1.187 73 A CA 1.293 53.154 52.037 -0.294 0.000 0.614 73 A CB -0.517 18.220 19.000 -0.439 0.000 0.826 73 A HN 0.380 nan 8.150 nan 0.000 0.442 74 E N -0.008 120.079 120.200 -0.188 0.000 2.049 74 E HA -0.199 4.151 4.350 0.000 0.000 0.198 74 E C 1.958 178.541 176.600 -0.027 0.000 1.007 74 E CA 1.391 57.763 56.400 -0.048 0.000 0.809 74 E CB -0.352 29.370 29.700 0.037 0.000 0.749 74 E HN 0.413 nan 8.360 nan 0.000 0.450 75 L N 0.404 121.595 121.223 -0.053 0.000 1.989 75 L HA -0.184 4.156 4.340 0.000 0.000 0.211 75 L C 2.686 179.625 176.870 0.115 0.000 1.071 75 L CA 1.638 56.482 54.840 0.006 0.000 0.749 75 L CB -0.866 41.163 42.059 -0.050 0.000 0.890 75 L HN 0.188 nan 8.230 nan 0.000 0.431 76 M N -1.428 118.202 119.600 0.049 0.000 2.331 76 M HA -0.237 4.244 4.480 0.000 0.000 0.260 76 M C 1.913 178.338 176.300 0.209 0.000 1.072 76 M CA 1.179 56.592 55.300 0.189 0.000 1.065 76 M CB -0.442 32.164 32.600 0.010 0.000 1.392 76 M HN 0.163 nan 8.290 nan 0.000 0.427 77 V N -1.808 118.164 119.914 0.095 0.000 2.575 77 V HA -0.078 4.042 4.120 0.000 0.000 0.242 77 V C 2.119 178.243 176.094 0.050 0.000 1.045 77 V CA 1.222 63.560 62.300 0.064 0.000 1.065 77 V CB -0.264 31.581 31.823 0.037 0.000 0.717 77 V HN 0.337 nan 8.190 nan 0.000 0.467 78 S N 0.560 116.290 115.700 0.051 0.000 2.426 78 S HA -0.189 4.282 4.470 0.000 0.000 0.220 78 S C 1.448 176.046 174.600 -0.003 0.000 1.040 78 S CA 1.386 59.602 58.200 0.027 0.000 1.094 78 S CB -0.389 62.830 63.200 0.031 0.000 1.072 78 S HN 0.543 nan 8.310 nan 0.000 0.415 79 E N 1.231 121.432 120.200 0.001 0.000 2.322 79 E HA 0.201 4.551 4.350 0.000 0.000 0.195 79 E C 0.827 177.226 176.600 -0.334 0.000 1.198 79 E CA 0.193 56.511 56.400 -0.136 0.000 1.132 79 E CB -0.925 28.707 29.700 -0.112 0.000 1.213 79 E HN 0.641 nan 8.360 nan 0.000 0.450 80 G N 0.859 109.556 108.800 -0.172 0.000 2.356 80 G HA2 -0.266 3.694 3.960 0.000 0.000 0.296 80 G HA3 -0.266 3.694 3.960 0.000 0.000 0.296 80 G C 0.552 175.338 174.900 -0.189 0.000 1.022 80 G CA 0.560 45.566 45.100 -0.156 0.000 0.961 80 G HN 0.482 nan 8.290 nan 0.000 0.510 81 W N -0.610 120.721 121.300 0.051 0.000 2.476 81 W HA 0.149 4.810 4.660 0.000 0.000 0.281 81 W C 2.522 179.145 176.519 0.173 0.000 1.230 81 W CA 1.117 58.540 57.345 0.129 0.000 1.287 81 W CB 0.015 29.507 29.460 0.054 0.000 1.108 81 W HN 0.382 nan 8.180 nan 0.000 0.567 82 K N 0.630 121.198 120.400 0.280 0.000 2.001 82 K HA -0.189 4.131 4.320 0.000 0.000 0.208 82 K C 1.486 178.155 176.600 0.115 0.000 1.048 82 K CA 1.960 58.354 56.287 0.179 0.000 0.932 82 K CB -0.318 32.246 32.500 0.108 0.000 0.715 82 K HN -0.089 nan 8.250 nan 0.000 0.437 83 D N 0.338 120.779 120.400 0.069 0.000 2.158 83 D HA -0.180 4.461 4.640 0.000 0.000 0.197 83 D C 1.658 177.971 176.300 0.021 0.000 0.995 83 D CA 1.435 55.450 54.000 0.025 0.000 0.846 83 D CB -0.161 40.633 40.800 -0.010 0.000 0.941 83 D HN 0.378 nan 8.370 nan 0.000 0.456 84 A N -0.790 122.057 122.820 0.046 0.000 1.968 84 A HA 0.301 4.621 4.320 0.000 0.000 0.217 84 A C 1.969 179.539 177.584 -0.023 0.000 1.169 84 A CA 2.091 54.150 52.037 0.037 0.000 0.638 84 A CB 0.072 19.136 19.000 0.106 0.000 0.812 84 A HN 0.361 nan 8.150 nan 0.000 0.446 85 G N -3.143 105.644 108.800 -0.022 0.000 3.511 85 G HA2 0.003 3.964 3.960 0.000 0.000 0.218 85 G HA3 0.003 3.964 3.960 0.000 0.000 0.218 85 G C -0.123 174.684 174.900 -0.155 0.000 1.001 85 G CA -0.204 44.802 45.100 -0.157 0.000 0.877 85 G HN 0.245 nan 8.290 nan 0.000 0.450 86 Y N 1.876 122.267 120.300 0.150 0.000 2.569 86 Y HA 0.466 5.016 4.550 0.000 0.000 0.332 86 Y C 1.416 177.386 175.900 0.117 0.000 1.120 86 Y CA 1.117 59.297 58.100 0.133 0.000 1.416 86 Y CB 1.063 39.625 38.460 0.170 0.000 1.210 86 Y HN 0.371 nan 8.280 nan 0.000 0.528 87 E N 1.906 122.241 120.200 0.225 0.000 2.603 87 E HA 0.098 4.448 4.350 0.000 0.000 0.224 87 E C -1.058 175.538 176.600 -0.006 0.000 0.896 87 E CA -0.000 56.465 56.400 0.108 0.000 1.224 87 E CB 0.387 30.137 29.700 0.082 0.000 1.206 87 E HN 0.666 nan 8.360 nan 0.000 0.576 88 Y N 0.969 121.269 120.300 0.001 0.000 2.335 88 Y HA 0.362 4.912 4.550 0.000 0.000 0.339 88 Y C -0.498 175.399 175.900 -0.004 0.000 0.987 88 Y CA -0.993 57.094 58.100 -0.022 0.000 1.140 88 Y CB 1.476 39.894 38.460 -0.069 0.000 1.173 88 Y HN 0.055 nan 8.280 nan 0.000 0.486 89 L N 5.405 126.703 121.223 0.126 0.000 2.277 89 L HA 0.514 4.854 4.340 0.000 0.000 0.284 89 L C -1.130 175.873 176.870 0.220 0.000 1.028 89 L CA -0.628 54.331 54.840 0.197 0.000 0.835 89 L CB -0.201 41.899 42.059 0.069 0.000 1.215 89 L HN 0.688 nan 8.230 nan 0.000 0.425 90 C N 5.408 124.917 119.300 0.347 0.000 2.382 90 C HA 0.580 5.040 4.460 0.000 0.000 0.327 90 C C 0.352 175.566 174.990 0.374 0.000 1.250 90 C CA -1.249 57.947 59.018 0.296 0.000 1.707 90 C CB 0.548 28.506 27.740 0.363 0.000 2.272 90 C HN 0.643 nan 8.230 nan 0.000 0.506 91 I N 2.594 123.256 120.570 0.153 0.000 2.331 91 I HA 0.262 4.433 4.170 0.000 0.000 0.292 91 I C 0.308 176.668 176.117 0.406 0.000 0.998 91 I CA 0.330 61.798 61.300 0.280 0.000 1.267 91 I CB 0.764 38.583 38.000 -0.301 0.000 1.386 91 I HN 0.662 nan 8.210 nan 0.000 0.476 92 D N 3.804 124.560 120.400 0.594 0.000 2.475 92 D HA 0.077 4.718 4.640 0.000 0.000 0.286 92 D C -0.132 176.328 176.300 0.265 0.000 1.205 92 D CA -0.168 53.995 54.000 0.272 0.000 1.092 92 D CB 0.597 41.286 40.800 -0.184 0.000 1.147 92 D HN 0.440 nan 8.370 nan 0.000 0.575 93 D N -0.975 119.063 120.400 -0.603 0.000 2.419 93 D HA 0.007 4.647 4.640 0.000 0.000 0.236 93 D C -0.093 176.298 176.300 0.151 0.000 1.165 93 D CA 0.212 53.811 54.000 -0.668 0.000 0.882 93 D CB 0.304 40.503 40.800 -1.002 0.000 1.201 93 D HN 0.515 nan 8.370 nan 0.000 0.443 94 c N 2.615 121.232 118.600 0.028 0.000 4.603 94 c HA -0.104 4.467 4.570 0.000 0.000 0.286 94 c C 1.327 175.372 174.090 -0.075 0.000 1.236 94 c CA 0.031 56.297 56.329 -0.106 0.000 2.097 94 c CB -2.299 40.340 42.510 0.214 0.000 1.271 94 c HN 0.801 nan 8.230 nan 0.000 0.745 95 W N -0.038 121.181 121.300 -0.134 0.000 2.993 95 W HA 0.426 5.086 4.660 0.000 0.000 0.290 95 W C 0.672 176.994 176.519 -0.329 0.000 1.203 95 W CA 0.193 57.414 57.345 -0.206 0.000 1.582 95 W CB -0.809 28.474 29.460 -0.295 0.000 1.033 95 W HN 0.501 nan 8.180 nan 0.000 0.594 96 M N 1.937 120.753 119.600 -1.306 0.000 2.368 96 M HA 0.750 5.231 4.480 0.000 0.000 0.311 96 M C 0.063 175.993 176.300 -0.617 0.000 1.168 96 M CA -0.529 54.042 55.300 -1.214 0.000 1.044 96 M CB 0.949 32.674 32.600 -1.458 0.000 1.506 96 M HN -0.162 nan 8.290 nan 0.000 0.475 97 A N 0.839 123.486 122.820 -0.289 0.000 2.293 97 A HA 0.576 4.896 4.320 0.000 0.000 0.302 97 A C -1.869 175.762 177.584 0.079 0.000 1.119 97 A CA -1.714 50.294 52.037 -0.049 0.000 0.823 97 A CB -0.055 18.951 19.000 0.010 0.000 1.097 97 A HN 0.748 nan 8.150 nan 0.000 0.491 98 P HA -0.229 nan 4.420 nan 0.000 0.226 98 P C 0.133 177.484 177.300 0.084 0.000 1.154 98 P CA 2.250 65.461 63.100 0.185 0.000 0.901 98 P CB 0.088 31.855 31.700 0.111 0.000 0.788 99 Q N -3.474 116.352 119.800 0.042 0.000 2.633 99 Q HA 0.226 4.566 4.340 0.000 0.000 0.289 99 Q C -0.878 175.112 176.000 -0.018 0.000 0.940 99 Q CA -0.954 54.849 55.803 -0.001 0.000 0.785 99 Q CB 0.823 29.559 28.738 -0.003 0.000 1.467 99 Q HN -0.142 nan 8.270 nan 0.000 0.401 100 R N 1.286 121.751 120.500 -0.058 0.000 2.705 100 R HA 0.026 4.367 4.340 0.000 0.000 0.264 100 R C 0.045 176.337 176.300 -0.013 0.000 0.988 100 R CA 0.927 56.985 56.100 -0.069 0.000 1.103 100 R CB -0.478 29.752 30.300 -0.117 0.000 0.950 100 R HN 0.852 nan 8.270 nan 0.000 0.427 101 D N -0.122 120.280 120.400 0.003 0.000 2.414 101 D HA 0.006 4.646 4.640 0.000 0.000 0.259 101 D C 1.039 177.352 176.300 0.022 0.000 1.269 101 D CA -0.043 53.973 54.000 0.026 0.000 1.028 101 D CB 0.249 41.078 40.800 0.047 0.000 1.093 101 D HN 0.363 nan 8.370 nan 0.000 0.545 102 S N -0.728 114.988 115.700 0.027 0.000 2.359 102 S HA -0.344 4.126 4.470 0.000 0.000 0.222 102 S C 1.820 176.434 174.600 0.023 0.000 1.038 102 S CA 1.461 59.675 58.200 0.024 0.000 1.051 102 S CB -0.898 62.316 63.200 0.023 0.000 0.944 102 S HN 0.637 nan 8.310 nan 0.000 0.433 103 E N 2.031 122.244 120.200 0.022 0.000 2.233 103 E HA -0.031 4.320 4.350 0.000 0.000 0.199 103 E C 1.413 178.027 176.600 0.025 0.000 1.004 103 E CA 1.371 57.781 56.400 0.018 0.000 0.819 103 E CB -0.890 28.818 29.700 0.013 0.000 0.738 103 E HN 0.872 nan 8.360 nan 0.000 0.478 104 G N -0.787 108.030 108.800 0.028 0.000 2.168 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.197 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.197 104 G C 0.104 174.998 174.900 -0.011 0.000 0.997 104 G CA 0.069 45.204 45.100 0.059 0.000 0.658 104 G HN 0.193 nan 8.290 nan 0.000 0.513 105 R N -0.381 120.090 120.500 -0.050 0.000 2.543 105 R HA 0.693 5.033 4.340 0.000 0.000 0.268 105 R C 0.884 177.113 176.300 -0.118 0.000 1.067 105 R CA -0.622 55.403 56.100 -0.124 0.000 1.142 105 R CB 0.806 31.040 30.300 -0.111 0.000 1.110 105 R HN 0.213 nan 8.270 nan 0.000 0.549 106 L N 1.054 122.183 121.223 -0.156 0.000 2.479 106 L HA 0.151 4.491 4.340 0.000 0.000 0.248 106 L C 0.197 177.186 176.870 0.199 0.000 1.205 106 L CA 0.112 54.935 54.840 -0.030 0.000 0.817 106 L CB 0.303 42.372 42.059 0.017 0.000 1.162 106 L HN 0.594 nan 8.230 nan 0.000 0.486 107 Q N 0.334 120.268 119.800 0.222 0.000 2.430 107 Q HA 0.558 4.898 4.340 0.000 0.000 0.253 107 Q C -1.363 174.718 176.000 0.136 0.000 0.945 107 Q CA -0.867 55.109 55.803 0.287 0.000 0.964 107 Q CB 1.345 30.186 28.738 0.172 0.000 1.460 107 Q HN 0.606 nan 8.270 nan 0.000 0.428 108 A N 2.018 124.956 122.820 0.197 0.000 2.540 108 A HA 0.116 4.436 4.320 0.000 0.000 0.239 108 A C -0.018 177.630 177.584 0.107 0.000 1.061 108 A CA 0.441 52.547 52.037 0.114 0.000 0.758 108 A CB -0.025 19.011 19.000 0.060 0.000 0.991 108 A HN 0.826 nan 8.150 nan 0.000 0.502 109 D N 2.707 123.175 120.400 0.113 0.000 2.586 109 D HA 0.072 4.712 4.640 0.000 0.000 0.234 109 D C -1.490 174.912 176.300 0.171 0.000 1.132 109 D CA -0.407 53.675 54.000 0.137 0.000 0.860 109 D CB 0.683 41.586 40.800 0.172 0.000 1.159 109 D HN 0.222 nan 8.370 nan 0.000 0.490 110 P HA -0.188 nan 4.420 nan 0.000 0.215 110 P C 0.856 178.196 177.300 0.067 0.000 1.157 110 P CA 1.485 64.638 63.100 0.089 0.000 0.874 110 P CB 0.193 31.934 31.700 0.068 0.000 0.790 111 Q N -0.901 118.929 119.800 0.049 0.000 2.062 111 Q HA -0.007 4.333 4.340 0.000 0.000 0.196 111 Q C 2.152 178.122 176.000 -0.050 0.000 0.967 111 Q CA 1.382 57.189 55.803 0.007 0.000 0.832 111 Q CB -0.567 28.176 28.738 0.009 0.000 0.899 111 Q HN 0.245 nan 8.270 nan 0.000 0.442 112 R N -1.061 119.408 120.500 -0.052 0.000 2.240 112 R HA 0.130 4.471 4.340 0.000 0.000 0.203 112 R C -0.089 175.890 176.300 -0.535 0.000 1.011 112 R CA 0.451 56.400 56.100 -0.251 0.000 1.007 112 R CB 0.379 30.559 30.300 -0.200 0.000 0.911 112 R HN 0.148 nan 8.270 nan 0.000 0.468 113 F N -0.327 119.609 119.950 -0.023 0.000 2.566 113 F HA 0.325 4.852 4.527 0.000 0.000 0.347 113 F C -1.933 173.839 175.800 -0.046 0.000 1.515 113 F CA -2.359 55.620 58.000 -0.034 0.000 1.103 113 F CB 1.599 40.615 39.000 0.027 0.000 1.385 113 F HN -0.211 nan 8.300 nan 0.000 0.560 114 P HA -0.216 nan 4.420 nan 0.000 0.215 114 P C 0.819 178.248 177.300 0.215 0.000 1.163 114 P CA 1.720 64.854 63.100 0.056 0.000 0.894 114 P CB 0.018 31.691 31.700 -0.045 0.000 0.791 115 H N -0.401 118.699 119.070 0.051 0.000 2.933 115 H HA 0.331 4.887 4.556 0.000 0.000 0.306 115 H C 1.644 176.971 175.328 -0.002 0.000 1.142 115 H CA 0.155 56.218 56.048 0.026 0.000 1.193 115 H CB -1.472 28.304 29.762 0.024 0.000 1.330 115 H HN 0.101 nan 8.280 nan 0.000 0.585 116 G N 0.510 109.371 108.800 0.103 0.000 2.566 116 G HA2 -0.315 3.645 3.960 0.000 0.000 0.308 116 G HA3 -0.315 3.645 3.960 0.000 0.000 0.308 116 G C 1.019 175.815 174.900 -0.174 0.000 1.317 116 G CA 0.327 45.393 45.100 -0.056 0.000 0.930 116 G HN 0.306 nan 8.290 nan 0.000 0.547 117 I N 0.138 120.379 120.570 -0.549 0.000 2.956 117 I HA 0.082 4.253 4.170 0.000 0.000 0.233 117 I C 2.657 178.562 176.117 -0.353 0.000 1.054 117 I CA 1.384 62.349 61.300 -0.558 0.000 1.456 117 I CB -1.522 35.885 38.000 -0.989 0.000 1.297 117 I HN 0.881 nan 8.210 nan 0.000 0.448 118 R N 0.996 