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 1q3d_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXXXXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.581 174.600 -0.032 0.000 1.055 35 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 35 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 36 K N 2.376 122.756 120.400 -0.032 0.000 2.320 36 K HA 0.222 4.552 4.320 0.018 0.000 0.273 36 K C -0.702 175.851 176.600 -0.079 0.000 1.146 36 K CA -0.031 56.226 56.287 -0.051 0.000 1.144 36 K CB -0.364 32.112 32.500 -0.040 0.000 0.878 36 K HN 0.517 nan 8.250 nan 0.000 0.458 37 V N 4.445 124.296 119.914 -0.105 0.000 2.407 37 V HA 0.153 4.284 4.120 0.018 0.000 0.278 37 V C 0.200 176.143 176.094 -0.250 0.000 1.037 37 V CA -0.528 61.678 62.300 -0.157 0.000 0.900 37 V CB 1.625 33.373 31.823 -0.125 0.000 0.983 37 V HN 0.735 nan 8.190 nan 0.000 0.459 38 T N 3.688 117.975 114.554 -0.446 0.000 2.823 38 T HA 0.532 4.893 4.350 0.018 0.000 0.279 38 T C -0.094 174.220 174.700 -0.644 0.000 0.998 38 T CA -0.286 61.459 62.100 -0.592 0.000 0.994 38 T CB 1.398 69.759 68.868 -0.845 0.000 0.960 38 T HN 0.739 nan 8.240 nan 0.000 0.448 39 T N 2.696 116.990 114.554 -0.434 0.000 2.824 39 T HA 0.716 5.076 4.350 0.018 0.000 0.282 39 T C -0.349 174.145 174.700 -0.343 0.000 0.993 39 T CA -0.690 61.197 62.100 -0.355 0.000 0.967 39 T CB 1.303 70.030 68.868 -0.236 0.000 0.960 39 T HN 0.615 nan 8.240 nan 0.000 0.441 40 V N -0.102 119.584 119.914 -0.380 0.000 3.181 40 V HA 0.860 4.990 4.120 0.018 0.000 0.308 40 V C -1.047 174.839 176.094 -0.348 0.000 1.214 40 V CA -1.053 60.995 62.300 -0.420 0.000 1.053 40 V CB 1.954 33.285 31.823 -0.820 0.000 1.069 40 V HN 0.563 nan 8.190 nan 0.000 0.441 41 V N 2.110 121.864 119.914 -0.265 0.000 2.311 41 V HA 0.821 4.951 4.120 0.018 0.000 0.275 41 V C 0.594 176.579 176.094 -0.182 0.000 1.022 41 V CA 0.356 62.541 62.300 -0.191 0.000 0.830 41 V CB 0.481 32.243 31.823 -0.101 0.000 1.012 41 V HN 1.363 nan 8.190 nan 0.000 0.452 42 A N 3.660 126.334 122.820 -0.244 0.000 2.340 42 A HA 0.820 5.151 4.320 0.018 0.000 0.331 42 A C 0.167 177.655 177.584 -0.161 0.000 1.140 42 A CA -0.521 51.406 52.037 -0.184 0.000 0.801 42 A CB 1.184 20.050 19.000 -0.223 0.000 1.234 42 A HN 0.618 nan 8.150 nan 0.000 0.469 43 T N 3.909 118.301 114.554 -0.270 0.000 2.771 43 T HA 0.464 4.825 4.350 0.018 0.000 0.291 43 T C -2.564 172.114 174.700 -0.036 0.000 0.954 43 T CA -0.719 61.199 62.100 -0.304 0.000 1.045 43 T CB 0.859 69.242 68.868 -0.809 0.000 0.917 43 T HN 0.396 nan 8.240 nan 0.000 0.484 44 P HA 0.106 nan 4.420 nan 0.000 0.266 44 P C 1.173 178.541 177.300 0.112 0.000 1.195 44 P CA 0.002 63.189 63.100 0.144 0.000 0.768 44 P CB 0.435 32.198 31.700 0.104 0.000 0.838 45 G N 2.462 111.289 108.800 0.046 0.000 2.446 45 G HA2 -0.262 3.709 3.960 0.018 0.000 0.217 45 G HA3 -0.262 3.709 3.960 0.018 0.000 0.217 45 G C 0.899 175.855 174.900 0.093 0.000 1.168 45 G CA 1.096 46.269 45.100 0.121 0.000 0.771 45 G HN 0.482 nan 8.290 nan 0.000 0.551 46 Q N -0.509 119.312 119.800 0.034 0.000 2.322 46 Q HA 0.295 4.645 4.340 0.018 0.000 0.250 46 Q C 1.684 177.711 176.000 0.045 0.000 0.853 46 Q CA 0.285 56.107 55.803 0.033 0.000 0.951 46 Q CB 0.281 29.023 28.738 0.007 0.000 1.114 46 Q HN 0.380 nan 8.270 nan 0.000 0.523 47 G N 1.833 110.657 108.800 0.040 0.000 2.518 47 