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 3ha3_1_A DATA FIRST_RESID 21 DATA SEQUENCE IQAHYDVSDD FFALFQDPTR TYSCAYFEPP ELTLEEAQYA KVDLNLDKLD DATA SEQUENCE LKPGMTLLDI GCGWGTTMRR AVERFDVNVI GLTLSKNQHA RCEQVLASID DATA SEQUENCE TNRSRQVLLQ GWEDFAEPVD RIVSIEAFEH FGHENYDDFF KRCFNIMPAD DATA SEQUENCE GRMTVQSSVS YHPYEMAARG KKLSFETARF IKFIVTEIFP GGRLPSTEMM DATA SEQUENCE VEHGEKAGFT VPEPLSLRPH YIKTLRIWGD TLQSNKDKAI EVTSEEVYNR DATA SEQUENCE YMKYLRGCEH YFTDEMLDCS LVTYLKPGAA A 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.145 176.117 0.047 0.000 1.063 21 I CA 0.000 61.311 61.300 0.018 0.000 1.566 21 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 22 Q N 0.177 120.016 119.800 0.066 0.000 2.436 22 Q HA 0.483 4.825 4.340 0.002 0.000 0.209 22 Q C 2.034 178.113 176.000 0.132 0.000 0.965 22 Q CA 1.850 57.721 55.803 0.113 0.000 0.910 22 Q CB -0.390 28.405 28.738 0.094 0.000 0.980 22 Q HN 2.287 nan 8.270 nan 0.000 0.491 23 A N -0.678 122.193 122.820 0.085 0.000 2.251 23 A HA 0.051 4.372 4.320 0.002 0.000 0.209 23 A C 1.804 179.410 177.584 0.037 0.000 1.187 23 A CA 0.618 52.696 52.037 0.068 0.000 0.823 23 A CB -0.646 18.381 19.000 0.044 0.000 0.846 23 A HN 0.795 nan 8.150 nan 0.000 0.486 24 H N -1.186 117.826 119.070 -0.097 0.000 2.387 24 H HA -0.163 4.394 4.556 0.002 0.000 0.299 24 H C 0.654 175.816 175.328 -0.277 0.000 1.090 24 H CA 1.798 57.698 56.048 -0.245 0.000 1.332 24 H CB 0.088 29.594 29.762 -0.426 0.000 1.386 24 H HN 0.581 nan 8.280 nan 0.000 0.516 25 Y N 1.121 121.414 120.300 -0.012 0.000 2.466 25 Y HA 0.093 4.645 4.550 0.003 0.000 0.272 25 Y C 0.383 176.278 175.900 -0.008 0.000 1.169 25 Y CA -0.413 57.660 58.100 -0.046 0.000 1.285 25 Y CB 0.077 38.546 38.460 0.015 0.000 1.078 25 Y HN 0.065 nan 8.280 nan 0.000 0.523 26 D N 0.906 121.365 120.400 0.098 0.000 2.450 26 D HA 0.131 4.772 4.640 0.002 0.000 0.247 26 D C -0.251 176.083 176.300 0.057 0.000 1.162 26 D CA 0.575 54.639 54.000 0.106 0.000 0.879 26 D CB 1.574 42.419 40.800 0.076 0.000 1.163 26 D HN -0.139 nan 8.370 nan 0.000 0.472 27 V N 1.886 121.877 119.914 0.129 0.000 2.715 27 V HA 0.278 4.399 4.120 0.002 0.000 0.310 27 V C 0.504 176.700 176.094 0.171 0.000 1.054 27 V CA -0.897 61.410 62.300 0.010 0.000 0.928 27 V CB 2.006 33.661 31.823 -0.280 0.000 1.007 27 V HN 0.627 nan 8.190 nan 0.000 0.437 28 S N 1.309 117.056 115.700 0.077 0.000 2.601 28 S HA 0.160 4.632 4.470 0.002 0.000 0.271 28 S C 0.671 175.425 174.600 0.256 0.000 1.305 28 S CA -0.477 57.814 58.200 0.151 0.000 1.022 28 S CB 0.943 64.189 63.200 0.077 0.000 0.940 28 S HN 0.694 nan 8.310 nan 0.000 0.525 29 D N 1.811 122.378 120.400 0.278 0.000 2.158 29 D HA -0.148 4.494 4.640 0.002 0.000 0.197 29 D C 1.146 177.512 176.300 0.110 0.000 0.995 29 D CA 1.620 55.787 54.000 0.279 0.000 0.846 29 D CB -0.571 40.359 40.800 0.217 0.000 0.941 29 D HN 0.687 nan 8.370 nan 0.000 0.456 30 D N -0.138 120.297 120.400 0.057 0.000 2.149 30 D HA -0.182 4.460 4.640 0.002 0.000 0.194 30 D C 1.714 177.994 176.300 -0.033 0.000 1.001 30 D CA 0.576 54.574 54.000 -0.004 0.000 0.849 30 D CB -0.507 40.305 40.800 0.019 0.000 0.939 30 D HN 0.212 nan 8.370 nan 0.000 0.449 31 F N 0.018 119.850 119.950 -0.198 0.000 2.102 31 F HA -0.125 4.403 4.527 0.002 0.000 0.298 31 F C 1.957 177.497 175.800 -0.434 0.000 1.105 31 F CA 1.225 59.021 58.000 -0.340 0.000 1.239 31 F CB -0.468 38.214 39.000 -0.531 0.000 0.991 31 F HN -0.102 nan 8.300 nan 0.000 0.474 32 F N 0.455 120.241 119.950 -0.274 0.000 2.202 32 F HA -0.163 4.365 4.527 0.002 0.000 0.301 32 F C 2.547 177.866 175.800 -0.802 0.000 1.082 32 F CA 0.990 58.559 58.000 -0.717 0.000 1.313 32 F CB -1.188 37.459 39.000 -0.588 0.000 1.024 32 F HN 0.055 nan 8.300 nan 0.000 0.495 33 A N -0.141 122.477 122.820 -0.335 0.000 2.131 33 A HA -0.097 4.224 4.320 0.002 0.000 0.220 33 A C 1.881 179.294 177.584 -0.284 0.000 1.158 33 A CA 1.143 52.993 52.037 -0.311 0.000 0.665 33 A CB -0.920 17.942 19.000 -0.230 0.000 0.795 33 A HN 0.466 nan 8.150 nan 0.000 0.460 34 L N -1.434 119.585 121.223 -0.340 0.000 2.628 34 L HA 0.186 4.527 4.340 0.002 0.000 0.229 34 L C 1.402 178.194 176.870 -0.130 0.000 1.137 34 L CA 0.123 54.821 54.840 -0.237 0.000 0.909 34 L CB 0.023 41.921 42.059 -0.267 0.000 1.137 34 L HN 0.692 nan 8.230 nan 0.000 0.470 35 F N -3.199 116.587 119.950 -0.272 0.000 2.815 35 F HA 0.358 4.886 4.527 0.001 0.000 0.328 35 F C 0.854 176.608 175.800 -0.077 0.000 0.982 35 F CA -0.657 57.250 58.000 -0.154 0.000 1.154 35 F CB 0.044 38.937 39.000 -0.178 0.000 0.980 35 F HN -0.183 nan 8.300 nan 0.000 0.603 36 Q N 3.066 122.535 119.800 -0.552 0.000 2.317 36 Q HA 0.159 4.500 4.340 0.002 0.000 0.229 36 Q C -0.002 175.983 176.000 -0.025 0.000 0.984 36 Q CA -0.433 55.185 55.803 -0.309 0.000 0.911 36 Q CB 0.784 29.201 28.738 -0.535 0.000 1.217 36 Q HN 0.428 nan 8.270 nan 0.000 0.501 37 D N 0.635 121.108 120.400 0.122 0.000 2.393 37 D HA 0.003 4.645 4.640 0.002 0.000 0.246 37 D C -1.828 174.460 176.300 -0.020 0.000 1.275 37 D CA -1.271 52.777 54.000 0.080 0.000 0.979 37 D CB 0.259 41.127 40.800 0.113 0.000 1.101 37 D HN 0.180 nan 8.370 nan 0.000 0.505 38 P HA -0.130 nan 4.420 nan 0.000 0.218 38 P C 1.406 178.661 177.300 -0.076 0.000 1.148 38 P CA 2.187 65.258 63.100 -0.048 0.000 0.822 38 P CB -0.197 31.505 31.700 0.002 0.000 0.784 39 T N -4.510 110.005 114.554 -0.065 0.000 3.085 39 T HA 0.020 4.371 4.350 0.002 0.000 0.263 39 T C 1.102 175.764 174.700 -0.063 0.000 1.127 39 T CA 0.059 62.115 62.100 -0.074 0.000 1.103 39 T CB -0.729 68.033 68.868 -0.176 0.000 0.921 39 T HN 0.003 nan 8.240 nan 0.000 0.510 40 R N 0.678 121.117 120.500 -0.101 0.000 3.656 40 R HA -0.113 4.229 4.340 0.002 0.000 0.297 40 R C -0.870 175.499 176.300 0.116 0.000 1.166 40 R CA 0.740 56.755 56.100 -0.142 0.000 0.799 40 R CB -2.517 27.485 30.300 -0.496 0.000 1.285 40 R HN 0.480 nan 8.270 nan 0.000 0.477 41 T N 0.351 114.979 114.554 0.125 0.000 2.814 41 T HA 0.047 4.399 4.350 0.002 0.000 0.297 41 T C -0.030 174.900 174.700 0.384 0.000 0.956 41 T CA 0.142 62.374 62.100 0.220 0.000 1.123 41 T CB 0.565 69.513 68.868 0.134 0.000 0.902 41 T HN 0.249 nan 8.240 nan 0.000 0.528 42 Y N 3.932 124.362 120.300 0.216 0.000 2.635 42 Y HA 0.403 4.954 4.550 0.002 0.000 0.373 42 Y C 0.211 176.397 175.900 0.476 0.000 1.000 42 Y CA -0.684 57.569 58.100 0.255 0.000 1.219 42 Y CB -0.170 38.341 38.460 0.084 0.000 1.294 42 Y HN 0.841 nan 8.280 nan 0.000 0.612 43 S N -0.062 116.070 115.700 0.721 0.000 2.587 43 S HA 0.162 4.633 4.470 0.002 0.000 0.269 43 S C -0.960 173.694 174.600 0.090 0.000 1.154 43 S CA -1.030 57.414 58.200 0.406 0.000 0.824 43 S CB 0.666 63.962 63.200 0.160 0.000 1.118 43 S HN 0.366 nan 8.310 nan 0.000 0.462 44 C N 2.429 121.404 119.300 -0.543 0.000 2.437 44 C HA 0.481 4.942 4.460 0.002 0.000 0.399 44 C C 1.264 176.004 174.990 -0.417 0.000 1.478 44 C CA 0.817 59.220 59.018 -1.024 0.000 1.538 44 C CB -1.840 25.197 27.740 -1.172 0.000 2.506 44 C HN 1.110 nan 8.230 nan 0.000 0.603 45 A N 5.337 127.956 122.820 -0.335 0.000 2.272 45 A HA 0.556 4.878 4.320 0.002 0.000 0.275 45 A C -0.911 176.564 177.584 -0.182 0.000 1.096 45 A CA -0.293 51.585 52.037 -0.265 0.000 0.822 45 A CB 0.275 19.022 19.000 -0.421 0.000 1.088 45 A HN 1.021 nan 8.150 nan 0.000 0.495 46 Y N 0.565 120.603 120.300 -0.436 0.000 2.555 46 Y HA 0.510 5.061 4.550 0.002 0.000 0.326 46 Y C -1.261 174.437 175.900 -0.336 0.000 0.984 46 Y CA -1.623 56.211 58.100 -0.444 0.000 1.298 46 Y CB 0.400 38.626 38.460 -0.389 0.000 1.094 46 Y HN 0.449 nan 8.280 nan 0.000 0.500 47 F N 4.165 124.111 119.950 -0.008 0.000 2.679 47 F HA 0.282 4.809 4.527 -0.000 0.000 0.351 47 F C 0.240 175.935 175.800 -0.175 0.000 1.279 47 F CA 0.068 58.051 58.000 -0.028 0.000 1.227 47 F CB 0.177 39.206 39.000 0.049 0.000 1.623 47 F HN 0.387 nan 8.300 nan 0.000 0.666 48 E N 3.256 123.278 120.200 -0.297 0.000 2.432 48 E HA 0.376 4.727 4.350 0.002 0.000 0.272 48 E C -2.685 173.833 176.600 -0.138 0.000 0.937 48 E CA -2.529 53.685 56.400 -0.309 0.000 0.812 48 E CB 1.083 30.314 29.700 -0.782 0.000 1.377 48 E HN 0.032 nan 8.360 nan 0.000 0.399 49 P HA 0.110 nan 4.420 nan 0.000 0.269 49 P C -2.026 175.297 177.300 0.039 0.000 1.209 49 P CA -1.110 61.986 63.100 -0.008 0.000 0.776 49 P CB 0.435 32.143 31.700 0.012 0.000 0.876 50 P HA -0.158 nan 4.420 nan 0.000 0.223 50 P C 0.284 177.648 177.300 0.106 0.000 1.144 50 P CA 1.409 64.556 63.100 0.079 0.000 0.783 50 P CB 0.048 31.750 31.700 0.002 0.000 0.771 51 E N -1.092 119.159 120.200 0.084 0.000 2.437 51 E HA 0.094 4.446 4.350 0.002 0.000 0.189 51 E C 0.237 176.913 176.600 0.127 0.000 1.054 51 E CA -0.228 56.220 56.400 0.080 0.000 0.874 51 E CB -0.494 29.232 29.700 0.043 0.000 1.011 51 E HN 0.112 nan 8.360 nan 0.000 0.474 52 L N 2.157 123.494 121.223 0.191 0.000 2.456 52 L HA 0.085 4.427 4.340 0.002 0.000 0.272 52 L C 1.001 178.025 176.870 0.257 0.000 1.189 52 L CA 0.135 55.073 54.840 0.164 0.000 0.846 52 L CB 0.375 42.474 42.059 0.066 0.000 1.111 52 L HN 0.170 nan 8.230 nan 0.000 0.475 53 T N 0.193 114.848 114.554 0.169 0.000 2.734 53 T HA 0.083 4.434 4.350 0.002 0.000 0.314 53 T C 1.292 176.109 174.700 0.196 0.000 1.057 53 T CA -0.362 61.859 62.100 0.202 0.000 1.047 53 T CB 0.374 69.322 68.868 0.132 0.000 0.991 53 T HN 0.488 nan 8.240 nan 0.000 0.540 54 L N 0.481 121.857 121.223 0.255 0.000 2.012 54 L HA -0.050 4.291 4.340 0.002 0.000 0.210 54 L C 2.759 179.622 176.870 -0.012 0.000 1.073 54 L CA 2.319 57.245 54.840 0.144 0.000 0.748 54 L CB -1.114 41.096 42.059 0.252 0.000 0.891 54 L HN 0.984 nan 8.230 nan 0.000 0.431 55 E N -0.621 119.613 120.200 0.056 0.000 2.058 55 E HA -0.291 4.060 4.350 0.002 0.000 0.194 55 E C 2.075 178.706 176.600 0.052 0.000 0.997 55 E CA 1.671 58.090 56.400 0.031 0.000 0.801 55 E CB -0.156 29.601 29.700 0.094 0.000 0.746 55 E HN 0.653 nan 8.360 