121.229 120.500 -0.444 0.000 2.327 118 R HA -0.387 3.953 4.340 0.000 0.000 0.206 118 R C 2.185 178.469 176.300 -0.025 0.000 1.056 118 R CA 3.278 59.300 56.100 -0.131 0.000 0.564 118 R CB -0.835 29.428 30.300 -0.062 0.000 0.839 118 R HN 0.452 nan 8.270 nan 0.000 0.299 119 Q N -0.375 119.419 119.800 -0.009 0.000 2.112 119 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 119 Q C 2.199 178.249 176.000 0.084 0.000 0.987 119 Q CA 1.968 57.802 55.803 0.052 0.000 0.858 119 Q CB -0.291 28.487 28.738 0.066 0.000 0.905 119 Q HN 0.459 nan 8.270 nan 0.000 0.420 120 L N 0.670 121.927 121.223 0.056 0.000 2.012 120 L HA -0.198 4.142 4.340 0.000 0.000 0.210 120 L C 2.185 179.047 176.870 -0.014 0.000 1.073 120 L CA 2.237 57.114 54.840 0.062 0.000 0.748 120 L CB -0.971 41.094 42.059 0.010 0.000 0.891 120 L HN 0.180 nan 8.230 nan 0.000 0.431 121 A N -0.222 122.548 122.820 -0.083 0.000 1.917 121 A HA -0.282 4.038 4.320 0.000 0.000 0.219 121 A C 2.090 179.611 177.584 -0.105 0.000 1.182 121 A CA 2.158 54.080 52.037 -0.191 0.000 0.633 121 A CB -0.919 18.045 19.000 -0.061 0.000 0.819 121 A HN 0.688 nan 8.150 nan 0.000 0.448 122 N N -1.283 117.485 118.700 0.113 0.000 2.084 122 N HA -0.170 4.570 4.740 0.000 0.000 0.190 122 N C 1.700 177.340 175.510 0.216 0.000 1.030 122 N CA 1.687 54.859 53.050 0.204 0.000 0.849 122 N CB -0.669 37.907 38.487 0.148 0.000 1.012 122 N HN 0.621 nan 8.380 nan 0.000 0.423 123 Y N 2.815 123.126 120.300 0.019 0.000 2.097 123 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 123 Y C 2.337 178.234 175.900 -0.005 0.000 1.152 123 Y CA 0.713 58.822 58.100 0.014 0.000 1.136 123 Y CB -0.749 37.719 38.460 0.012 0.000 0.975 123 Y HN -0.212 nan 8.280 nan 0.000 0.498 124 V N 0.480 120.347 119.914 -0.079 0.000 2.287 124 V HA -0.341 3.779 4.120 0.000 0.000 0.248 124 V C 2.496 178.527 176.094 -0.104 0.000 1.053 124 V CA 2.365 64.526 62.300 -0.232 0.000 1.027 124 V CB -0.968 30.668 31.823 -0.311 0.000 0.646 124 V HN 0.437 nan 8.190 nan 0.000 0.447 125 H N -0.460 118.607 119.070 -0.005 0.000 2.421 125 H HA -0.086 4.471 4.556 0.000 0.000 0.298 125 H C 2.651 177.994 175.328 0.026 0.000 1.087 125 H CA 1.637 57.685 56.048 0.000 0.000 1.330 125 H CB -0.283 29.489 29.762 0.016 0.000 1.388 125 H HN 0.467 nan 8.280 nan 0.000 0.526 126 S N 0.550 116.370 115.700 0.199 0.000 2.356 126 S HA -0.098 4.373 4.470 0.000 0.000 0.223 126 S C 1.720 176.397 174.600 0.129 0.000 1.032 126 S CA 0.882 59.185 58.200 0.171 0.000 1.005 126 S CB 0.088 63.430 63.200 0.236 0.000 0.867 126 S HN 0.240 nan 8.310 nan 0.000 0.449 127 K N 0.783 121.246 120.400 0.105 0.000 2.611 127 K HA 0.100 4.420 4.320 0.000 0.000 0.193 127 K C 1.326 177.942 176.600 0.028 0.000 1.026 127 K CA 0.687 57.005 56.287 0.052 0.000 1.063 127 K CB -0.717 31.760 32.500 -0.037 0.000 0.839 127 K HN 0.601 nan 8.250 nan 0.000 0.505 128 G N 1.049 109.875 108.800 0.044 0.000 2.184 128 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 128 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 128 G C 0.252 175.154 174.900 0.004 0.000 0.975 128 G CA 0.265 45.383 45.100 0.031 0.000 0.642 128 G HN 0.272 nan 8.290 nan 0.000 0.536 129 L N -0.630 120.579 121.223 -0.024 0.000 2.416 129 L HA 0.661 5.001 4.340 0.000 0.000 0.263 129 L C 0.654 177.451 176.870 -0.122 0.000 1.065 129 L CA -0.893 53.896 54.840 -0.086 0.000 0.798 129 L CB 0.961 42.957 42.059 -0.105 0.000 1.267 129 L HN -0.017 nan 8.230 nan 0.000 0.467 130 K N 1.225 121.470 120.400 -0.260 0.000 2.324 130 K HA 0.508 4.828 4.320 0.000 0.000 0.253 130 K C -1.301 175.148 176.600 -0.252 0.000 0.932 130 K CA -0.861 55.243 56.287 -0.306 0.000 0.799 130 K CB 2.597 34.712 32.500 -0.641 0.000 1.154 130 K HN 0.204 nan 8.250 nan 0.000 0.425 131 L N 1.257 122.340 121.223 -0.233 0.000 2.312 131 L HA 0.514 4.854 4.340 0.000 0.000 0.281 131 L C -0.190 176.671 176.870 -0.016 0.000 1.070 131 L CA 0.343 55.085 54.840 -0.163 0.000 0.805 131 L CB 1.326 43.224 42.059 -0.268 0.000 1.174 131 L HN 0.751 nan 8.230 nan 0.000 0.434 132 G N 4.701 113.513 108.800 0.020 0.000 2.495 132 G HA2 0.628 4.589 3.960 0.000 0.000 0.318 132 G HA3 0.628 4.589 3.960 0.000 0.000 0.318 132 G C -1.696 173.169 174.900 -0.057 0.000 1.257 132 G CA -0.373 44.777 45.100 0.083 0.000 0.962 132 G HN 0.606 nan 8.290 nan 0.000 0.483 133 I N 0.263 120.765 120.570 -0.114 0.000 2.892 133 I HA 0.650 4.820 4.170 0.000 0.000 0.306 133 I C -1.451 174.618 176.117 -0.080 0.000 1.078 133 I CA -1.651 59.488 61.300 -0.269 0.000 1.032 133 I CB 2.276 39.993 38.000 -0.472 0.000 1.229 133 I HN 0.512 nan 8.210 nan 0.000 0.435 134 Y N 5.213 125.448 120.300 -0.108 0.000 2.361 134 Y HA 0.795 5.345 4.550 0.000 0.000 0.332 134 Y C -0.248 175.932 175.900 0.467 0.000 1.101 134 Y CA 0.170 58.406 58.100 0.227 0.000 1.137 134 Y CB 1.220 39.905 38.460 0.374 0.000 1.207 134 Y HN 0.779 nan 8.280 nan 0.000 0.463 135 A N 3.415 126.172 122.820 -0.104 0.000 2.681 135 A HA 0.718 5.038 4.320 0.000 0.000 0.278 135 A C -1.746 175.707 177.584 -0.217 0.000 1.272 135 A CA -0.444 51.718 52.037 0.208 0.000 0.750 135 A CB 1.551 20.852 19.000 0.502 0.000 1.351 135 A HN 0.633 nan 8.150 nan 0.000 0.514 136 D N -1.756 118.592 120.400 -0.087 0.000 2.746 136 D HA 0.111 4.751 4.640 0.000 0.000 0.211 136 D C 0.015 175.949 176.300 -0.611 0.000 1.242 136 D CA -0.002 53.667 54.000 -0.552 0.000 0.790 136 D CB 1.940 42.633 40.800 -0.180 0.000 1.744 136 D HN 0.554 nan 8.370 nan 0.000 0.520 137 V N 3.301 122.512 119.914 -1.172 0.000 2.515 137 V HA 0.142 4.263 4.120 0.000 0.000 0.250 137 V C 1.364 177.426 176.094 -0.053 0.000 1.058 137 V CA 2.442 64.432 62.300 -0.517 0.000 1.064 137 V CB -0.296 31.027 31.823 -0.834 0.000 0.675 137 V HN 0.547 nan 8.190 nan 0.000 0.461 138 G N -0.449 108.249 108.800 -0.170 0.000 2.514 138 G HA2 0.000 3.960 3.960 0.000 0.000 0.245 138 G HA3 0.000 3.960 3.960 0.000 0.000 0.245 138 G C 0.638 175.541 174.900 0.004 0.000 1.488 138 G CA 0.273 45.318 45.100 -0.092 0.000 1.063 138 G HN 0.380 nan 8.290 nan 0.000 0.557 139 N N -0.318 118.370 118.700 -0.020 0.000 2.422 139 N HA 0.108 4.848 4.740 0.000 0.000 0.181 139 N C 0.264 175.756 175.510 -0.030 0.000 1.080 139 N CA 0.676 53.717 53.050 -0.014 0.000 0.893 139 N CB 0.411 38.841 38.487 -0.095 0.000 0.973 139 N HN 0.360 nan 8.380 nan 0.000 0.456 140 K N -0.675 119.743 120.400 0.031 0.000 2.555 140 K HA 0.235 4.555 4.320 0.000 0.000 0.279 140 K C -0.528 176.252 176.600 0.299 0.000 0.986 140 K CA -0.639 55.696 56.287 0.081 0.000 0.880 140 K CB 1.860 34.240 32.500 -0.200 0.000 1.474 140 K HN -0.087 nan 8.250 nan 0.000 0.433 141 T N -2.688 112.041 114.554 0.292 0.000 2.847 141 T HA 0.124 4.475 4.350 0.000 0.000 0.279 141 T C 1.313 176.218 174.700 0.342 0.000 0.984 141 T CA -0.672 61.635 62.100 0.345 0.000 0.988 141 T CB 0.622 69.795 68.868 0.509 0.000 1.040 141 T HN 0.699 nan 8.240 nan 0.000 0.528 142 c N 0.596 119.331 118.600 0.226 0.000 2.422 142 c HA 0.161 4.732 4.570 0.000 0.000 0.286 142 c C 3.013 177.209 174.090 0.178 0.000 1.412 142 c CA 0.503 56.889 56.329 0.096 0.000 1.786 142 c CB -2.196 40.318 42.510 0.006 0.000 1.835 142 c HN 0.984 nan 8.230 nan 0.000 0.533 143 A N -0.432 122.526 122.820 0.230 0.000 2.072 143 A HA 0.435 4.755 4.320 0.000 0.000 0.216 143 A C 2.029 179.680 177.584 0.112 0.000 1.156 143 A CA 1.589 53.776 52.037 0.251 0.000 0.701 143 A CB -0.455 18.805 19.000 0.432 0.000 0.816 143 A HN 1.041 nan 8.150 nan 0.000 0.458 144 G N -1.943 106.933 108.800 0.127 0.000 2.307 144 G HA2 -0.193 3.767 3.960 0.000 0.000 0.210 144 G HA3 -0.193 3.767 3.960 0.000 0.000 0.210 144 G C 0.166 174.938 174.900 -0.213 0.000 1.005 144 G CA -0.092 44.956 45.100 -0.087 0.000 0.634 144 G HN 0.309 nan 8.290 nan 0.000 0.496 145 F N 3.967 123.936 119.950 0.032 0.000 2.586 145 F HA 0.361 4.888 4.527 0.000 0.000 0.344 145 F C -0.787 175.000 175.800 -0.023 0.000 1.188 145 F CA -0.644 57.343 58.000 -0.022 0.000 1.359 145 F CB -0.202 38.758 39.000 -0.066 0.000 1.129 145 F HN -0.026 nan 8.300 nan 0.000 0.609 146 P HA -0.100 nan 4.420 nan 0.000 0.266 146 P C 0.094 177.429 177.300 0.058 0.000 1.162 146 P CA 0.479 63.593 63.100 0.024 0.000 0.758 146 P CB 0.224 31.903 31.700 -0.035 0.000 0.774 147 G N 1.404 110.227 108.800 0.038 0.000 2.975 147 G HA2 0.339 4.299 3.960 0.000 0.000 0.159 147 G HA3 0.339 4.299 3.960 0.000 0.000 0.159 147 G C 0.113 175.070 174.900 0.095 0.000 1.525 147 G CA -0.166 44.983 45.100 0.082 0.000 1.075 147 G HN 0.496 nan 8.290 nan 0.000 0.574 148 S N -1.228 114.563 115.700 0.151 0.000 2.927 148 S HA 0.162 4.632 4.470 0.000 0.000 0.246 148 S C -0.529 174.043 174.600 -0.046 0.000 0.907 148 S CA -0.606 57.693 58.200 0.165 0.000 1.326 148 S CB 0.154 63.594 63.200 0.400 0.000 1.216 148 S HN 0.382 nan 8.310 nan 0.000 0.652 149 F N 3.793 123.660 119.950 -0.138 0.000 2.541 149 F HA 0.469 4.997 4.527 0.000 0.000 0.378 149 F C 1.194 176.770 175.800 -0.373 0.000 1.068 149 F CA 0.571 58.375 58.000 -0.328 0.000 1.199 149 F CB -0.053 38.886 39.000 -0.102 0.000 1.091 149 F HN 0.392 nan 8.300 nan 0.000 0.555 150 G N 5.621 113.756 108.800 -1.109 0.000 2.333 150 G HA2 -0.331 3.629 3.960 0.000 0.000 0.296 150 G HA3 -0.331 3.629 3.960 0.000 0.000 0.296 150 G C -0.390 174.027 174.900 -0.805 0.000 1.059 150 G CA 0.595 45.160 45.100 -0.892 0.000 1.050 150 G HN 0.844 nan 8.290 nan 0.000 0.508 151 Y N -3.039 116.913 120.300 -0.580 0.000 2.749 151 Y HA 0.130 4.680 4.550 0.000 0.000 0.314 151 Y C 2.188 177.933 175.900 -0.258 0.000 0.910 151 Y CA -0.101 57.799 58.100 -0.333 0.000 1.004 151 Y CB -0.597 37.715 38.460 -0.246 0.000 1.436 151 Y HN 0.208 nan 8.280 nan 0.000 0.576 152 Y N 1.376 121.645 120.300 -0.051 0.000 2.003 152 Y HA -0.402 4.148 4.550 0.000 0.000 0.261 152 Y C 2.177 177.955 175.900 -0.204 0.000 1.211 152 Y CA 1.831 59.813 58.100 -0.197 0.000 1.098 152 Y CB -1.185 36.951 38.460 -0.540 0.000 0.925 152 Y HN 0.147 nan 8.280 nan 0.000 0.498 153 D N 0.057 120.421 120.400 -0.059 0.000 2.108 153 D HA -0.209 4.431 4.640 0.000 0.000 0.190 153 D C 2.381 178.643 176.300 -0.064 0.000 0.995 153 D CA 2.046 56.017 54.000 -0.048 0.000 0.834 153 D CB -0.608 40.184 40.800 -0.013 0.000 0.967 153 D HN 0.334 nan 8.370 nan 0.000 0.446 154 I N 1.427 121.962 120.570 -0.059 0.000 2.113 154 I HA -0.300 3.871 4.170 0.000 0.000 0.242 154 I C 2.107 178.105 176.117 -0.199 0.000 1.064 154 I CA 1.307 62.556 61.300 -0.086 0.000 1.320 154 I CB -0.365 37.637 38.000 0.003 0.000 1.028 154 I HN -0.093 nan 8.210 nan 0.000 0.406 155 D N 1.033 121.310 120.400 -0.205 0.000 2.092 155 D HA -0.181 4.459 4.640 0.000 0.000 0.193 155 D C 2.256 178.247 176.300 -0.514 0.000 0.994 155 D CA 1.749 55.468 54.000 -0.469 0.000 0.828 155 D CB -0.369 40.314 40.800 -0.195 0.000 0.963 155 D HN 0.385 nan 8.370 nan 0.000 0.450 156 A N 0.596 123.354 122.820 -0.104 0.000 1.873 156 A HA -0.298 4.023 4.320 0.000 0.000 0.218 156 A C 2.202 179.752 177.584 -0.056 0.000 1.193 156 A CA 2.266 54.330 52.037 0.045 0.000 0.629 156 A CB -0.875 18.111 19.000 -0.024 0.000 0.826 156 A HN 0.163 nan 8.150 nan 0.000 0.447 157 Q N -0.664 119.058 119.800 -0.130 0.000 2.096 157 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 157 Q C 2.163 178.025 176.000 -0.229 0.000 0.982 157 Q CA 2.405 58.130 55.803 -0.131 0.000 0.850 157 Q CB -0.769 27.900 28.738 -0.116 0.000 0.901 157 Q HN 0.701 nan 8.270 nan 0.000 0.422 158 T N 0.088 114.381 114.554 -0.435 0.000 2.622 158 T HA -0.156 4.194 4.350 0.000 0.000 0.266 158 T C 1.358 175.585 174.700 -0.789 0.000 1.047 158 T CA 1.670 63.314 62.100 -0.760 0.000 1.159 158 T CB -0.546 67.671 68.868 -1.085 0.000 0.863 158 T HN 0.219 nan 8.240 nan 0.000 0.422 159 F N 2.015 121.692 119.950 -0.454 0.000 2.095 159 F HA -0.026 4.501 4.527 0.000 0.000 0.298 159 F C 2.773 178.557 175.800 -0.026 0.000 1.104 159 F CA 0.620 58.513 58.000 -0.177 0.000 1.232 159 F CB -1.444 37.505 39.000 -0.085 0.000 0.987 159 F HN 0.147 nan 8.300 nan 0.000 0.475 160 A N 0.217 123.122 122.820 0.141 0.000 1.873 160 A HA -0.271 4.049 4.320 0.000 0.000 0.218 160 A C 1.940 179.586 177.584 0.102 0.000 1.193 160 A CA 2.390 54.488 52.037 0.103 0.000 0.629 160 A CB -1.237 17.788 19.000 0.042 0.000 0.826 160 A HN 0.352 nan 8.150 nan 0.000 0.447 161 D N -1.456 118.964 120.400 