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 2bdy_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADcGLRPLFE KKSLEDKTER ELLESYIXXX IVEGSDAEIG MSPWQVMLFR DATA SEQUENCE KSPQELLcGA SLISDRWVLT AAHcLLYPPW DKNFTENDLL VRIGKHSRTR DATA SEQUENCE YERNIEKISM LEKIYIHPRY NWRENLDRDI ALMKLKKPVA FSDYIHPVcL DATA SEQUENCE PDRETAASLL QAGYKGRVTG WGNLKETXGQ PSVLQVVNLP IVERPVcKDS DATA SEQUENCE TRIRITDNMF cAGYKPDEGK RGDAcEGDSG GPFVMKSPFN NRWYQMGIVS DATA SEQUENCE WGEGcDRDGK YGFYTHVFRL KKWIQKVIDQ 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.637 177.584 0.088 0.000 1.274 7 A CA 0.000 52.081 52.037 0.074 0.000 0.836 7 A CB 0.000 19.047 19.000 0.079 0.000 0.831 8 D N 0.164 120.636 120.400 0.120 0.000 2.388 8 D HA 0.249 4.859 4.640 -0.050 0.000 0.221 8 D C 0.710 177.156 176.300 0.243 0.000 1.133 8 D CA 0.597 54.706 54.000 0.182 0.000 0.831 8 D CB -0.494 40.454 40.800 0.246 0.000 0.962 8 D HN 0.830 nan 8.370 nan 0.000 0.502 9 c N -1.136 117.527 118.600 0.105 0.000 2.679 9 c HA 0.600 5.140 4.570 -0.050 0.000 0.417 9 c C 1.909 176.042 174.090 0.071 0.000 1.302 9 c CA 0.158 56.518 56.329 0.051 0.000 1.973 9 c CB 0.014 42.491 42.510 -0.054 0.000 2.715 9 c HN 0.557 nan 8.230 nan 0.000 0.628 10 G N 2.497 111.371 108.800 0.123 0.000 2.155 10 G HA2 -0.217 3.713 3.960 -0.050 0.000 0.257 10 G HA3 -0.217 3.713 3.960 -0.050 0.000 0.257 10 G C -0.297 174.807 174.900 0.341 0.000 0.983 10 G CA 0.507 45.655 45.100 0.080 0.000 0.676 10 G HN 1.026 nan 8.290 nan 0.000 0.528 11 L N 0.672 122.071 121.223 0.293 0.000 2.294 11 L HA 0.509 4.819 4.340 -0.050 0.000 0.283 11 L C 0.750 177.576 176.870 -0.073 0.000 1.015 11 L CA -0.894 54.045 54.840 0.166 0.000 0.831 11 L CB 1.332 43.447 42.059 0.093 0.000 1.217 11 L HN 0.070 nan 8.230 nan 0.000 0.420 12 R N 3.810 124.347 120.500 0.061 0.000 2.298 12 R HA 0.202 4.512 4.340 -0.050 0.000 0.310 12 R C -1.620 174.582 176.300 -0.163 0.000 1.068 12 R CA -1.632 54.408 56.100 -0.100 0.000 0.957 12 R CB 0.897 31.224 30.300 0.045 0.000 1.003 12 R HN 0.290 nan 8.270 nan 0.000 0.454 13 P HA -0.180 nan 4.420 nan 0.000 0.216 13 P C 0.641 177.795 177.300 -0.243 0.000 1.150 13 P CA 1.366 64.322 63.100 -0.240 0.000 0.843 13 P CB 0.230 31.779 31.700 -0.252 0.000 0.787 14 L N -4.166 116.870 121.223 -0.312 0.000 2.592 14 L HA 0.134 4.444 4.340 -0.050 0.000 0.227 14 L C 1.180 177.502 176.870 -0.913 0.000 1.127 14 L CA 0.379 54.881 54.840 -0.564 0.000 0.884 14 L CB -0.156 41.522 42.059 -0.635 0.000 1.065 14 L HN -0.026 nan 8.230 nan 0.000 0.457 15 F N -1.021 118.879 119.950 -0.083 0.000 1.948 15 F HA 0.121 4.616 4.527 -0.054 0.000 0.221 15 F C 2.056 177.859 175.800 0.005 0.000 1.234 15 F CA -0.377 57.609 58.000 -0.023 0.000 1.301 15 F CB -0.085 38.920 39.000 0.009 0.000 1.848 15 F HN -0.323 nan 8.300 nan 0.000 0.260 16 E N 1.192 121.545 120.200 0.254 0.000 2.085 16 E HA -0.164 4.156 4.350 -0.050 0.000 0.194 16 E C 1.745 178.386 176.600 0.068 0.000 0.994 16 E CA 1.447 57.942 56.400 0.159 0.000 0.801 16 E CB -0.216 29.592 29.700 0.180 0.000 0.743 16 E HN 0.224 nan 8.360 nan 0.000 0.453 17 K N 0.311 120.723 120.400 0.020 0.000 2.147 17 K HA -0.125 4.165 4.320 -0.050 0.000 0.205 17 K C 1.126 177.711 176.600 -0.025 0.000 1.049 17 K CA 1.152 57.428 56.287 -0.018 0.000 0.936 17 K CB -0.024 32.437 32.500 -0.065 0.000 0.722 17 K HN 0.088 nan 8.250 nan 0.000 0.446 18 K N 0.120 120.495 120.400 -0.041 0.000 2.399 18 K HA 0.117 4.407 4.320 -0.050 0.000 0.204 18 K C 0.171 176.759 176.600 -0.020 0.000 1.023 18 K CA -0.057 56.201 56.287 -0.048 0.000 1.127 18 K CB 1.015 33.457 32.500 -0.097 0.000 0.856 18 K HN -0.143 nan 8.250 nan 0.000 0.514 19 S N 1.102 116.811 115.700 0.014 0.000 3.631 19 S HA -0.150 4.290 4.470 -0.050 0.000 0.366 19 S C -0.241 174.388 174.600 0.047 0.000 0.993 19 S CA 0.238 58.460 58.200 0.037 0.000 1.167 19 S CB -1.225 61.988 63.200 0.021 0.000 0.909 19 S HN 0.326 nan 8.310 nan 0.000 0.478 20 L N 1.162 122.430 121.223 0.075 0.000 2.334 20 L HA 0.593 4.903 4.340 -0.050 0.000 0.276 20 L C 0.523 177.573 176.870 0.300 0.000 1.014 20 L CA -0.727 54.188 54.840 0.126 0.000 0.815 20 L CB 1.553 43.629 42.059 0.028 0.000 1.268 20 L HN 0.288 nan 8.230 nan 0.000 0.428 21 E N 0.908 121.254 120.200 0.244 0.000 2.231 21 E HA 0.197 4.516 4.350 -0.050 0.000 0.277 21 E C -1.137 175.583 176.600 0.200 0.000 0.999 21 E CA -0.746 55.773 56.400 0.198 0.000 0.827 21 E CB 1.630 31.383 29.700 0.088 0.000 1.101 21 E HN 0.568 nan 8.360 nan 0.000 0.393 22 D N 1.110 121.466 120.400 -0.074 0.000 2.383 22 D HA 0.037 4.647 4.640 -0.050 0.000 0.248 22 D C 0.403 176.665 176.300 -0.063 0.000 1.170 22 D CA -0.359 53.510 54.000 -0.218 0.000 0.977 22 D CB 0.805 41.174 40.800 -0.718 0.000 1.120 22 D HN 0.159 nan 8.370 nan 0.000 0.481 23 K N -1.438 118.934 120.400 -0.045 0.000 2.283 23 K HA -0.045 4.245 4.320 -0.050 0.000 0.202 23 K C 1.208 177.792 176.600 -0.026 0.000 1.048 23 K CA 1.532 57.810 56.287 -0.016 0.000 0.948 23 K CB -0.102 32.395 32.500 -0.005 0.000 0.742 23 K HN 0.705 nan 8.250 nan 0.000 0.458 24 T N -2.845 111.686 114.554 -0.039 0.000 3.058 24 T HA 0.073 4.393 4.350 -0.050 0.000 0.278 24 T C 1.237 175.927 174.700 -0.018 0.000 0.974 24 T CA -0.338 61.745 62.100 -0.028 0.000 0.893 24 T CB 0.166 69.020 68.868 -0.023 0.000 1.138 24 T HN 0.262 nan 8.240 nan 0.000 0.529 25 E N 1.630 121.833 120.200 0.004 0.000 2.153 25 E HA -0.178 4.142 4.350 -0.050 0.000 0.194 25 E C 2.195 178.752 176.600 -0.071 0.000 0.988 25 E CA 0.658 57.083 56.400 0.042 0.000 0.811 25 E CB -0.285 29.496 29.700 0.134 0.000 0.746 25 E HN 0.336 nan 8.360 nan 0.000 0.466 26 R N 1.279 121.734 120.500 -0.075 0.000 2.127 26 R HA -0.178 4.132 4.340 -0.050 0.000 0.238 26 R C 2.223 178.428 176.300 -0.158 0.000 1.134 26 R CA 1.780 57.812 56.100 -0.114 0.000 0.975 26 R CB -0.200 30.053 30.300 -0.078 0.000 0.865 26 R HN 0.462 nan 8.270 nan 0.000 0.447 27 E N 0.074 120.198 120.200 -0.127 0.000 2.118 27 E HA -0.224 4.095 4.350 -0.050 0.000 0.195 27 E C 1.642 178.092 176.600 -0.251 0.000 0.992 27 E CA 1.438 57.755 56.400 -0.139 0.000 0.804 27 E CB -0.070 29.588 29.700 -0.070 0.000 0.741 27 E HN 0.387 nan 8.360 nan 0.000 0.458 28 L N 0.245 121.287 121.223 -0.301 0.000 2.005 28 L HA -0.175 4.135 4.340 -0.050 0.000 0.207 28 L C 2.742 178.951 176.870 -1.102 0.000 1.072 28 L CA 0.647 55.148 54.840 -0.566 0.000 0.744 28 L CB -0.659 41.191 42.059 -0.348 0.000 0.895 28 L HN 0.267 nan 8.230 nan 0.000 0.433 29 L N 0.414 121.207 121.223 -0.717 0.000 2.042 29 L HA -0.229 4.080 4.340 -0.050 0.000 0.210 29 L C 2.357 178.906 176.870 -0.535 0.000 1.076 29 L CA 1.828 56.301 54.840 -0.612 0.000 0.749 29 L CB -0.543 41.333 42.059 -0.305 0.000 0.893 29 L HN 0.220 nan 8.230 nan 0.000 0.432 30 E N -1.025 118.934 120.200 -0.402 0.000 2.268 30 E HA -0.150 4.169 4.350 -0.050 0.000 0.195 30 E C 2.090 178.505 176.600 -0.307 0.000 0.995 30 E CA 1.078 57.311 56.400 -0.278 0.000 0.836 30 E CB -0.131 29.458 29.700 -0.186 0.000 0.763 30 E HN 0.724 nan 8.360 nan 0.000 0.491 31 S N 0.002 115.431 115.700 -0.452 0.000 2.527 31 S HA -0.075 4.365 4.470 -0.050 0.000 0.222 31 S C 0.571 174.842 174.600 -0.549 0.000 0.985 31 S CA 0.066 58.033 58.200 -0.389 0.000 0.921 31 S CB -0.105 62.907 63.200 -0.312 0.000 0.772 31 S HN 0.132 nan 8.310 nan 0.000 0.529 32 Y N 3.978 123.869 120.300 -0.683 0.000 2.735 32 Y HA 0.462 4.981 4.550 -0.051 0.000 0.354 32 Y C 0.769 176.302 175.900 -0.611 0.000 1.288 32 Y CA -2.637 54.778 58.100 -1.142 0.000 1.836 32 Y CB -1.491 36.518 38.460 -0.752 0.000 1.920 32 Y HN 0.386 nan 8.280 nan 0.000 0.438 38 V N 5.670 125.617 119.914 0.056 0.000 2.427 38 V HA 0.473 4.563 4.120 -0.050 0.000 0.286 38 V C 0.760 176.885 176.094 0.052 0.000 1.034 38 V CA -0.337 61.993 62.300 0.050 0.000 0.893 38 V CB 1.366 33.220 31.823 0.052 0.000 0.982 38 V HN 0.856 nan 8.190 nan 0.000 0.452 39 E N 1.638 121.861 120.200 0.039 0.000 2.637 39 E HA -0.174 4.146 4.350 -0.050 0.000 0.265 39 E C 0.547 177.170 176.600 0.040 0.000 1.073 39 E CA 1.003 57.425 56.400 0.037 0.000 0.778 39 E CB -1.141 28.584 29.700 0.042 0.000 1.362 39 E HN 1.005 nan 8.360 nan 0.000 0.413 40 G N -0.746 108.072 108.800 0.030 0.000 2.606 40 G HA2 0.655 4.585 3.960 -0.050 0.000 0.262 40 G HA3 0.655 4.585 3.960 -0.050 0.000 0.262 40 G C -0.234 174.670 174.900 0.006 0.000 1.394 40 G CA 0.080 45.191 45.100 0.019 0.000 1.044 40 G HN 0.090 nan 8.290 nan 0.000 0.553 41 S N -0.912 114.783 115.700 -0.008 0.000 2.627 41 S HA 0.444 4.884 4.470 -0.050 0.000 0.283 41 S C -1.439 173.148 174.600 -0.022 0.000 1.127 41 S CA -0.617 57.578 58.200 -0.009 0.000 0.863 41 S CB 1.805 65.001 63.200 -0.007 0.000 1.121 41 S HN 0.509 nan 8.310 nan 0.000 0.479 42 D N 2.139 122.535 120.400 -0.007 0.000 2.488 42 D HA 0.386 4.995 4.640 -0.050 0.000 0.238 42 D C 0.289 176.594 176.300 0.009 0.000 1.138 42 D CA 0.311 54.309 54.000 -0.002 0.000 0.873 42 D CB 0.479 41.306 40.800 0.045 0.000 1.183 42 D HN 0.629 nan 8.370 nan 0.000 0.458 43 A N 2.836 125.657 122.820 0.003 0.000 2.386 43 A HA 0.162 4.452 4.320 -0.050 0.000 0.248 43 A C 0.523 178.189 177.584 0.136 0.000 1.082 43 A CA -0.318 51.730 52.037 0.019 0.000 0.789 43 A CB 0.255 19.235 19.000 -0.034 0.000 1.025 43 A HN 0.545 nan 8.150 nan 0.000 0.490 44 E N 0.632 120.865 120.200 0.055 0.000 2.374 44 E HA 0.217 4.537 4.350 -0.050 0.000 0.260 44 E C -0.237 176.403 176.600 0.068 0.000 1.101 44 E CA -0.625 55.826 56.400 0.085 0.000 0.907 44 E CB 0.540 30.325 29.700 0.141 0.000 1.014 44 E HN 0.460 nan 8.360 nan 