nan 0.000 0.450 56 E N -0.205 120.053 120.200 0.096 0.000 2.085 56 E HA -0.212 4.140 4.350 0.002 0.000 0.194 56 E C 1.912 178.518 176.600 0.011 0.000 0.994 56 E CA 1.138 57.613 56.400 0.125 0.000 0.801 56 E CB -0.131 29.612 29.700 0.073 0.000 0.743 56 E HN 0.372 nan 8.360 nan 0.000 0.453 57 A N 0.604 123.304 122.820 -0.199 0.000 2.014 57 A HA -0.171 4.150 4.320 0.002 0.000 0.218 57 A C 2.001 179.405 177.584 -0.300 0.000 1.163 57 A CA 0.902 52.669 52.037 -0.449 0.000 0.652 57 A CB -0.133 18.088 19.000 -1.299 0.000 0.808 57 A HN 0.116 nan 8.150 nan 0.000 0.449 58 Q N -1.064 118.596 119.800 -0.234 0.000 2.083 58 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 58 Q C 1.843 177.731 176.000 -0.186 0.000 0.969 58 Q CA 1.513 57.193 55.803 -0.206 0.000 0.838 58 Q CB -0.513 28.100 28.738 -0.208 0.000 0.900 58 Q HN 0.864 nan 8.270 nan 0.000 0.436 59 Y N 1.038 121.323 120.300 -0.024 0.000 2.128 59 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 59 Y C 2.554 178.453 175.900 -0.001 0.000 1.154 59 Y CA 1.121 59.218 58.100 -0.004 0.000 1.149 59 Y CB -0.429 38.029 38.460 -0.003 0.000 0.976 59 Y HN 0.160 nan 8.280 nan 0.000 0.505 60 A N 0.398 123.301 122.820 0.139 0.000 1.892 60 A HA -0.268 4.053 4.320 0.002 0.000 0.218 60 A C 2.288 179.936 177.584 0.107 0.000 1.188 60 A CA 2.020 54.136 52.037 0.131 0.000 0.631 60 A CB -0.645 18.420 19.000 0.108 0.000 0.822 60 A HN 0.309 nan 8.150 nan 0.000 0.447 61 K N 0.176 120.589 120.400 0.021 0.000 2.057 61 K HA -0.106 4.215 4.320 0.002 0.000 0.207 61 K C 1.917 178.464 176.600 -0.088 0.000 1.049 61 K CA 1.900 58.128 56.287 -0.098 0.000 0.931 61 K CB -0.686 31.743 32.500 -0.119 0.000 0.714 61 K HN 0.277 nan 8.250 nan 0.000 0.440 62 V N 2.335 122.237 119.914 -0.021 0.000 2.255 62 V HA -0.267 3.854 4.120 0.002 0.000 0.247 62 V C 2.069 178.191 176.094 0.046 0.000 1.051 62 V CA 2.326 64.638 62.300 0.020 0.000 1.018 62 V CB -0.578 31.288 31.823 0.072 0.000 0.641 62 V HN 0.331 nan 8.190 nan 0.000 0.445 63 D N -0.127 120.324 120.400 0.085 0.000 2.104 63 D HA -0.187 4.454 4.640 0.002 0.000 0.194 63 D C 2.000 178.320 176.300 0.033 0.000 0.994 63 D CA 1.362 55.424 54.000 0.104 0.000 0.830 63 D CB -0.530 40.336 40.800 0.110 0.000 0.959 63 D HN 0.324 nan 8.370 nan 0.000 0.452 64 L N 1.245 122.432 121.223 -0.059 0.000 2.051 64 L HA -0.217 4.125 4.340 0.002 0.000 0.214 64 L C 1.641 178.421 176.870 -0.150 0.000 1.076 64 L CA 1.759 56.486 54.840 -0.188 0.000 0.758 64 L CB -0.509 41.237 42.059 -0.522 0.000 0.890 64 L HN 0.016 nan 8.230 nan 0.000 0.433 65 N N -0.803 117.823 118.700 -0.122 0.000 2.173 65 N HA -0.091 4.650 4.740 0.002 0.000 0.184 65 N C 1.890 177.348 175.510 -0.087 0.000 1.025 65 N CA 1.683 54.669 53.050 -0.106 0.000 0.852 65 N CB -0.146 38.289 38.487 -0.087 0.000 0.998 65 N HN 0.382 nan 8.380 nan 0.000 0.427 66 L N 1.141 122.330 121.223 -0.057 0.000 2.093 66 L HA -0.122 4.220 4.340 0.002 0.000 0.208 66 L C 1.488 178.256 176.870 -0.170 0.000 1.085 66 L CA 0.895 55.656 54.840 -0.131 0.000 0.755 66 L CB -0.342 41.698 42.059 -0.032 0.000 0.904 66 L HN -0.012 nan 8.230 nan 0.000 0.435 67 D N 0.333 120.729 120.400 -0.007 0.000 2.264 67 D HA -0.138 4.504 4.640 0.002 0.000 0.208 67 D C 1.996 178.277 176.300 -0.031 0.000 0.966 67 D CA 0.970 54.996 54.000 0.043 0.000 0.864 67 D CB 0.007 40.858 40.800 0.085 0.000 0.933 67 D HN 0.264 nan 8.370 nan 0.000 0.499 68 K N -0.158 120.201 120.400 -0.068 0.000 2.439 68 K HA 0.084 4.406 4.320 0.002 0.000 0.197 68 K C 1.571 178.122 176.600 -0.082 0.000 1.041 68 K CA 0.268 56.513 56.287 -0.071 0.000 0.970 68 K CB 0.249 32.700 32.500 -0.081 0.000 0.773 68 K HN 0.161 nan 8.250 nan 0.000 0.479 69 L N 0.427 121.573 121.223 -0.129 0.000 2.592 69 L HA 0.034 4.376 4.340 0.002 0.000 0.227 69 L C -0.058 176.735 176.870 -0.129 0.000 1.127 69 L CA -0.134 54.624 54.840 -0.136 0.000 0.884 69 L CB -0.211 41.736 42.059 -0.186 0.000 1.065 69 L HN 0.226 nan 8.230 nan 0.000 0.457 70 D N 1.344 121.679 120.400 -0.110 0.000 2.697 70 D HA -0.227 4.415 4.640 0.002 0.000 0.235 70 D C -0.296 175.947 176.300 -0.096 0.000 1.167 70 D CA 0.524 54.482 54.000 -0.070 0.000 0.656 70 D CB -0.950 39.829 40.800 -0.036 0.000 1.025 70 D HN 0.167 nan 8.370 nan 0.000 0.419 71 L N 0.795 121.900 121.223 -0.197 0.000 2.319 71 L HA 0.319 4.661 4.340 0.002 0.000 0.280 71 L C 1.149 178.015 176.870 -0.006 0.000 1.099 71 L CA 0.036 54.758 54.840 -0.198 0.000 0.828 71 L CB 0.912 42.647 42.059 -0.540 0.000 1.150 71 L HN 0.010 nan 8.230 nan 0.000 0.442 72 K N 4.121 124.536 120.400 0.025 0.000 2.267 72 K HA 0.504 4.825 4.320 0.002 0.000 0.246 72 K C -2.491 174.155 176.600 0.078 0.000 0.954 72 K CA -1.915 54.414 56.287 0.070 0.000 0.824 72 K CB 1.603 34.127 32.500 0.039 0.000 1.167 72 K HN 0.195 nan 8.250 nan 0.000 0.431 73 P HA -0.009 nan 4.420 nan 0.000 0.265 73 P C 0.420 177.750 177.300 0.050 0.000 1.193 73 P CA 0.794 63.938 63.100 0.074 0.000 0.765 73 P CB 0.551 32.284 31.700 0.056 0.000 0.823 74 G N 1.689 110.517 108.800 0.048 0.000 2.176 74 G HA2 -0.276 3.686 3.960 0.002 0.000 0.253 74 G HA3 -0.276 3.686 3.960 0.002 0.000 0.253 74 G C 0.260 175.178 174.900 0.029 0.000 0.979 74 G CA -0.195 44.925 45.100 0.034 0.000 0.641 74 G HN 0.434 nan 8.290 nan 0.000 0.530 75 M N 1.049 120.666 119.600 0.029 0.000 2.198 75 M HA 0.391 4.872 4.480 0.002 0.000 0.315 75 M C 0.484 176.796 176.300 0.021 0.000 1.134 75 M CA 0.658 55.968 55.300 0.017 0.000 1.171 75 M CB 0.527 33.128 32.600 0.001 0.000 1.413 75 M HN 0.084 nan 8.290 nan 0.000 0.467 76 T N 2.780 117.346 114.554 0.020 0.000 2.749 76 T HA 0.501 4.852 4.350 0.002 0.000 0.287 76 T C -0.783 173.924 174.700 0.011 0.000 0.970 76 T CA -0.652 61.464 62.100 0.026 0.000 0.980 76 T CB 0.694 69.589 68.868 0.045 0.000 0.924 76 T HN 0.387 nan 8.240 nan 0.000 0.456 77 L N 4.669 125.891 121.223 -0.001 0.000 2.307 77 L HA 0.728 5.069 4.340 0.002 0.000 0.282 77 L C -1.000 175.851 176.870 -0.031 0.000 1.051 77 L CA -0.825 54.000 54.840 -0.025 0.000 0.804 77 L CB 0.978 43.011 42.059 -0.042 0.000 1.197 77 L HN 0.513 nan 8.230 nan 0.000 0.431 78 L N 4.623 125.815 121.223 -0.052 0.000 2.282 78 L HA 0.498 4.839 4.340 0.002 0.000 0.288 78 L C -0.954 175.863 176.870 -0.089 0.000 1.033 78 L CA 0.102 54.876 54.840 -0.110 0.000 0.807 78 L CB 1.134 43.098 42.059 -0.158 0.000 1.209 78 L HN 0.684 nan 8.230 nan 0.000 0.423 79 D N 5.756 126.100 120.400 -0.093 0.000 2.427 79 D HA 0.266 4.907 4.640 0.002 0.000 0.226 79 D C -0.470 175.801 176.300 -0.048 0.000 1.076 79 D CA -0.204 53.766 54.000 -0.051 0.000 0.849 79 D CB 0.699 41.477 40.800 -0.038 0.000 1.052 79 D HN 0.488 nan 8.370 nan 0.000 0.515 80 I N 2.988 123.565 120.570 0.011 0.000 2.322 80 I HA 0.287 4.459 4.170 0.002 0.000 0.292 80 I C 1.131 177.310 176.117 0.102 0.000 1.060 80 I CA -0.181 61.172 61.300 0.087 0.000 1.309 80 I CB 0.957 39.093 38.000 0.227 0.000 1.415 80 I HN 0.672 nan 8.210 nan 0.000 0.492 81 G N 4.672 113.506 108.800 0.058 0.000 2.638 81 G HA2 -0.214 3.747 3.960 0.002 0.000 0.269 81 G HA3 -0.214 3.747 3.960 0.002 0.000 0.269 81 G C 0.452 175.325 174.900 -0.045 0.000 1.141 81 G CA -0.125 44.977 45.100 0.004 0.000 1.081 81 G HN 0.950 nan 8.290 nan 0.000 0.527 82 C N 0.202 119.462 119.300 -0.068 0.000 2.576 82 C HA 0.569 5.030 4.460 0.002 0.000 0.267 82 C C 2.705 177.635 174.990 -0.101 0.000 1.364 82 C CA 0.391 59.368 59.018 -0.067 0.000 1.723 82 C CB -1.231 26.471 27.740 -0.062 0.000 1.778 82 C HN 2.387 nan 8.230 nan 0.000 0.572 83 G N 1.221 109.909 108.800 -0.186 0.000 2.700 83 G HA2 -0.398 3.563 3.960 0.002 0.000 0.350 83 G HA3 -0.398 3.563 3.960 0.002 0.000 0.350 83 G C 0.433 175.050 174.900 -0.472 0.000 1.250 83 G CA 1.184 46.054 45.100 -0.384 0.000 0.978 83 G HN 0.698 nan 8.290 nan 0.000 0.551 84 W N 1.518 122.808 121.300 -0.017 0.000 3.278 84 W HA 0.455 5.115 4.660 0.001 0.000 0.308 84 W C 1.907 178.418 176.519 -0.013 0.000 1.253 84 W CA 0.524 57.857 57.345 -0.019 0.000 1.759 84 W CB 0.311 29.753 29.460 -0.029 0.000 1.093 84 W HN 1.588 nan 8.180 nan 0.000 0.648 85 G N -0.369 108.498 108.800 0.111 0.000 2.157 85 G HA2 -0.333 3.629 3.960 0.002 0.000 0.239 85 G HA3 -0.333 3.629 3.960 0.002 0.000 0.239 85 G C 0.877 175.831 174.900 0.090 0.000 0.982 85 G CA 0.658 45.801 45.100 0.071 0.000 0.650 85 G HN 0.150 nan 8.290 nan 0.000 0.527 86 T N 0.888 115.508 114.554 0.109 0.000 2.737 86 T HA -0.090 4.261 4.350 0.002 0.000 0.265 86 T C 2.575 177.338 174.700 0.106 0.000 1.038 86 T CA 2.278 64.443 62.100 0.108 0.000 1.144 86 T CB -0.440 68.461 68.868 0.055 0.000 0.866 86 T HN 0.453 nan 8.240 nan 0.000 0.434 87 T N 2.471 117.069 114.554 0.073 0.000 2.665 87 T HA -0.096 4.255 4.350 0.002 0.000 0.268 87 T C 2.064 176.810 174.700 0.078 0.000 1.035 87 T CA 1.352 63.494 62.100 0.071 0.000 1.151 87 T CB -0.409 68.481 68.868 0.037 0.000 0.862 87 T HN 0.325 nan 8.240 nan 0.000 0.438 88 M N 0.279 119.913 119.600 0.058 0.000 2.117 88 M HA -0.081 4.400 4.480 0.002 0.000 0.262 88 M C 2.561 178.905 176.300 0.073 0.000 1.065 88 M CA 1.501 56.832 55.300 0.051 0.000 1.114 88 M CB -0.366 32.249 32.600 0.025 0.000 1.361 88 M HN 0.114 nan 8.290 nan 0.000 0.408 89 R N 0.662 121.210 120.500 0.080 0.000 2.080 89 R HA -0.218 4.124 4.340 0.002 0.000 0.236 89 R C 2.272 178.630 176.300 0.097 0.000 1.137 89 R CA 2.147 58.297 56.100 0.083 0.000 0.943 89 R CB -0.261 30.095 30.300 0.094 0.000 0.846 89 R HN 0.222 nan 8.270 nan 0.000 0.431 90 R N 0.018 120.595 120.500 0.130 0.000 2.120 90 R HA -0.097 4.244 4.340 0.002 0.000 0.234 90 R C 2.015 178.414 176.300 0.165 0.000 1.123 90 R CA 1.593 57.776 56.100 0.137 0.000 0.975 90 R CB -0.308 30.109 30.300 0.194 0.000 0.866 90 R HN 0.353 nan 8.270 nan 0.000 0.446 91 A N 0.454 123.394 122.820 0.199 0.000 1.873 91 A HA -0.111 4.210 4.320 0.002 0.000 0.215 91 A C 2.296 180.030 177.584 0.250 0.000 1.186 91 A CA 