0.033 0.000 2.104 161 D HA -0.183 4.457 4.640 0.000 0.000 0.194 161 D C 1.595 178.032 176.300 0.228 0.000 0.994 161 D CA 1.364 55.405 54.000 0.069 0.000 0.830 161 D CB -0.259 40.528 40.800 -0.021 0.000 0.959 161 D HN 0.649 nan 8.370 nan 0.000 0.452 162 W N 0.317 121.657 121.300 0.066 0.000 2.364 162 W HA 0.101 4.761 4.660 0.000 0.000 0.281 162 W C 1.491 178.068 176.519 0.097 0.000 1.219 162 W CA 1.668 59.057 57.345 0.073 0.000 1.220 162 W CB -0.771 28.734 29.460 0.075 0.000 1.127 162 W HN 0.176 nan 8.180 nan 0.000 0.556 163 G N -0.419 108.587 108.800 0.342 0.000 2.215 163 G HA2 -0.161 3.800 3.960 0.000 0.000 0.198 163 G HA3 -0.161 3.800 3.960 0.000 0.000 0.198 163 G C -0.242 174.851 174.900 0.321 0.000 1.047 163 G CA -0.207 45.074 45.100 0.301 0.000 0.747 163 G HN 0.013 nan 8.290 nan 0.000 0.495 164 V N -0.014 120.057 119.914 0.262 0.000 3.003 164 V HA 0.414 4.535 4.120 0.000 0.000 0.305 164 V C 0.933 177.128 176.094 0.169 0.000 1.078 164 V CA 0.286 62.693 62.300 0.179 0.000 1.083 164 V CB 1.516 33.433 31.823 0.155 0.000 1.039 164 V HN 0.315 nan 8.190 nan 0.000 0.481 165 D N 1.116 121.608 120.400 0.153 0.000 2.498 165 D HA 0.297 4.937 4.640 0.000 0.000 0.223 165 D C -0.170 176.305 176.300 0.292 0.000 1.125 165 D CA 0.366 54.496 54.000 0.217 0.000 0.835 165 D CB 1.747 42.660 40.800 0.188 0.000 1.086 165 D HN 0.358 nan 8.370 nan 0.000 0.510 166 L N 0.906 122.256 121.223 0.211 0.000 2.592 166 L HA 0.385 4.726 4.340 0.000 0.000 0.258 166 L C -2.320 174.594 176.870 0.073 0.000 0.926 166 L CA -0.827 54.132 54.840 0.200 0.000 0.885 166 L CB 2.459 44.716 42.059 0.330 0.000 1.380 166 L HN -0.230 nan 8.230 nan 0.000 0.415 167 L N 4.350 125.604 121.223 0.053 0.000 2.349 167 L HA 0.517 4.857 4.340 0.000 0.000 0.278 167 L C -0.835 176.112 176.870 0.127 0.000 0.996 167 L CA -0.114 54.708 54.840 -0.031 0.000 0.825 167 L CB 1.435 43.385 42.059 -0.182 0.000 1.243 167 L HN 0.618 nan 8.230 nan 0.000 0.412 168 K N 5.030 125.497 120.400 0.111 0.000 2.266 168 K HA 0.238 4.558 4.320 0.000 0.000 0.274 168 K C -1.339 175.326 176.600 0.107 0.000 1.090 168 K CA -0.519 55.855 56.287 0.145 0.000 0.925 168 K CB 0.355 32.967 32.500 0.186 0.000 1.225 168 K HN 0.517 nan 8.250 nan 0.000 0.458 169 F N 4.835 124.776 119.950 -0.014 0.000 2.377 169 F HA 0.140 4.668 4.527 0.000 0.000 0.360 169 F C 0.354 176.123 175.800 -0.052 0.000 1.147 169 F CA -1.168 56.793 58.000 -0.065 0.000 1.170 169 F CB 0.169 39.227 39.000 0.096 0.000 1.339 169 F HN 0.547 nan 8.300 nan 0.000 0.552 170 D N 2.842 123.005 120.400 -0.396 0.000 2.313 170 D HA 0.267 4.907 4.640 0.000 0.000 0.247 170 D C 0.174 176.225 176.300 -0.414 0.000 1.094 170 D CA -0.146 53.706 54.000 -0.246 0.000 0.925 170 D CB 1.792 42.458 40.800 -0.222 0.000 1.188 170 D HN 0.699 nan 8.370 nan 0.000 0.430 171 G N 1.888 110.504 108.800 -0.307 0.000 4.829 171 G HA2 0.371 4.331 3.960 0.000 0.000 0.320 171 G HA3 0.371 4.331 3.960 0.000 0.000 0.320 171 G C -0.431 173.886 174.900 -0.971 0.000 1.445 171 G CA -0.307 44.331 45.100 -0.769 0.000 1.151 171 G HN 0.455 nan 8.290 nan 0.000 0.572 172 c N 0.642 118.953 118.600 -0.480 0.000 2.355 172 c HA 0.682 5.252 4.570 0.000 0.000 0.332 172 c C -0.719 173.203 174.090 -0.279 0.000 1.255 172 c CA -0.484 55.584 56.329 -0.435 0.000 1.792 172 c CB -0.428 41.846 42.510 -0.395 0.000 2.300 172 c HN 0.692 nan 8.230 nan 0.000 0.515 173 Y N 0.925 121.133 120.300 -0.155 0.000 2.837 173 Y HA -0.032 4.518 4.550 0.000 0.000 0.059 173 Y C 0.193 175.967 175.900 -0.209 0.000 2.038 173 Y CA 0.489 58.504 58.100 -0.143 0.000 1.146 173 Y CB -1.729 36.663 38.460 -0.112 0.000 1.814 173 Y HN 1.063 nan 8.280 nan 0.000 0.301 174 C N 0.703 119.963 119.300 -0.067 0.000 3.218 174 C HA 0.450 4.910 4.460 0.000 0.000 0.420 174 C C 1.083 175.987 174.990 -0.143 0.000 0.987 174 C CA -1.110 57.797 59.018 -0.185 0.000 1.196 174 C CB 1.520 29.116 27.740 -0.239 0.000 1.576 174 C HN 0.727 nan 8.230 nan 0.000 0.594 175 D N 2.096 122.395 120.400 -0.169 0.000 2.327 175 D HA -0.112 4.529 4.640 0.000 0.000 0.205 175 D C 1.272 177.510 176.300 -0.103 0.000 1.036 175 D CA 2.739 56.673 54.000 -0.110 0.000 0.897 175 D CB -0.079 40.654 40.800 -0.112 0.000 1.117 175 D HN 0.998 nan 8.370 nan 0.000 0.471 176 S N -1.379 114.244 115.700 -0.128 0.000 2.751 176 S HA 0.357 4.828 4.470 0.000 0.000 0.310 176 S C 0.930 175.416 174.600 -0.190 0.000 1.128 176 S CA -0.781 57.316 58.200 -0.172 0.000 0.931 176 S CB 1.365 64.486 63.200 -0.132 0.000 1.177 176 S HN 0.002 nan 8.310 nan 0.000 0.530 177 L N 1.170 122.237 121.223 -0.260 0.000 2.261 177 L HA -0.026 4.314 4.340 0.000 0.000 0.216 177 L C 2.561 179.376 176.870 -0.091 0.000 1.114 177 L CA 1.491 56.223 54.840 -0.180 0.000 0.777 177 L CB -1.162 40.776 42.059 -0.202 0.000 0.910 177 L HN 0.656 nan 8.230 nan 0.000 0.440 178 E N 0.416 120.566 120.200 -0.083 0.000 2.000 178 E HA -0.229 4.121 4.350 0.000 0.000 0.199 178 E C 1.931 178.517 176.600 -0.023 0.000 1.011 178 E CA 1.706 58.084 56.400 -0.037 0.000 0.836 178 E CB -0.722 28.964 29.700 -0.024 0.000 0.778 178 E HN 0.648 nan 8.360 nan 0.000 0.462 179 N N 0.811 119.496 118.700 -0.024 0.000 2.094 179 N HA -0.204 4.536 4.740 0.000 0.000 0.191 179 N C 1.966 177.463 175.510 -0.023 0.000 1.023 179 N CA 0.846 53.906 53.050 0.018 0.000 0.857 179 N CB -0.209 38.211 38.487 -0.111 0.000 1.013 179 N HN -0.016 nan 8.380 nan 0.000 0.426 180 L N 1.528 122.689 121.223 -0.102 0.000 1.913 180 L HA -0.118 4.223 4.340 0.000 0.000 0.217 180 L C 2.304 179.046 176.870 -0.214 0.000 1.086 180 L CA 1.916 56.667 54.840 -0.147 0.000 0.772 180 L CB -1.108 40.885 42.059 -0.111 0.000 0.887 180 L HN 0.129 nan 8.230 nan 0.000 0.432 181 A N -0.912 121.785 122.820 -0.205 0.000 2.023 181 A HA -0.326 3.994 4.320 0.000 0.000 0.223 181 A C 2.002 179.345 177.584 -0.401 0.000 1.180 181 A CA 2.444 54.271 52.037 -0.350 0.000 0.659 181 A CB -1.116 17.954 19.000 0.116 0.000 0.817 181 A HN 0.768 nan 8.150 nan 0.000 0.466 182 D N -1.226 119.055 120.400 -0.199 0.000 2.183 182 D HA -0.006 4.634 4.640 0.000 0.000 0.205 182 D C 2.173 178.364 176.300 -0.182 0.000 0.962 182 D CA 1.152 55.062 54.000 -0.151 0.000 0.849 182 D CB -0.555 40.228 40.800 -0.028 0.000 0.978 182 D HN 0.456 nan 8.370 nan 0.000 0.488 183 G N 0.253 108.950 108.800 -0.171 0.000 2.446 183 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 183 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 183 G C 1.471 176.072 174.900 -0.498 0.000 1.168 183 G CA 0.605 45.499 45.100 -0.343 0.000 0.771 183 G HN 0.221 nan 8.290 nan 0.000 0.551 184 Y N 1.085 121.125 120.300 -0.434 0.000 2.089 184 Y HA -0.060 4.491 4.550 0.000 0.000 0.282 184 Y C 2.977 178.640 175.900 -0.395 0.000 1.139 184 Y CA 1.810 59.666 58.100 -0.407 0.000 1.123 184 Y CB -0.183 37.666 38.460 -1.019 0.000 0.980 184 Y HN 0.109 nan 8.280 nan 0.000 0.493 185 K N -1.060 119.032 120.400 -0.513 0.000 2.103 185 K HA -0.257 4.063 4.320 0.000 0.000 0.207 185 K C 1.984 178.422 176.600 -0.269 0.000 1.048 185 K CA 1.748 57.588 56.287 -0.745 0.000 0.930 185 K CB -0.466 31.496 32.500 -0.896 0.000 0.716 185 K HN 0.541 nan 8.250 nan 0.000 0.444 186 H N 0.357 119.219 119.070 -0.348 0.000 2.253 186 H HA -0.170 4.386 4.556 0.000 0.000 0.299 186 H C 2.339 177.487 175.328 -0.300 0.000 1.064 186 H CA 1.687 57.569 56.048 -0.277 0.000 1.264 186 H CB 0.047 29.617 29.762 -0.320 0.000 1.371 186 H HN 0.008 nan 8.280 nan 0.000 0.493 187 M N 0.574 119.882 119.600 -0.488 0.000 2.143 187 M HA -0.230 4.250 4.480 0.000 0.000 0.258 187 M C 2.535 178.547 176.300 -0.480 0.000 1.071 187 M CA 1.926 56.873 55.300 -0.588 0.000 1.088 187 M CB -0.765 31.269 32.600 -0.942 0.000 1.360 187 M HN 0.248 nan 8.290 nan 0.000 0.404 188 S N -0.212 115.294 115.700 -0.324 0.000 2.359 188 S HA -0.184 4.287 4.470 0.000 0.000 0.222 188 S C 1.891 176.418 174.600 -0.121 0.000 1.038 188 S CA 1.988 60.026 58.200 -0.269 0.000 1.051 188 S CB -0.541 62.860 63.200 0.334 0.000 0.944 188 S HN 0.630 nan 8.310 nan 0.000 0.433 189 L N 1.287 122.533 121.223 0.038 0.000 2.042 189 L HA -0.092 4.248 4.340 0.000 0.000 0.210 189 L C 2.995 179.869 176.870 0.007 0.000 1.076 189 L CA 1.223 56.102 54.840 0.065 0.000 0.749 189 L CB -0.956 41.177 42.059 0.122 0.000 0.893 189 L HN 0.435 nan 8.230 nan 0.000 0.432 190 A N 0.742 123.554 122.820 -0.014 0.000 1.884 190 A HA -0.240 4.080 4.320 0.000 0.000 0.219 190 A C 2.289 179.829 177.584 -0.074 0.000 1.197 190 A CA 2.031 54.043 52.037 -0.041 0.000 0.637 190 A CB -0.967 17.965 19.000 -0.113 0.000 0.827 190 A HN 0.371 nan 8.150 nan 0.000 0.450 191 L N -0.328 120.805 121.223 -0.151 0.000 1.989 191 L HA -0.250 4.090 4.340 0.000 0.000 0.211 191 L C 2.672 179.500 176.870 -0.070 0.000 1.071 191 L CA 1.734 56.492 54.840 -0.136 0.000 0.749 191 L CB -0.815 41.085 42.059 -0.265 0.000 0.890 191 L HN 0.568 nan 8.230 nan 0.000 0.431 192 N N 0.616 119.279 118.700 -0.062 0.000 2.205 192 N HA -0.243 4.497 4.740 0.000 0.000 0.186 192 N C 1.980 177.487 175.510 -0.006 0.000 1.015 192 N CA 1.467 54.506 53.050 -0.018 0.000 0.862 192 N CB -0.050 38.438 38.487 0.000 0.000 0.986 192 N HN 0.270 nan 8.380 nan 0.000 0.429 193 R N 0.091 120.586 120.500 -0.008 0.000 2.070 193 R HA -0.120 4.220 4.340 0.000 0.000 0.232 193 R C 2.240 178.539 176.300 -0.002 0.000 1.138 193 R CA 2.235 58.335 56.100 0.001 0.000 0.936 193 R CB -0.762 29.541 30.300 0.005 0.000 0.839 193 R HN 0.444 nan 8.270 nan 0.000 0.429 194 T N -2.695 111.854 114.554 -0.009 0.000 2.836 194 T HA -0.148 4.202 4.350 0.000 0.000 0.268 194 T C 1.532 176.235 174.700 0.005 0.000 1.080 194 T CA 1.842 63.939 62.100 -0.005 0.000 1.128 194 T CB -0.494 68.372 68.868 -0.003 0.000 0.839 194 T HN 0.614 nan 8.240 nan 0.000 0.507 195 G N 1.014 109.819 108.800 0.008 0.000 2.299 195 G HA2 -0.311 3.650 3.960 0.000 0.000 0.237 195 G HA3 -0.311 3.650 3.960 0.000 0.000 0.237 195 G C 0.263 175.176 174.900 0.022 0.000 1.027 195 G CA 0.268 45.376 45.100 0.014 0.000 0.619 195 G HN 0.909 nan 8.290 nan 0.000 0.513 196 R N 1.811 122.327 120.500 0.027 0.000 2.590 196 R HA 0.540 4.880 4.340 0.000 0.000 0.274 196 R C 0.241 176.569 176.300 0.046 0.000 1.061 196 R CA 0.665 56.790 56.100 0.042 0.000 1.081 196 R CB 0.396 30.730 30.300 0.056 0.000 0.984 196 R HN 0.170 nan 8.270 nan 0.000 0.448 197 S N 5.338 121.075 115.700 0.062 0.000 2.416 197 S HA 0.320 4.790 4.470 0.000 0.000 0.302 197 S C -0.140 174.521 174.600 0.103 0.000 1.120 197 S CA -0.363 57.883 58.200 0.077 0.000 1.067 197 S CB -0.215 63.037 63.200 0.087 0.000 1.057 197 S HN 0.444 nan 8.310 nan 0.000 0.518 198 I N 3.068 123.688 120.570 0.084 0.000 2.418 198 I HA 0.266 4.436 4.170 0.000 0.000 0.287 198 I C -0.177 176.005 176.117 0.109 0.000 1.008 198 I CA -1.003 60.355 61.300 0.097 0.000 1.104 198 I CB 1.697 39.716 38.000 0.032 0.000 1.264 198 I HN 0.207 nan 8.210 nan 0.000 0.438 199 V N 6.361 126.369 119.914 0.156 0.000 2.599 199 V HA -0.094 4.026 4.120 0.000 0.000 0.300 199 V C -0.509 175.671 176.094 0.144 0.000 1.034 199 V CA 0.359 62.731 62.300 0.120 0.000 1.115 199 V CB 0.259 32.126 31.823 0.073 0.000 0.934 199 V HN 0.428 nan 8.190 nan 0.000 0.485 200 Y N 4.579 124.840 120.300 -0.065 0.000 2.402 200 Y HA 0.458 5.009 4.550 0.000 0.000 0.332 200 Y C 0.294 176.136 175.900 -0.096 0.000 0.960 200 Y CA -0.971 57.105 58.100 -0.039 0.000 1.228 200 Y CB 1.493 39.970 38.460 0.029 0.000 1.120 200 Y HN 0.572 nan 8.280 nan 0.000 0.491 201 S N 6.226 121.899 115.700 -0.044 0.000 2.420 201 S HA 0.579 5.050 4.470 0.000 0.000 0.313 201 S C -0.739 173.838 174.600 -0.038 0.000 1.079 201 S CA -0.410 57.731 58.200 -0.099 0.000 1.104 201 S CB -0.671 62.584 63.200 0.090 0.000 0.969 201 S HN 0.686 nan 8.310 nan 0.000 0.471 202 c N 3.809 122.389 118.600 -0.033 0.000 2.365 202 c HA 0.512 5.082 4.570 0.000 0.000 0.349 202 c C 1.315 175.522 174.090 0.195 0.000 1.191 202 c CA -0.679 55.701 56.329 0.085 0.000 2.114 202 c CB 0.863 43.337 42.510 -0.059 0.000 2.367 202 c HN 0.991 nan 8.230 nan 0.000 0.530 203 E N 0.001 120.356 120.200 0.259 0.000 2.558 203 E HA 0.016 4.366 4.350 0.000 0.000 0.205 203 E C 1.037 177.837 176.600 0.333 0.000 1.006 203 E CA -0.255 56.321 56.400 0.293 0.000 0.961 203 E CB 0.173 30.104 29.700 0.384 0.000 1.044 203 E HN 0.880 nan 8.360 nan 