0.000 0.427 45 I N 2.024 122.580 120.570 -0.023 0.000 2.741 45 I HA -0.054 4.086 4.170 -0.050 0.000 0.288 45 I C 1.492 177.668 176.117 0.098 0.000 1.192 45 I CA 1.102 62.360 61.300 -0.070 0.000 1.426 45 I CB -0.583 37.355 38.000 -0.103 0.000 1.367 45 I HN 0.928 nan 8.210 nan 0.000 0.563 46 G N 5.527 114.388 108.800 0.103 0.000 2.155 46 G HA2 -0.360 3.569 3.960 -0.050 0.000 0.257 46 G HA3 -0.360 3.569 3.960 -0.050 0.000 0.257 46 G C 1.005 175.950 174.900 0.075 0.000 0.983 46 G CA 0.667 45.801 45.100 0.057 0.000 0.676 46 G HN 0.643 nan 8.290 nan 0.000 0.528 47 M N -0.045 119.566 119.600 0.018 0.000 2.229 47 M HA 0.181 4.631 4.480 -0.050 0.000 0.264 47 M C 1.478 177.423 176.300 -0.591 0.000 1.063 47 M CA 2.032 57.160 55.300 -0.288 0.000 1.114 47 M CB 0.234 32.663 32.600 -0.285 0.000 1.387 47 M HN 0.372 nan 8.290 nan 0.000 0.420 48 S N 0.399 115.738 115.700 -0.602 0.000 2.235 48 S HA 0.346 4.786 4.470 -0.050 0.000 0.152 48 S C -2.038 171.958 174.600 -1.007 0.000 1.649 48 S CA -1.337 56.268 58.200 -0.992 0.000 1.277 48 S CB 0.569 63.430 63.200 -0.564 0.000 1.299 48 S HN 0.229 nan 8.310 nan 0.000 0.388 49 P HA 0.053 nan 4.420 nan 0.000 0.237 49 P C 0.663 177.780 177.300 -0.304 0.000 1.178 49 P CA 0.306 63.097 63.100 -0.514 0.000 0.766 49 P CB -0.324 31.156 31.700 -0.366 0.000 0.876 50 W N -0.839 120.455 121.300 -0.010 0.000 3.197 50 W HA 0.387 5.022 4.660 -0.042 0.000 0.274 50 W C 0.663 177.210 176.519 0.046 0.000 1.297 50 W CA -0.624 56.725 57.345 0.007 0.000 1.662 50 W CB -1.483 27.972 29.460 -0.008 0.000 1.106 50 W HN -0.145 nan 8.180 nan 0.000 0.663 51 Q N 2.042 121.867 119.800 0.041 0.000 2.300 51 Q HA 0.303 4.613 4.340 -0.050 0.000 0.280 51 Q C -0.735 175.409 176.000 0.240 0.000 1.033 51 Q CA 0.315 56.192 55.803 0.123 0.000 0.903 51 Q CB 0.920 29.621 28.738 -0.062 0.000 1.195 51 Q HN 0.104 nan 8.270 nan 0.000 0.386 52 V N 5.321 125.415 119.914 0.299 0.000 2.735 52 V HA 0.442 4.532 4.120 -0.050 0.000 0.310 52 V C -0.508 175.827 176.094 0.401 0.000 1.061 52 V CA -0.873 61.609 62.300 0.304 0.000 0.913 52 V CB 1.979 33.939 31.823 0.228 0.000 1.005 52 V HN 0.923 nan 8.190 nan 0.000 0.428 53 M N 4.952 124.719 119.600 0.279 0.000 2.149 53 M HA 0.546 4.995 4.480 -0.050 0.000 0.342 53 M C -1.468 174.909 176.300 0.129 0.000 1.068 53 M CA -0.559 54.844 55.300 0.171 0.000 0.991 53 M CB 0.989 33.440 32.600 -0.249 0.000 1.596 53 M HN 0.527 nan 8.290 nan 0.000 0.439 54 L N 5.612 126.920 121.223 0.142 0.000 2.281 54 L HA 0.389 4.699 4.340 -0.050 0.000 0.285 54 L C -1.115 175.814 176.870 0.098 0.000 1.074 54 L CA -0.188 54.706 54.840 0.090 0.000 0.817 54 L CB 0.562 42.646 42.059 0.041 0.000 1.168 54 L HN 0.651 nan 8.230 nan 0.000 0.434 55 F N 4.147 124.038 119.950 -0.098 0.000 2.507 55 F HA 0.419 4.926 4.527 -0.032 0.000 0.328 55 F C 0.258 175.978 175.800 -0.132 0.000 1.136 55 F CA -0.779 57.156 58.000 -0.109 0.000 0.930 55 F CB 1.319 40.263 39.000 -0.094 0.000 1.166 55 F HN 0.368 nan 8.300 nan 0.000 0.436 56 R N 5.154 125.271 120.500 -0.640 0.000 2.438 56 R HA 0.189 4.499 4.340 -0.050 0.000 0.287 56 R C 0.947 176.930 176.300 -0.528 0.000 1.077 56 R CA -0.036 55.760 56.100 -0.507 0.000 1.034 56 R CB 0.911 30.968 30.300 -0.405 0.000 0.993 56 R HN 0.833 nan 8.270 nan 0.000 0.459 57 K N 1.268 121.537 120.400 -0.219 0.000 2.007 57 K HA -0.109 4.181 4.320 -0.050 0.000 0.206 57 K C 1.946 178.489 176.600 -0.094 0.000 1.047 57 K CA 1.754 57.986 56.287 -0.092 0.000 0.937 57 K CB -0.025 32.464 32.500 -0.018 0.000 0.718 57 K HN 0.708 nan 8.250 nan 0.000 0.438 58 S N 1.867 117.522 115.700 -0.075 0.000 2.396 58 S HA -0.035 4.405 4.470 -0.050 0.000 0.204 58 S C -1.846 172.719 174.600 -0.058 0.000 1.060 58 S CA 0.009 58.185 58.200 -0.039 0.000 1.098 58 S CB -1.912 61.285 63.200 -0.006 0.000 1.022 58 S HN 0.027 nan 8.310 nan 0.000 0.413 59 P HA 0.253 nan 4.420 nan 0.000 0.269 59 P C -1.057 176.139 177.300 -0.173 0.000 1.263 59 P CA 0.095 63.149 63.100 -0.078 0.000 0.813 59 P CB -0.103 31.566 31.700 -0.052 0.000 0.868 60 Q N 3.490 123.191 119.800 -0.166 0.000 2.257 60 Q HA 0.052 4.362 4.340 -0.050 0.000 0.273 60 Q C 0.512 176.289 176.000 -0.371 0.000 1.153 60 Q CA 0.672 56.287 55.803 -0.315 0.000 0.922 60 Q CB 0.163 28.920 28.738 0.032 0.000 1.242 60 Q HN 0.562 nan 8.270 nan 0.000 0.409 61 E N 1.854 121.610 120.200 -0.741 0.000 2.423 61 E HA 0.299 4.619 4.350 -0.050 0.000 0.280 61 E C -1.386 174.962 176.600 -0.420 0.000 1.030 61 E CA -1.057 55.118 56.400 -0.375 0.000 0.812 61 E CB 0.722 30.314 29.700 -0.179 0.000 1.313 61 E HN 0.283 nan 8.360 nan 0.000 0.456 62 L N 2.010 123.195 121.223 -0.064 0.000 2.499 62 L HA 0.122 4.432 4.340 -0.050 0.000 0.273 62 L C -0.144 176.712 176.870 -0.023 0.000 1.195 62 L CA 0.330 55.187 54.840 0.028 0.000 0.882 62 L CB 0.273 42.381 42.059 0.082 0.000 1.133 62 L HN 0.794 nan 8.230 nan 0.000 0.483 63 L N 3.738 124.944 121.223 -0.027 0.000 2.362 63 L HA 0.237 4.547 4.340 -0.050 0.000 0.204 63 L C 0.331 177.241 176.870 0.067 0.000 1.060 63 L CA 0.173 55.000 54.840 -0.022 0.000 0.827 63 L CB 0.332 42.289 42.059 -0.170 0.000 1.027 63 L HN 0.663 nan 8.230 nan 0.000 0.474 64 c N -2.019 116.637 118.600 0.093 0.000 3.231 64 c HA 0.520 5.060 4.570 -0.050 0.000 0.343 64 c C 0.315 174.523 174.090 0.197 0.000 1.349 64 c CA -1.099 55.312 56.329 0.136 0.000 1.209 64 c CB 0.873 43.433 42.510 0.083 0.000 1.475 64 c HN 0.436 nan 8.230 nan 0.000 0.460 65 G N 0.225 109.157 108.800 0.219 0.000 2.557 65 G HA2 0.865 4.795 3.960 -0.050 0.000 0.292 65 G HA3 0.865 4.795 3.960 -0.050 0.000 0.292 65 G C -0.492 174.528 174.900 0.200 0.000 1.237 65 G CA 0.498 45.753 45.100 0.259 0.000 0.978 65 G HN 1.813 nan 8.290 nan 0.000 0.498 66 A N -1.101 121.850 122.820 0.219 0.000 2.483 66 A HA 0.810 5.100 4.320 -0.050 0.000 0.294 66 A C -0.424 177.296 177.584 0.225 0.000 1.077 66 A CA 0.190 52.348 52.037 0.201 0.000 0.633 66 A CB 0.846 19.958 19.000 0.188 0.000 1.318 66 A HN 2.168 nan 8.150 nan 0.000 0.455 67 S N -0.778 115.056 115.700 0.224 0.000 2.564 67 S HA 0.719 5.158 4.470 -0.050 0.000 0.274 67 S C -1.386 173.355 174.600 0.235 0.000 1.124 67 S CA -0.584 57.766 58.200 0.249 0.000 0.869 67 S CB 1.467 64.805 63.200 0.230 0.000 1.105 67 S HN 1.889 nan 8.310 nan 0.000 0.472 68 L N 2.759 124.136 121.223 0.257 0.000 2.264 68 L HA 0.594 4.904 4.340 -0.050 0.000 0.289 68 L C 0.403 177.382 176.870 0.182 0.000 1.044 68 L CA -0.482 54.492 54.840 0.223 0.000 0.807 68 L CB 0.692 42.877 42.059 0.210 0.000 1.192 68 L HN 0.869 nan 8.230 nan 0.000 0.425 69 I N 1.177 121.858 120.570 0.185 0.000 4.139 69 I HA 0.432 4.571 4.170 -0.050 0.000 0.335 69 I C 0.362 176.568 176.117 0.148 0.000 1.327 69 I CA 0.260 61.638 61.300 0.130 0.000 1.112 69 I CB 0.136 38.207 38.000 0.117 0.000 1.058 69 I HN 0.591 nan 8.210 nan 0.000 0.396 70 S N 0.556 116.396 115.700 0.234 0.000 2.694 70 S HA 0.176 4.616 4.470 -0.050 0.000 0.273 70 S C -0.189 174.640 174.600 0.382 0.000 1.180 70 S CA 0.033 58.412 58.200 0.298 0.000 0.864 70 S CB 0.778 64.160 63.200 0.304 0.000 1.198 70 S HN 0.253 nan 8.310 nan 0.000 0.499 71 D N 0.005 120.624 120.400 0.365 0.000 2.348 71 D HA 0.042 4.652 4.640 -0.050 0.000 0.216 71 D C 1.161 177.535 176.300 0.123 0.000 0.970 71 D CA 0.612 54.753 54.000 0.234 0.000 0.889 71 D CB -0.232 40.505 40.800 -0.105 0.000 0.912 71 D HN 0.554 nan 8.370 nan 0.000 0.524 72 R N -2.125 118.439 120.500 0.107 0.000 2.531 72 R HA 0.239 4.549 4.340 -0.050 0.000 0.316 72 R C -0.675 175.473 176.300 -0.253 0.000 0.955 72 R CA -0.368 55.672 56.100 -0.101 0.000 1.120 72 R CB 0.637 30.807 30.300 -0.216 0.000 1.361 72 R HN 0.039 nan 8.270 nan 0.000 0.534 73 W N 0.452 121.807 121.300 0.092 0.000 2.739 73 W HA 0.511 5.141 4.660 -0.050 0.000 0.331 73 W C -0.790 175.792 176.519 0.105 0.000 1.049 73 W CA -0.698 56.697 57.345 0.083 0.000 1.234 73 W CB 1.836 31.323 29.460 0.044 0.000 1.404 73 W HN -0.355 nan 8.180 nan 0.000 0.477 74 V N 4.772 124.903 119.914 0.362 0.000 2.604 74 V HA 0.453 4.543 4.120 -0.050 0.000 0.305 74 V C -0.899 175.371 176.094 0.293 0.000 1.043 74 V CA -1.060 61.406 62.300 0.276 0.000 0.888 74 V CB 1.684 33.629 31.823 0.204 0.000 0.995 74 V HN 0.345 nan 8.190 nan 0.000 0.429 75 L N 4.205 125.577 121.223 0.249 0.000 2.317 75 L HA 0.882 5.192 4.340 -0.050 0.000 0.281 75 L C -0.033 176.962 176.870 0.207 0.000 1.024 75 L CA 0.925 55.908 54.840 0.238 0.000 0.810 75 L CB 1.854 44.041 42.059 0.213 0.000 1.240 75 L HN 0.858 nan 8.230 nan 0.000 0.427 76 T N 2.762 117.431 114.554 0.193 0.000 2.681 76 T HA 0.797 5.117 4.350 -0.050 0.000 0.296 76 T C -1.309 173.442 174.700 0.084 0.000 1.157 76 T CA -0.069 62.112 62.100 0.134 0.000 1.025 76 T CB 1.159 70.094 68.868 0.111 0.000 1.441 76 T HN 0.871 nan 8.240 nan 0.000 0.504 77 A N 0.744 123.559 122.820 -0.009 0.000 2.363 77 A HA 0.690 4.980 4.320 -0.050 0.000 0.270 77 A C 1.568 179.035 177.584 -0.194 0.000 1.121 77 A CA 0.312 52.283 52.037 -0.109 0.000 0.800 77 A CB 0.108 18.961 19.000 -0.245 0.000 1.052 77 A HN 1.218 nan 8.150 nan 0.000 0.493 78 A N 1.431 124.081 122.820 -0.282 0.000 1.948 78 A HA -0.213 4.077 4.320 -0.050 0.000 0.220 78 A C 1.817 179.202 177.584 -0.331 0.000 1.177 78 A CA 1.953 53.702 52.037 -0.481 0.000 0.636 78 A CB -1.073 17.184 19.000 -1.238 0.000 0.815 78 A HN 1.118 nan 8.150 nan 0.000 0.449 79 H N -1.957 117.007 119.070 -0.177 0.000 2.546 79 H HA -0.051 4.475 4.556 -0.050 0.000 0.277 79 H C 1.808 177.216 175.328 0.134 0.000 1.004 79 H CA 1.202 57.297 56.048 0.078 0.000 1.231 79 H CB -0.736 29.039 29.762 0.023 0.000 1.382 79 H HN 0.426 nan 8.280 nan 0.000 0.580 80 c N 0.853 119.306 118.600 -0.245 0.000 2.419 80 c HA 0.003 4.543 4.570 -0.050 0.000 0.281 80 c C 2.761 176.981 174.090 0.216 0.000 1.336 80 c CA 0.614 56.938 56.329 -0.008 0.000 1.770 80 c CB -0.766 41.699 42.510 -0.076 0.000 1.929 80 c HN 0.557 nan 8.230 nan 0.000 0.509 81 L N -1.784 119.559 121.223 0.200 0.000 2.577 81 L HA 0.340 4.650 4.340 -0.050 0.000 0.225 81 L C 0.033 177.052 176.870 0.248 0.000 1.053 81 L CA 0.336 55.362 54.840 0.312 0.000 0.866 81 L CB 0.118 42.291 42.059 0.188 0.000 1.132 81 L HN 0.150 nan 8.230 nan 0.000 0.486 82 L N -0.366 120.975 121.223 0.196 0.000 2.491 82 L HA 0.443 4.753 4.340 -0.050 0.000 0.267 82 L C -1.843 175.188 176.870 0.269 0.000 0.971 82 L CA -0.381 54.543 54.840 0.140 0.000 0.857 82 L CB 1.521 43.660 42.059 0.132 0.000 1.226 82 L HN -0.013 nan 8.230 nan 0.000 0.408 83 Y N 7.326 127.584 120.300 -0.069 0.000 2.441 83 Y HA 0.451 4.971 4.550 -0.050 0.000 0.345 83 Y C -2.427 173.298 175.900 -0.293 0.000 1.129 83 Y CA -1.791 56.218 58.100 -0.151 0.000 1.333 83 Y CB 1.349 39.758 38.460 -0.085 0.000 1.104 83 Y HN 0.496 nan 8.280 nan 0.000 0.551 84 P HA -0.122 nan 4.420 nan 0.000 0.217 84 P C -1.469 175.522 177.300 -0.515 0.000 1.151 84 P CA 1.723 64.393 63.100 -0.716 0.000 0.849 84 P CB -0.390 30.626 31.700 -1.140 0.000 0.787 85 P HA -0.119 nan 4.420 nan 0.000 0.221 85 P C 0.449 177.748 177.300 -0.001 0.000 1.145 85 P CA 1.227 64.080 63.100 -0.412 0.000 0.795 85 P CB -0.360 30.933 31.700 -0.679 0.000 0.775 86 W N -0.658 120.567 121.300 -0.125 0.000 2.966 86 W HA 0.219 4.848 4.660 -0.051 0.000 0.406 86 W C -0.023 176.469 176.519 -0.044 0.000 1.027 86 W CA -0.626 56.732 57.345 0.022 0.000 1.930 86 W CB -1.033 28.551 29.460 0.206 0.000 1.144 86 W HN 0.040 nan 8.180 nan 0.000 0.626 87 D N 0.640 121.078 120.400 0.063 0.000 2.772 87 D HA -0.219 4.391 4.640 -0.050 0.000 0.233 87 D C 0.302 176.550 176.300 -0.088 0.000 1.143 87 D CA 0.978 54.952 54.000 -0.043 0.000 0.700 87 D CB -1.021 39.763 40.800 -0.026 0.000 1.076 87 D HN 0.282 nan 8.370 nan 0.000 0.430 88 K N 1.135 121.494 120.400 -0.068 0.000 2.240 88 K HA 0.297 4.587 4.320 -0.050 0.000 0.271 88 K C -0.325 176.137 176.600 -0.230 0.000 1.018 88 K CA -0.464 55.720 56.287 -0.172 0.000 0.874 88 K CB 0.780 33.323 32.500 0.073 0.000 1.098 88 K HN -0.090 nan 8.250 nan 0.000 0.458 89 N N 5.382 123.860 118.700 -0.371 0.000 2.946 89 N HA 0.134 4.844 4.740 -0.050 0.000 0.213 89 N C -1.689 173.691 175.510 -0.217 0.000 1.440 89 N CA -0.437 52.479 53.050 -0.222 0.000 0.745 89 N CB -0.031 38.350 38.487 -0.176 0.000 1.471 89 N HN 0.315 nan 8.380 nan 0.000 0.569 90 F N 0.895 120.857 119.950 0.019 0.000 2.518 90 F HA 0.239 4.738 4.527 -0.047 0.000 0.359 90 F C 1.882 177.686 175.800 0.007 0.000 1.118 90 F CA 0.124 58.133 58.000 0.015 0.000 1.287 90 F CB 0.679 39.694 39.000 0.025 0.000 1.132 90 F HN 0.145 nan 8.300 nan 0.000 0.587 91 T N -1.051 113.626 114.554 0.205 0.000 2.936 91 T HA 0.330 4.650 4.350 -0.050 0.000 0.282 91 T C 0.896 175.656 174.700 0.099 0.000 1.003 91 T CA -0.760 61.406 62.100 0.110 0.000 1.005 91 T CB 1.332 70.237 68.868 0.060 0.000 1.097 91 T HN 0.484 nan 8.240 nan 0.000 0.532 92 E N 0.497 120.726 120.200 0.048 0.000 2.097 92 E HA -0.158 4.162 4.350 -0.050 0.000 0.196 92 E C 1.902 178.517 176.600 0.025 0.000 1.000 92 E CA 1.580 57.995 56.400 0.024 0.000 0.804 92 E CB -0.319 29.380 29.700 -0.002 0.000 0.740 92 E HN 0.641 nan 8.360 nan 0.000 0.454 93 N N 0.320 119.039 118.700 0.031 0.000 2.457 93 N HA -0.100 4.610 4.740 -0.050 0.000 0.180 93 N C 0.433 175.963 175.510 0.033 0.000 1.050 93 N CA 0.512 53.578 53.050 0.026 0.000 0.906 93 N CB 0.103 38.604 38.487 0.023 0.000 0.968 93 N HN 0.153 nan 8.380 nan 0.000 0.445 94 D N 1.004 121.441 120.400 0.061 0.000 2.350 94 D HA 0.005 4.615 4.640 -0.050 0.000 0.216 94 D C 0.716 177.001 176.300 -0.026 0.000 0.968 94 D CA 0.686 54.730 54.000 0.074 0.000 0.894 94 D CB 0.215 41.165 40.800 0.249 0.000 0.909 94 D HN 0.362 nan 8.370 nan 0.000 0.520 95 L N -3.227 117.971 121.223 -0.042 0.000 2.491 95 L HA 0.573 4.882 4.340 -0.050 0.000 0.254 95 L C -1.385 175.482 176.870 -0.005 0.000 1.048 95 L CA -1.152 53.640 54.840 -0.079 0.000 0.855 95 L CB 1.751 43.688 42.059 -0.203 0.000 1.466 95 L HN -0.343 nan 8.230 nan 0.000 0.409 96 L N 1.199 122.448 121.223 0.044 0.000 2.333 96 L HA 0.868 5.178 4.340 -0.050 0.000 0.263 96 L C -0.596 176.326 176.870 0.087 0.000 1.014 96 L CA -1.293 53.594 54.840 0.078 0.000 0.820 96 L CB 2.279 44.414 42.059 0.128 0.000 1.352 96 L HN 0.639 nan 8.230 nan 0.000 0.421 97 V N -0.698 119.256 119.914 0.067 0.000 2.513 97 V HA 0.655 4.744 4.120 -0.050 0.000 0.299 97 V C -0.572 175.551 176.094 0.050 0.000 1.035 97 V CA -0.694 61.650 62.300 0.074 0.000 0.889 97 V CB 1.565 33.438 31.823 0.082 0.000 0.988 97 V HN 0.737 nan 8.190 nan 0.000 0.440 98 R N 4.855 125.372 120.500 0.029 0.000 2.393 98 R HA 0.780 5.090 4.340 -0.050 0.000 0.315 98 R C -1.147 175.173 176.300 0.033 0.000 0.952 98 R CA -0.533 55.553 56.100 -0.024 0.000 0.842 98 R CB 2.090 32.292 30.300 -0.162 0.000 1.163 98 R HN 0.784 nan 8.270 nan 0.000 0.450 99 I N 0.709 121.311 120.570 0.055 0.000 2.545 99 I HA 0.408 4.548 4.170 -0.050 0.000 0.292 99 I C 0.836 177.011 176.117 0.097 0.000 1.040 99 I CA -0.590 60.776 61.300 0.110 0.000 1.068 99 I CB 2.226 40.301 38.000 0.126 0.000 1.251 99 I HN 0.912 nan 8.210 nan 0.000 0.424 100 G N 3.702 112.580 108.800 0.131 0.000 2.141 100 G HA2 -0.210 3.720 3.960 -0.050 0.000 0.242 100 G HA3 -0.210 3.720 3.960 -0.050 0.000 0.242 100 G C 0.110 175.068 174.900 0.097 0.000 0.982 100 G CA -0.364 44.813 45.100 0.129 0.000 0.662 100 G HN 0.576 nan 8.290 nan 0.000 0.527 101 K N -1.121 119.370 120.400 0.152 0.000 2.126 101 K HA 0.572 4.862 4.320 -0.050 0.000 0.257 101 K C 0.768 177.599 176.600 0.384 0.000 1.007 101 K CA -0.061 56.327 56.287 0.169 0.000 0.928 101 K CB 1.097 33.612 32.500 0.024 0.000 1.013 101 K HN 0.375 nan 8.250 nan 0.000 0.473 102 H N -0.439 118.752 119.070 0.201 0.000 1.955 102 H HA 0.103 4.616 4.556 -0.072 0.000 0.196 102 H C 0.104 175.633 175.328 0.336 0.000 0.891 102 H CA 0.152 56.346 56.048 0.244 0.000 1.001 102 H CB 0.310 30.114 29.762 0.070 0.000 1.195 102 H HN 0.476 nan 8.280 nan 0.000 0.384 103 S N 0.930 116.711 115.700 0.136 0.000 2.549 103 S HA 0.031 4.471 4.470 -0.050 0.000 0.286 103 S C 1.481 176.029 174.600 -0.088 0.000 1.314 103 S CA -0.018 58.199 58.200 0.029 0.000 1.062 103 S CB 0.663 63.867 63.200 0.007 0.000 0.865 103 S HN 0.547 nan 8.310 nan 0.000 0.498 104 R N 2.142 122.584 120.500 -0.096 0.000 2.062 104 R HA -0.080 4.229 4.340 -0.050 0.000 0.231 104 R C 2.141 178.267 176.300 -0.290 0.000 1.136 104 R CA 2.223 58.108 56.100 -0.359 0.000 0.948 104 R CB -0.792 29.478 30.300 -0.050 0.000 0.845 104 R HN 0.866 nan 8.270 nan 0.000 0.430 105 T N -1.964 112.514 114.554 -0.127 0.000 3.031 105 T HA 0.071 4.391 4.350 -0.050 0.000 0.254 105 T C 1.030 175.684 174.700 -0.076 0.000 1.060 105 T CA -0.224 61.829 62.100 -0.079 0.000 1.135 105 T CB -0.078 68.778 68.868 -0.020 0.000 0.896 105 T HN 0.123 nan 8.240 nan 0.000 0.472 106 R N 0.727 121.184 120.500 -0.073 0.000 2.539 106 R HA 0.261 4.571 4.340 -0.050 0.000 0.275 106 R C -0.815 175.446 176.300 -0.064 0.000 1.077 106 R CA -0.772 55.301 56.100 -0.045 0.000 1.097 106 R CB -0.062 30.215 30.300 -0.039 0.000 1.018 106 R HN 0.363 nan 8.270 nan 0.000 0.483 107 Y N 2.911 123.134 120.300 -0.129 0.000 2.480 107 Y HA 0.112 4.640 4.550 -0.037 0.000 0.341 107 Y C -0.691 175.144 175.900 -0.109 0.000 1.031 107 Y CA 0.000 58.015 58.100 -0.141 0.000 1.295 107 Y CB 0.622 39.010 38.460 -0.120 0.000 1.162 107 Y HN 0.648 nan 8.280 nan 0.000 0.523 108 E N 6.974 126.721 120.200 -0.755 0.000 1.998 108 E HA 0.137 4.457 4.350 -0.050 0.000 0.257 108 E C -0.314 175.852 176.600 -0.723 0.000 1.038 108 E CA -0.494 55.579 56.400 -0.546 0.000 0.869 108 E CB 0.349 29.843 29.700 -0.343 0.000 1.135 108 E HN 0.548 nan 8.360 nan 0.000 0.430 109 R N 2.361 122.481 120.500 -0.633 0.000 2.522 109 R HA -0.061 4.249 4.340 -0.050 0.000 0.284 109 R C -0.040 176.113 176.300 -0.244 0.000 1.032 109 R CA 0.401 56.252 56.100 -0.416 0.000 1.049 109 R CB 0.139 30.377 30.300 -0.103 0.000 0.956 109 R HN 0.457 nan 8.270 nan 0.000 0.422 110 N N 2.088 120.692 118.700 -0.160 0.000 2.909 110 N HA -0.220 4.490 4.740 -0.050 0.000 0.242 110 N C -0.178 175.265 175.510 -0.113 0.000 0.975 110 N CA 1.818 54.815 53.050 -0.089 0.000 0.921 110 N CB -1.094 37.356 38.487 -0.062 0.000 1.112 110 N HN 0.646 nan 8.380 nan 0.000 0.581 111 I N -0.386 120.063 120.570 -0.201 0.000 3.669 111 I HA 0.044 4.184 4.170 -0.050 0.000 0.255 111 I C 0.875 176.902 176.117 -0.149 0.000 1.144 111 I CA -0.225 60.926 61.300 -0.248 0.000 1.447 111 I CB 0.083 37.802 38.000 -0.468 0.000 1.622 111 I HN 0.122 nan 8.210 nan 0.000 0.435 112 E N 3.291 123.366 120.200 -0.208 0.000 2.373 112 E HA 0.283 4.603 4.350 -0.050 0.000 0.263 112 E C -0.845 175.725 176.600 -0.051 0.000 1.073 112 E CA -0.436 55.891 56.400 -0.121 0.000 0.894 112 E CB 0.856 30.449 29.700 -0.179 0.000 1.008 112 E HN -0.058 nan 8.360 nan 0.000 0.420 113 K N 2.439 122.847 120.400 0.014 0.000 2.378 113 K HA 0.474 4.764 4.320 -0.050 0.000 0.252 113 K C -0.669 175.959 176.600 0.046 0.000 0.931 113 K CA -0.669 55.646 56.287 0.047 0.000 0.794 113 K CB 1.834 34.374 32.500 0.067 0.000 1.181 113 K HN 0.574 nan 8.250 nan 0.000 0.425 114 I N 1.714 