1.515 53.736 52.037 0.306 0.000 0.616 91 A CB -1.009 18.092 19.000 0.169 0.000 0.823 91 A HN 0.327 nan 8.150 nan 0.000 0.442 92 V N -0.173 119.823 119.914 0.137 0.000 2.407 92 V HA -0.248 3.873 4.120 0.002 0.000 0.248 92 V C 1.917 178.052 176.094 0.067 0.000 1.055 92 V CA 2.797 65.156 62.300 0.099 0.000 1.049 92 V CB -0.757 31.103 31.823 0.063 0.000 0.662 92 V HN 0.660 nan 8.190 nan 0.000 0.455 93 E N -0.118 120.107 120.200 0.042 0.000 2.072 93 E HA -0.162 4.189 4.350 0.002 0.000 0.191 93 E C 2.480 179.031 176.600 -0.082 0.000 0.985 93 E CA 1.521 57.912 56.400 -0.014 0.000 0.801 93 E CB -0.152 29.535 29.700 -0.021 0.000 0.750 93 E HN 0.572 nan 8.360 nan 0.000 0.452 94 R N -0.738 119.675 120.500 -0.144 0.000 2.127 94 R HA 0.029 4.371 4.340 0.002 0.000 0.217 94 R C 1.151 177.059 176.300 -0.653 0.000 1.074 94 R CA 0.782 56.611 56.100 -0.453 0.000 0.991 94 R CB 0.237 30.133 30.300 -0.673 0.000 0.895 94 R HN 0.158 nan 8.270 nan 0.000 0.450 95 F N -0.569 119.383 119.950 0.004 0.000 2.706 95 F HA 0.168 4.696 4.527 0.001 0.000 0.313 95 F C 0.003 175.805 175.800 0.004 0.000 1.096 95 F CA -0.604 57.398 58.000 0.004 0.000 1.219 95 F CB 0.437 39.440 39.000 0.005 0.000 1.051 95 F HN -0.088 nan 8.300 nan 0.000 0.568 96 D N 1.834 122.304 120.400 0.117 0.000 2.697 96 D HA -0.159 4.482 4.640 0.002 0.000 0.238 96 D C -0.596 175.762 176.300 0.097 0.000 1.152 96 D CA 0.735 54.781 54.000 0.077 0.000 0.666 96 D CB -0.860 39.966 40.800 0.044 0.000 1.037 96 D HN 0.185 nan 8.370 nan 0.000 0.423 97 V N -1.705 118.281 119.914 0.119 0.000 2.769 97 V HA 0.670 4.791 4.120 0.002 0.000 0.312 97 V C 0.682 176.812 176.094 0.061 0.000 1.058 97 V CA -1.201 61.150 62.300 0.086 0.000 0.952 97 V CB 1.891 33.764 31.823 0.083 0.000 1.019 97 V HN 0.194 nan 8.190 nan 0.000 0.445 98 N N 1.642 120.369 118.700 0.045 0.000 2.482 98 N HA 0.487 5.229 4.740 0.002 0.000 0.260 98 N C -0.256 175.274 175.510 0.034 0.000 1.236 98 N CA 0.040 53.113 53.050 0.038 0.000 0.938 98 N CB 1.757 40.266 38.487 0.036 0.000 1.128 98 N HN 1.002 nan 8.380 nan 0.000 0.448 99 V N -1.456 118.475 119.914 0.029 0.000 2.962 99 V HA 0.746 4.868 4.120 0.002 0.000 0.313 99 V C -0.445 175.655 176.094 0.009 0.000 1.099 99 V CA -0.925 61.384 62.300 0.015 0.000 0.971 99 V CB 1.952 33.785 31.823 0.016 0.000 1.028 99 V HN 0.505 nan 8.190 nan 0.000 0.430 100 I N 1.609 122.167 120.570 -0.019 0.000 2.692 100 I HA 0.779 4.950 4.170 0.002 0.000 0.293 100 I C 0.203 176.259 176.117 -0.102 0.000 1.200 100 I CA -0.471 60.805 61.300 -0.041 0.000 1.036 100 I CB 2.416 40.400 38.000 -0.025 0.000 1.258 100 I HN 1.007 nan 8.210 nan 0.000 0.421 101 G N 6.002 114.747 108.800 -0.091 0.000 2.524 101 G HA2 0.809 4.770 3.960 0.002 0.000 0.310 101 G HA3 0.809 4.770 3.960 0.002 0.000 0.310 101 G C -1.366 173.479 174.900 -0.092 0.000 1.279 101 G CA -0.545 44.498 45.100 -0.094 0.000 0.974 101 G HN 0.400 nan 8.290 nan 0.000 0.484 102 L N 1.158 122.327 121.223 -0.089 0.000 2.356 102 L HA 0.713 5.054 4.340 0.002 0.000 0.277 102 L C -0.064 176.785 176.870 -0.034 0.000 0.996 102 L CA -0.703 54.104 54.840 -0.055 0.000 0.822 102 L CB 2.431 44.456 42.059 -0.055 0.000 1.256 102 L HN 0.588 nan 8.230 nan 0.000 0.413 103 T N 2.323 116.861 114.554 -0.026 0.000 2.916 103 T HA 0.467 4.819 4.350 0.002 0.000 0.305 103 T C 0.432 175.097 174.700 -0.057 0.000 1.119 103 T CA -0.482 61.581 62.100 -0.063 0.000 1.008 103 T CB 1.467 70.269 68.868 -0.109 0.000 1.129 103 T HN 0.507 nan 8.240 nan 0.000 0.480 104 L N 2.221 123.394 121.223 -0.084 0.000 2.567 104 L HA 0.298 4.639 4.340 0.002 0.000 0.225 104 L C 1.181 178.000 176.870 -0.084 0.000 1.119 104 L CA 0.063 54.855 54.840 -0.079 0.000 0.871 104 L CB 0.333 42.345 42.059 -0.078 0.000 1.036 104 L HN 0.533 nan 8.230 nan 0.000 0.459 105 S N 0.090 115.723 115.700 -0.110 0.000 2.429 105 S HA 0.407 4.878 4.470 0.002 0.000 0.302 105 S C 1.015 175.569 174.600 -0.076 0.000 1.115 105 S CA 0.016 58.148 58.200 -0.114 0.000 1.095 105 S CB 1.711 64.783 63.200 -0.212 0.000 0.987 105 S HN 0.205 nan 8.310 nan 0.000 0.474 106 K N 4.652 125.027 120.400 -0.041 0.000 2.057 106 K HA -0.111 4.211 4.320 0.002 0.000 0.207 106 K C 1.633 178.260 176.600 0.046 0.000 1.049 106 K CA 2.160 58.440 56.287 -0.011 0.000 0.931 106 K CB -1.429 31.061 32.500 -0.015 0.000 0.714 106 K HN 0.762 nan 8.250 nan 0.000 0.440 107 N N 0.730 119.454 118.700 0.039 0.000 2.084 107 N HA -0.143 4.599 4.740 0.002 0.000 0.190 107 N C 2.081 177.627 175.510 0.060 0.000 1.030 107 N CA 1.589 54.707 53.050 0.113 0.000 0.849 107 N CB -0.268 38.349 38.487 0.217 0.000 1.012 107 N HN 0.663 nan 8.380 nan 0.000 0.423 108 Q N -0.747 118.884 119.800 -0.282 0.000 2.181 108 Q HA -0.215 4.126 4.340 0.002 0.000 0.205 108 Q C 1.740 177.647 176.000 -0.154 0.000 0.980 108 Q CA 1.533 57.009 55.803 -0.545 0.000 0.862 108 Q CB -0.225 28.062 28.738 -0.752 0.000 0.905 108 Q HN 0.646 nan 8.270 nan 0.000 0.429 109 H N 0.089 119.081 119.070 -0.129 0.000 2.307 109 H HA -0.019 4.538 4.556 0.002 0.000 0.303 109 H C 1.991 177.316 175.328 -0.005 0.000 1.073 109 H CA 1.679 57.689 56.048 -0.063 0.000 1.338 109 H CB -0.088 29.642 29.762 -0.053 0.000 1.389 109 H HN 0.211 nan 8.280 nan 0.000 0.503 110 A N 0.879 123.784 122.820 0.141 0.000 1.865 110 A HA -0.254 4.067 4.320 0.002 0.000 0.217 110 A C 2.406 180.026 177.584 0.061 0.000 1.191 110 A CA 2.020 54.119 52.037 0.103 0.000 0.623 110 A CB -0.814 18.271 19.000 0.141 0.000 0.826 110 A HN 0.491 nan 8.150 nan 0.000 0.444 111 R N -0.266 120.314 120.500 0.133 0.000 2.096 111 R HA -0.188 4.153 4.340 0.002 0.000 0.240 111 R C 2.059 178.419 176.300 0.099 0.000 1.139 111 R CA 2.440 58.648 56.100 0.181 0.000 0.952 111 R CB -1.434 29.125 30.300 0.432 0.000 0.854 111 R HN 0.565 nan 8.270 nan 0.000 0.436 112 C N 0.422 119.738 119.300 0.026 0.000 2.429 112 C HA -0.041 4.421 4.460 0.002 0.000 0.277 112 C C 2.332 177.287 174.990 -0.057 0.000 1.262 112 C CA 1.010 60.014 59.018 -0.025 0.000 1.733 112 C CB -0.870 26.814 27.740 -0.093 0.000 2.010 112 C HN 0.597 nan 8.230 nan 0.000 0.483 113 E N 0.039 120.167 120.200 -0.120 0.000 2.110 113 E HA -0.274 4.078 4.350 0.002 0.000 0.193 113 E C 2.217 178.801 176.600 -0.027 0.000 0.988 113 E CA 1.025 57.367 56.400 -0.096 0.000 0.804 113 E CB -0.315 29.309 29.700 -0.128 0.000 0.745 113 E HN 0.679 nan 8.360 nan 0.000 0.458 114 Q N 0.628 120.427 119.800 -0.002 0.000 2.046 114 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 114 Q C 2.334 178.348 176.000 0.023 0.000 0.975 114 Q CA 1.144 56.958 55.803 0.019 0.000 0.836 114 Q CB 0.156 28.915 28.738 0.035 0.000 0.896 114 Q HN 0.123 nan 8.270 nan 0.000 0.428 115 V N 1.090 121.024 119.914 0.034 0.000 2.332 115 V HA -0.296 3.825 4.120 0.002 0.000 0.248 115 V C 2.263 178.375 176.094 0.030 0.000 1.055 115 V CA 1.616 63.941 62.300 0.042 0.000 1.038 115 V CB -0.431 31.429 31.823 0.063 0.000 0.651 115 V HN 0.396 nan 8.190 nan 0.000 0.450 116 L N -0.316 120.917 121.223 0.017 0.000 2.131 116 L HA -0.024 4.317 4.340 0.002 0.000 0.206 116 L C 2.675 179.552 176.870 0.012 0.000 1.087 116 L CA 1.243 56.091 54.840 0.013 0.000 0.767 116 L CB -0.779 41.279 42.059 -0.001 0.000 0.917 116 L HN 0.344 nan 8.230 nan 0.000 0.441 117 A N -0.359 122.465 122.820 0.007 0.000 2.070 117 A HA -0.158 4.163 4.320 0.002 0.000 0.220 117 A C 2.358 179.949 177.584 0.012 0.000 1.159 117 A CA 1.901 53.943 52.037 0.009 0.000 0.656 117 A CB -0.401 18.603 19.000 0.008 0.000 0.800 117 A HN 0.417 nan 8.150 nan 0.000 0.453 118 S N -0.506 115.203 115.700 0.015 0.000 2.527 118 S HA 0.202 4.673 4.470 0.002 0.000 0.222 118 S C 0.630 175.238 174.600 0.013 0.000 0.985 118 S CA -0.135 58.073 58.200 0.014 0.000 0.921 118 S CB -0.294 62.916 63.200 0.017 0.000 0.772 118 S HN 0.517 nan 8.310 nan 0.000 0.529 119 I N 2.549 123.128 120.570 0.015 0.000 2.634 119 I HA 0.073 4.245 4.170 0.002 0.000 0.284 119 I C 0.249 176.371 176.117 0.010 0.000 1.124 119 I CA -0.280 61.028 61.300 0.013 0.000 1.417 119 I CB 0.384 38.395 38.000 0.018 0.000 1.396 119 I HN -0.067 nan 8.210 nan 0.000 0.571 120 D N 4.991 125.394 120.400 0.005 0.000 2.483 120 D HA 0.172 4.813 4.640 0.002 0.000 0.220 120 D C -0.563 175.740 176.300 0.005 0.000 1.173 120 D CA 0.309 54.311 54.000 0.004 0.000 0.964 120 D CB 0.224 41.023 40.800 -0.001 0.000 1.046 120 D HN 0.515 nan 8.370 nan 0.000 0.517 121 T N 1.954 116.513 114.554 0.008 0.000 3.012 121 T HA 0.243 4.594 4.350 0.002 0.000 0.330 121 T C 0.571 175.278 174.700 0.012 0.000 1.321 121 T CA -0.700 61.406 62.100 0.011 0.000 1.067 121 T CB 0.785 69.662 68.868 0.016 0.000 1.235 121 T HN 0.221 nan 8.240 nan 0.000 0.479 122 N N 1.281 119.989 118.700 0.013 0.000 2.467 122 N HA 0.065 4.807 4.740 0.002 0.000 0.184 122 N C 0.310 175.830 175.510 0.017 0.000 1.106 122 N CA -0.239 52.819 53.050 0.014 0.000 0.892 122 N CB 0.242 38.736 38.487 0.012 0.000 0.969 122 N HN 0.149 nan 8.380 nan 0.000 0.454 123 R N 1.326 121.838 120.500 0.021 0.000 2.570 123 R HA 0.040 4.381 4.340 0.002 0.000 0.277 123 R C 0.417 176.732 176.300 0.025 0.000 1.039 123 R CA -0.031 56.084 56.100 0.026 0.000 1.065 123 R CB 0.346 30.666 30.300 0.032 0.000 0.964 123 R HN 0.043 nan 8.270 nan 0.000 0.428 124 S N 2.446 118.162 115.700 0.026 0.000 2.562 124 S HA 0.243 4.714 4.470 0.002 0.000 0.281 124 S C -0.187 174.429 174.600 0.027 0.000 1.333 124 S CA -0.170 58.046 58.200 0.027 0.000 1.052 124 S CB 0.463 63.681 63.200 0.030 0.000 0.884 124 S HN 0.461 nan 8.310 nan 0.000 0.506 125 R N 1.979 122.493 120.500 0.024 0.000 2.548 125 R HA 0.456 4.797 4.340 0.002 0.000 0.280 125 R C -1.383 174.925 176.300 0.013 0.000 1.061 125 R CA -0.591 55.520 56.100 0.017 0.000 0.915 125 R CB 2.023 32.330 30.300 0.012 0.000 1.210 125 R HN 0.792 nan 8.270 nan 0.000 0.442 126 Q N 2.102 121.906 119.800 0.008 0.000 2.386 126 Q HA 0.558 4.900 4.340 0.002 0.000 0.274 