0.000 0.465 204 W N 2.190 123.284 121.300 -0.343 0.000 2.289 204 W HA -0.177 4.483 4.660 0.000 0.000 0.331 204 W C -1.392 175.087 176.519 -0.066 0.000 1.283 204 W CA 1.677 58.695 57.345 -0.546 0.000 1.252 204 W CB -1.807 27.072 29.460 -0.969 0.000 1.153 204 W HN 0.173 nan 8.180 nan 0.000 0.467 205 P HA -0.238 nan 4.420 nan 0.000 0.214 205 P C 1.932 179.394 177.300 0.271 0.000 1.163 205 P CA 2.295 65.451 63.100 0.094 0.000 0.889 205 P CB -0.618 31.160 31.700 0.130 0.000 0.790 206 L N -2.003 119.280 121.223 0.101 0.000 2.283 206 L HA -0.218 4.122 4.340 0.000 0.000 0.217 206 L C 1.690 178.436 176.870 -0.208 0.000 1.104 206 L CA 1.918 56.651 54.840 -0.178 0.000 0.772 206 L CB -1.198 40.634 42.059 -0.377 0.000 0.899 206 L HN 0.021 nan 8.230 nan 0.000 0.439 207 Y N -2.612 117.827 120.300 0.231 0.000 2.507 207 Y HA 0.147 4.697 4.550 0.000 0.000 0.263 207 Y C 2.223 178.336 175.900 0.354 0.000 1.093 207 Y CA 0.388 58.642 58.100 0.256 0.000 1.285 207 Y CB -0.234 38.349 38.460 0.205 0.000 1.115 207 Y HN 0.077 nan 8.280 nan 0.000 0.533 208 M N -1.387 118.513 119.600 0.500 0.000 2.229 208 M HA -0.120 4.360 4.480 0.000 0.000 0.264 208 M C -0.310 176.273 176.300 0.473 0.000 1.063 208 M CA 1.139 56.676 55.300 0.394 0.000 1.114 208 M CB -0.165 32.528 32.600 0.155 0.000 1.387 208 M HN 0.120 nan 8.290 nan 0.000 0.420 209 W N 2.134 123.561 121.300 0.212 0.000 2.238 209 W HA 0.201 4.861 4.660 0.000 0.000 0.321 209 W C -1.977 174.641 176.519 0.164 0.000 1.293 209 W CA -1.958 55.475 57.345 0.146 0.000 1.204 209 W CB -0.578 28.950 29.460 0.114 0.000 1.167 209 W HN -0.033 nan 8.180 nan 0.000 0.553 210 P HA 0.207 nan 4.420 nan 0.000 0.241 210 P C -0.555 176.282 177.300 -0.772 0.000 1.780 210 P CA 0.114 63.091 63.100 -0.204 0.000 1.111 210 P CB -0.035 31.491 31.700 -0.290 0.000 1.852 211 F N 0.328 120.283 119.950 0.009 0.000 1.827 211 F HA 0.165 4.693 4.527 0.000 0.000 0.264 211 F C 0.339 176.074 175.800 -0.108 0.000 1.109 211 F CA 0.135 58.118 58.000 -0.029 0.000 1.264 211 F CB 0.248 39.250 39.000 0.003 0.000 1.648 211 F HN 0.117 nan 8.300 nan 0.000 0.513 212 Q N 0.605 120.403 119.800 -0.004 0.000 2.443 212 Q HA 0.396 4.736 4.340 0.000 0.000 0.258 212 Q C -1.599 174.162 176.000 -0.398 0.000 0.967 212 Q CA -1.125 54.574 55.803 -0.174 0.000 0.951 212 Q CB 2.058 30.747 28.738 -0.081 0.000 1.459 212 Q HN -0.154 nan 8.270 nan 0.000 0.415 213 K N 2.873 122.941 120.400 -0.553 0.000 2.511 213 K HA 0.102 4.422 4.320 0.000 0.000 0.280 213 K C -2.139 174.161 176.600 -0.501 0.000 1.008 213 K CA -0.472 55.379 56.287 -0.726 0.000 1.050 213 K CB -0.205 31.988 32.500 -0.511 0.000 0.889 213 K HN 0.404 nan 8.250 nan 0.000 0.484 214 P HA -0.073 nan 4.420 nan 0.000 0.269 214 P C -0.578 176.351 177.300 -0.618 0.000 1.209 214 P CA -0.210 62.501 63.100 -0.647 0.000 0.776 214 P CB 0.549 31.702 31.700 -0.911 0.000 0.876 215 N N 1.969 120.362 118.700 -0.511 0.000 2.819 215 N HA -0.027 4.714 4.740 0.000 0.000 0.284 215 N C 0.811 176.054 175.510 -0.445 0.000 1.196 215 N CA -0.040 52.795 53.050 -0.357 0.000 1.114 215 N CB -0.852 37.488 38.487 -0.244 0.000 1.437 215 N HN 0.245 nan 8.380 nan 0.000 0.518 216 Y N 1.059 121.130 120.300 -0.381 0.000 2.181 216 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 216 Y C 2.309 177.939 175.900 -0.450 0.000 1.179 216 Y CA 1.618 59.424 58.100 -0.490 0.000 1.179 216 Y CB -0.610 37.654 38.460 -0.327 0.000 0.973 216 Y HN 0.375 nan 8.280 nan 0.000 0.519 217 T N -0.741 113.735 114.554 -0.130 0.000 2.833 217 T HA -0.221 4.129 4.350 0.000 0.000 0.269 217 T C 1.766 176.369 174.700 -0.162 0.000 1.054 217 T CA 1.541 63.565 62.100 -0.126 0.000 1.135 217 T CB -0.177 68.641 68.868 -0.084 0.000 0.869 217 T HN 0.486 nan 8.240 nan 0.000 0.466 218 E N 0.862 120.946 120.200 -0.194 0.000 2.016 218 E HA -0.056 4.294 4.350 0.000 0.000 0.190 218 E C 2.122 178.640 176.600 -0.138 0.000 0.985 218 E CA 0.841 57.165 56.400 -0.127 0.000 0.802 218 E CB -0.261 29.375 29.700 -0.108 0.000 0.762 218 E HN 0.443 nan 8.360 nan 0.000 0.448 219 I N 0.992 121.282 120.570 -0.466 0.000 2.300 219 I HA -0.312 3.859 4.170 0.000 0.000 0.252 219 I C 2.771 178.707 176.117 -0.302 0.000 1.119 219 I CA 1.424 62.371 61.300 -0.587 0.000 1.384 219 I CB -0.400 36.939 38.000 -1.101 0.000 1.062 219 I HN 0.169 nan 8.210 nan 0.000 0.426 220 R N 1.218 121.494 120.500 -0.373 0.000 2.237 220 R HA -0.137 4.203 4.340 0.000 0.000 0.219 220 R C 1.834 178.120 176.300 -0.023 0.000 1.080 220 R CA 1.018 57.020 56.100 -0.164 0.000 0.995 220 R CB 0.000 30.227 30.300 -0.122 0.000 0.875 220 R HN 0.474 nan 8.270 nan 0.000 0.462 221 Q N -1.007 118.742 119.800 -0.084 0.000 2.403 221 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 221 Q C 0.007 175.827 176.000 -0.300 0.000 0.932 221 Q CA 0.518 56.194 55.803 -0.212 0.000 0.945 221 Q CB 0.585 29.111 28.738 -0.353 0.000 1.045 221 Q HN 0.463 nan 8.270 nan 0.000 0.511 222 Y N -2.073 118.333 120.300 0.176 0.000 2.590 222 Y HA 0.199 4.749 4.550 0.000 0.000 0.263 222 Y C 0.248 176.383 175.900 0.393 0.000 1.069 222 Y CA -0.575 57.707 58.100 0.302 0.000 1.242 222 Y CB 1.139 39.849 38.460 0.418 0.000 1.357 222 Y HN -0.009 nan 8.280 nan 0.000 0.556 223 c N -0.269 118.583 118.600 0.421 0.000 2.797 223 c HA 0.257 4.827 4.570 0.000 0.000 0.306 223 c C 1.230 175.504 174.090 0.306 0.000 1.207 223 c CA -0.932 55.605 56.329 0.346 0.000 1.507 223 c CB 1.451 44.168 42.510 0.345 0.000 2.028 223 c HN 0.448 nan 8.230 nan 0.000 0.475 224 N N -0.043 118.717 118.700 0.100 0.000 2.409 224 N HA 0.029 4.769 4.740 0.000 0.000 0.179 224 N C -0.492 174.984 175.510 -0.056 0.000 1.032 224 N CA 0.818 53.854 53.050 -0.024 0.000 0.898 224 N CB 0.089 38.484 38.487 -0.152 0.000 0.971 224 N HN 0.918 nan 8.380 nan 0.000 0.441 225 H N -3.207 115.887 119.070 0.040 0.000 3.057 225 H HA 0.353 4.909 4.556 0.000 0.000 0.308 225 H C -1.898 173.345 175.328 -0.142 0.000 1.276 225 H CA -1.569 54.268 56.048 -0.351 0.000 1.325 225 H CB -0.468 29.152 29.762 -0.236 0.000 1.963 225 H HN 0.116 nan 8.280 nan 0.000 0.524 226 W N 0.283 121.692 121.300 0.182 0.000 2.962 226 W HA 0.816 5.476 4.660 0.000 0.000 0.341 226 W C -0.979 175.586 176.519 0.077 0.000 1.155 226 W CA -1.280 56.127 57.345 0.103 0.000 1.165 226 W CB 1.156 30.671 29.460 0.091 0.000 1.435 226 W HN 0.448 nan 8.180 nan 0.000 0.546 227 R N 1.892 122.531 120.500 0.231 0.000 2.410 227 R HA 0.300 4.641 4.340 0.000 0.000 0.288 227 R C 0.036 176.428 176.300 0.154 0.000 1.051 227 R CA -0.324 55.828 56.100 0.086 0.000 1.021 227 R CB 1.116 31.421 30.300 0.009 0.000 1.032 227 R HN 0.676 nan 8.270 nan 0.000 0.481 228 N N 0.683 119.398 118.700 0.026 0.000 2.765 228 N HA 0.021 4.761 4.740 0.000 0.000 0.230 228 N C 0.186 175.387 175.510 -0.516 0.000 1.022 228 N CA 0.306 53.339 53.050 -0.028 0.000 1.106 228 N CB -0.186 38.405 38.487 0.173 0.000 1.527 228 N HN 0.291 nan 8.380 nan 0.000 0.507 229 F N 2.196 121.571 119.950 -0.958 0.000 2.368 229 F HA 0.613 5.141 4.527 0.000 0.000 0.315 229 F C 0.820 176.255 175.800 -0.610 0.000 1.145 229 F CA -1.293 56.004 58.000 -1.172 0.000 1.095 229 F CB 0.277 38.496 39.000 -1.302 0.000 1.286 229 F HN 0.162 nan 8.300 nan 0.000 0.530 230 A N 2.256 124.000 122.820 -1.794 0.000 2.339 230 A HA 0.099 4.419 4.320 0.000 0.000 0.272 230 A C 0.365 177.470 177.584 -0.798 0.000 1.182 230 A CA -0.037 51.288 52.037 -1.188 0.000 0.819 230 A CB -0.439 17.865 19.000 -1.160 0.000 1.115 230 A HN 0.801 nan 8.150 nan 0.000 0.512 231 D N -1.280 118.850 120.400 -0.450 0.000 2.312 231 D HA 0.296 4.936 4.640 0.000 0.000 0.244 231 D C -0.299 175.923 176.300 -0.131 0.000 1.328 231 D CA 0.557 54.438 54.000 -0.198 0.000 0.965 231 D CB 0.599 41.367 40.800 -0.052 0.000 1.140 231 D HN 0.446 nan 8.370 nan 0.000 0.523 232 I N -0.191 120.382 120.570 0.005 0.000 2.582 232 I HA 0.143 4.313 4.170 0.000 0.000 0.292 232 I C -1.239 174.899 176.117 0.035 0.000 1.066 232 I CA -0.706 60.616 61.300 0.036 0.000 1.053 232 I CB 1.824 39.872 38.000 0.079 0.000 1.241 232 I HN 0.123 nan 8.210 nan 0.000 0.421 233 D N 4.939 125.356 120.400 0.028 0.000 2.277 233 D HA 0.148 4.788 4.640 0.000 0.000 0.250 233 D C -0.780 175.533 176.300 0.022 0.000 1.032 233 D CA -0.175 53.834 54.000 0.015 0.000 0.947 233 D CB 1.509 42.319 40.800 0.016 0.000 1.159 233 D HN 0.461 nan 8.370 nan 0.000 0.460 234 D N 0.359 120.770 120.400 0.019 0.000 2.767 234 D HA 0.086 4.726 4.640 0.000 0.000 0.231 234 D C -0.785 175.556 176.300 0.068 0.000 1.105 234 D CA -0.152 53.876 54.000 0.046 0.000 1.024 234 D CB -0.487 40.368 40.800 0.093 0.000 1.123 234 D HN 0.274 nan 8.370 nan 0.000 0.470 235 S N 0.290 116.036 115.700 0.077 0.000 2.564 235 S HA 0.205 4.675 4.470 0.000 0.000 0.274 235 S C 0.679 175.392 174.600 0.187 0.000 1.124 235 S CA -1.106 57.162 58.200 0.114 0.000 0.869 235 S CB 0.687 63.932 63.200 0.077 0.000 1.105 235 S HN 0.444 nan 8.310 nan 0.000 0.472 236 W N 2.327 123.623 121.300 -0.006 0.000 2.381 236 W HA -0.141 4.519 4.660 0.000 0.000 0.301 236 W C 1.677 178.200 176.519 0.008 0.000 1.205 236 W CA 1.547 58.885 57.345 -0.012 0.000 1.285 236 W CB -0.145 29.306 29.460 -0.015 0.000 1.133 236 W HN 0.876 nan 8.180 nan 0.000 0.521 237 K N 1.070 121.430 120.400 -0.067 0.000 2.020 237 K HA -0.268 4.052 4.320 0.000 0.000 0.212 237 K C 2.303 178.811 176.600 -0.154 0.000 1.050 237 K CA 2.486 58.654 56.287 -0.199 0.000 0.929 237 K CB -1.080 31.383 32.500 -0.062 0.000 0.714 237 K HN 0.027 nan 8.250 nan 0.000 0.443 238 S N -0.500 115.185 115.700 -0.026 0.000 2.400 238 S HA -0.075 4.395 4.470 0.000 0.000 0.232 238 S C 1.893 176.524 174.600 0.052 0.000 1.025 238 S CA 1.349 59.577 58.200 0.045 0.000 0.993 238 S CB -0.284 62.955 63.200 0.066 0.000 0.808 238 S HN 0.382 nan 8.310 nan 0.000 0.478 239 I N 0.511 121.080 120.570 -0.001 0.000 2.277 239 I HA -0.124 4.046 4.170 0.000 0.000 0.243 239 I C 2.477 178.508 176.117 -0.143 0.000 1.094 239 I CA 0.956 62.277 61.300 0.035 0.000 1.393 239 I CB -0.290 37.803 38.000 0.154 0.000 1.078 239 I HN 0.284 nan 8.210 nan 0.000 0.417 240 K N 0.996 121.078 120.400 -0.531 0.000 2.000 240 K HA -0.240 4.080 4.320 0.000 0.000 0.218 240 K C 2.228 178.677 176.600 -0.251 0.000 1.053 240 K CA 2.443 58.370 56.287 -0.601 0.000 0.946 240 K CB -0.461 31.538 32.500 -0.836 0.000 0.723 240 K HN 0.366 nan 8.250 nan 0.000 0.446 241 S N 1.460 117.041 115.700 -0.197 0.000 2.381 241 S HA -0.248 4.223 4.470 0.000 0.000 0.230 241 S C 2.060 176.518 174.600 -0.237 0.000 1.052 241 S CA 1.759 59.863 58.200 -0.160 0.000 1.068 241 S CB -1.001 62.160 63.200 -0.066 0.000 0.918 241 S HN 0.266 nan 8.310 nan 0.000 0.448 242 I N 1.687 122.198 120.570 -0.097 0.000 2.163 242 I HA -0.199 3.972 4.170 0.000 0.000 0.243 242 I C 2.630 178.765 176.117 0.030 0.000 1.085 242 I CA 1.528 62.800 61.300 -0.048 0.000 1.347 242 I CB -0.585 37.569 38.000 0.256 0.000 1.044 242 I HN 0.301 nan 8.210 nan 0.000 0.408 243 L N 0.307 121.564 121.223 0.057 0.000 1.994 243 L HA -0.251 4.089 4.340 0.000 0.000 0.208 243 L C 2.311 179.297 176.870 0.193 0.000 1.071 243 L CA 1.472 56.379 54.840 0.113 0.000 0.745 243 L CB -0.806 41.272 42.059 0.032 0.000 0.892 243 L HN 0.265 nan 8.230 nan 0.000 0.431 244 D N -0.899 119.557 120.400 0.093 0.000 2.149 244 D HA -0.249 4.392 4.640 0.000 0.000 0.198 244 D C 1.692 178.052 176.300 0.100 0.000 0.990 244 D CA 1.255 55.311 54.000 0.094 0.000 0.839 244 D CB -0.285 40.520 40.800 0.010 0.000 0.948 244 D HN 0.459 nan 8.370 nan 0.000 0.460 245 W N 1.405 122.597 121.300 -0.181 0.000 2.379 245 W HA -0.175 4.485 4.660 0.000 0.000 0.307 245 W C 2.393 178.841 176.519 -0.119 0.000 1.200 245 W CA 1.818 59.028 57.345 -0.225 0.000 1.297 245 W CB -0.528 28.538 29.460 -0.657 0.000 1.140 245 W HN -0.194 nan 8.180 nan 0.000 0.507 246 T N -0.194 114.527 114.554 0.279 0.000 2.684 246 T HA -0.276 4.074 4.350 0.000 0.000 0.267 246 T C 2.007 176.694 174.700 -0.022 0.000 1.036 246 T CA 2.053 64.251 62.100 0.163 0.000 1.148 246 T CB -0.875 68.163 68.868 0.284 0.000 0.863 246 T HN 0.220 nan 8.240 nan 0.000 0.436 247 S N 0.561 116.335 115.700 0.124 0.000 2.359 247 S HA -0.129 4.341 4.470 0.000 0.000 0.222 247 S C 1.109 175.673 174.600 -0.061 0.000 1.038 247 S CA 0.986 59.202 58.200 0.026 0.000 1.051 247 S CB -0.513 62.766 63.200 0.132 