122.316 120.570 0.053 0.000 2.362 114 I HA 0.256 4.396 4.170 -0.050 0.000 0.289 114 I C -0.195 175.942 176.117 0.034 0.000 0.994 114 I CA -0.497 60.824 61.300 0.035 0.000 1.158 114 I CB 1.813 39.832 38.000 0.031 0.000 1.315 114 I HN 0.337 nan 8.210 nan 0.000 0.451 115 S N 6.734 122.454 115.700 0.034 0.000 2.532 115 S HA 0.654 5.093 4.470 -0.050 0.000 0.301 115 S C -0.285 174.328 174.600 0.021 0.000 1.083 115 S CA -0.795 57.421 58.200 0.026 0.000 1.025 115 S CB 2.159 65.377 63.200 0.030 0.000 1.056 115 S HN 0.458 nan 8.310 nan 0.000 0.494 116 M N 2.151 121.756 119.600 0.009 0.000 2.444 116 M HA 0.472 4.922 4.480 -0.050 0.000 0.319 116 M C -0.942 175.353 176.300 -0.008 0.000 1.183 116 M CA -0.535 54.768 55.300 0.005 0.000 1.032 116 M CB 0.636 33.236 32.600 -0.000 0.000 1.569 116 M HN 0.360 nan 8.290 nan 0.000 0.468 117 L N 1.124 122.343 121.223 -0.008 0.000 2.289 117 L HA 0.257 4.566 4.340 -0.050 0.000 0.285 117 L C 1.104 177.954 176.870 -0.034 0.000 1.049 117 L CA -0.173 54.655 54.840 -0.020 0.000 0.804 117 L CB 1.156 43.212 42.059 -0.004 0.000 1.195 117 L HN 0.836 nan 8.230 nan 0.000 0.428 118 E N 2.417 122.580 120.200 -0.061 0.000 2.051 118 E HA -0.064 4.256 4.350 -0.050 0.000 0.189 118 E C 0.095 176.659 176.600 -0.060 0.000 0.979 118 E CA 0.948 57.312 56.400 -0.060 0.000 0.803 118 E CB 0.558 30.209 29.700 -0.082 0.000 0.761 118 E HN 0.448 nan 8.360 nan 0.000 0.451 119 K N -0.173 120.182 120.400 -0.075 0.000 2.557 119 K HA 0.388 4.678 4.320 -0.050 0.000 0.261 119 K C -1.835 174.669 176.600 -0.160 0.000 0.932 119 K CA -0.325 55.867 56.287 -0.158 0.000 0.829 119 K CB 1.366 33.734 32.500 -0.220 0.000 1.358 119 K HN 0.012 nan 8.250 nan 0.000 0.430 120 I N 4.268 124.706 120.570 -0.220 0.000 2.392 120 I HA 0.384 4.524 4.170 -0.050 0.000 0.295 120 I C -0.914 175.058 176.117 -0.242 0.000 0.985 120 I CA -0.822 60.438 61.300 -0.066 0.000 1.221 120 I CB 0.969 38.982 38.000 0.021 0.000 1.366 120 I HN 0.526 nan 8.210 nan 0.000 0.467 121 Y N 6.251 126.714 120.300 0.272 0.000 2.326 121 Y HA 0.548 5.067 4.550 -0.051 0.000 0.331 121 Y C -0.110 176.053 175.900 0.438 0.000 0.962 121 Y CA -0.656 57.650 58.100 0.343 0.000 1.167 121 Y CB 1.156 39.824 38.460 0.346 0.000 1.148 121 Y HN 0.291 nan 8.280 nan 0.000 0.463 122 I N 3.212 124.053 120.570 0.451 0.000 2.437 122 I HA 0.185 4.325 4.170 -0.050 0.000 0.298 122 I C 0.327 176.577 176.117 0.222 0.000 0.984 122 I CA -1.019 60.458 61.300 0.295 0.000 1.214 122 I CB 0.960 39.084 38.000 0.207 0.000 1.365 122 I HN 0.609 nan 8.210 nan 0.000 0.469 123 H N 8.284 127.164 119.070 -0.316 0.000 3.034 123 H HA 0.029 4.555 4.556 -0.051 0.000 0.324 123 H C -1.671 173.547 175.328 -0.182 0.000 1.015 123 H CA -1.056 54.517 56.048 -0.792 0.000 1.429 123 H CB 1.309 30.499 29.762 -0.953 0.000 1.429 123 H HN 0.359 nan 8.280 nan 0.000 0.585 124 P HA -0.079 nan 4.420 nan 0.000 0.222 124 P C 0.346 177.767 177.300 0.202 0.000 1.147 124 P CA 1.151 64.326 63.100 0.126 0.000 0.790 124 P CB 0.297 32.041 31.700 0.074 0.000 0.780 125 R N -1.368 119.347 120.500 0.358 0.000 2.586 125 R HA 0.139 4.449 4.340 -0.050 0.000 0.336 125 R C 0.122 176.445 176.300 0.038 0.000 1.060 125 R CA -0.725 55.459 56.100 0.141 0.000 1.079 125 R CB -0.477 29.874 30.300 0.085 0.000 1.317 125 R HN 0.101 nan 8.270 nan 0.000 0.568 126 Y N 2.419 122.714 120.300 -0.008 0.000 2.745 126 Y HA -0.058 4.462 4.550 -0.049 0.000 0.335 126 Y C 0.165 176.055 175.900 -0.017 0.000 1.212 126 Y CA -0.594 57.492 58.100 -0.025 0.000 1.535 126 Y CB 0.048 38.566 38.460 0.096 0.000 1.220 126 Y HN -0.059 nan 8.280 nan 0.000 0.531 127 N N 8.464 126.979 118.700 -0.310 0.000 3.188 127 N HA 0.002 4.712 4.740 -0.050 0.000 0.279 127 N C 0.747 175.877 175.510 -0.633 0.000 1.213 127 N CA -0.288 52.466 53.050 -0.495 0.000 1.138 127 N CB -0.339 37.968 38.487 -0.301 0.000 1.417 127 N HN 0.895 nan 8.380 nan 0.000 0.526 128 W N 1.969 122.743 121.300 -0.877 0.000 2.595 128 W HA 0.046 4.676 4.660 -0.050 0.000 0.257 128 W C 0.740 177.057 176.519 -0.338 0.000 1.267 128 W CA -0.243 56.733 57.345 -0.615 0.000 1.300 128 W CB -0.337 28.763 29.460 -0.600 0.000 1.120 128 W HN 0.267 nan 8.180 nan 0.000 0.618 129 R N 0.690 120.666 120.500 -0.873 0.000 2.115 129 R HA -0.057 4.253 4.340 -0.050 0.000 0.226 129 R C 2.069 178.149 176.300 -0.367 0.000 1.100 129 R CA 1.710 57.389 56.100 -0.701 0.000 0.980 129 R CB -0.018 29.744 30.300 -0.897 0.000 0.875 129 R HN 0.335 nan 8.270 nan 0.000 0.445 130 E N -0.040 119.955 120.200 -0.343 0.000 2.949 130 E HA -0.033 4.287 4.350 -0.050 0.000 0.182 130 E C 0.227 176.665 176.600 -0.271 0.000 1.154 130 E CA 0.286 56.526 56.400 -0.267 0.000 1.205 130 E CB 0.420 29.969 29.700 -0.251 0.000 1.865 130 E HN 0.237 nan 8.360 nan 0.000 0.516 131 N N 0.579 119.106 118.700 -0.287 0.000 2.194 131 N HA 0.107 4.817 4.740 -0.050 0.000 0.231 131 N C 0.075 175.366 175.510 -0.365 0.000 1.247 131 N CA 0.033 52.860 53.050 -0.373 0.000 0.884 131 N CB 0.343 38.651 38.487 -0.299 0.000 1.146 131 N HN 0.379 nan 8.380 nan 0.000 0.516 132 L N -0.411 120.681 121.223 -0.218 0.000 4.040 132 L HA -0.226 4.084 4.340 -0.050 0.000 0.410 132 L C -0.560 176.374 176.870 0.106 0.000 1.187 132 L CA 0.611 55.451 54.840 0.001 0.000 0.956 132 L CB -1.921 40.118 42.059 -0.033 0.000 2.022 132 L HN 0.173 nan 8.230 nan 0.000 0.897 133 D N 1.711 122.112 120.400 0.002 0.000 2.488 133 D HA 0.155 4.765 4.640 -0.050 0.000 0.238 133 D C 0.895 177.219 176.300 0.040 0.000 1.138 133 D CA 0.486 54.495 54.000 0.017 0.000 0.873 133 D CB 0.400 41.163 40.800 -0.062 0.000 1.183 133 D HN 0.217 nan 8.370 nan 0.000 0.458 134 R N 1.705 122.199 120.500 -0.011 0.000 3.267 134 R HA -0.207 4.102 4.340 -0.050 0.000 0.254 134 R C -0.741 175.555 176.300 -0.006 0.000 0.993 134 R CA 0.380 56.391 56.100 -0.149 0.000 0.670 134 R CB -1.673 28.301 30.300 -0.543 0.000 1.125 134 R HN 0.407 nan 8.270 nan 0.000 0.434 135 D N 1.461 121.919 120.400 0.098 0.000 2.551 135 D HA 0.339 4.949 4.640 -0.050 0.000 0.223 135 D C -0.228 176.055 176.300 -0.028 0.000 1.144 135 D CA 0.142 54.179 54.000 0.062 0.000 1.025 135 D CB 0.127 41.069 40.800 0.236 0.000 1.085 135 D HN 0.405 nan 8.370 nan 0.000 0.506 136 I N 1.045 121.540 120.570 -0.124 0.000 2.775 136 I HA 0.637 4.777 4.170 -0.050 0.000 0.295 136 I C -1.821 174.296 176.117 -0.001 0.000 1.287 136 I CA -0.568 60.729 61.300 -0.006 0.000 1.029 136 I CB 1.698 39.743 38.000 0.075 0.000 1.282 136 I HN 0.257 nan 8.210 nan 0.000 0.426 137 A N 7.178 130.113 122.820 0.191 0.000 2.549 137 A HA 0.813 5.102 4.320 -0.050 0.000 0.297 137 A C -2.074 175.777 177.584 0.446 0.000 1.061 137 A CA -0.507 51.737 52.037 0.345 0.000 0.690 137 A CB 1.721 20.830 19.000 0.181 0.000 1.287 137 A HN 0.619 nan 8.150 nan 0.000 0.402 138 L N 1.233 122.794 121.223 0.565 0.000 2.334 138 L HA 0.700 5.010 4.340 -0.050 0.000 0.273 138 L C -0.361 176.838 176.870 0.548 0.000 1.013 138 L CA -0.340 54.805 54.840 0.508 0.000 0.816 138 L CB 1.980 44.281 42.059 0.403 0.000 1.278 138 L HN 0.750 nan 8.230 nan 0.000 0.431 139 M N 3.099 122.979 119.600 0.467 0.000 2.142 139 M HA 0.362 4.812 4.480 -0.050 0.000 0.299 139 M C -0.744 175.627 176.300 0.119 0.000 0.960 139 M CA -0.451 55.022 55.300 0.288 0.000 0.920 139 M CB 2.120 34.825 32.600 0.175 0.000 1.541 139 M HN 0.357 nan 8.290 nan 0.000 0.429 140 K N 3.977 124.291 120.400 -0.143 0.000 2.234 140 K HA 0.552 4.842 4.320 -0.050 0.000 0.282 140 K C -1.074 175.330 176.600 -0.327 0.000 1.039 140 K CA -0.388 55.483 56.287 -0.693 0.000 0.928 140 K CB 0.852 32.782 32.500 -0.949 0.000 1.039 140 K HN 0.691 nan 8.250 nan 0.000 0.470 141 L N 4.435 125.470 121.223 -0.313 0.000 2.418 141 L HA 0.188 4.497 4.340 -0.050 0.000 0.265 141 L C 1.477 178.259 176.870 -0.146 0.000 1.143 141 L CA -0.387 54.361 54.840 -0.153 0.000 0.809 141 L CB 0.885 42.889 42.059 -0.092 0.000 1.124 141 L HN 0.736 nan 8.230 nan 0.000 0.456 142 K N 0.780 121.130 120.400 -0.084 0.000 2.057 142 K HA -0.040 4.250 4.320 -0.050 0.000 0.207 142 K C 0.101 176.666 176.600 -0.060 0.000 1.049 142 K CA 1.424 57.672 56.287 -0.065 0.000 0.931 142 K CB 0.153 32.630 32.500 -0.038 0.000 0.714 142 K HN 0.454 nan 8.250 nan 0.000 0.440 143 K N 0.626 120.995 120.400 -0.050 0.000 2.375 143 K HA 0.292 4.582 4.320 -0.050 0.000 0.249 143 K C -2.703 173.871 176.600 -0.044 0.000 0.942 143 K CA -2.303 53.959 56.287 -0.042 0.000 0.806 143 K CB 1.909 34.394 32.500 -0.025 0.000 1.227 143 K HN -0.148 nan 8.250 nan 0.000 0.430 144 P HA -0.046 nan 4.420 nan 0.000 0.266 144 P C -0.522 176.758 177.300 -0.033 0.000 1.195 144 P CA -0.298 62.772 63.100 -0.049 0.000 0.768 144 P CB 0.705 32.360 31.700 -0.075 0.000 0.838 145 V N 2.491 122.406 119.914 0.002 0.000 2.567 145 V HA 0.511 4.601 4.120 -0.050 0.000 0.289 145 V C 0.078 176.166 176.094 -0.010 0.000 1.049 145 V CA -0.699 61.629 62.300 0.046 0.000 0.969 145 V CB 1.024 32.929 31.823 0.138 0.000 0.995 145 V HN 0.755 nan 8.190 nan 0.000 0.471 146 A N 6.707 129.538 122.820 0.017 0.000 2.362 146 A HA 0.596 4.886 4.320 -0.050 0.000 0.276 146 A C -0.352 177.335 177.584 0.172 0.000 1.153 146 A CA -0.317 51.712 52.037 -0.013 0.000 0.813 146 A CB -0.169 18.841 19.000 0.017 0.000 1.081 146 A HN 0.659 nan 8.150 nan 0.000 0.507 147 F N 1.789 121.768 119.950 0.049 0.000 2.450 147 F HA 0.471 4.966 4.527 -0.053 0.000 0.339 147 F C 1.314 177.157 175.800 0.071 0.000 1.146 147 F CA -0.046 57.995 58.000 0.069 0.000 1.267 147 F CB 0.744 39.787 39.000 0.071 0.000 1.178 147 F HN 0.749 nan 8.300 nan 0.000 0.585 