126 Q C -2.051 173.944 176.000 -0.008 0.000 1.011 126 Q CA -0.771 55.039 55.803 0.012 0.000 0.867 126 Q CB 2.883 31.650 28.738 0.048 0.000 1.409 126 Q HN 0.431 nan 8.270 nan 0.000 0.395 127 V N 4.982 124.880 119.914 -0.027 0.000 2.760 127 V HA 0.697 4.818 4.120 0.002 0.000 0.309 127 V C -1.939 174.212 176.094 0.096 0.000 1.077 127 V CA -0.486 61.789 62.300 -0.042 0.000 0.910 127 V CB 1.817 33.543 31.823 -0.161 0.000 1.008 127 V HN 0.843 nan 8.190 nan 0.000 0.424 128 L N 5.965 127.277 121.223 0.148 0.000 2.362 128 L HA 0.581 4.923 4.340 0.002 0.000 0.271 128 L C -0.822 176.148 176.870 0.167 0.000 1.002 128 L CA -0.857 54.101 54.840 0.197 0.000 0.818 128 L CB 1.978 44.124 42.059 0.145 0.000 1.298 128 L HN 0.589 nan 8.230 nan 0.000 0.420 129 L N 4.340 125.594 121.223 0.051 0.000 2.328 129 L HA 0.400 4.741 4.340 0.002 0.000 0.280 129 L C -0.372 176.473 176.870 -0.043 0.000 1.111 129 L CA 0.588 55.396 54.840 -0.053 0.000 0.909 129 L CB -0.422 41.492 42.059 -0.242 0.000 1.277 129 L HN 0.789 nan 8.230 nan 0.000 0.433 130 Q N 2.374 122.160 119.800 -0.023 0.000 2.959 130 Q HA 0.522 4.864 4.340 0.002 0.000 0.288 130 Q C -0.683 175.292 176.000 -0.041 0.000 0.911 130 Q CA -0.683 55.099 55.803 -0.035 0.000 0.800 130 Q CB -0.056 28.679 28.738 -0.005 0.000 1.645 130 Q HN 0.471 nan 8.270 nan 0.000 0.454 131 G N 0.369 109.106 108.800 -0.106 0.000 2.599 131 G HA2 0.241 4.202 3.960 0.002 0.000 0.264 131 G HA3 0.241 4.202 3.960 0.002 0.000 0.264 131 G C 0.523 175.348 174.900 -0.125 0.000 1.200 131 G CA -0.259 44.730 45.100 -0.184 0.000 0.896 131 G HN 0.898 nan 8.290 nan 0.000 0.536 132 W N 0.142 121.418 121.300 -0.039 0.000 2.374 132 W HA -0.082 4.580 4.660 0.003 0.000 0.288 132 W C 1.222 177.767 176.519 0.043 0.000 1.218 132 W CA 1.016 58.375 57.345 0.023 0.000 1.245 132 W CB -0.458 29.011 29.460 0.016 0.000 1.126 132 W HN 0.564 nan 8.180 nan 0.000 0.545 133 E N 1.255 120.933 120.200 -0.871 0.000 2.160 133 E HA -0.201 4.150 4.350 0.002 0.000 0.195 133 E C 1.099 177.562 176.600 -0.229 0.000 0.991 133 E CA 2.027 57.958 56.400 -0.782 0.000 0.810 133 E CB -0.509 28.605 29.700 -0.977 0.000 0.742 133 E HN 0.176 nan 8.360 nan 0.000 0.466 134 D N -1.342 118.966 120.400 -0.153 0.000 2.328 134 D HA 0.093 4.734 4.640 0.002 0.000 0.221 134 D C -0.805 175.536 176.300 0.068 0.000 1.072 134 D CA 0.015 53.987 54.000 -0.046 0.000 0.850 134 D CB 0.147 40.912 40.800 -0.058 0.000 0.922 134 D HN 0.035 nan 8.370 nan 0.000 0.516 135 F N 0.553 120.502 119.950 -0.000 0.000 2.436 135 F HA 0.575 5.104 4.527 0.003 0.000 0.340 135 F C -0.177 175.654 175.800 0.052 0.000 1.113 135 F CA -0.890 57.132 58.000 0.037 0.000 1.022 135 F CB 1.506 40.548 39.000 0.070 0.000 1.128 135 F HN -0.166 nan 8.300 nan 0.000 0.466 136 A N 4.818 127.278 122.820 -0.600 0.000 2.958 136 A HA 0.348 4.669 4.320 0.002 0.000 0.214 136 A C -1.056 176.229 177.584 -0.499 0.000 0.902 136 A CA -0.510 51.322 52.037 -0.342 0.000 1.136 136 A CB -0.195 18.706 19.000 -0.165 0.000 1.250 136 A HN 0.544 nan 8.150 nan 0.000 0.497 137 E N 1.475 121.102 120.200 -0.955 0.000 2.207 137 E HA 0.437 4.788 4.350 0.002 0.000 0.270 137 E C -2.875 173.629 176.600 -0.160 0.000 0.927 137 E CA -2.469 53.614 56.400 -0.529 0.000 0.799 137 E CB 1.315 30.685 29.700 -0.551 0.000 1.172 137 E HN 0.205 nan 8.360 nan 0.000 0.404 138 P HA -0.008 nan 4.420 nan 0.000 0.262 138 P C -0.178 177.173 177.300 0.084 0.000 1.199 138 P CA 0.144 63.255 63.100 0.019 0.000 0.763 138 P CB 0.347 32.042 31.700 -0.008 0.000 0.790 139 V N 0.252 120.225 119.914 0.099 0.000 3.102 139 V HA 0.456 4.577 4.120 0.002 0.000 0.312 139 V C 0.583 176.700 176.094 0.038 0.000 1.135 139 V CA -0.592 61.764 62.300 0.093 0.000 1.022 139 V CB 2.353 34.254 31.823 0.130 0.000 1.056 139 V HN 0.262 nan 8.190 nan 0.000 0.436 140 D N 0.350 120.761 120.400 0.019 0.000 2.216 140 D HA 0.162 4.804 4.640 0.002 0.000 0.208 140 D C 0.340 176.633 176.300 -0.012 0.000 0.960 140 D CA 0.912 54.910 54.000 -0.004 0.000 0.861 140 D CB 0.434 41.228 40.800 -0.009 0.000 0.985 140 D HN 0.424 nan 8.370 nan 0.000 0.493 141 R N -0.069 120.421 120.500 -0.015 0.000 2.739 141 R HA 0.594 4.935 4.340 0.002 0.000 0.271 141 R C -0.822 175.460 176.300 -0.030 0.000 1.010 141 R CA -0.591 55.491 56.100 -0.030 0.000 0.897 141 R CB 2.050 32.310 30.300 -0.066 0.000 1.236 141 R HN -0.084 nan 8.270 nan 0.000 0.466 142 I N 0.756 121.306 120.570 -0.033 0.000 2.569 142 I HA 0.392 4.563 4.170 0.002 0.000 0.290 142 I C -0.646 175.450 176.117 -0.034 0.000 1.088 142 I CA -1.131 60.147 61.300 -0.037 0.000 1.047 142 I CB 2.592 40.565 38.000 -0.045 0.000 1.237 142 I HN 0.133 nan 8.210 nan 0.000 0.421 143 V N 4.821 124.718 119.914 -0.029 0.000 2.680 143 V HA 0.703 4.825 4.120 0.002 0.000 0.309 143 V C -0.819 175.282 176.094 0.010 0.000 1.052 143 V CA -0.027 62.262 62.300 -0.019 0.000 0.908 143 V CB 2.138 33.940 31.823 -0.035 0.000 1.001 143 V HN 0.756 nan 8.190 nan 0.000 0.431 144 S N 6.584 122.297 115.700 0.022 0.000 2.776 144 S HA 0.611 5.082 4.470 0.002 0.000 0.284 144 S C -1.084 173.513 174.600 -0.004 0.000 1.160 144 S CA -0.495 57.729 58.200 0.040 0.000 1.051 144 S CB 0.654 63.926 63.200 0.121 0.000 1.037 144 S HN 0.623 nan 8.310 nan 0.000 0.485 145 I N 4.098 124.661 120.570 -0.012 0.000 2.359 145 I HA 0.371 4.542 4.170 0.002 0.000 0.284 145 I C 0.330 176.434 176.117 -0.021 0.000 1.018 145 I CA -0.258 61.028 61.300 -0.024 0.000 1.173 145 I CB 1.006 38.995 38.000 -0.019 0.000 1.326 145 I HN 0.782 nan 8.210 nan 0.000 0.462 146 E N 3.346 123.523 120.200 -0.037 0.000 2.476 146 E HA -0.292 4.059 4.350 0.002 0.000 0.251 146 E C 0.910 177.466 176.600 -0.072 0.000 1.130 146 E CA 0.529 56.901 56.400 -0.046 0.000 0.736 146 E CB -0.879 28.834 29.700 0.021 0.000 1.298 146 E HN 0.852 nan 8.360 nan 0.000 0.400 147 A N -0.289 122.466 122.820 -0.109 0.000 2.044 147 A HA 0.134 4.455 4.320 0.002 0.000 0.213 147 A C 1.496 178.752 177.584 -0.546 0.000 1.169 147 A CA 0.446 52.409 52.037 -0.123 0.000 0.724 147 A CB -0.178 18.808 19.000 -0.024 0.000 0.840 147 A HN 0.326 nan 8.150 nan 0.000 0.463 148 F N 2.315 121.709 119.950 -0.927 0.000 2.126 148 F HA -0.212 4.317 4.527 0.004 0.000 0.299 148 F C 2.408 177.643 175.800 -0.941 0.000 1.096 148 F CA 2.062 59.185 58.000 -1.461 0.000 1.255 148 F CB 0.158 38.675 39.000 -0.805 0.000 0.997 148 F HN 0.426 nan 8.300 nan 0.000 0.479 149 E N -0.976 118.949 120.200 -0.457 0.000 2.472 149 E HA -0.203 4.149 4.350 0.002 0.000 0.200 149 E C 1.365 177.645 176.600 -0.534 0.000 1.046 149 E CA 1.061 57.226 56.400 -0.392 0.000 0.871 149 E CB -1.110 28.406 29.700 -0.308 0.000 0.806 149 E HN 0.606 nan 8.360 nan 0.000 0.533 150 H N -0.439 118.398 119.070 -0.388 0.000 2.544 150 H HA 0.145 4.702 4.556 0.002 0.000 0.269 150 H C 1.613 176.981 175.328 0.067 0.000 0.970 150 H CA 0.398 56.353 56.048 -0.154 0.000 1.219 150 H CB -0.115 29.584 29.762 -0.105 0.000 1.421 150 H HN 0.269 nan 8.280 nan 0.000 0.555 151 F N 1.199 121.112 119.950 -0.062 0.000 2.163 151 F HA 0.109 4.638 4.527 0.003 0.000 0.297 151 F C 1.398 177.170 175.800 -0.046 0.000 1.094 151 F CA 0.306 58.287 58.000 -0.032 0.000 1.290 151 F CB 0.328 39.209 39.000 -0.197 0.000 1.017 151 F HN 0.189 nan 8.300 nan 0.000 0.483 152 G N 0.080 108.927 108.800 0.077 0.000 3.039 152 G HA2 -0.209 3.752 3.960 0.002 0.000 0.686 152 G HA3 -0.209 3.752 3.960 0.002 0.000 0.686 152 G C 0.018 174.664 174.900 -0.422 0.000 1.066 152 G CA -0.358 44.678 45.100 -0.107 0.000 0.774 152 G HN 0.520 nan 8.290 nan 0.000 0.591 153 H N 1.598 120.215 119.070 -0.755 0.000 2.394 153 H HA -0.211 4.346 4.556 0.002 0.000 0.297 153 H C 2.450 177.333 175.328 -0.743 0.000 1.113 153 H CA 2.024 57.377 56.048 -1.158 0.000 1.277 153 H CB 0.301 29.773 29.762 -0.482 0.000 1.370 153 H HN 0.804 nan 8.280 nan 0.000 0.506 154 E N 0.793 120.861 120.200 -0.220 0.000 2.333 154 E HA -0.123 4.228 4.350 0.002 0.000 0.198 154 E C 0.967 177.552 176.600 -0.025 0.000 1.007 154 E CA 1.227 57.580 56.400 -0.078 0.000 0.845 154 E CB -0.185 29.492 29.700 -0.038 0.000 0.766 154 E HN 0.552 nan 8.360 nan 0.000 0.507 155 N N -0.966 117.709 118.700 -0.042 0.000 2.236 155 N HA 0.059 4.800 4.740 0.002 0.000 0.196 155 N C 0.292 175.964 175.510 0.270 0.000 1.114 155 N CA -0.164 52.987 53.050 0.169 0.000 0.859 155 N CB 0.214 38.861 38.487 0.267 0.000 0.982 155 N HN 0.033 nan 8.380 nan 0.000 0.493 156 Y N 1.483 121.791 120.300 0.013 0.000 2.200 156 Y HA -0.115 4.437 4.550 0.003 0.000 0.290 156 Y C 1.918 177.952 175.900 0.223 0.000 1.137 156 Y CA 0.435 58.533 58.100 -0.002 0.000 1.163 156 Y CB -0.565 37.657 38.460 -0.396 0.000 0.988 156 Y HN 0.084 nan 8.280 nan 0.000 0.518 157 D N 0.188 120.810 120.400 0.369 0.000 2.092 157 D HA -0.161 4.480 4.640 0.002 0.000 0.193 157 D C 1.671 178.148 176.300 0.295 0.000 0.994 157 D CA 1.615 55.849 54.000 0.391 0.000 0.828 157 D CB -0.341 40.637 40.800 0.297 0.000 0.963 157 D HN 0.281 nan 8.370 nan 0.000 0.450 158 D N -0.362 120.195 120.400 0.261 0.000 2.144 158 D HA -0.137 4.504 4.640 0.002 0.000 0.199 158 D C 1.793 178.171 176.300 0.131 0.000 0.984 158 D CA 0.330 54.484 54.000 0.258 0.000 0.834 158 D CB -0.415 40.609 40.800 0.373 0.000 0.955 158 D HN 0.189 nan 8.370 nan 0.000 0.465 159 F N 0.396 120.171 119.950 -0.291 0.000 2.051 159 F HA -0.159 4.369 4.527 0.002 0.000 0.296 159 F C 1.986 177.452 175.800 -0.556 0.000 1.122 159 F CA 1.356 58.743 58.000 -1.022 0.000 1.201 159 F CB -0.563 37.650 39.000 -1.312 0.000 0.978 159 F HN -0.144 nan 8.300 nan 0.000 0.472 160 F N 0.832 120.683 119.950 -0.165 0.000 2.186 160 F HA -0.094 4.435 4.527 0.002 0.000 0.299 160 F C 2.514 178.338 175.800 0.040 0.000 1.090 160 F CA 1.651 59.590 58.000 -0.101 0.000 1.307 160 F CB -0.757 38.327 39.000 0.140 0.000 1.019 160 F HN -0.054 nan 8.300 nan 0.000 0.489 161 K N 0.653 121.156 120.400 0.171 0.000 2.063 