0.000 0.944 247 S HN 0.501 nan 8.310 nan 0.000 0.433 248 F N 2.485 122.314 119.950 -0.201 0.000 2.730 248 F HA 0.347 4.874 4.527 0.000 0.000 0.333 248 F C 0.802 176.385 175.800 -0.363 0.000 1.215 248 F CA 0.051 57.904 58.000 -0.245 0.000 1.388 248 F CB -0.919 37.952 39.000 -0.215 0.000 1.418 248 F HN 0.196 nan 8.300 nan 0.000 0.576 249 N N -0.050 118.318 118.700 -0.554 0.000 1.844 249 N HA -0.118 4.622 4.740 0.000 0.000 0.232 249 N C 1.438 176.734 175.510 -0.356 0.000 1.452 249 N CA 0.521 53.188 53.050 -0.637 0.000 0.701 249 N CB 0.059 37.965 38.487 -0.968 0.000 1.038 249 N HN 0.488 nan 8.380 nan 0.000 0.573 250 Q N 0.925 120.577 119.800 -0.246 0.000 2.242 250 Q HA -0.232 4.109 4.340 0.000 0.000 0.211 250 Q C 0.847 176.758 176.000 -0.149 0.000 0.992 250 Q CA 1.568 57.280 55.803 -0.152 0.000 0.889 250 Q CB -0.262 28.408 28.738 -0.114 0.000 0.913 250 Q HN 0.138 nan 8.270 nan 0.000 0.422 251 E N 1.177 121.274 120.200 -0.172 0.000 2.068 251 E HA -0.203 4.147 4.350 0.000 0.000 0.207 251 E C 2.024 178.558 176.600 -0.110 0.000 1.032 251 E CA 2.046 58.363 56.400 -0.139 0.000 0.839 251 E CB -0.101 29.513 29.700 -0.145 0.000 0.758 251 E HN 0.428 nan 8.360 nan 0.000 0.457 252 R N -0.321 120.115 120.500 -0.106 0.000 2.093 252 R HA 0.093 4.433 4.340 0.000 0.000 0.224 252 R C 2.599 178.808 176.300 -0.152 0.000 1.101 252 R CA 1.398 57.469 56.100 -0.048 0.000 0.979 252 R CB -0.282 30.067 30.300 0.083 0.000 0.877 252 R HN 0.379 nan 8.270 nan 0.000 0.441 253 I N -3.028 117.410 120.570 -0.221 0.000 2.512 253 I HA 0.010 4.180 4.170 0.000 0.000 0.247 253 I C 2.056 178.095 176.117 -0.131 0.000 1.094 253 I CA 0.470 61.581 61.300 -0.314 0.000 1.427 253 I CB -0.705 37.149 38.000 -0.243 0.000 1.149 253 I HN -0.200 nan 8.210 nan 0.000 0.438 254 V N 2.426 122.297 119.914 -0.072 0.000 2.495 254 V HA -0.358 3.762 4.120 0.000 0.000 0.260 254 V C 2.263 178.358 176.094 0.003 0.000 1.097 254 V CA 2.761 65.059 62.300 -0.003 0.000 1.105 254 V CB -0.869 30.965 31.823 0.017 0.000 0.678 254 V HN 0.625 nan 8.190 nan 0.000 0.469 255 D N -0.399 119.980 120.400 -0.034 0.000 2.113 255 D HA -0.094 4.546 4.640 0.000 0.000 0.206 255 D C 1.925 178.215 176.300 -0.018 0.000 0.979 255 D CA 1.855 55.840 54.000 -0.026 0.000 0.862 255 D CB -0.327 40.447 40.800 -0.043 0.000 1.013 255 D HN 0.379 nan 8.370 nan 0.000 0.455 256 V N -0.756 119.142 119.914 -0.026 0.000 3.284 256 V HA 0.159 4.279 4.120 0.000 0.000 0.273 256 V C 0.884 177.011 176.094 0.055 0.000 1.178 256 V CA 0.621 62.924 62.300 0.004 0.000 1.177 256 V CB -1.964 29.856 31.823 -0.005 0.000 0.793 256 V HN 0.281 nan 8.190 nan 0.000 0.536 257 A N -0.003 122.837 122.820 0.033 0.000 2.354 257 A HA 0.783 5.103 4.320 0.000 0.000 0.269 257 A C 0.614 178.116 177.584 -0.137 0.000 1.109 257 A CA 0.520 52.552 52.037 -0.009 0.000 0.800 257 A CB 0.224 19.262 19.000 0.063 0.000 1.045 257 A HN 1.588 nan 8.150 nan 0.000 0.489 258 G N 1.015 109.529 108.800 -0.476 0.000 2.320 258 G HA2 0.451 4.411 3.960 0.000 0.000 0.297 258 G HA3 0.451 4.411 3.960 0.000 0.000 0.297 258 G C -3.543 170.640 174.900 -1.194 0.000 1.344 258 G CA -0.811 43.939 45.100 -0.583 0.000 0.851 258 G HN 0.489 nan 8.290 nan 0.000 0.567 259 P HA 0.293 nan 4.420 nan 0.000 0.261 259 P C 1.135 178.204 177.300 -0.385 0.000 1.173 259 P CA 2.468 65.332 63.100 -0.394 0.000 0.760 259 P CB 0.843 32.520 31.700 -0.038 0.000 0.783 260 G N 2.089 110.727 108.800 -0.270 0.000 2.490 260 G HA2 -0.102 3.859 3.960 0.000 0.000 0.214 260 G HA3 -0.102 3.859 3.960 0.000 0.000 0.214 260 G C 0.326 175.104 174.900 -0.204 0.000 1.151 260 G CA -0.191 44.829 45.100 -0.133 0.000 0.684 260 G HN 0.923 nan 8.290 nan 0.000 0.518 261 G N -0.821 107.673 108.800 -0.510 0.000 2.719 261 G HA2 0.585 4.545 3.960 0.000 0.000 0.298 261 G HA3 0.585 4.545 3.960 0.000 0.000 0.298 261 G C -0.950 173.427 174.900 -0.873 0.000 1.433 261 G CA -0.328 44.554 45.100 -0.362 0.000 1.034 261 G HN 0.549 nan 8.290 nan 0.000 0.517 262 W N 0.211 121.161 121.300 -0.585 0.000 2.992 262 W HA 0.507 5.168 4.660 0.000 0.000 0.342 262 W C -0.108 175.755 176.519 -1.093 0.000 1.176 262 W CA -1.088 55.897 57.345 -0.600 0.000 1.118 262 W CB 1.460 30.712 29.460 -0.347 0.000 1.457 262 W HN 0.232 nan 8.180 nan 0.000 0.573 263 N N 1.845 120.310 118.700 -0.391 0.000 2.434 263 N HA 0.099 4.839 4.740 0.000 0.000 0.272 263 N C -1.433 173.863 175.510 -0.357 0.000 1.040 263 N CA -0.103 52.683 53.050 -0.440 0.000 0.956 263 N CB 1.330 39.751 38.487 -0.111 0.000 1.108 263 N HN 0.420 nan 8.380 nan 0.000 0.481 264 D N 3.058 123.238 120.400 -0.368 0.000 2.441 264 D HA 0.356 4.996 4.640 0.000 0.000 0.231 264 D C -1.906 174.267 176.300 -0.213 0.000 1.073 264 D CA -2.050 51.763 54.000 -0.312 0.000 0.850 264 D CB 1.833 42.442 40.800 -0.319 0.000 1.062 264 D HN 0.158 nan 8.370 nan 0.000 0.524 265 P HA 0.123 nan 4.420 nan 0.000 0.214 265 P C -0.562 176.752 177.300 0.023 0.000 1.162 265 P CA 0.574 63.569 63.100 -0.174 0.000 0.874 265 P CB 0.362 31.727 31.700 -0.557 0.000 0.784 266 D N -4.679 115.808 120.400 0.145 0.000 3.293 266 D HA 0.047 4.687 4.640 0.000 0.000 0.305 266 D C -0.700 175.785 176.300 0.308 0.000 1.054 266 D CA -0.554 53.546 54.000 0.168 0.000 0.709 266 D CB -0.319 40.561 40.800 0.134 0.000 1.466 266 D HN -0.210 nan 8.370 nan 0.000 0.499 267 M N 0.579 120.272 119.600 0.154 0.000 2.189 267 M HA -0.022 4.458 4.480 0.000 0.000 0.319 267 M C 0.407 176.713 176.300 0.011 0.000 0.991 267 M CA 0.777 56.145 55.300 0.113 0.000 1.000 267 M CB 0.038 32.660 32.600 0.037 0.000 1.542 267 M HN 0.202 nan 8.290 nan 0.000 0.442 268 L N 2.779 123.958 121.223 -0.074 0.000 2.283 268 L HA 0.146 4.486 4.340 0.000 0.000 0.287 268 L C 0.804 177.547 176.870 -0.212 0.000 1.073 268 L CA -0.639 54.043 54.840 -0.263 0.000 0.822 268 L CB 0.748 42.677 42.059 -0.216 0.000 1.186 268 L HN 0.703 nan 8.230 nan 0.000 0.436 269 V N 1.888 121.668 119.914 -0.223 0.000 3.563 269 V HA 0.195 4.316 4.120 0.000 0.000 0.299 269 V C 0.855 176.848 176.094 -0.169 0.000 1.290 269 V CA -0.117 62.084 62.300 -0.165 0.000 1.201 269 V CB -1.057 30.698 31.823 -0.114 0.000 1.045 269 V HN 0.476 nan 8.190 nan 0.000 0.425 270 I N 1.915 122.370 120.570 -0.192 0.000 2.575 270 I HA 0.568 4.738 4.170 0.000 0.000 0.285 270 I C 1.515 177.549 176.117 -0.138 0.000 1.085 270 I CA 1.027 62.232 61.300 -0.159 0.000 1.403 270 I CB 0.731 38.638 38.000 -0.155 0.000 1.409 270 I HN 0.436 nan 8.210 nan 0.000 0.557 271 G N 3.763 112.489 108.800 -0.123 0.000 2.259 271 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 271 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 271 G C 0.408 175.128 174.900 -0.299 0.000 1.001 271 G CA -0.000 45.016 45.100 -0.139 0.000 0.627 271 G HN 0.591 nan 8.290 nan 0.000 0.501 272 N N -0.135 118.346 118.700 -0.365 0.000 2.254 272 N HA 0.620 5.360 4.740 0.000 0.000 0.252 272 N C 1.330 176.337 175.510 -0.839 0.000 1.311 272 N CA 1.309 53.916 53.050 -0.738 0.000 0.931 272 N CB -0.286 38.033 38.487 -0.281 0.000 1.088 272 N HN 0.352 nan 8.380 nan 0.000 0.421 273 F N -3.384 116.541 119.950 -0.041 0.000 2.835 273 F HA 0.426 4.953 4.527 0.000 0.000 0.341 273 F C 1.911 177.700 175.800 -0.018 0.000 0.940 273 F CA -0.373 57.612 58.000 -0.025 0.000 1.125 273 F CB -0.289 38.693 39.000 -0.030 0.000 0.974 273 F HN 0.291 nan 8.300 nan 0.000 0.601 274 G N 2.511 111.463 108.800 0.252 0.000 2.470 274 G HA2 0.024 3.984 3.960 0.000 0.000 0.220 274 G HA3 0.024 3.984 3.960 0.000 0.000 0.220 274 G C 0.644 175.599 174.900 0.093 0.000 1.121 274 G CA 0.494 45.675 45.100 0.136 0.000 0.766 274 G HN 0.118 nan 8.290 nan 0.000 0.553 275 L N 1.307 122.564 121.223 0.056 0.000 2.343 275 L HA 0.415 4.755 4.340 0.000 0.000 0.275 275 L C 0.848 177.706 176.870 -0.019 0.000 1.056 275 L CA -0.776 54.063 54.840 -0.001 0.000 0.804 275 L CB 1.839 43.870 42.059 -0.047 0.000 1.203 275 L HN 0.182 nan 8.230 nan 0.000 0.440 276 S N 1.121 116.776 115.700 -0.076 0.000 2.671 276 S HA 0.135 4.605 4.470 0.000 0.000 0.272 276 S C 0.809 175.406 174.600 -0.004 0.000 1.174 276 S CA -0.659 57.523 58.200 -0.030 0.000 1.004 276 S CB 0.899 64.049 63.200 -0.084 0.000 1.077 276 S HN 0.869 nan 8.310 nan 0.000 0.553 277 W N 1.299 122.531 121.300 -0.114 0.000 2.380 277 W HA -0.143 4.518 4.660 0.000 0.000 0.317 277 W C 1.780 178.221 176.519 -0.130 0.000 1.196 277 W CA 1.525 58.809 57.345 -0.102 0.000 1.307 277 W CB -0.729 28.685 29.460 -0.078 0.000 1.157 277 W HN 0.693 nan 8.180 nan 0.000 0.483 278 N N 0.621 119.194 118.700 -0.211 0.000 2.272 278 N HA -0.223 4.517 4.740 0.000 0.000 0.185 278 N C 1.667 176.905 175.510 -0.453 0.000 1.014 278 N CA 1.624 54.466 53.050 -0.347 0.000 0.870 278 N CB -0.378 38.006 38.487 -0.171 0.000 0.975 278 N HN 0.499 nan 8.380 nan 0.000 0.433 279 Q N 0.550 120.073 119.800 -0.461 0.000 2.096 279 Q HA -0.029 4.311 4.340 0.000 0.000 0.197 279 Q C 1.986 177.746 176.000 -0.400 0.000 0.964 279 Q CA 0.872 56.341 55.803 -0.558 0.000 0.838 279 Q CB 0.134 28.530 28.738 -0.568 0.000 0.906 279 Q HN 0.423 nan 8.270 nan 0.000 0.444 280 Q N -0.133 119.432 119.800 -0.391 0.000 2.079 280 Q HA -0.145 4.196 4.340 0.000 0.000 0.200 280 Q C 2.364 178.104 176.000 -0.432 0.000 0.974 280 Q CA 1.811 57.392 55.803 -0.369 0.000 0.840 280 Q CB -0.333 28.199 28.738 -0.343 0.000 0.898 280 Q HN 0.412 nan 8.270 nan 0.000 0.430 281 V N -1.155 118.397 119.914 -0.603 0.000 2.332 281 V HA -0.262 3.859 4.120 0.000 0.000 0.248 281 V C 2.040 177.956 176.094 -0.297 0.000 1.055 281 V CA 2.277 64.284 62.300 -0.488 0.000 1.038 281 V CB -1.430 30.065 31.823 -0.547 0.000 0.651 281 V HN 0.230 nan 8.190 nan 0.000 0.450 282 T N 0.024 114.409 114.554 -0.281 0.000 2.635 282 T HA -0.335 4.015 4.350 0.000 0.000 0.267 282 T C 1.925 176.554 174.700 -0.117 0.000 1.040 282 T CA 2.537 64.537 62.100 -0.167 0.000 1.156 282 T CB -0.437 68.352 68.868 -0.132 0.000 0.863 282 T HN 0.736 nan 8.240 nan 0.000 0.430 283 Q N -0.131 119.565 119.800 -0.174 0.000 2.061 283 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 283 Q C 2.346 178.200 176.000 -0.242 0.000 0.984 283 Q CA 1.745 57.374 55.803 -0.289 0.000 0.846 283 Q CB -0.205 28.225 28.738 -0.513 0.000 0.902 283 Q HN 0.446 nan 8.270 nan 0.000 0.421 284 M N 0.191 119.663 119.600 -0.214 0.000 2.067 284 M HA -0.114 4.366 4.480 0.000 0.000 0.260 284 M C 2.007 178.309 176.300 0.003 0.000 1.069 284 M CA 2.058 57.298 55.300 -0.100 0.000 1.117 284 M CB -0.477 32.060 32.600 -0.104 0.000 1.334 284 M HN 0.261 nan 8.290 nan 0.000 0.407 285 A N -0.032 122.760 122.820 -0.046 0.000 1.892 285 A HA -0.188 4.132 4.320 0.000 0.000 0.218 285 A C 2.212 179.801 177.584 0.009 0.000 1.188 285 A CA 2.112 54.133 52.037 -0.027 0.000 0.631 285 A CB -1.280 17.680 19.000 -0.067 0.000 0.822 285 A HN 0.592 nan 8.150 nan 0.000 0.447 286 L N -2.275 118.960 121.223 0.021 0.000 2.217 286 L HA -0.108 4.232 4.340 0.000 0.000 0.211 286 L C 2.464 179.438 176.870 0.172 0.000 1.107 286 L CA 0.457 55.302 54.840 0.008 0.000 0.783 286 L CB -0.232 41.757 42.059 -0.118 0.000 0.919 286 L HN 0.633 nan 8.230 nan 0.000 0.442 287 W N -0.496 120.741 121.300 -0.105 0.000 2.425 287 W HA -0.160 4.500 4.660 0.000 0.000 0.277 287 W C 2.395 178.871 176.519 -0.072 0.000 1.231 287 W CA 0.628 57.928 57.345 -0.074 0.000 1.248 287 W CB 0.107 29.536 29.460 -0.050 0.000 1.117 287 W HN 0.223 nan 8.180 nan 0.000 0.568 288 A N 0.223 123.132 122.820 0.148 0.000 1.897 288 A HA -0.168 4.152 4.320 0.000 0.000 0.215 288 A C 1.747 179.336 177.584 0.007 0.000 1.181 288 A CA 1.124 53.189 52.037 0.046 0.000 0.620 288 A CB -0.863 18.157 19.000 0.034 0.000 0.821 288 A HN 0.084 nan 8.150 nan 0.000 0.443 289 I N -0.306 120.277 120.570 0.022 0.000 2.361 289 I HA -0.176 3.994 4.170 0.000 0.000 0.251 289 I C 1.748 177.885 176.117 0.033 0.000 1.133 289 I CA 1.410 62.730 61.300 0.034 0.000 1.413 289 I CB -0.909 37.143 38.000 0.086 0.000 1.073 289 I HN 0.380 nan 8.210 nan 0.000 0.424 290 M N 0.436 120.030 119.600 -0.010 0.000 2.571 290 M HA 0.276 4.756 4.480 0.000 0.000 0.235 290 M C 0.857 177.109 176.300 -0.081 0.000 1.216 290 M CA -0.188 55.089 55.300 -0.038 0.000 0.979 290 M CB -0.007 32.505 32.600 -0.146 0.000 1.616 290 M HN 0.169 nan 8.290 nan 0.000 0.469 291 A N 1.362 124.135 122.820 -0.079 0.000 2.208 291 