148 S N -0.227 115.641 115.700 0.280 0.000 2.790 148 S HA 0.354 4.794 4.470 -0.050 0.000 0.292 148 S C 0.165 174.741 174.600 -0.041 0.000 1.197 148 S CA -0.745 57.526 58.200 0.119 0.000 0.851 148 S CB 1.297 64.590 63.200 0.156 0.000 1.217 148 S HN 0.339 nan 8.310 nan 0.000 0.526 149 D N 0.078 120.303 120.400 -0.292 0.000 2.221 149 D HA 0.002 4.611 4.640 -0.050 0.000 0.204 149 D C 0.829 176.703 176.300 -0.710 0.000 0.982 149 D CA 1.664 55.296 54.000 -0.613 0.000 0.857 149 D CB -0.309 39.916 40.800 -0.958 0.000 0.934 149 D HN 0.642 nan 8.370 nan 0.000 0.475 150 Y N -0.889 119.397 120.300 -0.024 0.000 2.467 150 Y HA 0.374 4.914 4.550 -0.018 0.000 0.250 150 Y C 0.606 176.493 175.900 -0.022 0.000 1.155 150 Y CA -0.234 57.842 58.100 -0.040 0.000 1.249 150 Y CB 0.843 39.285 38.460 -0.029 0.000 1.146 150 Y HN -0.211 nan 8.280 nan 0.000 0.524 151 I N 0.316 120.951 120.570 0.108 0.000 2.497 151 I HA 0.344 4.484 4.170 -0.050 0.000 0.284 151 I C -1.322 174.819 176.117 0.040 0.000 1.060 151 I CA -0.523 60.844 61.300 0.112 0.000 1.071 151 I CB 1.664 39.784 38.000 0.201 0.000 1.216 151 I HN 0.048 nan 8.210 nan 0.000 0.442 152 H N 7.012 125.965 119.070 -0.194 0.000 3.123 152 H HA 0.393 4.918 4.556 -0.052 0.000 0.346 152 H C -2.957 172.294 175.328 -0.128 0.000 1.138 152 H CA -0.969 54.846 56.048 -0.389 0.000 1.273 152 H CB 3.111 32.761 29.762 -0.187 0.000 1.926 152 H HN 0.194 nan 8.280 nan 0.000 0.524 153 P HA 0.097 nan 4.420 nan 0.000 0.278 153 P C -0.476 176.887 177.300 0.106 0.000 1.238 153 P CA -0.307 62.736 63.100 -0.095 0.000 0.794 153 P CB 1.783 33.348 31.700 -0.225 0.000 0.955 154 V N 3.323 123.206 119.914 -0.051 0.000 2.834 154 V HA 0.134 4.224 4.120 -0.050 0.000 0.301 154 V C 0.126 176.037 176.094 -0.305 0.000 1.066 154 V CA -0.265 61.703 62.300 -0.554 0.000 1.052 154 V CB 0.800 31.995 31.823 -1.047 0.000 1.021 154 V HN 0.702 nan 8.190 nan 0.000 0.480 155 c N 5.861 124.230 118.600 -0.386 0.000 2.604 155 c HA 0.432 4.972 4.570 -0.050 0.000 0.396 155 c C 0.257 174.307 174.090 -0.067 0.000 1.282 155 c CA -0.878 55.280 56.329 -0.284 0.000 2.292 155 c CB -0.313 41.789 42.510 -0.681 0.000 2.633 155 c HN 0.704 nan 8.230 nan 0.000 0.620 156 L N 4.489 125.764 121.223 0.086 0.000 2.307 156 L HA 0.400 4.709 4.340 -0.050 0.000 0.282 156 L C -1.880 175.205 176.870 0.357 0.000 1.051 156 L CA -1.398 53.564 54.840 0.204 0.000 0.804 156 L CB 1.029 43.172 42.059 0.141 0.000 1.197 156 L HN 0.457 nan 8.230 nan 0.000 0.431 157 P HA 0.095 nan 4.420 nan 0.000 0.275 157 P C -1.357 176.015 177.300 0.120 0.000 1.227 157 P CA -0.459 62.721 63.100 0.134 0.000 0.781 157 P CB 0.693 32.407 31.700 0.024 0.000 0.906 158 D N 0.832 121.193 120.400 -0.064 0.000 2.383 158 D HA 0.155 4.764 4.640 -0.050 0.000 0.248 158 D C 1.483 177.505 176.300 -0.464 0.000 1.170 158 D CA -0.788 53.156 54.000 -0.093 0.000 0.977 158 D CB 0.768 41.514 40.800 -0.089 0.000 1.120 158 D HN 0.258 nan 8.370 nan 0.000 0.481 159 R N -0.326 119.858 120.500 -0.526 0.000 2.105 159 R HA -0.222 4.088 4.340 -0.050 0.000 0.239 159 R C 1.219 177.162 176.300 -0.596 0.000 1.135 159 R CA 1.579 57.134 56.100 -0.909 0.000 0.967 159 R CB -0.036 30.073 30.300 -0.319 0.000 0.861 159 R HN 0.508 nan 8.270 nan 0.000 0.442 160 E N -0.693 119.271 120.200 -0.394 0.000 2.112 160 E HA -0.054 4.265 4.350 -0.050 0.000 0.190 160 E C 1.927 178.303 176.600 -0.374 0.000 0.979 160 E CA 1.701 57.898 56.400 -0.338 0.000 0.814 160 E CB -0.215 29.308 29.700 -0.295 0.000 0.762 160 E HN 0.276 nan 8.360 nan 0.000 0.460 161 T N 0.554 114.859 114.554 -0.414 0.000 2.777 161 T HA -0.113 4.207 4.350 -0.050 0.000 0.266 161 T C 1.920 176.393 174.700 -0.378 0.000 1.040 161 T CA 1.272 63.118 62.100 -0.424 0.000 1.141 161 T CB -0.326 68.150 68.868 -0.653 0.000 0.868 161 T HN 0.269 nan 8.240 nan 0.000 0.444 162 A N 1.498 124.058 122.820 -0.433 0.000 1.877 162 A HA 0.143 4.432 4.320 -0.050 0.000 0.216 162 A C 2.637 180.042 177.584 -0.299 0.000 1.186 162 A CA 1.852 53.670 52.037 -0.364 0.000 0.620 162 A CB -1.111 17.601 19.000 -0.481 0.000 0.822 162 A HN 0.502 nan 8.150 nan 0.000 0.443 163 A N 0.259 122.892 122.820 -0.312 0.000 1.898 163 A HA -0.070 4.219 4.320 -0.050 0.000 0.216 163 A C 2.486 179.945 177.584 -0.209 0.000 1.181 163 A CA 2.280 54.180 52.037 -0.228 0.000 0.620 163 A CB -0.930 17.944 19.000 -0.210 0.000 0.819 163 A HN 0.908 nan 8.150 nan 0.000 0.442 164 S N -0.351 115.233 115.700 -0.194 0.000 2.402 164 S HA 0.029 4.468 4.470 -0.050 0.000 0.229 164 S C 1.654 176.189 174.600 -0.108 0.000 1.021 164 S CA 1.386 59.526 58.200 -0.099 0.000 0.974 164 S CB -0.380 62.822 63.200 0.003 0.000 0.800 164 S HN 0.431 nan 8.310 nan 0.000 0.484 165 L N -0.050 121.065 121.223 -0.180 0.000 2.515 165 L HA 0.389 4.698 4.340 -0.050 0.000 0.223 165 L C 0.548 177.258 176.870 -0.266 0.000 1.079 165 L CA 0.162 54.889 54.840 -0.189 0.000 0.857 165 L CB -0.043 41.855 42.059 -0.269 0.000 1.050 165 L HN 0.212 nan 8.230 nan 0.000 0.476 166 L N 2.073 123.100 121.223 -0.327 0.000 2.423 166 L HA 0.170 4.479 4.340 -0.050 0.000 0.249 166 L C -0.372 176.259 176.870 -0.398 0.000 1.276 166 L CA 0.258 54.861 54.840 -0.395 0.000 1.199 166 L CB -0.219 41.585 42.059 -0.425 0.000 1.407 166 L HN 0.285 nan 8.230 nan 0.000 0.410 167 Q N 1.191 120.693 119.800 -0.498 0.000 2.372 167 Q HA 0.578 4.887 4.340 -0.050 0.000 0.273 167 Q C -0.328 175.458 176.000 -0.356 0.000 1.078 167 Q CA -0.869 54.607 55.803 -0.546 0.000 0.806 167 Q CB 2.877 31.010 28.738 -1.009 0.000 1.332 167 Q HN 0.521 nan 8.270 nan 0.000 0.435 168 A N 0.697 123.388 122.820 -0.216 0.000 2.546 168 A HA 0.413 4.703 4.320 -0.050 0.000 0.243 168 A C 1.195 178.785 177.584 0.010 0.000 1.063 168 A CA 1.280 53.259 52.037 -0.097 0.000 0.757 168 A CB -0.620 18.331 19.000 -0.082 0.000 0.991 168 A HN 1.058 nan 8.150 nan 0.000 0.503 169 G N 0.840 109.682 108.800 0.070 0.000 2.317 169 G HA2 -0.234 3.696 3.960 -0.050 0.000 0.227 169 G HA3 -0.234 3.696 3.960 -0.050 0.000 0.227 169 G C 0.122 175.177 174.900 0.258 0.000 1.042 169 G CA 0.292 45.481 45.100 0.147 0.000 0.623 169 G HN 0.809 nan 8.290 nan 0.000 0.509 170 Y N 2.527 122.858 120.300 0.053 0.000 2.526 170 Y HA 0.476 4.996 4.550 -0.051 0.000 0.330 170 Y C 1.246 177.238 175.900 0.155 0.000 1.156 170 Y CA -0.305 57.898 58.100 0.171 0.000 1.419 170 Y CB 0.504 39.069 38.460 0.175 0.000 1.250 170 Y HN 0.169 nan 8.280 nan 0.000 0.540 171 K N 2.149 122.696 120.400 0.245 0.000 2.143 171 K HA 0.621 4.911 4.320 -0.050 0.000 0.272 171 K C 0.456 177.139 176.600 0.138 0.000 1.001 171 K CA -0.466 55.888 56.287 0.111 0.000 0.915 171 K CB 1.315 33.790 32.500 -0.043 0.000 1.047 171 K HN 0.851 nan 8.250 nan 0.000 0.458 172 G N 1.121 109.885 108.800 -0.060 0.000 3.108 172 G HA2 0.544 4.474 3.960 -0.050 0.000 0.268 172 G HA3 0.544 4.474 3.960 -0.050 0.000 0.268 172 G C -1.334 173.215 174.900 -0.584 0.000 1.361 172 G CA -0.620 44.166 45.100 -0.522 0.000 1.047 172 G HN 0.527 nan 8.290 nan 0.000 0.540 173 R N -0.786 119.331 120.500 -0.639 0.000 2.575 173 R HA 0.604 4.914 4.340 -0.050 0.000 0.293 173 R C -1.742 174.386 176.300 -0.287 0.000 0.983 173 R CA -0.426 55.495 56.100 -0.298 0.000 0.887 173 R CB 2.172 32.434 30.300 -0.062 0.000 1.184 173 R HN 0.349 nan 8.270 nan 0.000 0.445 174 V N 2.891 122.730 119.914 -0.126 0.000 2.628 174 V HA 0.578 4.668 4.120 -0.050 0.000 0.306 174 V C -0.291 175.798 176.094 -0.009 0.000 1.045 174 V CA -0.650 61.659 62.300 0.016 0.000 0.905 174 V CB 1.969 33.897 31.823 0.174 0.000 0.997 174 V HN 0.991 nan 8.190 nan 0.000 0.436 175 T N 0.308 114.853 114.554 -0.014 0.000 2.909 175 T HA 0.951 5.271 4.350 -0.050 0.000 0.299 175 T C -0.210 174.399 174.700 -0.151 0.000 1.073 175 T CA -0.317 61.708 62.100 -0.125 0.000 0.999 175 T CB 2.091 70.845 68.868 -0.189 0.000 1.098 175 T HN 1.443 nan 8.240 nan 0.000 0.477 176 G N -0.052 108.577 108.800 -0.286 0.000 2.328 176 G HA2 0.417 4.347 3.960 -0.050 0.000 0.295 176 G HA3 0.417 4.347 3.960 -0.050 0.000 0.295 176 G C -1.386 173.328 174.900 -0.309 0.000 1.413 176 G CA -0.867 44.059 45.100 -0.290 0.000 0.817 176 G HN 0.665 nan 8.290 nan 0.000 0.546 177 W N 1.222 122.544 121.300 0.037 0.000 3.067 177 W HA 0.413 5.045 4.660 -0.048 0.000 0.417 177 W C 0.937 177.479 176.519 0.037 0.000 1.029 177 W CA -0.181 57.177 57.345 0.021 0.000 1.992 177 W CB 0.881 30.353 29.460 0.020 0.000 1.122 177 W HN 0.791 nan 8.180 nan 0.000 0.681 178 G N 1.240 110.164 108.800 0.206 0.000 2.563 178 G HA2 0.065 3.995 3.960 -0.050 0.000 0.283 178 G HA3 0.065 3.995 3.960 -0.050 0.000 0.283 178 G C 0.217 175.188 174.900 0.118 0.000 1.309 178 G CA -0.579 44.617 45.100 0.160 0.000 1.022 178 G HN -0.113 nan 8.290 nan 0.000 0.501 179 N N -0.369 118.390 118.700 0.098 0.000 2.356 179 N HA -0.018 4.692 4.740 -0.050 0.000 0.252 179 N C 1.390 176.938 175.510 0.064 0.000 1.241 179 N CA -0.026 53.069 53.050 0.075 0.000 0.861 179 N CB 1.134 39.659 38.487 0.064 0.000 1.075 179 N HN 0.333 nan 8.380 nan 0.000 0.461 180 L N 0.757 122.012 121.223 0.054 0.000 2.395 180 L HA 0.035 4.345 4.340 -0.050 0.000 0.218 180 L C 0.605 177.499 176.870 0.040 0.000 1.130 180 L CA 1.061 55.928 54.840 0.044 0.000 0.826 180 L CB -0.085 41.997 42.059 0.038 0.000 0.941 180 L HN 0.345 nan 8.230 nan 0.000 0.451 181 K N -0.820 119.604 120.400 0.040 0.000 2.477 181 K HA 0.163 4.453 4.320 -0.050 0.000 0.255 181 K C 0.279 176.902 176.600 0.038 0.000 0.952 181 K CA -0.557 55.752 56.287 0.036 0.000 0.826 181 K CB 2.554 35.071 32.500 0.029 0.000 1.331 181 K HN -0.218 nan 8.250 nan 0.000 0.437 182 E N 0.700 120.922 120.200 0.036 0.000 2.085 182 E HA -0.141 4.179 4.350 -0.050 0.000 0.194 182 E C 0.191 176.810 176.600 0.031 0.000 0.994 182 E CA 1.744 58.166 56.400 0.037 0.000 0.801 182 E CB 0.340 30.061 29.700 0.035 0.000 0.743 182 E HN 0.681 nan 8.360 nan 0.000 0.453 186 Q N 0.203 120.031 119.800 0.047 0.000 2.306 186 Q HA 0.517 4.827 4.340 -0.050 0.000 0.265 186 Q C -2.415 173.624 176.000 0.064 0.000 1.022 186 Q CA -1.648 54.193 55.803 0.063 0.000 0.853 186 Q CB 2.830 31.606 28.738 0.065 0.000 1.327 186 Q HN 0.476 nan 8.270 nan 0.000 0.449 187 P HA 0.083 nan 4.420 nan 0.000 0.281 187 P C 0.177 177.528 177.300 0.085 0.000 1.249 187 P CA -0.226 62.920 63.100 0.077 0.000 0.810 187 P CB 1.089 32.838 31.700 0.082 0.000 1.008 188 S N 0.937 116.670 115.700 0.054 0.000 2.414 188 S HA 0.085 4.525 4.470 -0.050 0.000 0.227 188 S C 1.139 175.764 174.600 0.041 0.000 1.022 188 S CA 0.657 58.883 58.200 0.043 0.000 0.958 188 S CB -0.790 62.429 63.200 0.031 0.000 0.797 188 S HN 0.548 nan 8.310 nan 0.000 0.493 189 V N -1.716 118.204 119.914 0.011 0.000 3.141 189 V HA 0.721 4.811 4.120 -0.050 0.000 0.312 189 V C -0.345 175.692 176.094 -0.095 0.000 1.157 189 V CA -1.691 60.544 62.300 -0.109 0.000 1.041 189 V CB 1.226 32.773 31.823 -0.461 0.000 1.071 189 V HN 0.239 nan 8.190 nan 0.000 0.441 190 L N 2.540 123.610 121.223 -0.254 0.000 2.559 190 L HA 0.269 4.579 4.340 -0.050 0.000 0.282 190 L C 0.196 176.843 176.870 -0.371 0.000 1.232 190 L CA 1.230 55.701 54.840 -0.614 0.000 0.885 190 L CB -0.061 41.601 42.059 -0.662 0.000 1.131 190 L HN 0.848 nan 8.230 nan 0.000 0.498 191 Q N 3.724 123.320 119.800 -0.341 0.000 2.248 191 Q HA 0.634 4.943 4.340 -0.050 0.000 0.263 191 Q C -1.175 174.721 176.000 -0.172 0.000 1.007 191 Q CA -0.575 55.121 55.803 -0.178 0.000 0.877 191 Q CB 2.339 31.018 28.738 -0.098 0.000 1.315 191 Q HN 0.575 nan 8.270 nan 0.000 0.454 192 V N 0.944 120.795 119.914 -0.104 0.000 2.888 192 V HA 0.737 4.827 4.120 -0.050 0.000 0.309 192 V C -1.634 174.436 176.094 -0.039 0.000 1.114 192 V CA -0.643 61.603 62.300 -0.090 0.000 0.940 192 V CB 2.283 34.038 31.823 -0.112 0.000 1.021 192 V HN 0.521 nan 8.190 nan 0.000 0.426 193 V N 6.349 126.251 119.914 -0.019 0.000 2.851 193 V HA 0.657 4.747 4.120 -0.050 0.000 0.307 193 V C -1.171 174.927 176.094 0.007 0.000 1.129 193 V CA -0.675 61.636 62.300 0.020 0.000 0.932 193 V CB 2.598 34.459 31.823 0.062 0.000 1.024 193 V HN 0.987 nan 8.190 nan 0.000 0.426 194 N N 6.193 124.909 118.700 0.027 0.000 2.438 194 N HA 0.698 5.408 4.740 -0.050 0.000 0.282 194 N C -1.120 174.403 175.510 0.022 0.000 1.037 194 N CA -0.121 52.929 53.050 -0.001 0.000 0.942 194 N CB 1.756 40.248 38.487 0.008 0.000 1.136 194 N HN 0.601 nan 8.380 nan 0.000 0.481 195 L N 2.533 123.724 121.223 -0.053 0.000 2.422 195 L HA 0.517 4.827 4.340 -0.050 0.000 0.264 195 L C -2.464 174.345 176.870 -0.102 0.000 0.984 195 L CA -1.932 52.825 54.840 -0.138 0.000 0.819 195 L CB 3.166 45.230 42.059 0.008 0.000 1.330 195 L HN 0.262 nan 8.230 nan 0.000 0.410 196 P HA 0.253 nan 4.420 nan 0.000 0.280 196 P C -0.384 176.914 177.300 -0.003 0.000 1.244 196 P CA -0.213 62.828 63.100 -0.098 0.000 0.784 196 P CB 1.022 32.610 31.700 -0.186 0.000 0.913 197 I N 2.307 122.917 120.570 0.066 0.000 2.752 197 I HA 0.035 4.175 4.170 -0.050 0.000 0.287 197 I C 0.651 176.724 176.117 -0.073 0.000 1.188 197 I CA 0.145 61.438 61.300 -0.011 0.000 1.427 197 I CB 0.433 38.376 38.000 -0.095 0.000 1.365 197 I HN 0.068 nan 8.210 nan 0.000 0.585 198 V N 5.359 125.192 119.914 -0.135 0.000 2.667 198 V HA 0.204 4.294 4.120 -0.050 0.000 0.308 198 V C -0.118 175.866 176.094 -0.185 0.000 1.048 198 V CA -0.895 61.275 62.300 -0.217 0.000 0.928 198 V CB 1.802 33.342 31.823 -0.472 0.000 1.004 198 V HN 0.643 nan 8.190 nan 0.000 0.444 199 E N 2.482 122.590 120.200 -0.153 0.000 2.502 199 E HA 0.045 4.365 4.350 -0.050 0.000 0.261 199 E C 1.124 177.663 176.600 -0.101 0.000 0.974 199 E CA 0.244 56.581 56.400 -0.106 0.000 0.936 199 E CB 0.334 29.988 29.700 -0.077 0.000 0.926 199 E HN 0.397 nan 8.360 nan 0.000 0.459 200 R N 3.564 124.033 120.500 -0.052 0.000 2.105 200 R HA -0.123 4.186 4.340 -0.050 0.000 0.239 200 R C -0.834 175.471 176.300 0.008 0.000 1.135 200 R CA 1.353 57.449 56.100 -0.007 0.000 0.967 200 R CB -1.177 29.137 30.300 0.025 0.000 0.861 200 R HN 0.483 nan 8.270 nan 0.000 0.442 201 P HA -0.098 nan 4.420 nan 0.000 0.217 201 P C 1.428 178.735 177.300 0.012 0.000 1.150 201 P CA 1.006 64.114 63.100 0.014 0.000 0.832 201 P CB 0.025 31.730 31.700 0.008 0.000 0.787 202 V N -0.678 119.214 119.914 -0.038 0.000 2.358 202 V HA -0.260 3.830 4.120 -0.050 0.000 0.246 202 V C 2.554 178.603 176.094 -0.075 0.000 1.047 202 V CA 1.845 64.107 62.300 -0.063 0.000 1.035 202 V CB -1.554 30.177 31.823 -0.153 0.000 0.658 202 V HN 0.199 nan 8.190 nan 0.000 0.452 203 c N 0.062 118.585 118.600 -0.128 0.000 2.413 203 c HA -0.185 4.355 4.570 -0.050 0.000 0.277 203 c C 2.772 177.023 174.090 0.267 0.000 1.228 203 c CA 1.138 57.472 56.329 0.008 0.000 1.731 203 c CB -1.009 41.487 42.510 -0.023 0.000 2.042 203 c HN 0.533 nan 8.230 nan 0.000 0.468 204 K N 0.457 120.968 120.400 0.185 0.000 2.097 204 K HA -0.136 4.154 4.320 -0.050 0.000 0.206 204 K C 1.219 177.913 176.600 0.156 0.000 1.049 204 K CA 1.443 57.837 56.287 0.178 0.000 0.933 204 K CB -0.256 32.314 32.500 0.116 0.000 0.717 204 K HN 0.470 nan 8.250 nan 0.000 0.442 205 D N -0.156 120.326 120.400 0.136 0.000 2.355 205 D HA -0.051 4.559 4.640 -0.050 0.000 0.218 205 D C 1.515 177.912 176.300 0.163 0.000 1.004 205 D CA 0.663 54.737 54.000 0.124 0.000 0.880 205 D CB 0.236 41.094 40.800 0.096 0.000 0.911 205 D HN 0.158 nan 8.370 nan 0.000 0.528 206 S N -1.597 114.245 115.700 0.236 0.000 2.575 206 S HA 0.092 4.531 4.470 -0.050 0.000 0.215 206 S C 0.849 175.596 174.600 0.245 0.000 0.966 206 S CA -0.169 58.200 58.200 0.283 0.000 0.911 206 S CB 0.553 64.041 63.200 0.481 0.000 0.780 206 S HN 0.052 nan 8.310 nan 0.000 0.514 207 T N 0.063 114.745 114.554 0.214 0.000 2.868 207 T HA 0.474 4.793 4.350 -0.050 0.000 0.306 207 T C -0.129 174.631 174.700 0.100 0.000 1.224 207 T CA -0.800 61.404 62.100 0.174 0.000 1.012 207 T CB 1.585 70.592 68.868 0.232 0.000 1.221 207 T HN 0.133 nan 8.240 nan 0.000 0.499 208 R N 1.220 121.753 120.500 0.055 0.000 2.280 208 R HA 0.271 4.581 4.340 -0.050 0.000 0.195 208 R C 0.621 176.898 176.300 -0.038 0.000 0.935 208 R CA -0.031 56.075 56.100 0.010 0.000 1.033 208 R CB 0.119 30.417 30.300 -0.003 0.000 0.964 208 R HN 0.455 nan 8.270 nan 0.000 0.489 209 I N 1.986 122.512 120.570 -0.073 0.000 2.634 209 I HA 0.020 4.160 4.170 -0.050 0.000 0.284 209 I C 0.819 176.871 176.117 -0.108 0.000 1.124 209 I CA -0.151 61.035 61.300 -0.191 0.000 1.417 209 I CB 0.459 38.176 38.000 -0.472 0.000 1.396 209 I HN 0.015 nan 8.210 nan 0.000 0.571 210 R N 5.954 126.379 120.500 -0.124 0.000 2.288 210 R HA 0.241 4.551 4.340 -0.050 0.000 0.330 210 R C -0.659 175.622 176.300 -0.031 0.000 1.069 210 R CA -0.529 55.533 56.100 -0.063 0.000 0.941 210 R CB 0.273 30.528 30.300 -0.075 0.000 0.998 210 R HN 0.354 nan 8.270 nan 0.000 0.452 211 I N 4.109 124.707 120.570 0.045 0.000 2.472 211 I HA 0.163 4.303 4.170 -0.050 0.000 0.290 211 I C 1.056 177.236 176.117 0.106 0.000 1.016 211 I CA -0.139 61.238 61.300 0.128 0.000 1.348 211 I CB 1.145 39.277 38.000 0.219 0.000 1.417 211 I HN 0.700 nan 8.210 nan 0.000 0.521 212 T N 0.050 114.679 114.554 0.125 0.000 2.927 212 T HA 0.376 4.696 4.350 -0.050 0.000 0.286 212 T C 0.529 175.298 174.700 0.115 0.000 1.040 212 T CA -0.628 61.523 62.100 0.085 0.000 1.010 212 T CB 1.700 70.596 68.868 0.046 0.000 1.177 212 T HN 0.416 nan 8.240 nan 0.000 0.546 213 D N 0.405 120.847 120.400 0.069 0.000 2.350 213 D HA -0.011 4.599 4.640 -0.050 0.000 0.216 213 D C 1.092 177.427 176.300 0.059 0.000 0.968 213 D CA 0.590 54.627 54.000 0.061 0.000 0.894 213 D CB -0.136 40.665 40.800 0.002 0.000 0.909 213 D HN 0.466 nan 8.370 nan 0.000 0.520 214 N N -0.038 118.704 118.700 0.071 0.000 2.370 214 N HA 0.059 4.769 4.740 -0.050 0.000 0.198 214 N C 0.202 175.853 175.510 0.236 0.000 1.156 214 N CA 0.252 53.364 53.050 0.103 0.000 0.839 214 N CB 0.467 38.971 38.487 0.028 0.000 0.989 214 N HN 0.291 nan 8.380 nan 0.000 0.468 215 M N 0.197 119.965 119.600 0.280 0.000 2.591 215 M HA 0.469 4.919 4.480 -0.050 0.000 0.306 215 M C -1.033 175.476 176.300 0.349 0.000 1.190 215 M CA -1.058 54.413 55.300 0.285 0.000 0.889 215 M CB 2.427 35.233 32.600 0.343 0.000 1.728 215 M HN -0.065 nan 8.290 nan 0.000 0.458 216 F N 0.120 120.133 119.950 0.104 0.000 2.629 216 F HA 0.902 5.399 4.527 -0.051 0.000 0.316 216 F C -0.951 174.697 175.800 -0.254 0.000 1.081 216 F CA -1.426 56.535 58.000 -0.065 0.000 0.954 216 F CB 0.889 39.787 39.000 -0.171 0.000 1.337 216 F HN 0.822 nan 8.300 nan 0.000 0.474 217 c N 1.844 120.278 118.600 -0.278 0.000 2.667 217 c HA 1.038 5.578 4.570 -0.050 0.000 0.323 217 c C -0.485 173.486 174.090 -0.198 0.000 1.214 217 c CA 0.078 56.036 56.329 -0.619 0.000 1.721 217 c CB 0.718 42.387 42.510 -1.401 0.000 2.275 217 c HN 1.581 nan 8.230 nan 0.000 0.491 218 A N 1.394 124.164 122.820 -0.083 0.000 2.606 218 A HA 1.045 5.335 4.320 -0.050 0.000 0.293 218 A C -0.178 177.508 177.584 0.171 0.000 1.082 218 A CA 0.234 52.301 52.037 0.051 0.000 0.685 218 A CB 1.139 20.192 19.000 0.089 0.000 1.284 218 A HN 3.078 nan 8.150 nan 0.000 0.408 219 G N -0.985 107.882 108.800 0.110 0.000 2.326 219 G HA2 0.425 4.354 