161 K HA -0.256 4.066 4.320 0.002 0.000 0.208 161 K C 2.359 179.011 176.600 0.087 0.000 1.048 161 K CA 1.492 57.847 56.287 0.114 0.000 0.928 161 K CB -0.091 32.468 32.500 0.098 0.000 0.713 161 K HN -0.032 nan 8.250 nan 0.000 0.442 162 R N 0.716 121.218 120.500 0.004 0.000 2.081 162 R HA -0.079 4.262 4.340 0.002 0.000 0.235 162 R C 2.033 178.317 176.300 -0.027 0.000 1.131 162 R CA 2.062 58.176 56.100 0.023 0.000 0.960 162 R CB -1.023 29.326 30.300 0.082 0.000 0.856 162 R HN 0.368 nan 8.270 nan 0.000 0.436 163 C N -0.415 118.776 119.300 -0.181 0.000 2.466 163 C HA 0.057 4.518 4.460 0.002 0.000 0.278 163 C C 2.394 177.470 174.990 0.142 0.000 1.288 163 C CA 0.472 59.411 59.018 -0.130 0.000 1.722 163 C CB -1.246 26.238 27.740 -0.425 0.000 2.017 163 C HN 0.556 nan 8.230 nan 0.000 0.488 164 F N 2.531 122.515 119.950 0.057 0.000 2.095 164 F HA -0.155 4.373 4.527 0.002 0.000 0.298 164 F C 2.192 177.927 175.800 -0.108 0.000 1.104 164 F CA 1.845 59.734 58.000 -0.185 0.000 1.232 164 F CB -0.380 38.353 39.000 -0.446 0.000 0.987 164 F HN 0.200 nan 8.300 nan 0.000 0.475 165 N N 0.710 119.497 118.700 0.145 0.000 2.331 165 N HA -0.101 4.640 4.740 0.002 0.000 0.180 165 N C 1.815 177.324 175.510 -0.002 0.000 1.019 165 N CA 1.618 54.715 53.050 0.077 0.000 0.881 165 N CB -0.477 38.071 38.487 0.100 0.000 0.972 165 N HN 0.596 nan 8.380 nan 0.000 0.435 166 I N -3.471 117.104 120.570 0.009 0.000 3.419 166 I HA 0.173 4.344 4.170 0.002 0.000 0.286 166 I C 0.563 176.677 176.117 -0.005 0.000 1.268 166 I CA 0.148 61.459 61.300 0.018 0.000 1.414 166 I CB 0.009 38.063 38.000 0.089 0.000 1.074 166 I HN -0.143 nan 8.210 nan 0.000 0.457 167 M N 2.341 121.907 119.600 -0.057 0.000 2.444 167 M HA 0.458 4.940 4.480 0.002 0.000 0.319 167 M C -2.164 174.057 176.300 -0.130 0.000 1.183 167 M CA -1.682 53.572 55.300 -0.078 0.000 1.032 167 M CB 1.173 33.727 32.600 -0.078 0.000 1.569 167 M HN -0.145 nan 8.290 nan 0.000 0.468 168 P HA 0.177 nan 4.420 nan 0.000 0.297 168 P C -0.139 177.074 177.300 -0.144 0.000 1.303 168 P CA -0.152 62.889 63.100 -0.098 0.000 0.753 168 P CB 0.197 31.863 31.700 -0.057 0.000 1.281 169 A N 0.247 122.998 122.820 -0.114 0.000 2.019 169 A HA -0.152 4.169 4.320 0.002 0.000 0.219 169 A C 1.311 178.834 177.584 -0.101 0.000 1.164 169 A CA 1.965 53.929 52.037 -0.122 0.000 0.644 169 A CB -1.321 17.636 19.000 -0.071 0.000 0.805 169 A HN 0.667 nan 8.150 nan 0.000 0.449 170 D N -0.588 119.770 120.400 -0.069 0.000 2.388 170 D HA 0.223 4.864 4.640 0.002 0.000 0.221 170 D C 0.729 177.012 176.300 -0.028 0.000 1.133 170 D CA 0.296 54.273 54.000 -0.038 0.000 0.831 170 D CB -0.789 39.996 40.800 -0.024 0.000 0.962 170 D HN 0.207 nan 8.370 nan 0.000 0.502 171 G N 0.354 109.125 108.800 -0.049 0.000 2.544 171 G HA2 0.404 4.365 3.960 0.002 0.000 0.242 171 G HA3 0.404 4.365 3.960 0.002 0.000 0.242 171 G C -0.167 174.768 174.900 0.058 0.000 1.247 171 G CA -0.575 44.517 45.100 -0.013 0.000 0.840 171 G HN 0.190 nan 8.290 nan 0.000 0.578 172 R N 0.179 120.714 120.500 0.059 0.000 2.740 172 R HA 0.605 4.946 4.340 0.002 0.000 0.273 172 R C -0.805 175.523 176.300 0.047 0.000 0.998 172 R CA -0.859 55.288 56.100 0.078 0.000 0.900 172 R CB 2.420 32.733 30.300 0.022 0.000 1.223 172 R HN 0.597 nan 8.270 nan 0.000 0.466 173 M N 1.085 120.710 119.600 0.041 0.000 2.433 173 M HA 0.413 4.895 4.480 0.002 0.000 0.290 173 M C -1.293 175.049 176.300 0.070 0.000 1.173 173 M CA -0.369 54.935 55.300 0.008 0.000 0.905 173 M CB 2.719 35.262 32.600 -0.095 0.000 1.692 173 M HN 0.777 nan 8.290 nan 0.000 0.462 174 T N 1.135 115.711 114.554 0.037 0.000 2.888 174 T HA 0.796 5.148 4.350 0.002 0.000 0.284 174 T C -0.908 173.834 174.700 0.070 0.000 1.017 174 T CA -0.739 61.391 62.100 0.049 0.000 1.022 174 T CB 1.613 70.461 68.868 -0.034 0.000 1.013 174 T HN 0.484 nan 8.240 nan 0.000 0.465 175 V N 2.672 122.645 119.914 0.099 0.000 2.525 175 V HA 0.454 4.576 4.120 0.002 0.000 0.299 175 V C -0.348 175.705 176.094 -0.068 0.000 1.034 175 V CA -0.836 61.467 62.300 0.005 0.000 0.863 175 V CB 1.510 33.304 31.823 -0.049 0.000 0.999 175 V HN 1.037 nan 8.190 nan 0.000 0.423 176 Q N 2.684 122.436 119.800 -0.080 0.000 2.271 176 Q HA 0.725 5.066 4.340 0.002 0.000 0.258 176 Q C -0.666 175.292 176.000 -0.070 0.000 0.936 176 Q CA -0.114 55.644 55.803 -0.076 0.000 0.909 176 Q CB 1.685 30.383 28.738 -0.066 0.000 1.253 176 Q HN 0.822 nan 8.270 nan 0.000 0.440 177 S N 2.200 117.872 115.700 -0.045 0.000 2.533 177 S HA 0.417 4.888 4.470 0.002 0.000 0.271 177 S C -1.133 173.521 174.600 0.090 0.000 1.143 177 S CA -0.652 57.544 58.200 -0.006 0.000 0.891 177 S CB 1.690 64.839 63.200 -0.086 0.000 1.105 177 S HN 0.651 nan 8.310 nan 0.000 0.468 178 S N 1.837 117.642 115.700 0.175 0.000 2.573 178 S HA 0.514 4.985 4.470 0.002 0.000 0.277 178 S C -0.418 174.230 174.600 0.080 0.000 1.346 178 S CA -0.387 57.949 58.200 0.227 0.000 1.034 178 S CB 0.999 64.379 63.200 0.299 0.000 0.879 178 S HN 0.693 nan 8.310 nan 0.000 0.528 179 V N 1.631 121.543 119.914 -0.002 0.000 2.971 179 V HA 0.638 4.759 4.120 0.002 0.000 0.309 179 V C -0.104 175.837 176.094 -0.254 0.000 1.130 179 V CA -0.522 61.713 62.300 -0.108 0.000 0.964 179 V CB 2.538 34.278 31.823 -0.138 0.000 1.029 179 V HN 1.071 nan 8.190 nan 0.000 0.427 180 S N 3.654 119.212 115.700 -0.237 0.000 2.801 180 S HA 0.803 5.274 4.470 0.002 0.000 0.312 180 S C -1.166 173.189 174.600 -0.410 0.000 1.112 180 S CA -0.632 57.399 58.200 -0.282 0.000 0.943 180 S CB 1.606 64.758 63.200 -0.081 0.000 1.269 180 S HN 0.459 nan 8.310 nan 0.000 0.558 181 Y N -0.474 119.827 120.300 0.002 0.000 2.528 181 Y HA 0.445 4.996 4.550 0.001 0.000 0.335 181 Y C 0.834 176.755 175.900 0.035 0.000 1.093 181 Y CA -0.914 57.205 58.100 0.032 0.000 1.134 181 Y CB 0.746 39.221 38.460 0.024 0.000 1.253 181 Y HN 0.738 nan 8.280 nan 0.000 0.478 182 H N 3.389 122.554 119.070 0.159 0.000 2.897 182 H HA 0.019 4.576 4.556 0.002 0.000 0.347 182 H C -1.837 173.501 175.328 0.016 0.000 1.068 182 H CA -1.232 54.838 56.048 0.036 0.000 1.426 182 H CB 1.550 31.307 29.762 -0.008 0.000 1.410 182 H HN 0.404 nan 8.280 nan 0.000 0.597 183 P HA -0.215 nan 4.420 nan 0.000 0.217 183 P C 0.914 178.320 177.300 0.177 0.000 1.148 183 P CA 1.355 64.377 63.100 -0.131 0.000 0.834 183 P CB -0.031 31.494 31.700 -0.291 0.000 0.783 184 Y N 0.394 120.927 120.300 0.388 0.000 2.097 184 Y HA -0.171 4.380 4.550 0.001 0.000 0.282 184 Y C 2.296 178.256 175.900 0.101 0.000 1.152 184 Y CA 0.509 58.739 58.100 0.216 0.000 1.136 184 Y CB -1.712 36.843 38.460 0.158 0.000 0.975 184 Y HN 0.157 nan 8.280 nan 0.000 0.498 185 E N -0.497 119.873 120.200 0.282 0.000 2.118 185 E HA -0.208 4.143 4.350 0.002 0.000 0.195 185 E C 2.136 178.751 176.600 0.024 0.000 0.992 185 E CA 1.391 57.861 56.400 0.117 0.000 0.804 185 E CB -0.329 29.442 29.700 0.117 0.000 0.741 185 E HN 0.487 nan 8.360 nan 0.000 0.458 186 M N 0.253 119.884 119.600 0.052 0.000 2.254 186 M HA -0.048 4.433 4.480 0.002 0.000 0.265 186 M C 2.494 178.766 176.300 -0.047 0.000 1.066 186 M CA 0.908 56.201 55.300 -0.011 0.000 1.123 186 M CB -0.206 32.395 32.600 0.001 0.000 1.388 186 M HN 0.099 nan 8.290 nan 0.000 0.425 187 A N 0.720 123.526 122.820 -0.023 0.000 1.972 187 A HA -0.030 4.292 4.320 0.002 0.000 0.219 187 A C 2.382 179.940 177.584 -0.044 0.000 1.169 187 A CA 1.752 53.756 52.037 -0.055 0.000 0.635 187 A CB -0.760 18.233 19.000 -0.012 0.000 0.810 187 A HN 0.486 nan 8.150 nan 0.000 0.446 188 A N -0.043 122.760 122.820 -0.028 0.000 1.978 188 A HA -0.177 4.144 4.320 0.002 0.000 0.220 188 A C 2.098 179.654 177.584 -0.048 0.000 1.170 188 A CA 1.647 53.662 52.037 -0.037 0.000 0.636 188 A CB -0.380 18.596 19.000 -0.040 0.000 0.810 188 A HN 0.546 nan 8.150 nan 0.000 0.448 189 R N -0.990 119.475 120.500 -0.058 0.000 2.313 189 R HA 0.340 4.681 4.340 0.002 0.000 0.199 189 R C 0.636 176.913 176.300 -0.039 0.000 0.958 189 R CA 0.546 56.613 56.100 -0.055 0.000 1.047 189 R CB -0.105 30.154 30.300 -0.068 0.000 0.955 189 R HN 0.677 nan 8.270 nan 0.000 0.481 190 G N 0.801 109.575 108.800 -0.044 0.000 2.911 190 G HA2 -0.189 3.773 3.960 0.002 0.000 0.686 190 G HA3 -0.189 3.773 3.960 0.002 0.000 0.686 190 G C -0.157 174.703 174.900 -0.066 0.000 1.136 190 G CA -0.672 44.408 45.100 -0.035 0.000 0.764 190 G HN 0.132 nan 8.290 nan 0.000 0.626 191 K N 0.994 121.352 120.400 -0.070 0.000 2.057 191 K HA -0.093 4.228 4.320 0.002 0.000 0.207 191 K C 2.535 179.104 176.600 -0.051 0.000 1.049 191 K CA 1.573 57.760 56.287 -0.166 0.000 0.931 191 K CB 0.015 32.501 32.500 -0.023 0.000 0.714 191 K HN 0.527 nan 8.250 nan 0.000 0.440 192 K N 1.102 121.551 120.400 0.082 0.000 2.032 192 K HA -0.188 4.133 4.320 0.002 0.000 0.209 192 K C 2.094 178.773 176.600 0.132 0.000 1.048 192 K CA 1.238 57.617 56.287 0.154 0.000 0.927 192 K CB -0.095 32.472 32.500 0.112 0.000 0.712 192 K HN 0.008 nan 8.250 nan 0.000 0.441 193 L N 0.678 121.944 121.223 0.071 0.000 2.109 193 L HA -0.053 4.289 4.340 0.002 0.000 0.207 193 L C 2.336 179.240 176.870 0.057 0.000 1.086 193 L CA 1.748 56.644 54.840 0.094 0.000 0.760 193 L CB -0.615 41.486 42.059 0.071 0.000 0.910 193 L HN 0.255 nan 8.230 nan 0.000 0.437 194 S N -1.074 114.593 115.700 -0.054 0.000 2.368 194 S HA -0.182 4.289 4.470 0.002 0.000 0.225 194 S C 1.979 176.507 174.600 -0.120 0.000 1.030 194 S CA 1.404 59.520 58.200 -0.141 0.000 0.999 194 S CB -0.448 62.584 63.200 -0.281 0.000 0.844 194 S HN 0.421 nan 8.310 nan 0.000 0.459 195 F N 1.917 121.894 119.950 0.045 0.000 2.206 195 F HA 0.166 4.695 4.527 0.003 0.000 0.298 195 F C 2.557 178.383 175.800 0.044 0.000 1.090 195 F CA 1.104 59.127 58.000 0.039 0.000 1.323 195 F CB -0.845 38.179 39.000 0.039 0.000 1.028 195 F HN 0.330 nan 8.300 nan 0.000 0.492 196 E N 0.118 120.464 120.200 0.243 0.000 2.051 196 E HA -0.192 4.159 4.350 0.002 0.000 0.192 196 E C 1.966 