A HA -0.046 4.274 4.320 0.000 0.000 0.277 291 A C 0.484 177.924 177.584 -0.239 0.000 1.377 291 A CA 0.770 52.715 52.037 -0.154 0.000 0.758 291 A CB -1.611 17.386 19.000 -0.006 0.000 1.122 291 A HN 0.695 nan 8.150 nan 0.000 0.350 292 A N 1.171 123.831 122.820 -0.267 0.000 2.306 292 A HA 0.810 5.130 4.320 0.000 0.000 0.330 292 A C -2.379 175.029 177.584 -0.294 0.000 1.146 292 A CA -2.003 49.833 52.037 -0.334 0.000 0.827 292 A CB 0.609 19.282 19.000 -0.546 0.000 1.178 292 A HN 0.374 nan 8.150 nan 0.000 0.490 293 P HA 0.215 nan 4.420 nan 0.000 0.271 293 P C -0.951 176.406 177.300 0.094 0.000 1.226 293 P CA 0.276 63.208 63.100 -0.281 0.000 0.765 293 P CB 0.316 31.618 31.700 -0.663 0.000 0.835 294 L N 4.761 126.142 121.223 0.263 0.000 2.282 294 L HA 0.355 4.695 4.340 0.000 0.000 0.287 294 L C -0.366 176.890 176.870 0.643 0.000 1.075 294 L CA -0.174 54.919 54.840 0.422 0.000 0.839 294 L CB -0.390 41.850 42.059 0.301 0.000 1.219 294 L HN 0.280 nan 8.230 nan 0.000 0.434 295 F N 3.074 123.112 119.950 0.146 0.000 2.434 295 F HA 0.458 4.986 4.527 0.000 0.000 0.355 295 F C 0.472 176.246 175.800 -0.043 0.000 1.115 295 F CA -0.827 57.222 58.000 0.083 0.000 1.010 295 F CB 1.389 40.408 39.000 0.031 0.000 1.234 295 F HN 0.372 nan 8.300 nan 0.000 0.439 296 M N 1.638 121.224 119.600 -0.023 0.000 2.232 296 M HA 0.238 4.718 4.480 0.000 0.000 0.321 296 M C 0.431 176.477 176.300 -0.424 0.000 1.101 296 M CA 0.302 55.484 55.300 -0.196 0.000 1.181 296 M CB 0.780 33.222 32.600 -0.263 0.000 1.432 296 M HN 0.470 nan 8.290 nan 0.000 0.457 297 S N 2.225 117.704 115.700 -0.369 0.000 2.413 297 S HA 0.435 4.905 4.470 0.000 0.000 0.170 297 S C -1.534 172.917 174.600 -0.247 0.000 1.294 297 S CA -0.810 57.105 58.200 -0.475 0.000 1.201 297 S CB -0.129 62.881 63.200 -0.318 0.000 1.328 297 S HN 0.880 nan 8.310 nan 0.000 0.418 298 N N 0.803 119.484 118.700 -0.032 0.000 3.106 298 N HA 0.393 5.133 4.740 0.000 0.000 0.253 298 N C -2.001 173.631 175.510 0.203 0.000 1.506 298 N CA -0.873 52.156 53.050 -0.034 0.000 0.876 298 N CB 0.524 38.947 38.487 -0.106 0.000 1.452 298 N HN 0.086 nan 8.380 nan 0.000 0.542 299 D N 0.439 120.863 120.400 0.040 0.000 2.467 299 D HA 0.235 4.875 4.640 0.000 0.000 0.220 299 D C 0.097 176.385 176.300 -0.021 0.000 1.103 299 D CA -0.431 53.642 54.000 0.122 0.000 0.886 299 D CB 0.454 41.332 40.800 0.131 0.000 1.025 299 D HN 0.543 nan 8.370 nan 0.000 0.514 300 L N 3.380 124.526 121.223 -0.128 0.000 2.834 300 L HA 0.023 4.363 4.340 0.000 0.000 0.252 300 L C 2.177 178.979 176.870 -0.114 0.000 1.152 300 L CA 0.672 55.405 54.840 -0.178 0.000 0.898 300 L CB -0.495 41.326 42.059 -0.397 0.000 1.078 300 L HN 0.227 nan 8.230 nan 0.000 0.439 301 R N -1.423 118.972 120.500 -0.174 0.000 2.121 301 R HA 0.178 4.518 4.340 0.000 0.000 0.206 301 R C 0.354 176.413 176.300 -0.402 0.000 1.094 301 R CA 0.315 56.215 56.100 -0.332 0.000 1.055 301 R CB 0.259 30.261 30.300 -0.497 0.000 0.964 301 R HN 0.387 nan 8.270 nan 0.000 0.473 302 H N 0.198 119.274 119.070 0.010 0.000 2.351 302 H HA 0.288 4.844 4.556 0.000 0.000 0.232 302 H C -0.785 174.530 175.328 -0.023 0.000 1.452 302 H CA -0.234 55.815 56.048 0.002 0.000 1.236 302 H CB 0.171 29.938 29.762 0.009 0.000 1.579 302 H HN 0.131 nan 8.280 nan 0.000 0.535 303 I N 1.866 122.471 120.570 0.058 0.000 2.441 303 I HA 0.207 4.377 4.170 0.000 0.000 0.295 303 I C 0.352 176.504 176.117 0.058 0.000 0.994 303 I CA -0.621 60.701 61.300 0.036 0.000 1.144 303 I CB 1.157 39.191 38.000 0.056 0.000 1.314 303 I HN 0.250 nan 8.210 nan 0.000 0.445 304 S N 6.529 122.250 115.700 0.035 0.000 2.559 304 S HA 0.150 4.620 4.470 0.000 0.000 0.282 304 S C -2.090 172.542 174.600 0.053 0.000 1.336 304 S CA -0.670 57.550 58.200 0.035 0.000 1.037 304 S CB 0.453 63.667 63.200 0.024 0.000 0.853 304 S HN 0.548 nan 8.310 nan 0.000 0.523 305 P HA -0.051 nan 4.420 nan 0.000 0.219 305 P C 1.686 178.997 177.300 0.019 0.000 1.154 305 P CA 0.847 63.956 63.100 0.014 0.000 0.826 305 P CB -0.072 31.619 31.700 -0.014 0.000 0.795 306 Q N -0.008 119.785 119.800 -0.012 0.000 2.135 306 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 306 Q C 1.958 178.069 176.000 0.185 0.000 0.981 306 Q CA 1.921 57.699 55.803 -0.041 0.000 0.856 306 Q CB -1.221 27.374 28.738 -0.238 0.000 0.902 306 Q HN 0.103 nan 8.270 nan 0.000 0.425 307 A N 1.700 124.643 122.820 0.205 0.000 1.898 307 A HA -0.103 4.217 4.320 0.000 0.000 0.214 307 A C 2.127 179.839 177.584 0.214 0.000 1.183 307 A CA 1.204 53.391 52.037 0.249 0.000 0.622 307 A CB -0.436 18.661 19.000 0.162 0.000 0.824 307 A HN 0.338 nan 8.150 nan 0.000 0.444 308 K N 0.073 120.588 120.400 0.191 0.000 2.103 308 K HA -0.149 4.172 4.320 0.000 0.000 0.207 308 K C 2.115 178.749 176.600 0.057 0.000 1.048 308 K CA 1.291 57.692 56.287 0.190 0.000 0.930 308 K CB -0.356 32.187 32.500 0.071 0.000 0.716 308 K HN 0.349 nan 8.250 nan 0.000 0.444 309 A N 2.080 124.939 122.820 0.066 0.000 1.859 309 A HA -0.221 4.099 4.320 0.000 0.000 0.217 309 A C 2.176 179.818 177.584 0.097 0.000 1.198 309 A CA 1.724 53.794 52.037 0.055 0.000 0.629 309 A CB -0.942 18.106 19.000 0.080 0.000 0.830 309 A HN 0.450 nan 8.150 nan 0.000 0.446 310 L N -0.698 120.625 121.223 0.167 0.000 1.944 310 L HA -0.241 4.100 4.340 0.000 0.000 0.218 310 L C 2.608 179.550 176.870 0.121 0.000 1.075 310 L CA 2.137 57.054 54.840 0.127 0.000 0.767 310 L CB -0.476 41.632 42.059 0.082 0.000 0.890 310 L HN 0.466 nan 8.230 nan 0.000 0.434 311 L N -0.566 120.761 121.223 0.174 0.000 2.197 311 L HA -0.309 4.031 4.340 0.000 0.000 0.215 311 L C 2.385 179.475 176.870 0.367 0.000 1.095 311 L CA 1.568 56.581 54.840 0.288 0.000 0.764 311 L CB -0.376 41.928 42.059 0.408 0.000 0.897 311 L HN 0.465 nan 8.230 nan 0.000 0.436 312 Q N -1.410 118.503 119.800 0.189 0.000 2.319 312 Q HA 0.001 4.342 4.340 0.000 0.000 0.202 312 Q C 0.177 176.212 176.000 0.058 0.000 0.896 312 Q CA -0.307 55.559 55.803 0.105 0.000 0.942 312 Q CB 0.210 28.865 28.738 -0.139 0.000 1.083 312 Q HN 0.286 nan 8.270 nan 0.000 0.510 313 D N 2.130 122.571 120.400 0.067 0.000 2.518 313 D HA -0.114 4.526 4.640 0.000 0.000 0.270 313 D C 0.697 177.014 176.300 0.027 0.000 1.338 313 D CA 0.345 54.370 54.000 0.041 0.000 0.983 313 D CB 0.652 41.480 40.800 0.046 0.000 1.126 313 D HN -0.025 nan 8.370 nan 0.000 0.543 314 K N 3.450 123.856 120.400 0.012 0.000 2.089 314 K HA -0.185 4.136 4.320 0.000 0.000 0.210 314 K C 1.244 177.845 176.600 0.002 0.000 1.048 314 K CA 1.186 57.474 56.287 0.002 0.000 0.926 314 K CB -0.129 32.370 32.500 -0.002 0.000 0.714 314 K HN 0.588 nan 8.250 nan 0.000 0.448 315 D N 0.574 120.978 120.400 0.007 0.000 2.097 315 D HA -0.102 4.538 4.640 0.000 0.000 0.197 315 D C 2.133 178.434 176.300 0.003 0.000 0.984 315 D CA 1.012 55.016 54.000 0.006 0.000 0.826 315 D CB -0.086 40.718 40.800 0.008 0.000 0.973 315 D HN -0.027 nan 8.370 nan 0.000 0.460 316 V N 1.816 121.734 119.914 0.007 0.000 2.323 316 V HA -0.175 3.945 4.120 0.000 0.000 0.244 316 V C 2.628 178.722 176.094 -0.000 0.000 1.041 316 V CA 0.889 63.193 62.300 0.007 0.000 1.025 316 V CB -0.402 31.430 31.823 0.015 0.000 0.656 316 V HN 0.136 nan 8.190 nan 0.000 0.451 317 I N 0.968 121.538 120.570 -0.001 0.000 2.236 317 I HA -0.320 3.850 4.170 0.000 0.000 0.249 317 I C 2.657 178.746 176.117 -0.047 0.000 1.102 317 I CA 1.631 62.912 61.300 -0.032 0.000 1.365 317 I CB -0.668 37.300 38.000 -0.054 0.000 1.051 317 I HN 0.316 nan 8.210 nan 0.000 0.420 318 A N 0.997 123.799 122.820 -0.029 0.000 1.933 318 A HA -0.161 4.159 4.320 0.000 0.000 0.218 318 A C 2.313 179.879 177.584 -0.030 0.000 1.175 318 A CA 1.505 53.526 52.037 -0.027 0.000 0.628 318 A CB -0.695 18.297 19.000 -0.012 0.000 0.814 318 A HN 0.411 nan 8.150 nan 0.000 0.444 319 I N -0.122 120.433 120.570 -0.025 0.000 2.353 319 I HA -0.200 3.970 4.170 0.000 0.000 0.248 319 I C 2.483 178.572 176.117 -0.047 0.000 1.119 319 I CA 1.282 62.566 61.300 -0.027 0.000 1.417 319 I CB -0.378 37.614 38.000 -0.014 0.000 1.078 319 I HN 0.460 nan 8.210 nan 0.000 0.421 320 N N 0.934 119.602 118.700 -0.055 0.000 2.188 320 N HA -0.186 4.554 4.740 0.000 0.000 0.184 320 N C 1.583 177.002 175.510 -0.151 0.000 1.018 320 N CA 1.250 54.245 53.050 -0.092 0.000 0.858 320 N CB 0.084 38.529 38.487 -0.070 0.000 0.989 320 N HN 0.288 nan 8.380 nan 0.000 0.426 321 Q N 1.164 120.891 119.800 -0.121 0.000 2.373 321 Q HA 0.011 4.351 4.340 0.000 0.000 0.206 321 Q C -0.602 175.351 176.000 -0.078 0.000 0.942 321 Q CA -0.044 55.683 55.803 -0.126 0.000 0.953 321 Q CB -0.874 27.807 28.738 -0.096 0.000 1.022 321 Q HN 0.392 nan 8.270 nan 0.000 0.502 322 D N 2.131 122.493 120.400 -0.064 0.000 2.581 322 D HA -0.076 4.564 4.640 0.000 0.000 0.238 322 D C -1.060 175.242 176.300 0.005 0.000 1.145 322 D CA -0.777 53.206 54.000 -0.029 0.000 0.866 322 D CB 0.986 41.765 40.800 -0.034 0.000 1.151 322 D HN 0.018 nan 8.370 nan 0.000 0.500 323 P HA -0.221 nan 4.420 nan 0.000 0.217 323 P C 1.844 179.195 177.300 0.084 0.000 1.148 323 P CA 0.805 63.939 63.100 0.057 0.000 0.828 323 P CB 0.187 31.912 31.700 0.041 0.000 0.783 324 L N -0.394 120.861 121.223 0.053 0.000 1.971 324 L HA -0.122 4.218 4.340 0.000 0.000 0.215 324 L C 1.517 178.450 176.870 0.105 0.000 1.072 324 L CA 2.467 57.336 54.840 0.048 0.000 0.758 324 L CB -1.259 40.797 42.059 -0.004 0.000 0.889 324 L HN 0.282 nan 8.230 nan 0.000 0.433 325 G N 0.286 109.184 108.800 0.164 0.000 2.207 325 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 325 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 325 G C -0.204 174.821 174.900 0.209 0.000 1.053 325 G CA -0.204 45.100 45.100 0.340 0.000 0.764 325 G HN 0.261 nan 8.290 nan 0.000 0.495 326 K N 0.666 121.128 120.400 0.104 0.000 2.347 326 K HA 0.296 4.616 4.320 0.000 0.000 0.262 326 K C 0.576 177.209 176.600 0.054 0.000 1.052 326 K CA -0.565 55.749 56.287 0.046 0.000 0.946 326 K CB 1.415 33.890 32.500 -0.042 0.000 1.220 326 K HN 0.618 nan 8.250 nan 0.000 0.450 327 Q N 1.372 121.233 119.800 0.102 0.000 2.286 327 Q HA 0.089 4.429 4.340 0.000 0.000 0.290 327 Q C 0.502 176.545 176.000 0.072 0.000 1.049 327 Q CA 0.172 56.032 55.803 0.096 0.000 0.923 327 Q CB 0.608 29.413 28.738 0.112 0.000 1.183 327 Q HN 0.728 nan 8.270 nan 0.000 0.383 328 G N 2.359 111.171 108.800 0.020 0.000 2.525 328 G HA2 0.319 4.279 3.960 0.000 0.000 0.276 328 G HA3 0.319 4.279 3.960 0.000 0.000 0.276 328 G C -1.081 173.819 174.900 -0.001 0.000 1.388 328 G CA 0.309 45.344 45.100 -0.107 0.000 1.050 328 G HN 0.787 nan 8.290 nan 0.000 0.520 329 Y N -4.274 116.082 120.300 0.093 0.000 2.818 329 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 329 Y C -0.641 174.977 175.900 -0.471 0.000 1.283 329 Y CA -1.424 56.600 58.100 -0.127 0.000 1.075 329 Y CB 0.806 39.185 38.460 -0.135 0.000 1.370 329 Y HN 0.590 nan 8.280 nan 0.000 0.448 330 Q N 1.315 120.702 119.800 -0.689 0.000 2.267 330 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 330 Q C -0.586 175.259 176.000 -0.258 0.000 0.923 330 Q CA -0.478 54.649 55.803 -1.125 0.000 0.925 330 Q CB 1.488 29.446 28.738 -1.301 0.000 1.195 330 Q HN 0.845 nan 8.270 nan 0.000 0.417 331 L N 4.205 125.341 121.223 -0.146 0.000 2.349 331 L HA 0.360 4.700 4.340 0.000 0.000 0.200 331 L C -0.031 176.828 176.870 -0.018 0.000 1.064 331 L CA 1.210 56.074 54.840 0.041 0.000 0.821 331 L CB 0.281 42.422 42.059 0.137 0.000 1.027 331 L HN 0.532 nan 8.230 nan 0.000 0.476 332 R N -0.632 119.856 120.500 -0.020 0.000 2.854 332 R HA 0.570 4.910 4.340 0.000 0.000 0.271 332 R C -0.676 175.630 176.300 0.010 0.000 0.996 332 R CA -0.658 55.450 56.100 0.013 0.000 0.961 332 R CB 1.723 32.063 30.300 0.067 0.000 1.182 332 R HN 0.167 nan 8.270 nan 0.000 0.479 333 Q N -0.267 119.549 119.800 0.027 0.000 3.146 333 Q HA 0.504 4.844 4.340 0.000 0.000 0.318 333 Q C -0.598 175.439 176.000 0.062 0.000 0.992 333 Q CA -0.532 55.295 55.803 0.039 0.000 0.809 333 Q CB 1.999 30.745 28.738 0.013 0.000 1.490 333 Q HN 0.819 nan 8.270 nan 0.000 0.493 334 G N 1.404 110.237 108.800 0.056 0.000 2.728 334 G HA2 -0.191 3.770 3.960 0.000 0.000 0.686 334 G HA3 -0.191 3.770 3.960 0.000 0.000 0.686 334 G C -0.430 174.532 174.900 0.103 0.000 1.337 334 G CA 0.230 45.370 45.100 0.067 0.000 0.861 334 G HN 0.904 nan 8.290 nan 0.000 0.597 335 