3.960 -0.050 0.000 0.413 219 G HA3 0.425 4.354 3.960 -0.050 0.000 0.413 219 G C -1.311 173.643 174.900 0.091 0.000 1.444 219 G CA -0.921 44.253 45.100 0.122 0.000 1.002 219 G HN 0.987 nan 8.290 nan 0.000 0.649 220 Y N 0.883 121.296 120.300 0.188 0.000 2.301 220 Y HA 0.507 5.026 4.550 -0.051 0.000 0.328 220 Y C 1.444 177.457 175.900 0.187 0.000 1.242 220 Y CA -0.034 58.163 58.100 0.162 0.000 1.323 220 Y CB 1.026 39.538 38.460 0.087 0.000 1.266 220 Y HN 0.440 nan 8.280 nan 0.000 0.527 221 K N 3.281 123.904 120.400 0.370 0.000 2.126 221 K HA 0.140 4.429 4.320 -0.050 0.000 0.257 221 K C -1.801 174.895 176.600 0.160 0.000 1.007 221 K CA -1.456 54.996 56.287 0.276 0.000 0.928 221 K CB 0.308 32.957 32.500 0.249 0.000 1.013 221 K HN 0.322 nan 8.250 nan 0.000 0.473 222 P HA -0.223 nan 4.420 nan 0.000 0.216 222 P C 0.480 177.812 177.300 0.053 0.000 1.150 222 P CA 1.419 64.552 63.100 0.056 0.000 0.843 222 P CB 0.085 31.811 31.700 0.043 0.000 0.787 223 D N -0.607 119.834 120.400 0.068 0.000 2.347 223 D HA -0.116 4.493 4.640 -0.050 0.000 0.213 223 D C 1.333 177.662 176.300 0.048 0.000 0.985 223 D CA 0.748 54.779 54.000 0.052 0.000 0.879 223 D CB -0.808 40.025 40.800 0.054 0.000 0.919 223 D HN 0.229 nan 8.370 nan 0.000 0.526 224 E N -0.151 120.092 120.200 0.070 0.000 2.435 224 E HA 0.172 4.492 4.350 -0.050 0.000 0.195 224 E C 1.542 178.121 176.600 -0.035 0.000 1.029 224 E CA 0.474 56.909 56.400 0.058 0.000 0.865 224 E CB 0.129 29.931 29.700 0.171 0.000 0.833 224 E HN 0.469 nan 8.360 nan 0.000 0.510 225 G N 1.820 110.596 108.800 -0.041 0.000 2.900 225 G HA2 -0.341 3.589 3.960 -0.050 0.000 0.223 225 G HA3 -0.341 3.589 3.960 -0.050 0.000 0.223 225 G C 0.423 175.226 174.900 -0.161 0.000 1.293 225 G CA 0.322 45.372 45.100 -0.083 0.000 0.792 225 G HN 0.189 nan 8.290 nan 0.000 0.527 226 K N 1.452 121.643 120.400 -0.348 0.000 2.319 226 K HA 0.478 4.768 4.320 -0.050 0.000 0.265 226 K C 0.847 177.213 176.600 -0.390 0.000 1.000 226 K CA 0.208 56.165 56.287 -0.550 0.000 0.943 226 K CB 0.445 32.260 32.500 -1.141 0.000 0.950 226 K HN 0.469 nan 8.250 nan 0.000 0.485 227 R N -0.277 120.123 120.500 -0.167 0.000 2.960 227 R HA 0.690 5.000 4.340 -0.050 0.000 0.249 227 R C -0.421 175.997 176.300 0.197 0.000 1.192 227 R CA -1.080 55.054 56.100 0.058 0.000 1.035 227 R CB 1.847 32.160 30.300 0.023 0.000 1.234 227 R HN 0.814 nan 8.270 nan 0.000 0.493 228 G N 0.663 109.569 108.800 0.178 0.000 2.379 228 G HA2 0.228 4.157 3.960 -0.050 0.000 0.609 228 G HA3 0.228 4.157 3.960 -0.050 0.000 0.609 228 G C -2.037 172.952 174.900 0.150 0.000 1.484 228 G CA -0.706 44.489 45.100 0.159 0.000 0.921 228 G HN 0.547 nan 8.290 nan 0.000 0.658 229 D N -0.772 119.701 120.400 0.122 0.000 2.683 229 D HA 0.733 5.343 4.640 -0.050 0.000 0.246 229 D C 0.392 176.763 176.300 0.119 0.000 1.238 229 D CA 0.680 54.753 54.000 0.122 0.000 0.759 229 D CB 1.752 42.601 40.800 0.083 0.000 1.349 229 D HN 1.147 nan 8.370 nan 0.000 0.426 230 A N 0.281 123.183 122.820 0.137 0.000 2.280 230 A HA 0.704 4.994 4.320 -0.050 0.000 0.268 230 A C 0.065 177.699 177.584 0.084 0.000 1.111 230 A CA -0.114 51.992 52.037 0.116 0.000 0.814 230 A CB 0.604 19.683 19.000 0.133 0.000 1.093 230 A HN 0.671 nan 8.150 nan 0.000 0.498 231 c N -1.406 117.248 118.600 0.089 0.000 3.293 231 c HA 0.507 5.047 4.570 -0.050 0.000 0.362 231 c C -0.134 174.022 174.090 0.109 0.000 1.539 231 c CA -0.535 55.848 56.329 0.089 0.000 1.201 231 c CB 0.840 43.397 42.510 0.078 0.000 1.770 231 c HN 1.054 nan 8.230 nan 0.000 0.440 232 E N 0.280 120.545 120.200 0.108 0.000 2.608 232 E HA 0.318 4.638 4.350 -0.050 0.000 0.259 232 E C 1.093 177.771 176.600 0.130 0.000 0.951 232 E CA 1.681 58.155 56.400 0.123 0.000 0.945 232 E CB 0.018 29.772 29.700 0.091 0.000 0.916 232 E HN 1.461 nan 8.360 nan 0.000 0.477 233 G N 4.485 113.380 108.800 0.158 0.000 2.258 233 G HA2 -0.248 3.682 3.960 -0.050 0.000 0.233 233 G HA3 -0.248 3.682 3.960 -0.050 0.000 0.233 233 G C 0.650 175.663 174.900 0.189 0.000 1.006 233 G CA 0.279 45.480 45.100 0.168 0.000 0.620 233 G HN 0.672 nan 8.290 nan 0.000 0.511 234 D N 1.171 121.672 120.400 0.169 0.000 2.348 234 D HA 0.186 4.796 4.640 -0.050 0.000 0.211 234 D C 1.377 177.777 176.300 0.167 0.000 0.998 234 D CA 0.751 54.846 54.000 0.159 0.000 0.873 234 D CB 0.042 40.920 40.800 0.130 0.000 0.925 234 D HN 0.376 nan 8.370 nan 0.000 0.524 235 S N -0.364 115.447 115.700 0.186 0.000 2.599 235 S HA 0.237 4.677 4.470 -0.050 0.000 0.303 235 S C 1.585 176.249 174.600 0.106 0.000 1.267 235 S CA 0.898 59.207 58.200 0.182 0.000 1.055 235 S CB 0.735 64.100 63.200 0.276 0.000 0.790 235 S HN 0.492 nan 8.310 nan 0.000 0.500 236 G N 2.174 111.021 108.800 0.080 0.000 2.225 236 G HA2 -0.189 3.741 3.960 -0.050 0.000 0.254 236 G HA3 -0.189 3.741 3.960 -0.050 0.000 0.254 236 G C 0.413 175.402 174.900 0.148 0.000 0.988 236 G CA -0.024 45.122 45.100 0.076 0.000 0.625 236 G HN 1.137 nan 8.290 nan 0.000 0.527 237 G N 0.611 109.513 108.800 0.171 0.000 2.599 237 G HA2 0.624 4.554 3.960 -0.050 0.000 0.264 237 G HA3 0.624 4.554 3.960 -0.050 0.000 0.264 237 G C -2.164 172.870 174.900 0.224 0.000 1.200 237 G CA -0.383 44.828 45.100 0.185 0.000 0.896 237 G HN 0.326 nan 8.290 nan 0.000 0.536 238 P HA 0.278 nan 4.420 nan 0.000 0.288 238 P C -1.364 176.100 177.300 0.272 0.000 1.267 238 P CA -0.527 62.720 63.100 0.246 0.000 0.815 238 P CB 1.396 33.225 31.700 0.214 0.000 0.989 239 F N 4.993 125.029 119.950 0.144 0.000 2.361 239 F HA 0.390 4.888 4.527 -0.050 0.000 0.364 239 F C -0.306 175.564 175.800 0.116 0.000 1.120 239 F CA -0.550 57.489 58.000 0.065 0.000 1.102 239 F CB 0.719 39.648 39.000 -0.119 0.000 1.183 239 F HN 0.170 nan 8.300 nan 0.000 0.476 240 V N 4.420 124.292 119.914 -0.071 0.000 2.919 240 V HA 0.702 4.792 4.120 -0.050 0.000 0.316 240 V C -0.708 175.462 176.094 0.128 0.000 1.077 240 V CA -0.968 61.404 62.300 0.121 0.000 0.977 240 V CB 2.088 34.036 31.823 0.207 0.000 1.039 240 V HN 0.826 nan 8.190 nan 0.000 0.441 241 M N 2.601 122.353 119.600 0.253 0.000 2.446 241 M HA 0.527 4.977 4.480 -0.050 0.000 0.294 241 M C -0.894 175.399 176.300 -0.012 0.000 1.158 241 M CA -0.550 54.842 55.300 0.153 0.000 0.899 241 M CB 2.731 35.379 32.600 0.080 0.000 1.687 241 M HN 0.791 nan 8.290 nan 0.000 0.455 242 K N 1.778 121.945 120.400 -0.388 0.000 2.264 242 K HA 0.336 4.626 4.320 -0.050 0.000 0.277 242 K C -0.307 176.118 176.600 -0.292 0.000 1.067 242 K CA -0.118 55.683 56.287 -0.810 0.000 0.900 242 K CB 1.197 32.756 32.500 -1.569 0.000 1.124 242 K HN 0.699 nan 8.250 nan 0.000 0.469 243 S N 5.300 120.918 115.700 -0.137 0.000 2.525 243 S HA 0.101 4.541 4.470 -0.050 0.000 0.285 243 S C -1.368 173.135 174.600 -0.161 0.000 1.283 243 S CA -1.243 56.918 58.200 -0.065 0.000 1.072 243 S CB 0.664 63.978 63.200 0.190 0.000 0.867 243 S HN 0.592 nan 8.310 nan 0.000 0.492 244 P HA 0.054 nan 4.420 nan 0.000 0.241 244 P C 0.646 177.695 177.300 -0.418 0.000 1.191 244 P CA 0.619 63.485 63.100 -0.389 0.000 0.771 244 P CB -0.045 31.371 31.700 -0.472 0.000 0.929 245 F N 1.759 121.679 119.950 -0.049 0.000 2.219 245 F HA 0.071 4.568 4.527 -0.050 0.000 0.294 245 F C 1.960 177.751 175.800 -0.014 0.000 1.086 245 F CA 1.235 59.213 58.000 -0.037 0.000 1.330 245 F CB -0.995 37.973 39.000 -0.055 0.000 1.047 245 F HN 0.087 nan 8.300 nan 0.000 0.495 246 N N -1.488 117.314 118.700 0.169 0.000 2.143 246 N HA 0.101 4.811 4.740 -0.050 0.000 0.229 246 N C -0.308 175.237 175.510 0.060 0.000 1.294 246 N CA 0.057 53.178 53.050 0.118 0.000 0.883 246 N CB -0.219 38.359 38.487 0.151 0.000 1.148 246 N HN 0.143 nan 8.380 nan 0.000 0.511 247 N N 0.396 119.098 118.700 0.003 0.000 2.693 247 N HA -0.188 4.522 4.740 -0.050 0.000 0.249 247 N C -1.033 174.429 175.510 -0.079 0.000 1.119 247 N CA 0.461 53.472 53.050 -0.065 0.000 0.717 247 N CB -0.571 37.900 38.487 -0.027 0.000 1.071 247 N HN 0.464 nan 8.380 nan 0.000 0.555 248 R N -0.385 120.082 120.500 -0.055 0.000 2.604 248 R HA 0.351 4.661 4.340 -0.050 0.000 0.287 248 R C -0.707 175.465 176.300 -0.214 0.000 0.970 248 R CA -0.579 55.467 56.100 -0.091 0.000 0.946 248 R CB 0.843 31.052 30.300 -0.153 0.000 1.127 248 R HN 0.100 nan 8.270 nan 0.000 0.473 249 W N 1.903 123.088 121.300 -0.193 0.000 2.316 249 W HA 0.260 4.894 4.660 -0.044 0.000 0.311 249 W C -0.403 175.796 176.519 -0.532 0.000 1.217 249 W CA 0.105 57.303 57.345 -0.245 0.000 1.199 249 W CB 0.451 29.750 29.460 -0.268 0.000 1.202 249 W HN 0.395 nan 8.180 nan 0.000 0.528 250 Y N 1.192 121.507 120.300 0.024 0.000 2.446 250 Y HA 0.225 4.746 4.550 -0.049 0.000 0.345 250 Y C 0.082 175.977 175.900 -0.008 0.000 0.984 250 Y CA -1.363 56.719 58.100 -0.031 0.000 1.058 250 Y CB 1.916 40.365 38.460 -0.017 0.000 1.220 250 Y HN 0.313 nan 8.280 nan 0.000 0.455 251 Q N 3.359 123.232 119.800 0.121 0.000 2.349 251 Q HA 0.240 4.550 4.340 -0.050 0.000 0.254 251 Q C -0.161 175.981 176.000 0.237 0.000 0.980 251 Q CA -0.477 55.410 55.803 0.140 0.000 0.924 251 Q CB 0.675 29.451 28.738 0.064 0.000 1.209 251 Q HN 0.751 nan 8.270 nan 0.000 0.445 252 M N 1.954 121.736 119.600 0.304 0.000 2.486 252 M HA 0.295 4.745 4.480 -0.050 0.000 0.264 252 M C 0.714 177.243 176.300 0.381 0.000 1.125 252 M CA 0.506 55.965 55.300 0.266 0.000 1.144 252 M CB 0.067 32.760 32.600 0.155 0.000 1.353 252 M HN 0.555 nan 8.290 nan 0.000 0.466 253 G N 0.288 109.375 108.800 0.479 0.000 2.642 253 G HA2 0.747 4.676 3.960 -0.050 0.000 0.293 253 G HA3 0.747 4.676 3.960 -0.050 0.000 0.293 253 G C -1.425 173.685 174.900 0.350 0.000 