178.627 176.600 0.101 0.000 0.991 196 E CA 1.949 58.468 56.400 0.200 0.000 0.799 196 E CB -0.112 29.730 29.700 0.237 0.000 0.748 196 E HN 0.310 nan 8.360 nan 0.000 0.449 197 T N 0.794 115.346 114.554 -0.003 0.000 2.746 197 T HA -0.125 4.227 4.350 0.002 0.000 0.267 197 T C 1.885 176.528 174.700 -0.094 0.000 1.039 197 T CA 1.347 63.289 62.100 -0.264 0.000 1.142 197 T CB -0.342 68.420 68.868 -0.176 0.000 0.866 197 T HN 0.342 nan 8.240 nan 0.000 0.444 198 A N 1.906 124.728 122.820 0.004 0.000 1.883 198 A HA -0.188 4.133 4.320 0.002 0.000 0.217 198 A C 2.382 179.999 177.584 0.054 0.000 1.186 198 A CA 1.734 53.792 52.037 0.035 0.000 0.624 198 A CB -0.569 18.480 19.000 0.082 0.000 0.822 198 A HN 0.428 nan 8.150 nan 0.000 0.444 199 R N -2.150 118.405 120.500 0.092 0.000 2.081 199 R HA -0.112 4.229 4.340 0.002 0.000 0.235 199 R C 2.019 178.391 176.300 0.121 0.000 1.131 199 R CA 1.581 57.739 56.100 0.097 0.000 0.960 199 R CB -0.495 29.872 30.300 0.112 0.000 0.856 199 R HN 0.598 nan 8.270 nan 0.000 0.436 200 F N 1.404 121.341 119.950 -0.021 0.000 2.134 200 F HA -0.143 4.386 4.527 0.003 0.000 0.299 200 F C 1.940 177.798 175.800 0.095 0.000 1.097 200 F CA 1.336 59.357 58.000 0.036 0.000 1.264 200 F CB -0.121 38.773 39.000 -0.176 0.000 1.001 200 F HN -0.104 nan 8.300 nan 0.000 0.479 201 I N 0.146 120.721 120.570 0.008 0.000 2.226 201 I HA -0.318 3.853 4.170 0.002 0.000 0.245 201 I C 2.450 178.500 176.117 -0.113 0.000 1.100 201 I CA 1.570 62.833 61.300 -0.062 0.000 1.374 201 I CB -0.528 37.465 38.000 -0.013 0.000 1.057 201 I HN 0.097 nan 8.210 nan 0.000 0.413 202 K N 0.900 121.263 120.400 -0.062 0.000 2.063 202 K HA -0.258 4.063 4.320 0.002 0.000 0.208 202 K C 2.137 178.671 176.600 -0.110 0.000 1.048 202 K CA 1.725 57.971 56.287 -0.068 0.000 0.928 202 K CB -0.308 32.180 32.500 -0.019 0.000 0.713 202 K HN 0.202 nan 8.250 nan 0.000 0.442 203 F N 1.411 121.214 119.950 -0.245 0.000 2.069 203 F HA -0.208 4.320 4.527 0.001 0.000 0.298 203 F C 1.623 177.192 175.800 -0.385 0.000 1.113 203 F CA 1.597 59.410 58.000 -0.311 0.000 1.214 203 F CB -0.428 38.364 39.000 -0.347 0.000 0.978 203 F HN -0.015 nan 8.300 nan 0.000 0.474 204 I N -0.039 120.027 120.570 -0.840 0.000 2.091 204 I HA -0.323 3.848 4.170 0.002 0.000 0.239 204 I C 2.290 178.058 176.117 -0.582 0.000 1.061 204 I CA 1.663 62.474 61.300 -0.814 0.000 1.317 204 I CB -0.827 36.984 38.000 -0.314 0.000 1.031 204 I HN 0.009 nan 8.210 nan 0.000 0.401 205 V N 0.376 120.094 119.914 -0.327 0.000 3.241 205 V HA -0.178 3.943 4.120 0.002 0.000 0.269 205 V C 1.982 177.944 176.094 -0.220 0.000 1.151 205 V CA 1.885 64.070 62.300 -0.192 0.000 1.158 205 V CB -0.569 31.175 31.823 -0.131 0.000 0.764 205 V HN 0.514 nan 8.190 nan 0.000 0.508 206 T N -1.330 113.019 114.554 -0.341 0.000 3.071 206 T HA 0.075 4.427 4.350 0.002 0.000 0.239 206 T C 1.569 175.920 174.700 -0.581 0.000 0.997 206 T CA 0.412 62.318 62.100 -0.324 0.000 1.134 206 T CB 0.382 69.107 68.868 -0.238 0.000 0.928 206 T HN 0.474 nan 8.240 nan 0.000 0.453 207 E N -0.013 119.683 120.200 -0.839 0.000 2.372 207 E HA 0.220 4.572 4.350 0.002 0.000 0.201 207 E C 1.550 177.624 176.600 -0.877 0.000 0.938 207 E CA 0.075 55.743 56.400 -1.220 0.000 0.944 207 E CB 0.490 29.633 29.700 -0.927 0.000 0.937 207 E HN 0.245 nan 8.360 nan 0.000 0.495 208 I N -0.156 119.845 120.570 -0.949 0.000 2.685 208 I HA 0.033 4.204 4.170 0.002 0.000 0.251 208 I C 0.557 176.171 176.117 -0.839 0.000 1.102 208 I CA 1.105 61.765 61.300 -1.067 0.000 1.442 208 I CB -0.083 36.919 38.000 -1.664 0.000 1.194 208 I HN -0.048 nan 8.210 nan 0.000 0.448 209 F N 2.264 122.042 119.950 -0.287 0.000 2.550 209 F HA 0.385 4.913 4.527 0.001 0.000 0.348 209 F C -2.374 173.350 175.800 -0.126 0.000 1.219 209 F CA -2.090 55.837 58.000 -0.122 0.000 1.203 209 F CB 0.597 39.472 39.000 -0.207 0.000 1.436 209 F HN -0.184 nan 8.300 nan 0.000 0.541 210 P HA 0.075 nan 4.420 nan 0.000 0.264 210 P C 0.986 178.319 177.300 0.055 0.000 1.183 210 P CA 1.190 64.301 63.100 0.018 0.000 0.763 210 P CB 0.844 32.598 31.700 0.090 0.000 0.807 211 G N 1.707 110.512 108.800 0.009 0.000 2.220 211 G HA2 -0.221 3.741 3.960 0.002 0.000 0.269 211 G HA3 -0.221 3.741 3.960 0.002 0.000 0.269 211 G C 0.736 175.630 174.900 -0.011 0.000 0.977 211 G CA 0.085 45.189 45.100 0.006 0.000 0.634 211 G HN 0.898 nan 8.290 nan 0.000 0.539 212 G N -0.894 107.897 108.800 -0.015 0.000 2.716 212 G HA2 0.488 4.449 3.960 0.002 0.000 0.251 212 G HA3 0.488 4.449 3.960 0.002 0.000 0.251 212 G C 0.076 174.911 174.900 -0.108 0.000 1.224 212 G CA 0.139 45.189 45.100 -0.082 0.000 0.891 212 G HN 0.554 nan 8.290 nan 0.000 0.561 213 R N -0.494 119.934 120.500 -0.120 0.000 2.522 213 R HA 0.143 4.485 4.340 0.002 0.000 0.273 213 R C -0.943 175.362 176.300 0.009 0.000 1.133 213 R CA -0.675 55.359 56.100 -0.110 0.000 0.969 213 R CB 1.417 31.561 30.300 -0.260 0.000 1.235 213 R HN 0.438 nan 8.270 nan 0.000 0.433 214 L N 5.858 127.104 121.223 0.037 0.000 2.410 214 L HA 0.272 4.613 4.340 0.002 0.000 0.273 214 L C -1.676 175.369 176.870 0.293 0.000 1.144 214 L CA -1.358 53.548 54.840 0.110 0.000 0.863 214 L CB 0.530 42.620 42.059 0.050 0.000 1.140 214 L HN 0.306 nan 8.230 nan 0.000 0.463 215 P HA 0.169 nan 4.420 nan 0.000 0.278 215 P C -0.768 176.619 177.300 0.146 0.000 1.266 215 P CA -0.554 62.756 63.100 0.350 0.000 0.807 215 P CB 1.296 33.252 31.700 0.425 0.000 1.094 216 S N -1.266 114.494 115.700 0.100 0.000 2.687 216 S HA 0.247 4.718 4.470 0.002 0.000 0.283 216 S C 1.310 175.908 174.600 -0.003 0.000 1.170 216 S CA -0.284 57.918 58.200 0.003 0.000 1.008 216 S CB 0.041 63.268 63.200 0.044 0.000 1.026 216 S HN 0.418 nan 8.310 nan 0.000 0.541 217 T N 0.974 115.493 114.554 -0.059 0.000 2.720 217 T HA -0.158 4.194 4.350 0.002 0.000 0.268 217 T C 1.612 176.301 174.700 -0.018 0.000 1.037 217 T CA 1.969 64.040 62.100 -0.049 0.000 1.144 217 T CB -0.589 68.252 68.868 -0.046 0.000 0.864 217 T HN 0.848 nan 8.240 nan 0.000 0.444 218 E N 0.506 120.717 120.200 0.018 0.000 2.085 218 E HA -0.142 4.209 4.350 0.002 0.000 0.194 218 E C 2.186 178.806 176.600 0.032 0.000 0.994 218 E CA 1.068 57.481 56.400 0.022 0.000 0.801 218 E CB -0.181 29.547 29.700 0.046 0.000 0.743 218 E HN 0.499 nan 8.360 nan 0.000 0.453 219 M N -0.210 119.443 119.600 0.089 0.000 2.117 219 M HA -0.198 4.284 4.480 0.002 0.000 0.262 219 M C 2.419 178.841 176.300 0.204 0.000 1.065 219 M CA 1.566 56.994 55.300 0.214 0.000 1.114 219 M CB -0.215 32.558 32.600 0.289 0.000 1.361 219 M HN 0.226 nan 8.290 nan 0.000 0.408 220 M N -0.660 118.966 119.600 0.043 0.000 2.117 220 M HA -0.184 4.297 4.480 0.002 0.000 0.262 220 M C 2.141 178.383 176.300 -0.098 0.000 1.065 220 M CA 1.279 56.526 55.300 -0.087 0.000 1.114 220 M CB -0.516 31.970 32.600 -0.191 0.000 1.361 220 M HN 0.131 nan 8.290 nan 0.000 0.408 221 V N 0.289 120.155 119.914 -0.081 0.000 2.283 221 V HA -0.220 3.901 4.120 0.002 0.000 0.243 221 V C 2.054 178.087 176.094 -0.101 0.000 1.039 221 V CA 1.893 64.129 62.300 -0.105 0.000 1.016 221 V CB -0.697 31.069 31.823 -0.095 0.000 0.650 221 V HN 0.460 nan 8.190 nan 0.000 0.449 222 E N -1.029 119.113 120.200 -0.096 0.000 2.106 222 E HA -0.180 4.171 4.350 0.002 0.000 0.192 222 E C 2.233 178.712 176.600 -0.201 0.000 0.984 222 E CA 1.078 57.397 56.400 -0.135 0.000 0.806 222 E CB -0.173 29.440 29.700 -0.145 0.000 0.750 222 E HN 0.668 nan 8.360 nan 0.000 0.458 223 H N -0.166 118.817 119.070 -0.145 0.000 2.353 223 H HA -0.062 4.495 4.556 0.002 0.000 0.300 223 H C 2.317 177.396 175.328 -0.415 0.000 1.090 223 H CA 1.454 57.393 56.048 -0.181 0.000 1.327 223 H CB -0.405 29.336 29.762 -0.034 0.000 1.383 223 H HN 0.266 nan 8.280 nan 0.000 0.508 224 G N 0.812 109.215 108.800 -0.663 0.000 2.446 224 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 224 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 224 G C 1.636 176.627 174.900 0.153 0.000 1.168 224 G CA 0.815 45.706 45.100 -0.349 0.000 0.771 224 G HN 0.426 nan 8.290 nan 0.000 0.551 225 E N -0.043 120.183 120.200 0.042 0.000 2.110 225 E HA -0.105 4.246 4.350 0.002 0.000 0.193 225 E C 2.359 178.952 176.600 -0.012 0.000 0.988 225 E CA 0.919 57.346 56.400 0.044 0.000 0.804 225 E CB -0.088 29.606 29.700 -0.010 0.000 0.745 225 E HN 0.476 nan 8.360 nan 0.000 0.458 226 K N 0.674 121.049 120.400 -0.041 0.000 2.209 226 K HA -0.084 4.237 4.320 0.002 0.000 0.204 226 K C 1.820 178.369 176.600 -0.085 0.000 1.048 226 K CA 1.046 57.300 56.287 -0.055 0.000 0.940 226 K CB 0.016 32.488 32.500 -0.046 0.000 0.729 226 K HN 0.058 nan 8.250 nan 0.000 0.451 227 A N -0.030 122.755 122.820 -0.059 0.000 2.169 227 A HA 0.178 4.499 4.320 0.002 0.000 0.212 227 A C 1.429 178.577 177.584 -0.725 0.000 1.153 227 A CA 1.021 52.926 52.037 -0.220 0.000 0.756 227 A CB -0.096 18.942 19.000 0.064 0.000 0.813 227 A HN 0.557 nan 8.150 nan 0.000 0.471 228 G N -2.538 105.972 108.800 -0.482 0.000 2.227 228 G HA2 -0.129 3.832 3.960 0.002 0.000 0.168 228 G HA3 -0.129 3.832 3.960 0.002 0.000 0.168 228 G C -0.001 174.837 174.900 -0.103 0.000 1.006 228 G CA -0.301 44.472 45.100 -0.545 0.000 0.684 228 G HN 0.248 nan 8.290 nan 0.000 0.489 229 F N 2.089 122.113 119.950 0.123 0.000 2.418 229 F HA 0.528 5.057 4.527 0.003 0.000 0.341 229 F C 1.253 177.130 175.800 0.128 0.000 1.120 229 F CA 0.144 58.299 58.000 0.258 0.000 1.232 229 F CB 1.201 40.408 39.000 0.346 0.000 1.175 229 F HN -0.101 nan 8.300 nan 0.000 0.569 230 T N 2.816 117.568 114.554 0.330 0.000 2.832 230 T HA 0.409 4.761 4.350 0.002 0.000 0.296 230 T C -0.464 174.290 174.700 0.091 0.000 0.968 230 T CA -0.411 61.785 62.100 0.159 0.000 1.107 230 T CB 0.783 69.719 68.868 0.112 0.000 0.916 230 T HN 0.261 nan 8.240 nan 0.000 0.517 231 V N 6.889 126.799 119.914 -0.008 0.000 2.357 231 V HA 0.304 4.425 4.120 0.002 0.000 0.281 231 V C -1.945 174.072 176.094 -0.129 0.000 