D N 0.386 120.834 120.400 0.080 0.000 2.735 335 D HA -0.193 4.447 4.640 0.000 0.000 0.235 335 D C 0.893 177.211 176.300 0.030 0.000 1.175 335 D CA 1.684 55.737 54.000 0.088 0.000 0.683 335 D CB -0.963 39.942 40.800 0.175 0.000 1.008 335 D HN 1.164 nan 8.370 nan 0.000 0.416 336 N N 0.019 118.697 118.700 -0.036 0.000 2.700 336 N HA -0.249 4.491 4.740 0.000 0.000 0.265 336 N C -0.884 174.441 175.510 -0.307 0.000 0.975 336 N CA 1.498 54.464 53.050 -0.139 0.000 0.800 336 N CB -1.012 37.358 38.487 -0.194 0.000 0.908 336 N HN 0.502 nan 8.380 nan 0.000 0.551 337 F N -0.423 119.490 119.950 -0.061 0.000 2.628 337 F HA 0.316 4.843 4.527 0.000 0.000 0.309 337 F C 0.059 175.792 175.800 -0.113 0.000 1.108 337 F CA -0.814 57.085 58.000 -0.169 0.000 0.971 337 F CB 1.996 40.748 39.000 -0.414 0.000 1.279 337 F HN -0.158 nan 8.300 nan 0.000 0.441 338 E N 2.451 122.769 120.200 0.196 0.000 2.256 338 E HA 0.578 4.928 4.350 0.000 0.000 0.268 338 E C -1.582 175.174 176.600 0.259 0.000 0.877 338 E CA -0.856 55.692 56.400 0.246 0.000 0.757 338 E CB 3.195 33.159 29.700 0.440 0.000 1.183 338 E HN 0.211 nan 8.360 nan 0.000 0.418 339 V N 3.303 123.345 119.914 0.213 0.000 2.378 339 V HA 0.395 4.515 4.120 0.000 0.000 0.288 339 V C -1.090 175.157 176.094 0.255 0.000 1.016 339 V CA -0.752 61.678 62.300 0.216 0.000 0.840 339 V CB 0.534 32.425 31.823 0.114 0.000 0.994 339 V HN 0.597 nan 8.190 nan 0.000 0.431 340 W N 2.912 124.225 121.300 0.022 0.000 2.706 340 W HA 0.778 5.438 4.660 0.000 0.000 0.346 340 W C 0.132 176.621 176.519 -0.050 0.000 1.071 340 W CA -0.751 56.592 57.345 -0.003 0.000 1.206 340 W CB 1.375 30.836 29.460 0.000 0.000 1.413 340 W HN 0.664 nan 8.180 nan 0.000 0.542 341 E N 1.183 121.396 120.200 0.022 0.000 2.392 341 E HA 0.684 5.034 4.350 0.000 0.000 0.279 341 E C -1.516 174.961 176.600 -0.206 0.000 0.964 341 E CA -1.292 55.097 56.400 -0.019 0.000 0.777 341 E CB 2.772 32.512 29.700 0.066 0.000 1.249 341 E HN 0.489 nan 8.360 nan 0.000 0.449 342 R N 2.213 122.683 120.500 -0.049 0.000 2.564 342 R HA 0.414 4.754 4.340 0.000 0.000 0.284 342 R C -2.827 173.325 176.300 -0.247 0.000 1.031 342 R CA -1.958 54.045 56.100 -0.162 0.000 0.904 342 R CB 2.319 32.563 30.300 -0.093 0.000 1.199 342 R HN 0.451 nan 8.270 nan 0.000 0.443 343 P HA 0.201 nan 4.420 nan 0.000 0.285 343 P C -0.492 176.489 177.300 -0.532 0.000 1.259 343 P CA -0.287 62.147 63.100 -1.110 0.000 0.794 343 P CB 1.507 32.365 31.700 -1.404 0.000 0.940 344 L N 1.425 122.384 121.223 -0.439 0.000 2.836 344 L HA 0.501 4.841 4.340 0.000 0.000 0.216 344 L C 0.848 177.623 176.870 -0.159 0.000 1.861 344 L CA -0.841 53.879 54.840 -0.200 0.000 2.145 344 L CB -0.300 41.700 42.059 -0.100 0.000 2.671 344 L HN 0.251 nan 8.230 nan 0.000 0.594 345 S N -0.755 114.902 115.700 -0.072 0.000 2.472 345 S HA 0.565 5.036 4.470 0.000 0.000 0.303 345 S C 0.234 174.835 174.600 0.000 0.000 1.099 345 S CA 0.065 58.244 58.200 -0.034 0.000 1.077 345 S CB 1.414 64.607 63.200 -0.010 0.000 1.031 345 S HN 0.927 nan 8.310 nan 0.000 0.487 346 G N 1.810 110.621 108.800 0.017 0.000 2.248 346 G HA2 -0.198 3.762 3.960 0.000 0.000 0.252 346 G HA3 -0.198 3.762 3.960 0.000 0.000 0.252 346 G C 0.189 175.140 174.900 0.085 0.000 1.085 346 G CA -0.290 44.839 45.100 0.049 0.000 0.845 346 G HN 1.151 nan 8.290 nan 0.000 0.494 347 L N -3.474 117.812 121.223 0.104 0.000 3.634 347 L HA -0.148 4.193 4.340 0.000 0.000 0.423 347 L C 0.902 177.943 176.870 0.285 0.000 1.253 347 L CA 0.888 55.854 54.840 0.211 0.000 0.885 347 L CB -1.858 40.312 42.059 0.185 0.000 1.789 347 L HN 1.684 nan 8.230 nan 0.000 0.904 348 A N -0.926 122.022 122.820 0.214 0.000 2.365 348 A HA 0.861 5.181 4.320 0.000 0.000 0.318 348 A C -1.058 176.664 177.584 0.229 0.000 1.091 348 A CA -0.360 51.826 52.037 0.248 0.000 0.763 348 A CB 1.044 20.114 19.000 0.116 0.000 1.248 348 A HN 0.254 nan 8.150 nan 0.000 0.442 349 W N 0.007 121.311 121.300 0.007 0.000 2.962 349 W HA 0.685 5.345 4.660 0.000 0.000 0.341 349 W C -0.058 176.447 176.519 -0.023 0.000 1.155 349 W CA -0.324 57.017 57.345 -0.007 0.000 1.165 349 W CB 2.226 31.682 29.460 -0.006 0.000 1.435 349 W HN 0.968 nan 8.180 nan 0.000 0.546 350 A N 1.598 124.539 122.820 0.202 0.000 2.331 350 A HA 0.868 5.189 4.320 0.000 0.000 0.320 350 A C -1.543 176.108 177.584 0.111 0.000 1.138 350 A CA -0.682 51.417 52.037 0.104 0.000 0.790 350 A CB 1.010 20.037 19.000 0.045 0.000 1.206 350 A HN 0.429 nan 8.150 nan 0.000 0.470 351 V N 1.272 121.231 119.914 0.075 0.000 2.604 351 V HA 0.780 4.900 4.120 0.000 0.000 0.305 351 V C 0.332 176.466 176.094 0.067 0.000 1.043 351 V CA -0.364 61.983 62.300 0.078 0.000 0.888 351 V CB 1.715 33.566 31.823 0.047 0.000 0.995 351 V HN 1.254 nan 8.190 nan 0.000 0.429 352 A N 4.674 127.561 122.820 0.111 0.000 2.342 352 A HA 0.927 5.248 4.320 0.000 0.000 0.323 352 A C -0.751 176.904 177.584 0.119 0.000 1.125 352 A CA -0.595 51.494 52.037 0.086 0.000 0.785 352 A CB 1.298 20.329 19.000 0.052 0.000 1.221 352 A HN 0.796 nan 8.150 nan 0.000 0.463 353 M N 3.201 122.845 119.600 0.075 0.000 2.006 353 M HA 0.443 4.923 4.480 0.000 0.000 0.314 353 M C -1.211 175.147 176.300 0.098 0.000 0.926 353 M CA 0.171 55.524 55.300 0.088 0.000 0.906 353 M CB 0.474 33.118 32.600 0.075 0.000 1.422 353 M HN 0.575 nan 8.290 nan 0.000 0.397 354 I N 2.307 122.951 120.570 0.124 0.000 2.385 354 I HA 0.383 4.553 4.170 0.000 0.000 0.294 354 I C 0.112 176.322 176.117 0.156 0.000 0.988 354 I CA -0.812 60.552 61.300 0.106 0.000 1.265 354 I CB 1.319 39.369 38.000 0.084 0.000 1.388 354 I HN 0.521 nan 8.210 nan 0.000 0.480 355 N N 5.349 124.097 118.700 0.080 0.000 2.546 355 N HA 0.203 4.943 4.740 0.000 0.000 0.238 355 N C 0.445 175.910 175.510 -0.075 0.000 0.984 355 N CA -0.530 52.467 53.050 -0.087 0.000 0.935 355 N CB 0.740 39.182 38.487 -0.074 0.000 1.122 355 N HN 0.337 nan 8.380 nan 0.000 0.510 356 R N 1.645 122.097 120.500 -0.080 0.000 2.323 356 R HA -0.012 4.329 4.340 0.000 0.000 0.198 356 R C -0.071 176.223 176.300 -0.010 0.000 0.988 356 R CA 0.143 56.261 56.100 0.029 0.000 1.041 356 R CB -0.437 29.884 30.300 0.035 0.000 0.926 356 R HN 0.658 nan 8.270 nan 0.000 0.476 357 Q N 1.600 121.332 119.800 -0.114 0.000 2.348 357 Q HA -0.017 4.324 4.340 0.000 0.000 0.251 357 Q C 0.470 176.458 176.000 -0.019 0.000 1.113 357 Q CA 0.009 55.759 55.803 -0.089 0.000 0.902 357 Q CB 0.649 29.291 28.738 -0.160 0.000 1.333 357 Q HN 0.025 nan 8.270 nan 0.000 0.457 358 E N 2.908 123.128 120.200 0.032 0.000 2.396 358 E HA -0.121 4.230 4.350 0.000 0.000 0.200 358 E C 0.478 177.092 176.600 0.024 0.000 1.023 358 E CA 0.797 57.234 56.400 0.062 0.000 0.857 358 E CB 0.127 29.882 29.700 0.091 0.000 0.775 358 E HN 0.626 nan 8.360 nan 0.000 0.525 359 I N -1.869 118.703 120.570 0.004 0.000 3.322 359 I HA 0.465 4.635 4.170 0.000 0.000 0.313 359 I C 0.347 176.460 176.117 -0.006 0.000 1.129 359 I CA 0.196 61.496 61.300 0.001 0.000 0.963 359 I CB 1.763 39.767 38.000 0.005 0.000 1.273 359 I HN 0.216 nan 8.210 nan 0.000 0.473 360 G N 1.393 110.194 108.800 0.001 0.000 2.632 360 G HA2 -0.003 3.957 3.960 0.000 0.000 0.224 360 G HA3 -0.003 3.957 3.960 0.000 0.000 0.224 360 G C -0.181 174.725 174.900 0.010 0.000 1.341 360 G CA -0.258 44.845 45.100 0.006 0.000 0.880 360 G HN 1.203 nan 8.290 nan 0.000 0.566 361 G N -0.145 108.669 108.800 0.022 0.000 2.671 361 G HA2 0.827 4.787 3.960 0.000 0.000 0.275 361 G HA3 0.827 4.787 3.960 0.000 0.000 0.275 361 G C -2.479 172.450 174.900 0.048 0.000 1.368 361 G CA -0.265 44.855 45.100 0.033 0.000 1.044 361 G HN 0.818 nan 8.290 nan 0.000 0.543 362 P HA 0.293 nan 4.420 nan 0.000 0.281 362 P C -0.355 177.055 177.300 0.183 0.000 1.286 362 P CA -0.195 62.975 63.100 0.116 0.000 0.772 362 P CB 1.303 33.074 31.700 0.120 0.000 0.862 363 R N 1.862 122.471 120.500 0.181 0.000 2.574 363 R HA 0.521 4.861 4.340 0.000 0.000 0.266 363 R C 0.557 177.012 176.300 0.259 0.000 1.157 363 R CA -0.367 55.875 56.100 0.236 0.000 1.187 363 R CB 0.287 30.729 30.300 0.237 0.000 1.179 363 R HN 0.518 nan 8.270 nan 0.000 0.600 364 S N -0.175 115.617 115.700 0.154 0.000 2.561 364 S HA 0.386 4.857 4.470 0.000 0.000 0.303 364 S C -1.506 173.059 174.600 -0.057 0.000 1.110 364 S CA -0.835 57.258 58.200 -0.180 0.000 1.034 364 S CB 1.062 63.837 63.200 -0.709 0.000 1.010 364 S HN 0.523 nan 8.310 nan 0.000 0.482 365 Y N 2.640 122.733 120.300 -0.345 0.000 2.409 365 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 365 Y C -0.154 175.548 175.900 -0.329 0.000 1.033 365 Y CA -0.256 57.516 58.100 -0.547 0.000 1.094 365 Y CB 2.092 39.951 38.460 -1.003 0.000 1.210 365 Y HN 0.982 nan 8.280 nan 0.000 0.456 366 T N 5.230 119.302 114.554 -0.803 0.000 2.921 366 T HA 0.760 5.110 4.350 0.000 0.000 0.297 366 T C -0.993 173.281 174.700 -0.709 0.000 1.013 366 T CA -0.588 61.181 62.100 -0.552 0.000 0.990 366 T CB 1.253 69.928 68.868 -0.322 0.000 1.023 366 T HN 0.553 nan 8.240 nan 0.000 0.447 367 I N -0.280 120.013 120.570 -0.463 0.000 3.466 367 I HA 0.922 5.092 4.170 0.000 0.000 0.311 367 I C -0.208 175.770 176.117 -0.232 0.000 1.155 367 I CA -2.196 58.886 61.300 -0.363 0.000 0.959 367 I CB 0.887 38.722 38.000 -0.276 0.000 1.332 367 I HN 0.841 nan 8.210 nan 0.000 0.483 368 A N 1.192 123.886 122.820 -0.209 0.000 2.343 368 A HA 0.563 4.883 4.320 0.000 0.000 0.305 368 A C 1.089 178.532 177.584 -0.236 0.000 1.308 368 A CA -0.423 51.486 52.037 -0.214 0.000 0.949 368 A CB -0.273 18.591 19.000 -0.228 0.000 1.148 368 A HN 0.738 nan 8.150 nan 0.000 0.545 369 V N 3.178 122.967 119.914 -0.209 0.000 2.278 369 V HA -0.396 3.724 4.120 0.000 0.000 0.251 369 V C 2.939 178.854 176.094 -0.298 0.000 1.062 369 V CA 2.773 64.947 62.300 -0.211 0.000 1.038 369 V CB -1.482 30.282 31.823 -0.099 0.000 0.646 369 V HN 0.957 nan 8.190 nan 0.000 0.447 370 A N 0.914 123.450 122.820 -0.474 0.000 1.848 370 A HA -0.228 4.092 4.320 0.000 0.000 0.217 370 A C 1.959 179.253 177.584 -0.483 0.000 1.220 370 A CA 2.307 53.853 52.037 -0.818 0.000 0.645 370 A CB -1.162 16.921 19.000 -1.530 0.000 0.842 370 A HN 0.851 nan 8.150 nan 0.000 0.451 371 S N -0.757 114.699 115.700 -0.406 0.000 4.027 371 S HA 0.331 4.801 4.470 0.000 0.000 0.188 371 S C 0.270 174.753 174.600 -0.194 0.000 1.230 371 S CA 0.453 58.511 58.200 -0.238 0.000 0.920 371 S CB 0.018 63.105 63.200 -0.188 0.000 1.577 371 S HN 0.548 nan 8.310 nan 0.000 0.445 372 L N 2.075 123.160 121.223 -0.230 0.000 3.358 372 L HA 0.546 4.886 4.340 0.000 0.000 0.169 372 L C 1.373 178.023 176.870 -0.367 0.000 1.158 372 L CA 0.967 55.673 54.840 -0.224 0.000 0.861 372 L CB -0.717 41.207 42.059 -0.226 0.000 1.597 372 L HN 0.484 nan 8.230 nan 0.000 0.580 373 G N 1.045 109.482 108.800 -0.605 0.000 2.909 373 G HA2 0.071 4.031 3.960 0.000 0.000 0.269 373 G HA3 0.071 4.031 3.960 0.000 0.000 0.269 373 G C 0.401 174.683 174.900 -1.029 0.000 0.726 373 G CA 0.199 44.461 45.100 -1.398 0.000 2.082 373 G HN 0.444 nan 8.290 nan 0.000 0.588 374 K N -0.737 119.338 120.400 -0.542 0.000 2.905 374 K HA -0.320 4.000 4.320 0.000 0.000 0.256 374 K C 1.771 178.332 176.600 -0.064 0.000 1.008 374 K CA 0.913 57.117 56.287 -0.138 0.000 0.752 374 K CB -0.969 31.595 32.500 0.107 0.000 1.216 374 K HN 1.245 nan 8.250 nan 0.000 0.479 375 G N -2.051 106.684 108.800 -0.108 0.000 2.358 375 G HA2 -0.360 3.600 3.960 0.000 0.000 0.224 375 G HA3 -0.360 3.600 3.960 0.000 0.000 0.224 375 G C 0.790 175.778 174.900 0.147 0.000 1.073 375 G CA 0.165 45.320 45.100 0.091 0.000 0.635 375 G HN 0.117 nan 8.290 nan 0.000 0.509 376 V N 2.455 122.373 119.914 0.007 0.000 2.244 376 V HA 0.266 4.387 4.120 0.000 0.000 0.235 376 V C 2.446 178.547 176.094 0.011 0.000 1.026 376 V CA 2.153 64.483 62.300 0.051 0.000 0.990 376 V CB -1.176 30.731 31.823 0.139 0.000 0.640 376 V HN 1.727 nan 8.190 nan 0.000 0.463 377 A N -1.329 121.388 122.820 -0.171 0.000 2.583 377 A HA 0.097 4.418 4.320 0.000 0.000 0.249 377 A C 0.850 178.405 177.584 -0.049 0.000 1.035 377 A CA 0.784 52.747 52.037 -0.123 0.000 0.777 377 A CB -1.143 17.628 19.000 -0.382 0.000 0.942 377 A HN 1.270 nan 8.150 nan 0.000 0.516 378 c N 0.903 119.557 118.600 0.090 0.000 4.838 378 c HA -0.076 4.495 4.570 0.000 0.000 0.258 378 c C 0.165 174.469 174.090 0.357 0.000 1.075 378 c CA 0.337 56.770 56.329 0.174 0.000 