1.341 253 G CA -0.578 44.760 45.100 0.397 0.000 0.916 253 G HN 0.130 nan 8.290 nan 0.000 0.474 254 I N 0.631 121.374 120.570 0.289 0.000 2.465 254 I HA 0.246 4.386 4.170 -0.050 0.000 0.291 254 I C 0.013 176.285 176.117 0.259 0.000 1.014 254 I CA -1.070 60.392 61.300 0.269 0.000 1.093 254 I CB 2.368 40.485 38.000 0.195 0.000 1.267 254 I HN 0.126 nan 8.210 nan 0.000 0.431 255 V N 5.202 125.280 119.914 0.273 0.000 2.475 255 V HA -0.057 4.033 4.120 -0.050 0.000 0.292 255 V C 0.868 176.997 176.094 0.058 0.000 1.003 255 V CA 0.792 63.141 62.300 0.081 0.000 1.120 255 V CB 0.553 32.467 31.823 0.152 0.000 0.937 255 V HN 0.981 nan 8.190 nan 0.000 0.476 256 S N 5.341 121.001 115.700 -0.068 0.000 2.998 256 S HA 0.356 4.796 4.470 -0.050 0.000 0.208 256 S C 0.018 174.772 174.600 0.256 0.000 0.876 256 S CA -0.021 58.299 58.200 0.201 0.000 0.836 256 S CB 0.522 63.843 63.200 0.200 0.000 0.817 256 S HN 0.867 nan 8.310 nan 0.000 0.631 257 W N 0.004 121.259 121.300 -0.076 0.000 2.988 257 W HA 0.678 5.307 4.660 -0.051 0.000 0.355 257 W C -0.575 175.943 176.519 -0.002 0.000 1.233 257 W CA -0.674 56.624 57.345 -0.077 0.000 1.176 257 W CB 0.448 29.823 29.460 -0.142 0.000 1.477 257 W HN 0.589 nan 8.180 nan 0.000 0.582 258 G N 0.395 109.383 108.800 0.314 0.000 2.519 258 G HA2 0.411 4.340 3.960 -0.050 0.000 0.292 258 G HA3 0.411 4.340 3.960 -0.050 0.000 0.292 258 G C -2.224 172.841 174.900 0.276 0.000 1.507 258 G CA -0.953 44.277 45.100 0.217 0.000 0.806 258 G HN 0.415 nan 8.290 nan 0.000 0.523 259 E N 0.746 121.088 120.200 0.237 0.000 2.055 259 E HA 0.497 4.817 4.350 -0.050 0.000 0.274 259 E C 0.888 177.557 176.600 0.116 0.000 0.949 259 E CA 0.318 56.825 56.400 0.180 0.000 0.775 259 E CB 1.475 31.283 29.700 0.180 0.000 1.097 259 E HN 1.417 nan 8.360 nan 0.000 0.404 260 G N 2.391 111.250 108.800 0.100 0.000 2.601 260 G HA2 -0.295 3.635 3.960 -0.050 0.000 0.261 260 G HA3 -0.295 3.635 3.960 -0.050 0.000 0.261 260 G C -0.439 174.502 174.900 0.069 0.000 1.289 260 G CA -0.237 44.906 45.100 0.073 0.000 0.920 260 G HN 0.655 nan 8.290 nan 0.000 0.571 261 c N -0.962 117.669 118.600 0.052 0.000 2.516 261 c HA 0.647 5.187 4.570 -0.050 0.000 0.338 261 c C 0.325 174.436 174.090 0.036 0.000 1.132 261 c CA 0.748 57.106 56.329 0.048 0.000 1.310 261 c CB 1.083 43.625 42.510 0.055 0.000 1.898 261 c HN 1.459 nan 8.230 nan 0.000 0.452 262 D N 1.397 121.815 120.400 0.029 0.000 2.870 262 D HA -0.170 4.440 4.640 -0.050 0.000 0.228 262 D C 0.239 176.540 176.300 0.001 0.000 1.147 262 D CA 0.922 54.935 54.000 0.021 0.000 0.757 262 D CB -0.462 40.360 40.800 0.038 0.000 1.091 262 D HN 0.710 nan 8.370 nan 0.000 0.429 263 R N 0.742 121.234 120.500 -0.013 0.000 2.438 263 R HA 0.234 4.543 4.340 -0.050 0.000 0.287 263 R C 0.013 176.276 176.300 -0.062 0.000 1.077 263 R CA -0.583 55.505 56.100 -0.021 0.000 1.034 263 R CB 0.438 30.734 30.300 -0.006 0.000 0.993 263 R HN 0.163 nan 8.270 nan 0.000 0.459 264 D N 0.914 121.288 120.400 -0.043 0.000 2.488 264 D HA 0.055 4.665 4.640 -0.050 0.000 0.238 264 D C 1.383 177.633 176.300 -0.083 0.000 1.138 264 D CA 1.587 55.554 54.000 -0.055 0.000 0.873 264 D CB 0.673 41.464 40.800 -0.016 0.000 1.183 264 D HN 0.764 nan 8.370 nan 0.000 0.458 265 G N 1.386 110.103 108.800 -0.137 0.000 2.184 265 G HA2 -0.267 3.663 3.960 -0.050 0.000 0.264 265 G HA3 -0.267 3.663 3.960 -0.050 0.000 0.264 265 G C 0.372 175.135 174.900 -0.229 0.000 0.975 265 G CA 0.390 45.420 45.100 -0.117 0.000 0.642 265 G HN 0.423 nan 8.290 nan 0.000 0.536 266 K N -0.567 119.615 120.400 -0.364 0.000 2.221 266 K HA 0.775 5.065 4.320 -0.050 0.000 0.243 266 K C -0.745 175.436 176.600 -0.697 0.000 0.968 266 K CA -0.675 55.434 56.287 -0.296 0.000 0.846 266 K CB 1.492 33.957 32.500 -0.059 0.000 1.141 266 K HN 0.221 nan 8.250 nan 0.000 0.434 267 Y N -1.504 118.825 120.300 0.047 0.000 2.576 267 Y HA 0.448 4.968 4.550 -0.051 0.000 0.346 267 Y C 0.780 176.586 175.900 -0.155 0.000 1.018 267 Y CA -1.159 56.891 58.100 -0.084 0.000 1.050 267 Y CB 1.996 40.319 38.460 -0.229 0.000 1.280 267 Y HN 0.681 nan 8.280 nan 0.000 0.474 268 G N 1.068 109.837 108.800 -0.051 0.000 2.372 268 G HA2 0.483 4.412 3.960 -0.050 0.000 0.283 268 G HA3 0.483 4.412 3.960 -0.050 0.000 0.283 268 G C -1.482 173.029 174.900 -0.648 0.000 1.177 268 G CA -0.163 44.788 45.100 -0.249 0.000 0.842 268 G HN 0.322 nan 8.290 nan 0.000 0.503 269 F N 0.497 119.874 119.950 -0.956 0.000 2.450 269 F HA 0.579 5.075 4.527 -0.051 0.000 0.332 269 F C -0.415 174.657 175.800 -1.214 0.000 1.093 269 F CA -0.370 56.976 58.000 -1.090 0.000 1.003 269 F CB 2.058 39.980 39.000 -1.797 0.000 1.151 269 F HN 0.335 nan 8.300 nan 0.000 0.474 270 Y N -0.100 119.819 120.300 -0.635 0.000 2.477 270 Y HA 0.376 4.895 4.550 -0.052 0.000 0.347 270 Y C 0.091 175.715 175.900 -0.460 0.000 0.981 270 Y CA -1.384 56.325 58.100 -0.651 0.000 1.033 270 Y CB 1.708 39.408 38.460 -1.265 0.000 1.245 270 Y HN 0.411 nan 8.280 nan 0.000 0.455 271 T N 2.704 117.250 114.554 -0.013 0.000 2.888 271 T HA -0.051 4.269 4.350 -0.050 0.000 0.301 271 T C -0.213 174.614 174.700 0.212 0.000 1.001 271 T CA 0.039 62.211 62.100 0.120 0.000 1.147 271 T CB -0.140 68.819 68.868 0.151 0.000 0.931 271 T HN 0.459 nan 8.240 nan 0.000 0.541 272 H N 4.313 123.506 119.070 0.205 0.000 3.067 272 H HA 0.198 4.724 4.556 -0.050 0.000 0.265 272 H C 0.958 176.433 175.328 0.245 0.000 1.234 272 H CA -0.624 55.623 56.048 0.331 0.000 1.452 272 H CB -0.078 29.864 29.762 0.300 0.000 1.527 272 H HN 0.384 nan 8.280 nan 0.000 0.486 273 V N 5.913 126.091 119.914 0.441 0.000 2.343 273 V HA -0.276 3.814 4.120 -0.050 0.000 0.247 273 V C 2.202 178.498 176.094 0.337 0.000 1.051 273 V CA 1.838 64.344 62.300 0.343 0.000 1.036 273 V CB -0.883 31.117 31.823 0.296 0.000 0.654 273 V HN 0.602 nan 8.190 nan 0.000 0.451 274 F N 1.421 121.580 119.950 0.348 0.000 2.134 274 F HA -0.151 4.345 4.527 -0.051 0.000 0.299 274 F C 2.560 178.460 175.800 0.166 0.000 1.097 274 F CA 1.619 59.763 58.000 0.239 0.000 1.264 274 F CB -0.360 38.770 39.000 0.218 0.000 1.001 274 F HN -0.034 nan 8.300 nan 0.000 0.479 275 R N 0.276 120.712 120.500 -0.106 0.000 2.193 275 R HA -0.068 4.241 4.340 -0.050 0.000 0.229 275 R C 1.608 177.783 176.300 -0.208 0.000 1.110 275 R CA 1.186 57.084 56.100 -0.336 0.000 0.988 275 R CB -0.555 29.526 30.300 -0.366 0.000 0.871 275 R HN 0.386 nan 8.270 nan 0.000 0.458 276 L N -0.071 121.123 121.223 -0.049 0.000 2.769 276 L HA 0.162 4.472 4.340 -0.050 0.000 0.240 276 L C 1.969 178.922 176.870 0.138 0.000 1.163 276 L CA -0.055 54.843 54.840 0.096 0.000 0.962 276 L CB 0.156 42.321 42.059 0.177 0.000 1.258 276 L HN -0.032 nan 8.230 nan 0.000 0.513 277 K N 0.794 121.163 120.400 -0.052 0.000 2.155 277 K HA -0.092 4.198 4.320 -0.050 0.000 0.203 277 K C 1.884 178.468 176.600 -0.027 0.000 1.052 277 K CA 0.901 57.175 56.287 -0.022 0.000 0.948 277 K CB 0.275 32.731 32.500 -0.072 0.000 0.728 277 K HN 0.191 nan 8.250 nan 0.000 0.448 278 K N -0.351 120.018 120.400 -0.052 0.000 2.063 278 K HA -0.218 4.072 4.320 -0.050 0.000 0.208 278 K C 1.823 178.432 176.600 0.016 0.000 1.048 278 K CA 1.824 58.096 56.287 -0.025 0.000 0.928 278 K CB -0.292 32.196 32.500 -0.020 0.000 0.713 278 K HN 0.322 nan 8.250 nan 0.000 0.442 279 W N 1.917 123.174 121.300 -0.071 0.000 2.358 279 W HA -0.134 4.495 4.660 -0.052 0.000 0.303 279 W C 1.596 178.040 176.519 -0.125 0.000 1.208 279 W CA 1.192 58.479 57.345 -0.097 0.000 1.274 279 W CB -0.271 29.139 29.460 -0.083 0.000 1.138 279 W HN -0.080 nan 8.180 nan 0.000 0.515 280 I N 0.522 121.006 120.570 -0.144 0.000 2.163 280 I HA -0.362 3.778 4.170 -0.050 0.000 0.243 280 I C 2.480 178.273 176.117 -0.540 0.000 1.085 280 I CA 1.935 62.972 61.300 -0.438 0.000 1.347 280 I CB -0.766 37.167 38.000 -0.111 0.000 1.044 280 I HN 0.077 nan 8.210 nan 0.000 0.408 281 Q N 1.150 120.751 119.800 -0.331 0.000 2.123 281 Q HA -0.179 4.131 4.340 -0.050 0.000 0.199 281 Q C 2.098 177.890 176.000 -0.347 0.000 0.966 281 Q CA 1.554 57.176 55.803 -0.301 0.000 0.845 281 Q CB -0.140 28.498 28.738 -0.166 0.000 0.907 281 Q HN 0.253 nan 8.270 nan 0.000 0.439 282 K N -0.822 119.368 120.400 -0.351 0.000 2.032 282 K HA -0.127 4.162 4.320 -0.050 0.000 0.209 282 K C 1.818 178.153 176.600 -0.441 0.000 1.048 282 K CA 1.551 57.645 56.287 -0.323 0.000 0.927 282 K CB -0.077 32.268 32.500 -0.258 0.000 0.712 282 K HN 0.135 nan 8.250 nan 0.000 0.441 283 V N 1.415 120.897 119.914 -0.719 0.000 2.358 283 V HA -0.243 3.847 4.120 -0.050 0.000 0.246 283 V C 2.237 177.861 176.094 -0.782 0.000 1.047 283 V CA 1.610 63.413 62.300 -0.829 0.000 1.035 283 V CB -0.270 30.820 31.823 -1.223 0.000 0.658 283 V HN 0.305 nan 8.190 nan 0.000 0.452 284 I N 0.030 120.076 120.570 -0.872 0.000 2.286 284 I HA -0.184 3.956 4.170 -0.050 0.000 0.245 284 I C 2.161 178.053 176.117 -0.375 0.000 1.104 284 I CA 1.347 62.126 61.300 -0.867 0.000 1.397 284 I CB -0.413 37.038 38.000 -0.916 0.000 1.072 284 I HN 0.299 nan 8.210 nan 0.000 0.417 285 D N 0.440 120.658 120.400 -0.303 0.000 2.218 285 D HA -0.087 4.523 4.640 -0.050 0.000 0.204 285 D C 0.758 176.988 176.300 -0.117 0.000 0.976 285 D CA 0.580 54.482 54.000 -0.164 0.000 0.853 285 D CB -0.072 40.641 40.800 -0.145 0.000 0.939 285 D HN 0.310 nan 8.370 nan 0.000 0.481 286 Q N 0.000 119.704 119.800 -0.161 0.000 2.315 286 Q HA 0.000 4.310 4.340 -0.050 0.000 0.214 286 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 286 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 286 Q HN 0.000 nan 8.270 nan 0.000 0.481