1.015 231 V CA -1.628 60.582 62.300 -0.150 0.000 0.827 231 V CB 0.943 32.630 31.823 -0.227 0.000 1.018 231 V HN 0.744 nan 8.190 nan 0.000 0.432 232 P HA 0.153 nan 4.420 nan 0.000 0.282 232 P C -0.049 177.183 177.300 -0.112 0.000 1.286 232 P CA -0.498 62.544 63.100 -0.095 0.000 0.777 232 P CB 0.582 32.232 31.700 -0.084 0.000 1.184 233 E N 0.619 120.773 120.200 -0.077 0.000 2.366 233 E HA 0.108 4.459 4.350 0.002 0.000 0.266 233 E C -1.945 174.605 176.600 -0.082 0.000 1.015 233 E CA -1.497 54.863 56.400 -0.068 0.000 0.906 233 E CB -0.281 29.396 29.700 -0.037 0.000 0.979 233 E HN 0.204 nan 8.360 nan 0.000 0.443 234 P HA 0.016 nan 4.420 nan 0.000 0.269 234 P C -1.026 176.241 177.300 -0.056 0.000 1.215 234 P CA -0.336 62.702 63.100 -0.103 0.000 0.780 234 P CB 0.432 32.071 31.700 -0.102 0.000 0.898 235 L N 1.873 123.062 121.223 -0.058 0.000 2.265 235 L HA 0.388 4.729 4.340 0.002 0.000 0.288 235 L C 0.146 177.025 176.870 0.015 0.000 1.058 235 L CA 0.000 54.828 54.840 -0.021 0.000 0.809 235 L CB 0.809 42.840 42.059 -0.047 0.000 1.179 235 L HN 0.219 nan 8.230 nan 0.000 0.429 236 S N 4.650 120.387 115.700 0.063 0.000 2.528 236 S HA 0.358 4.830 4.470 0.002 0.000 0.277 236 S C 0.709 175.412 174.600 0.171 0.000 1.297 236 S CA -0.417 57.853 58.200 0.116 0.000 1.052 236 S CB 0.282 63.561 63.200 0.131 0.000 0.917 236 S HN 0.773 nan 8.310 nan 0.000 0.492 237 L N 5.170 126.517 121.223 0.207 0.000 2.808 237 L HA 0.302 4.643 4.340 0.002 0.000 0.246 237 L C 2.314 179.387 176.870 0.338 0.000 1.153 237 L CA -0.171 54.834 54.840 0.275 0.000 0.956 237 L CB -0.202 41.940 42.059 0.138 0.000 1.270 237 L HN 0.734 nan 8.230 nan 0.000 0.528 238 R N 2.012 122.715 120.500 0.339 0.000 2.159 238 R HA -0.218 4.123 4.340 0.002 0.000 0.249 238 R C -0.690 175.747 176.300 0.229 0.000 1.136 238 R CA 2.464 58.798 56.100 0.390 0.000 0.951 238 R CB -1.162 29.358 30.300 0.366 0.000 0.876 238 R HN 0.202 nan 8.270 nan 0.000 0.440 239 P HA -0.117 nan 4.420 nan 0.000 0.221 239 P C 0.559 177.792 177.300 -0.111 0.000 1.150 239 P CA 1.408 64.480 63.100 -0.047 0.000 0.800 239 P CB -0.282 31.323 31.700 -0.158 0.000 0.787 240 H N -2.412 116.714 119.070 0.093 0.000 2.462 240 H HA -0.063 4.494 4.556 0.002 0.000 0.292 240 H C 1.733 177.090 175.328 0.049 0.000 1.049 240 H CA 1.006 57.131 56.048 0.128 0.000 1.334 240 H CB -0.470 29.401 29.762 0.183 0.000 1.404 240 H HN 0.129 nan 8.280 nan 0.000 0.544 241 Y N 1.186 121.453 120.300 -0.055 0.000 2.337 241 Y HA -0.050 4.500 4.550 0.001 0.000 0.293 241 Y C 2.442 178.093 175.900 -0.414 0.000 1.123 241 Y CA -0.021 57.872 58.100 -0.345 0.000 1.201 241 Y CB -0.420 37.594 38.460 -0.744 0.000 1.011 241 Y HN 0.025 nan 8.280 nan 0.000 0.545 242 I N -0.025 120.473 120.570 -0.119 0.000 2.091 242 I HA -0.437 3.735 4.170 0.002 0.000 0.239 242 I C 2.333 178.374 176.117 -0.127 0.000 1.061 242 I CA 1.875 63.107 61.300 -0.114 0.000 1.317 242 I CB -0.389 37.576 38.000 -0.058 0.000 1.031 242 I HN 0.062 nan 8.210 nan 0.000 0.401 243 K N -0.007 120.293 120.400 -0.167 0.000 2.103 243 K HA -0.159 4.162 4.320 0.002 0.000 0.207 243 K C 2.102 178.571 176.600 -0.218 0.000 1.048 243 K CA 1.984 58.089 56.287 -0.303 0.000 0.930 243 K CB -0.357 31.752 32.500 -0.651 0.000 0.716 243 K HN 0.383 nan 8.250 nan 0.000 0.444 244 T N 1.799 116.299 114.554 -0.091 0.000 2.737 244 T HA -0.080 4.272 4.350 0.002 0.000 0.265 244 T C 1.865 176.315 174.700 -0.417 0.000 1.038 244 T CA 1.024 62.972 62.100 -0.254 0.000 1.144 244 T CB -0.142 68.468 68.868 -0.430 0.000 0.866 244 T HN 0.094 nan 8.240 nan 0.000 0.434 245 L N 0.529 121.629 121.223 -0.204 0.000 2.201 245 L HA 0.008 4.349 4.340 0.002 0.000 0.212 245 L C 2.786 179.680 176.870 0.041 0.000 1.105 245 L CA 0.699 55.519 54.840 -0.033 0.000 0.775 245 L CB -0.347 41.668 42.059 -0.073 0.000 0.913 245 L HN 0.036 nan 8.230 nan 0.000 0.440 246 R N 1.144 121.629 120.500 -0.026 0.000 2.070 246 R HA -0.126 4.216 4.340 0.002 0.000 0.233 246 R C 2.018 178.351 176.300 0.055 0.000 1.137 246 R CA 1.857 57.955 56.100 -0.005 0.000 0.945 246 R CB -0.739 29.522 30.300 -0.065 0.000 0.845 246 R HN 0.293 nan 8.270 nan 0.000 0.430 247 I N -0.950 119.650 120.570 0.051 0.000 2.202 247 I HA -0.250 3.921 4.170 0.002 0.000 0.242 247 I C 1.969 178.284 176.117 0.330 0.000 1.091 247 I CA 0.876 62.261 61.300 0.143 0.000 1.368 247 I CB -0.466 37.611 38.000 0.127 0.000 1.058 247 I HN 0.151 nan 8.210 nan 0.000 0.410 248 W N 1.483 122.914 121.300 0.218 0.000 2.317 248 W HA -0.122 4.542 4.660 0.006 0.000 0.318 248 W C 2.667 179.252 176.519 0.110 0.000 1.227 248 W CA 1.397 58.909 57.345 0.278 0.000 1.269 248 W CB -1.750 27.925 29.460 0.358 0.000 1.155 248 W HN 0.159 nan 8.180 nan 0.000 0.484 249 G N 0.165 109.134 108.800 0.282 0.000 2.459 249 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 249 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 249 G C 1.229 176.202 174.900 0.122 0.000 1.183 249 G CA 1.566 46.743 45.100 0.129 0.000 0.776 249 G HN 0.149 nan 8.290 nan 0.000 0.552 250 D N 0.105 120.584 120.400 0.131 0.000 2.123 250 D HA -0.070 4.572 4.640 0.002 0.000 0.196 250 D C 2.759 179.140 176.300 0.135 0.000 0.992 250 D CA 1.528 55.596 54.000 0.113 0.000 0.833 250 D CB -0.661 40.193 40.800 0.090 0.000 0.954 250 D HN 0.256 nan 8.370 nan 0.000 0.455 251 T N 1.110 115.772 114.554 0.180 0.000 2.708 251 T HA -0.128 4.223 4.350 0.002 0.000 0.266 251 T C 1.926 176.720 174.700 0.157 0.000 1.037 251 T CA 0.510 62.716 62.100 0.177 0.000 1.146 251 T CB -0.406 68.602 68.868 0.234 0.000 0.865 251 T HN 0.024 nan 8.240 nan 0.000 0.435 252 L N 1.315 122.638 121.223 0.166 0.000 2.012 252 L HA -0.144 4.197 4.340 0.002 0.000 0.210 252 L C 2.607 179.617 176.870 0.234 0.000 1.073 252 L CA 1.978 56.893 54.840 0.125 0.000 0.748 252 L CB -0.904 41.147 42.059 -0.014 0.000 0.891 252 L HN 0.266 nan 8.230 nan 0.000 0.431 253 Q N -0.515 119.408 119.800 0.205 0.000 2.014 253 Q HA -0.259 4.082 4.340 0.002 0.000 0.207 253 Q C 2.310 178.419 176.000 0.181 0.000 0.993 253 Q CA 3.011 58.964 55.803 0.250 0.000 0.850 253 Q CB -0.441 28.393 28.738 0.160 0.000 0.916 253 Q HN 0.709 nan 8.270 nan 0.000 0.417 254 S N -0.270 115.504 115.700 0.125 0.000 2.440 254 S HA -0.107 4.364 4.470 0.002 0.000 0.238 254 S C 1.035 175.676 174.600 0.069 0.000 1.010 254 S CA 1.236 59.486 58.200 0.084 0.000 0.972 254 S CB -0.258 62.985 63.200 0.072 0.000 0.774 254 S HN 0.443 nan 8.310 nan 0.000 0.501 255 N N 1.111 119.864 118.700 0.089 0.000 2.279 255 N HA 0.205 4.946 4.740 0.002 0.000 0.226 255 N C 0.981 176.525 175.510 0.056 0.000 1.126 255 N CA -0.028 53.054 53.050 0.055 0.000 0.846 255 N CB 0.320 38.825 38.487 0.029 0.000 1.050 255 N HN 0.575 nan 8.380 nan 0.000 0.502 256 K N 1.279 121.707 120.400 0.046 0.000 2.032 256 K HA -0.214 4.107 4.320 0.002 0.000 0.218 256 K C 0.787 177.245 176.600 -0.237 0.000 1.054 256 K CA 1.789 57.955 56.287 -0.202 0.000 0.941 256 K CB 0.189 32.506 32.500 -0.305 0.000 0.720 256 K HN 0.038 nan 8.250 nan 0.000 0.449 257 D N -0.275 120.047 120.400 -0.130 0.000 2.097 257 D HA -0.138 4.504 4.640 0.002 0.000 0.197 257 D C 2.255 178.529 176.300 -0.043 0.000 0.984 257 D CA 1.940 55.883 54.000 -0.094 0.000 0.826 257 D CB -0.268 40.494 40.800 -0.063 0.000 0.973 257 D HN 0.395 nan 8.370 nan 0.000 0.460 258 K N 1.438 121.826 120.400 -0.020 0.000 2.074 258 K HA -0.108 4.213 4.320 0.002 0.000 0.209 258 K C 2.241 178.861 176.600 0.033 0.000 1.048 258 K CA 1.920 58.207 56.287 -0.001 0.000 0.926 258 K CB -1.240 31.255 32.500 -0.008 0.000 0.713 258 K HN 0.226 nan 8.250 nan 0.000 0.444 259 A N 0.821 123.677 122.820 0.060 0.000 1.892 259 A HA -0.095 4.226 4.320 0.002 0.000 0.218 259 A C 2.495 180.227 177.584 0.246 0.000 1.188 259 A CA 1.845 54.007 52.037 0.209 0.000 0.631 259 A CB -0.413 18.798 19.000 0.352 0.000 0.822 259 A HN 0.548 nan 8.150 nan 0.000 0.447 260 I N -0.824 119.806 120.570 0.100 0.000 2.252 260 I HA -0.247 3.925 4.170 0.002 0.000 0.245 260 I C 2.577 178.718 176.117 0.040 0.000 1.102 260 I CA 1.717 63.048 61.300 0.053 0.000 1.385 260 I CB -0.310 37.660 38.000 -0.051 0.000 1.064 260 I HN 0.583 nan 8.210 nan 0.000 0.414 261 E N 0.887 121.102 120.200 0.026 0.000 2.085 261 E HA -0.208 4.143 4.350 0.002 0.000 0.194 261 E C 2.137 178.754 176.600 0.028 0.000 0.994 261 E CA 1.687 58.097 56.400 0.018 0.000 0.801 261 E CB 0.150 29.855 29.700 0.008 0.000 0.743 261 E HN 0.313 nan 8.360 nan 0.000 0.453 262 V N 0.394 120.341 119.914 0.055 0.000 2.719 262 V HA -0.105 4.016 4.120 0.002 0.000 0.252 262 V C 1.864 177.982 176.094 0.039 0.000 1.065 262 V CA 1.674 64.008 62.300 0.057 0.000 1.086 262 V CB -0.210 31.667 31.823 0.091 0.000 0.700 262 V HN 0.535 nan 8.190 nan 0.000 0.467 263 T N -2.788 111.791 114.554 0.042 0.000 2.206 263 T HA 0.444 4.795 4.350 0.002 0.000 0.168 263 T C 0.254 174.937 174.700 -0.027 0.000 0.753 263 T CA 0.394 62.467 62.100 -0.045 0.000 1.041 263 T CB 1.150 69.891 68.868 -0.213 0.000 2.919 263 T HN 0.362 nan 8.240 nan 0.000 0.392 264 S N -0.476 115.212 115.700 -0.020 0.000 2.638 264 S HA 0.486 4.957 4.470 0.002 0.000 0.274 264 S C 0.547 175.188 174.600 0.069 0.000 1.157 264 S CA -0.759 57.449 58.200 0.013 0.000 0.826 264 S CB 2.123 65.322 63.200 -0.002 0.000 1.139 264 S HN 0.698 nan 8.310 nan 0.000 0.474 265 E N 0.807 121.049 120.200 0.070 0.000 2.150 265 E HA -0.186 4.165 4.350 0.002 0.000 0.193 265 E C 1.656 178.359 176.600 0.170 0.000 0.985 265 E CA 1.244 57.714 56.400 0.116 0.000 0.814 265 E CB -0.020 29.719 29.700 0.066 0.000 0.752 265 E HN 0.734 nan 8.360 nan 0.000 0.466 266 E N 0.129 120.395 120.200 0.111 0.000 2.013 266 E HA -0.222 4.129 4.350 0.002 0.000 0.202 266 E C 2.082 178.758 176.600 0.127 0.000 1.018 266 E CA 2.037 58.504 56.400 0.111 0.000 0.834 266 E CB -0.123 29.624 29.700 0.079 0.000 0.770 266 E HN 0.140 nan 8.360 nan 0.000 0.459 267 V