2.101 378 c CB -2.663 39.891 42.510 0.073 0.000 1.708 378 c HN 1.096 nan 8.230 nan 0.000 0.648 379 N N 0.593 119.450 118.700 0.262 0.000 2.577 379 N HA 0.451 5.191 4.740 0.000 0.000 0.275 379 N C -0.758 174.801 175.510 0.081 0.000 1.091 379 N CA -1.279 51.865 53.050 0.157 0.000 0.843 379 N CB 1.988 40.509 38.487 0.057 0.000 1.295 379 N HN 0.257 nan 8.380 nan 0.000 0.530 380 P HA 0.166 nan 4.420 nan 0.000 0.217 380 P C -0.056 177.360 177.300 0.193 0.000 1.153 380 P CA 0.372 63.536 63.100 0.107 0.000 0.843 380 P CB 0.497 32.235 31.700 0.062 0.000 0.794 381 A N -0.676 122.258 122.820 0.190 0.000 2.256 381 A HA 0.589 4.909 4.320 0.000 0.000 0.318 381 A C -0.643 177.088 177.584 0.245 0.000 1.103 381 A CA -0.344 51.842 52.037 0.249 0.000 0.860 381 A CB 0.458 19.633 19.000 0.292 0.000 1.182 381 A HN 0.295 nan 8.150 nan 0.000 0.501 382 c N -0.346 118.426 118.600 0.286 0.000 2.782 382 c HA 0.597 5.167 4.570 0.000 0.000 0.328 382 c C -1.491 172.747 174.090 0.246 0.000 1.145 382 c CA -0.441 56.019 56.329 0.218 0.000 1.358 382 c CB 1.006 43.610 42.510 0.156 0.000 1.841 382 c HN 0.732 nan 8.230 nan 0.000 0.477 383 F N 5.929 125.836 119.950 -0.072 0.000 2.451 383 F HA 0.614 5.141 4.527 0.000 0.000 0.367 383 F C -0.140 175.582 175.800 -0.130 0.000 1.100 383 F CA -1.091 56.761 58.000 -0.247 0.000 1.171 383 F CB 0.200 38.921 39.000 -0.465 0.000 1.405 383 F HN 0.423 nan 8.300 nan 0.000 0.482 384 I N 3.660 124.003 120.570 -0.379 0.000 2.496 384 I HA 0.278 4.448 4.170 0.000 0.000 0.285 384 I C 0.379 176.194 176.117 -0.503 0.000 1.080 384 I CA -0.191 60.883 61.300 -0.376 0.000 1.404 384 I CB 1.133 38.914 38.000 -0.365 0.000 1.403 384 I HN 0.537 nan 8.210 nan 0.000 0.539 385 T N 3.130 117.466 114.554 -0.364 0.000 2.949 385 T HA 0.273 4.623 4.350 0.000 0.000 0.300 385 T C -0.614 173.995 174.700 -0.151 0.000 0.988 385 T CA -0.875 61.045 62.100 -0.300 0.000 0.993 385 T CB 1.378 70.058 68.868 -0.313 0.000 0.984 385 T HN 0.662 nan 8.240 nan 0.000 0.442 386 Q N 2.431 122.168 119.800 -0.104 0.000 2.315 386 Q HA 0.232 4.572 4.340 0.000 0.000 0.289 386 Q C -0.130 175.848 176.000 -0.037 0.000 1.044 386 Q CA -0.082 55.689 55.803 -0.053 0.000 0.920 386 Q CB 0.550 29.276 28.738 -0.021 0.000 1.214 386 Q HN 0.728 nan 8.270 nan 0.000 0.392 387 L N 4.324 125.533 121.223 -0.022 0.000 3.039 387 L HA 0.453 4.793 4.340 0.000 0.000 0.269 387 L C -1.455 175.417 176.870 0.003 0.000 1.169 387 L CA 0.206 55.041 54.840 -0.010 0.000 0.986 387 L CB 1.088 43.139 42.059 -0.014 0.000 1.377 387 L HN 0.608 nan 8.230 nan 0.000 0.575 388 L N 0.040 121.264 121.223 0.002 0.000 2.666 388 L HA 0.421 4.761 4.340 0.000 0.000 0.259 388 L C -2.295 174.580 176.870 0.008 0.000 0.919 388 L CA -0.492 54.349 54.840 0.002 0.000 0.927 388 L CB 2.155 44.197 42.059 -0.029 0.000 1.423 388 L HN -0.250 nan 8.230 nan 0.000 0.426 389 P HA 0.078 nan 4.420 nan 0.000 0.255 389 P C 0.344 177.718 177.300 0.124 0.000 1.357 389 P CA 0.543 63.691 63.100 0.081 0.000 0.839 389 P CB 0.384 32.160 31.700 0.126 0.000 1.356 390 V N -5.529 114.430 119.914 0.076 0.000 3.544 390 V HA 0.329 4.449 4.120 0.000 0.000 0.298 390 V C 0.479 176.598 176.094 0.042 0.000 1.580 390 V CA -0.669 61.672 62.300 0.069 0.000 1.122 390 V CB -0.845 31.015 31.823 0.061 0.000 0.951 390 V HN -0.067 nan 8.190 nan 0.000 0.448 391 K N 1.400 121.817 120.400 0.028 0.000 5.230 391 K HA -0.223 4.097 4.320 0.000 0.000 0.331 391 K C 0.096 176.702 176.600 0.009 0.000 0.863 391 K CA 0.653 56.948 56.287 0.013 0.000 1.030 391 K CB -0.483 32.029 32.500 0.019 0.000 1.845 391 K HN 0.797 nan 8.250 nan 0.000 0.404 392 R N 1.702 122.200 120.500 -0.004 0.000 2.893 392 R HA 0.419 4.760 4.340 0.000 0.000 0.245 392 R C -0.621 175.660 176.300 -0.031 0.000 1.192 392 R CA -0.841 55.258 56.100 -0.001 0.000 1.077 392 R CB 1.108 31.413 30.300 0.008 0.000 1.253 392 R HN 0.248 nan 8.270 nan 0.000 0.505 393 K N 2.198 122.587 120.400 -0.018 0.000 2.527 393 K HA 0.339 4.659 4.320 0.000 0.000 0.240 393 K C -0.775 175.798 176.600 -0.046 0.000 0.989 393 K CA -0.286 55.967 56.287 -0.057 0.000 0.985 393 K CB 0.804 33.332 32.500 0.047 0.000 1.221 393 K HN 0.389 nan 8.250 nan 0.000 0.458 394 L N 1.676 122.824 121.223 -0.126 0.000 2.418 394 L HA 0.339 4.679 4.340 0.000 0.000 0.265 394 L C 1.510 178.394 176.870 0.024 0.000 1.143 394 L CA -0.513 54.330 54.840 0.005 0.000 0.809 394 L CB 0.665 42.760 42.059 0.061 0.000 1.124 394 L HN 0.654 nan 8.230 nan 0.000 0.456 395 G N 0.904 109.827 108.800 0.205 0.000 2.313 395 G HA2 0.053 4.014 3.960 0.000 0.000 0.283 395 G HA3 0.053 4.014 3.960 0.000 0.000 0.283 395 G C -0.504 174.680 174.900 0.474 0.000 1.476 395 G CA -0.325 45.002 45.100 0.379 0.000 1.054 395 G HN 0.347 nan 8.290 nan 0.000 0.550 396 F N -1.338 118.795 119.950 0.306 0.000 2.422 396 F HA 0.514 5.041 4.527 0.000 0.000 0.333 396 F C -0.677 175.215 175.800 0.154 0.000 1.095 396 F CA -0.421 57.792 58.000 0.354 0.000 1.038 396 F CB 1.860 40.981 39.000 0.201 0.000 1.156 396 F HN 0.140 nan 8.300 nan 0.000 0.483 397 Y N 1.285 121.746 120.300 0.268 0.000 2.350 397 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 397 Y C -0.106 175.891 175.900 0.162 0.000 0.961 397 Y CA -1.107 57.089 58.100 0.160 0.000 1.100 397 Y CB 1.381 39.883 38.460 0.070 0.000 1.179 397 Y HN 0.483 nan 8.280 nan 0.000 0.454 398 E N 0.928 121.278 120.200 0.249 0.000 2.342 398 E HA 0.037 4.387 4.350 0.000 0.000 0.257 398 E C 0.199 176.952 176.600 0.255 0.000 1.150 398 E CA -0.405 56.133 56.400 0.231 0.000 0.926 398 E CB 0.387 30.188 29.700 0.168 0.000 1.074 398 E HN 0.743 nan 8.360 nan 0.000 0.449 399 W N 1.278 122.619 121.300 0.068 0.000 2.318 399 W HA -0.267 4.393 4.660 0.000 0.000 0.313 399 W C 2.044 178.584 176.519 0.034 0.000 1.221 399 W CA 2.847 60.215 57.345 0.038 0.000 1.266 399 W CB -0.678 28.795 29.460 0.022 0.000 1.150 399 W HN 0.718 nan 8.180 nan 0.000 0.496 400 T N -1.671 113.017 114.554 0.222 0.000 2.652 400 T HA -0.136 4.214 4.350 0.000 0.000 0.267 400 T C 1.314 176.010 174.700 -0.006 0.000 1.039 400 T CA 1.168 63.312 62.100 0.073 0.000 1.153 400 T CB -1.290 67.649 68.868 0.117 0.000 0.863 400 T HN -0.001 nan 8.240 nan 0.000 0.428 401 S N 1.584 117.319 115.700 0.058 0.000 2.546 401 S HA 0.005 4.475 4.470 0.000 0.000 0.298 401 S C 0.275 174.918 174.600 0.072 0.000 1.277 401 S CA 0.162 58.410 58.200 0.080 0.000 1.033 401 S CB -0.011 63.293 63.200 0.174 0.000 0.760 401 S HN 0.469 nan 8.310 nan 0.000 0.488 402 R N 0.805 121.357 120.500 0.088 0.000 2.437 402 R HA 0.504 4.845 4.340 0.000 0.000 0.310 402 R C -0.929 175.468 176.300 0.162 0.000 0.955 402 R CA -0.808 55.319 56.100 0.046 0.000 0.851 402 R CB 1.199 31.489 30.300 -0.017 0.000 1.161 402 R HN 0.422 nan 8.270 nan 0.000 0.446 403 L N 3.159 124.415 121.223 0.054 0.000 2.317 403 L HA 0.541 4.881 4.340 0.000 0.000 0.281 403 L C -0.786 176.052 176.870 -0.053 0.000 1.024 403 L CA -0.213 54.649 54.840 0.037 0.000 0.810 403 L CB 1.309 43.217 42.059 -0.251 0.000 1.240 403 L HN 0.598 nan 8.230 nan 0.000 0.427 404 R N 3.269 123.767 120.500 -0.005 0.000 2.538 404 R HA 0.716 5.056 4.340 0.000 0.000 0.292 404 R C -1.738 174.558 176.300 -0.006 0.000 1.008 404 R CA -0.279 55.788 56.100 -0.057 0.000 0.896 404 R CB 1.624 31.895 30.300 -0.049 0.000 1.187 404 R HN 0.735 nan 8.270 nan 0.000 0.440 405 S N 2.495 118.174 115.700 -0.034 0.000 2.548 405 S HA 0.392 4.862 4.470 0.000 0.000 0.276 405 S C -1.276 173.344 174.600 0.034 0.000 1.129 405 S CA -0.721 57.510 58.200 0.052 0.000 0.931 405 S CB 0.871 64.104 63.200 0.055 0.000 1.068 405 S HN 0.671 nan 8.310 nan 0.000 0.480 406 H N 3.364 122.480 119.070 0.077 0.000 2.610 406 H HA 0.436 4.992 4.556 0.000 0.000 0.336 406 H C -0.440 174.960 175.328 0.120 0.000 1.087 406 H CA 0.192 56.305 56.048 0.109 0.000 1.405 406 H CB 0.714 30.527 29.762 0.085 0.000 1.460 406 H HN 0.432 nan 8.280 nan 0.000 0.538 407 I N 3.047 123.772 120.570 0.259 0.000 2.498 407 I HA 0.086 4.256 4.170 0.000 0.000 0.290 407 I C -0.030 176.176 176.117 0.148 0.000 1.032 407 I CA -0.939 60.483 61.300 0.203 0.000 1.073 407 I CB 1.587 39.745 38.000 0.262 0.000 1.251 407 I HN 0.472 nan 8.210 nan 0.000 0.426 408 N N 6.206 124.958 118.700 0.086 0.000 2.508 408 N HA 0.221 4.961 4.740 0.000 0.000 0.264 408 N C -2.488 173.016 175.510 -0.009 0.000 1.216 408 N CA -1.458 51.616 53.050 0.040 0.000 0.943 408 N CB 0.175 38.678 38.487 0.027 0.000 1.113 408 N HN 0.220 nan 8.380 nan 0.000 0.447 409 P HA -0.053 nan 4.420 nan 0.000 0.264 409 P C 0.432 177.656 177.300 -0.128 0.000 1.183 409 P CA 0.868 63.930 63.100 -0.063 0.000 0.763 409 P CB 0.180 31.851 31.700 -0.049 0.000 0.807 410 T N -0.845 113.640 114.554 -0.115 0.000 4.881 410 T HA -0.206 4.144 4.350 0.000 0.000 0.318 410 T C 0.659 175.146 174.700 -0.356 0.000 1.054 410 T CA 1.013 62.962 62.100 -0.252 0.000 2.138 410 T CB -2.276 66.203 68.868 -0.649 0.000 2.039 410 T HN 0.662 nan 8.240 nan 0.000 0.926 411 G N -0.895 107.795 108.800 -0.183 0.000 2.557 411 G HA2 0.683 4.643 3.960 0.000 0.000 0.302 411 G HA3 0.683 4.643 3.960 0.000 0.000 0.302 411 G C -0.619 174.226 174.900 -0.091 0.000 1.311 411 G CA -0.138 44.859 45.100 -0.170 0.000 1.030 411 G HN 0.700 nan 8.290 nan 0.000 0.509 412 T N -1.320 113.181 114.554 -0.088 0.000 2.894 412 T HA 0.501 4.851 4.350 0.000 0.000 0.309 412 T C -1.227 173.457 174.700 -0.027 0.000 1.208 412 T CA -0.315 61.758 62.100 -0.045 0.000 1.016 412 T CB 2.072 70.891 68.868 -0.082 0.000 1.192 412 T HN 0.389 nan 8.240 nan 0.000 0.491 413 V N 2.791 122.709 119.914 0.006 0.000 2.483 413 V HA 0.553 4.673 4.120 0.000 0.000 0.297 413 V C -1.044 175.053 176.094 0.004 0.000 1.027 413 V CA -0.751 61.557 62.300 0.013 0.000 0.855 413 V CB 1.572 33.419 31.823 0.039 0.000 0.995 413 V HN 0.682 nan 8.190 nan 0.000 0.424 414 L N 7.142 128.361 121.223 -0.008 0.000 2.287 414 L HA 0.704 5.044 4.340 0.000 0.000 0.287 414 L C -0.711 176.151 176.870 -0.013 0.000 1.022 414 L CA 0.153 54.989 54.840 -0.007 0.000 0.814 414 L CB 1.101 43.152 42.059 -0.015 0.000 1.217 414 L HN 0.531 nan 8.230 nan 0.000 0.420 415 L N 4.111 125.325 121.223 -0.014 0.000 2.341 415 L HA 0.626 4.967 4.340 0.000 0.000 0.267 415 L C -0.619 176.235 176.870 -0.027 0.000 1.009 415 L CA -0.686 54.129 54.840 -0.041 0.000 0.819 415 L CB 1.962 43.979 42.059 -0.070 0.000 1.323 415 L HN 0.582 nan 8.230 nan 0.000 0.425 416 Q N 2.099 121.869 119.800 -0.050 0.000 2.320 416 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 416 Q C -1.874 174.103 176.000 -0.039 0.000 1.023 416 Q CA -0.774 55.018 55.803 -0.017 0.000 0.744 416 Q CB 1.631 30.361 28.738 -0.014 0.000 1.246 416 Q HN 0.435 nan 8.270 nan 0.000 0.462 417 L N 3.481 124.715 121.223 0.019 0.000 2.289 417 L HA 0.440 4.780 4.340 0.000 0.000 0.285 417 L C -0.057 176.871 176.870 0.097 0.000 1.049 417 L CA 0.045 54.895 54.840 0.016 0.000 0.804 417 L CB 1.369 43.432 42.059 0.007 0.000 1.195 417 L HN 0.574 nan 8.230 nan 0.000 0.428 418 E N 2.116 122.375 120.200 0.098 0.000 2.212 418 E HA 0.316 4.667 4.350 0.000 0.000 0.268 418 E C -0.954 175.741 176.600 0.159 0.000 0.902 418 E CA -0.712 55.775 56.400 0.145 0.000 0.779 418 E CB 2.435 32.236 29.700 0.168 0.000 1.172 418 E HN 0.345 nan 8.360 nan 0.000 0.409 419 N N 1.466 120.262 118.700 0.160 0.000 2.426 419 N HA 0.234 4.975 4.740 0.000 0.000 0.275 419 N C -0.679 174.918 175.510 0.144 0.000 1.019 419 N CA 0.233 53.376 53.050 0.156 0.000 0.941 419 N CB 1.511 40.092 38.487 0.155 0.000 1.123 419 N HN 0.479 nan 8.380 nan 0.000 0.486 420 T N 1.590 116.240 114.554 0.159 0.000 2.565 420 T HA 0.620 4.970 4.350 0.000 0.000 0.253 420 T C -0.988 173.800 174.700 0.146 0.000 0.868 420 T CA -0.291 61.898 62.100 0.148 0.000 1.213 420 T CB 0.381 69.354 68.868 0.175 0.000 1.518 420 T HN 0.499 nan 8.240 nan 0.000 0.474 421 M N 2.389 122.074 119.600 0.140 0.000 5.449 421 M HA 0.321 4.801 4.480 0.000 0.000 0.639 421 M C -0.276 176.063 176.300 0.064 0.000 2.404 421 M CA -0.977 54.384 55.300 0.102 0.000 0.303 421 M CB 0.522 33.161 32.600 0.065 0.000 1.632 421 M HN 0.552 nan 8.290 nan 0.000 0.685 422 Q N 0.000 119.842 119.800 0.070 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 422 Q CB 0.000 28.507 28.738 -0.384 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481