N 0.585 120.533 119.914 0.058 0.000 2.277 267 V HA -0.319 3.803 4.120 0.002 0.000 0.253 267 V C 2.295 178.449 176.094 0.099 0.000 1.067 267 V CA 2.401 64.687 62.300 -0.025 0.000 1.047 267 V CB -0.954 30.683 31.823 -0.311 0.000 0.649 267 V HN 0.458 nan 8.190 nan 0.000 0.447 268 Y N 1.651 122.006 120.300 0.091 0.000 2.097 268 Y HA -0.251 4.300 4.550 0.002 0.000 0.282 268 Y C 2.567 178.621 175.900 0.257 0.000 1.152 268 Y CA 2.241 60.511 58.100 0.282 0.000 1.136 268 Y CB -0.322 38.276 38.460 0.230 0.000 0.975 268 Y HN 0.277 nan 8.280 nan 0.000 0.498 269 N N 0.472 119.328 118.700 0.259 0.000 2.244 269 N HA -0.165 4.577 4.740 0.002 0.000 0.183 269 N C 1.976 177.531 175.510 0.075 0.000 1.016 269 N CA 1.300 54.426 53.050 0.127 0.000 0.866 269 N CB -0.500 38.095 38.487 0.180 0.000 0.980 269 N HN 0.452 nan 8.380 nan 0.000 0.430 270 R N -0.084 120.495 120.500 0.131 0.000 2.091 270 R HA -0.156 4.185 4.340 0.002 0.000 0.238 270 R C 1.570 177.904 176.300 0.058 0.000 1.136 270 R CA 1.457 57.638 56.100 0.135 0.000 0.959 270 R CB -0.249 30.131 30.300 0.133 0.000 0.856 270 R HN 0.241 nan 8.270 nan 0.000 0.437 271 Y N -0.547 119.805 120.300 0.087 0.000 2.314 271 Y HA -0.044 4.507 4.550 0.002 0.000 0.294 271 Y C 2.362 178.279 175.900 0.029 0.000 1.119 271 Y CA 0.770 58.932 58.100 0.103 0.000 1.179 271 Y CB 0.067 38.618 38.460 0.151 0.000 1.025 271 Y HN 0.015 nan 8.280 nan 0.000 0.541 272 M N 0.362 119.939 119.600 -0.038 0.000 2.149 272 M HA -0.239 4.242 4.480 0.002 0.000 0.261 272 M C 2.147 178.466 176.300 0.032 0.000 1.064 272 M CA 1.621 56.865 55.300 -0.093 0.000 1.102 272 M CB -0.937 31.515 32.600 -0.248 0.000 1.369 272 M HN 0.230 nan 8.290 nan 0.000 0.408 273 K N -0.634 119.811 120.400 0.073 0.000 2.103 273 K HA -0.193 4.128 4.320 0.002 0.000 0.204 273 K C 2.146 178.951 176.600 0.342 0.000 1.052 273 K CA 0.980 57.333 56.287 0.110 0.000 0.945 273 K CB -0.335 32.142 32.500 -0.040 0.000 0.722 273 K HN 0.268 nan 8.250 nan 0.000 0.443 274 Y N 1.599 122.074 120.300 0.292 0.000 2.070 274 Y HA -0.281 4.271 4.550 0.003 0.000 0.280 274 Y C 1.853 177.962 175.900 0.349 0.000 1.148 274 Y CA 1.919 60.236 58.100 0.362 0.000 1.125 274 Y CB -0.160 38.285 38.460 -0.025 0.000 0.975 274 Y HN -0.009 nan 8.280 nan 0.000 0.492 275 L N -0.244 121.028 121.223 0.082 0.000 2.005 275 L HA -0.222 4.120 4.340 0.002 0.000 0.207 275 L C 2.677 179.554 176.870 0.012 0.000 1.072 275 L CA 1.125 55.964 54.840 -0.002 0.000 0.744 275 L CB -0.579 41.530 42.059 0.084 0.000 0.895 275 L HN 0.149 nan 8.230 nan 0.000 0.433 276 R N 0.398 120.921 120.500 0.039 0.000 2.081 276 R HA -0.073 4.268 4.340 0.002 0.000 0.235 276 R C 2.272 178.561 176.300 -0.018 0.000 1.131 276 R CA 1.384 57.489 56.100 0.008 0.000 0.960 276 R CB -1.497 28.798 30.300 -0.008 0.000 0.856 276 R HN 0.435 nan 8.270 nan 0.000 0.436 277 G N 0.746 109.560 108.800 0.023 0.000 2.459 277 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 277 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 277 G C 1.729 176.505 174.900 -0.208 0.000 1.183 277 G CA 1.118 46.103 45.100 -0.193 0.000 0.776 277 G HN 0.339 nan 8.290 nan 0.000 0.552 278 C N 0.194 119.558 119.300 0.106 0.000 2.398 278 C HA -0.046 4.415 4.460 0.002 0.000 0.276 278 C C 2.690 177.842 174.990 0.270 0.000 1.222 278 C CA 1.178 60.342 59.018 0.242 0.000 1.746 278 C CB -0.861 26.910 27.740 0.051 0.000 2.039 278 C HN 0.697 nan 8.230 nan 0.000 0.470 279 E N -0.033 120.212 120.200 0.074 0.000 2.058 279 E HA -0.297 4.055 4.350 0.002 0.000 0.194 279 E C 1.922 178.557 176.600 0.058 0.000 0.997 279 E CA 1.792 58.217 56.400 0.043 0.000 0.801 279 E CB -0.326 29.369 29.700 -0.009 0.000 0.746 279 E HN 0.837 nan 8.360 nan 0.000 0.450 280 H N -0.833 118.157 119.070 -0.134 0.000 2.290 280 H HA -0.189 4.370 4.556 0.004 0.000 0.298 280 H C 1.721 176.878 175.328 -0.284 0.000 1.087 280 H CA 2.483 58.364 56.048 -0.279 0.000 1.291 280 H CB -0.420 29.045 29.762 -0.495 0.000 1.369 280 H HN 0.254 nan 8.280 nan 0.000 0.492 281 Y N -1.283 118.962 120.300 -0.093 0.000 2.352 281 Y HA -0.108 4.443 4.550 0.002 0.000 0.292 281 Y C 2.103 177.931 175.900 -0.119 0.000 1.136 281 Y CA 0.722 58.727 58.100 -0.158 0.000 1.227 281 Y CB -0.261 38.098 38.460 -0.169 0.000 0.991 281 Y HN 0.201 nan 8.280 nan 0.000 0.545 282 F N -0.222 119.745 119.950 0.028 0.000 2.146 282 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 282 F C 2.403 178.190 175.800 -0.022 0.000 1.096 282 F CA 1.789 59.804 58.000 0.025 0.000 1.275 282 F CB -0.834 38.172 39.000 0.010 0.000 1.008 282 F HN -0.109 nan 8.300 nan 0.000 0.480 283 T N -1.143 113.464 114.554 0.089 0.000 2.720 283 T HA -0.231 4.120 4.350 0.002 0.000 0.268 283 T C 1.171 175.817 174.700 -0.091 0.000 1.037 283 T CA 1.783 63.864 62.100 -0.032 0.000 1.144 283 T CB -0.444 68.360 68.868 -0.107 0.000 0.864 283 T HN 0.115 nan 8.240 nan 0.000 0.444 284 D N 0.623 120.917 120.400 -0.176 0.000 2.352 284 D HA 0.061 4.702 4.640 0.002 0.000 0.232 284 D C 0.398 176.668 176.300 -0.049 0.000 1.055 284 D CA 0.081 53.987 54.000 -0.156 0.000 0.891 284 D CB -0.168 40.477 40.800 -0.259 0.000 0.897 284 D HN 0.409 nan 8.370 nan 0.000 0.529 285 E N -1.002 119.197 120.200 -0.001 0.000 2.440 285 E HA -0.260 4.092 4.350 0.002 0.000 0.246 285 E C 0.540 177.176 176.600 0.060 0.000 1.165 285 E CA 0.063 56.485 56.400 0.037 0.000 0.726 285 E CB -0.512 29.188 29.700 0.001 0.000 1.271 285 E HN 0.357 nan 8.360 nan 0.000 0.397 286 M N -0.796 118.851 119.600 0.078 0.000 2.492 286 M HA 0.226 4.707 4.480 0.002 0.000 0.255 286 M C 0.695 177.071 176.300 0.127 0.000 1.139 286 M CA 0.765 56.148 55.300 0.138 0.000 1.096 286 M CB 0.153 32.858 32.600 0.174 0.000 1.360 286 M HN 0.117 nan 8.290 nan 0.000 0.480 287 L N -0.973 120.171 121.223 -0.131 0.000 2.323 287 L HA 0.576 4.917 4.340 0.002 0.000 0.265 287 L C -0.620 175.909 176.870 -0.569 0.000 1.012 287 L CA -0.788 53.740 54.840 -0.520 0.000 0.820 287 L CB 2.093 43.517 42.059 -1.057 0.000 1.334 287 L HN -0.112 nan 8.230 nan 0.000 0.427 288 D N -0.677 119.432 120.400 -0.484 0.000 2.652 288 D HA 0.550 5.191 4.640 0.002 0.000 0.285 288 D C -1.884 174.526 176.300 0.183 0.000 1.173 288 D CA -0.223 53.733 54.000 -0.073 0.000 0.981 288 D CB 2.575 43.347 40.800 -0.046 0.000 1.440 288 D HN 0.540 nan 8.370 nan 0.000 0.485 289 C N 1.075 120.581 119.300 0.343 0.000 2.607 289 C HA 0.773 5.234 4.460 0.002 0.000 0.350 289 C C -1.286 173.803 174.990 0.166 0.000 1.101 289 C CA -0.258 58.959 59.018 0.331 0.000 1.282 289 C CB 0.045 28.127 27.740 0.570 0.000 1.825 289 C HN 0.432 nan 8.230 nan 0.000 0.460 290 S N 4.970 120.711 115.700 0.068 0.000 2.472 290 S HA 0.618 5.089 4.470 0.002 0.000 0.303 290 S C -0.801 173.773 174.600 -0.044 0.000 1.099 290 S CA -0.462 57.738 58.200 0.000 0.000 1.077 290 S CB 1.573 64.747 63.200 -0.043 0.000 1.031 290 S HN 0.821 nan 8.310 nan 0.000 0.487 291 L N 4.449 125.633 121.223 -0.066 0.000 2.277 291 L HA 0.540 4.881 4.340 0.002 0.000 0.284 291 L C -1.275 175.516 176.870 -0.131 0.000 1.028 291 L CA -0.528 54.252 54.840 -0.100 0.000 0.835 291 L CB 0.470 42.454 42.059 -0.126 0.000 1.215 291 L HN 0.400 nan 8.230 nan 0.000 0.425 292 V N 3.256 123.078 119.914 -0.153 0.000 2.472 292 V HA 0.448 4.569 4.120 0.002 0.000 0.290 292 V C 0.306 176.185 176.094 -0.359 0.000 1.037 292 V CA -0.437 61.691 62.300 -0.288 0.000 0.908 292 V CB 1.736 33.351 31.823 -0.347 0.000 0.985 292 V HN 0.696 nan 8.190 nan 0.000 0.454 293 T N 4.339 118.612 114.554 -0.467 0.000 2.824 293 T HA 0.649 5.001 4.350 0.002 0.000 0.280 293 T C -1.121 173.217 174.700 -0.603 0.000 0.995 293 T CA -0.168 61.718 62.100 -0.356 0.000 1.009 293 T CB 0.738 69.490 68.868 -0.193 0.000 0.955 293 T HN 0.462 nan 8.240 nan 0.000 0.452 294 Y N 2.230 122.418 120.300 -0.187 0.000 2.331 294 Y HA 0.585 5.137 4.550 0.004 0.000 0.334 294 Y C -0.288 175.609 175.900 -0.004 0.000 0.960 294 Y CA -1.091 56.848 58.100 -0.268 0.000 1.130 294 Y CB 1.109 38.976 38.460 -0.989 0.000 1.164 294 Y HN 0.372 nan 8.280 nan 0.000 0.458 295 L N 4.089 125.507 121.223 0.326 0.000 2.341 295 L HA 0.535 4.877 4.340 0.002 0.000 0.278 295 L C -0.234 176.890 176.870 0.423 0.000 1.005 295 L CA -0.996 54.019 54.840 0.291 0.000 0.818 295 L CB 1.792 43.928 42.059 0.130 0.000 1.259 295 L HN 0.526 nan 8.230 nan 0.000 0.418 296 K N 2.796 123.370 120.400 0.289 0.000 2.168 296 K HA 0.197 4.518 4.320 0.002 0.000 0.258 296 K C -1.579 175.070 176.600 0.081 0.000 1.010 296 K CA -1.493 54.850 56.287 0.093 0.000 0.929 296 K CB 0.906 33.277 32.500 -0.216 0.000 0.998 296 K HN 0.231 nan 8.250 nan 0.000 0.479 297 P HA -0.157 nan 4.420 nan 0.000 0.217 297 P C 0.850 178.169 177.300 0.031 0.000 1.148 297 P CA 1.185 64.326 63.100 0.069 0.000 0.828 297 P CB 0.166 31.912 31.700 0.078 0.000 0.783 298 G N -1.119 107.681 108.800 -0.000 0.000 2.985 298 G HA2 0.235 4.197 3.960 0.002 0.000 0.209 298 G HA3 0.235 4.197 3.960 0.002 0.000 0.209 298 G C 0.502 175.399 174.900 -0.004 0.000 1.165 298 G CA 0.229 45.324 45.100 -0.008 0.000 0.776 298 G HN 0.410 nan 8.290 nan 0.000 0.541 299 A N 0.526 123.351 122.820 0.009 0.000 2.587 299 A HA 0.483 4.805 4.320 0.002 0.000 0.233 299 A C 1.128 178.718 177.584 0.011 0.000 1.049 299 A CA 0.383 52.430 52.037 0.015 0.000 0.754 299 A CB 0.002 19.026 19.000 0.040 0.000 0.977 299 A HN 1.195 nan 8.150 nan 0.000 0.509 300 A N 1.804 124.627 122.820 0.005 0.000 2.531 300 A HA 0.508 4.829 4.320 0.002 0.000 0.236 300 A C 0.991 178.580 177.584 0.007 0.000 1.062 300 A CA 0.348 52.388 52.037 0.005 0.000 0.760 300 A CB -0.359 18.643 19.000 0.002 0.000 0.995 300 A HN 2.215 nan 8.150 nan 0.000 0.501 301 A N 0.000 122.824 122.820 0.007 0.000 2.254 301 A HA 0.000 4.321 4.320 0.002 0.000 0.244 301 A CA 0.000 52.041 52.037 0.007 0.000 0.836 301 A CB 0.000 19.004 19.000 0.007 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486