G HA2 0.233 4.204 3.960 0.018 0.000 0.284 47 G HA3 0.233 4.204 3.960 0.018 0.000 0.284 47 G C -2.173 172.763 174.900 0.060 0.000 1.362 47 G CA -0.675 44.452 45.100 0.044 0.000 1.065 47 G HN 0.042 nan 8.290 nan 0.000 0.561 48 P HA 0.263 nan 4.420 nan 0.000 0.279 48 P C -0.935 176.402 177.300 0.063 0.000 1.252 48 P CA -0.578 62.556 63.100 0.057 0.000 0.811 48 P CB 0.662 32.388 31.700 0.045 0.000 1.035 49 D N 1.805 122.246 120.400 0.068 0.000 2.540 49 D HA 0.051 4.701 4.640 0.018 0.000 0.237 49 D C -0.026 176.299 176.300 0.042 0.000 1.181 49 D CA 0.567 54.608 54.000 0.067 0.000 1.119 49 D CB -0.438 40.413 40.800 0.085 0.000 1.119 49 D HN -0.050 nan 8.370 nan 0.000 0.498 50 R N 2.387 122.906 120.500 0.032 0.000 2.547 50 R HA 0.265 4.616 4.340 0.018 0.000 0.280 50 R C -2.616 173.689 176.300 0.007 0.000 1.630 50 R CA -1.739 54.373 56.100 0.020 0.000 1.470 50 R CB 0.818 31.134 30.300 0.026 0.000 1.178 50 R HN 0.159 nan 8.270 nan 0.000 0.591 51 P HA -0.071 nan 4.420 nan 0.000 0.266 51 P C -0.364 176.906 177.300 -0.051 0.000 1.193 51 P CA 0.407 63.479 63.100 -0.048 0.000 0.770 51 P CB 0.625 32.292 31.700 -0.055 0.000 0.836 52 Q N 0.148 119.894 119.800 -0.090 0.000 2.451 52 Q HA 0.491 4.842 4.340 0.018 0.000 0.281 52 Q C -1.019 174.875 176.000 -0.176 0.000 1.099 52 Q CA -1.078 54.664 55.803 -0.103 0.000 0.806 52 Q CB 1.800 30.498 28.738 -0.066 0.000 1.419 52 Q HN 0.325 nan 8.270 nan 0.000 0.427 53 E N 0.835 120.944 120.200 -0.152 0.000 2.316 53 E HA 0.342 4.703 4.350 0.018 0.000 0.275 53 E C -0.908 175.557 176.600 -0.225 0.000 1.029 53 E CA -0.346 55.945 56.400 -0.182 0.000 0.871 53 E CB 1.486 31.106 29.700 -0.134 0.000 1.022 53 E HN 0.273 nan 8.360 nan 0.000 0.418 54 V N 2.688 122.430 119.914 -0.286 0.000 2.531 54 V HA 0.277 4.408 4.120 0.018 0.000 0.301 54 V C -0.366 175.602 176.094 -0.210 0.000 1.034 54 V CA -0.691 61.441 62.300 -0.281 0.000 0.865 54 V CB 2.076 33.628 31.823 -0.451 0.000 0.995 54 V HN 0.581 nan 8.190 nan 0.000 0.424 55 S N 3.915 119.533 115.700 -0.138 0.000 2.482 55 S HA 0.867 5.348 4.470 0.018 0.000 0.303 55 S C -1.176 173.402 174.600 -0.037 0.000 1.091 55 S CA -0.548 57.547 58.200 -0.175 0.000 1.057 55 S CB 1.403 64.509 63.200 -0.158 0.000 1.031 55 S HN 0.746 nan 8.310 nan 0.000 0.485 56 Y N -0.782 119.462 120.300 -0.092 0.000 2.615 56 Y HA 0.897 5.458 4.550 0.018 0.000 0.341 56 Y C -0.243 175.624 175.900 -0.055 0.000 1.089 56 Y CA -0.939 57.126 58.100 -0.058 0.000 1.049 56 Y CB 1.193 39.630 38.460 -0.038 0.000 1.296 56 Y HN 0.530 nan 8.280 nan 0.000 0.470 57 T N -0.470 114.200 114.554 0.193 0.000 2.754 57 T HA 0.399 4.760 4.350 0.018 0.000 0.296 57 T C -1.718 173.048 174.700 0.109 0.000 1.205 57 T CA -0.203 61.953 62.100 0.093 0.000 1.009 57 T CB 0.737 69.612 68.868 0.011 0.000 1.368 57 T HN 0.855 nan 8.240 nan 0.000 0.509 58 D N 1.380 121.816 120.400 0.060 0.000 2.705 58 D HA -0.101 4.550 4.640 0.018 0.000 0.240 58 D C -0.403 175.932 176.300 0.058 0.000 1.137 58 D CA 0.898 54.923 54.000 0.042 0.000 0.677 58 D CB -1.590 39.220 40.800 0.016 0.000 1.049 58 D HN 0.487 nan 8.370 nan 0.000 0.427 59 T N 1.053 115.658 114.554 0.084 0.000 2.869 59 T HA 0.442 4.803 4.350 0.018 0.000 0.295 59 T C 0.673 175.450 174.700 0.128 0.000 0.987 59 T CA -0.276 61.885 62.100 0.101 0.000 1.109 59 T CB 1.619 70.538 68.868 0.086 0.000 0.932 59 T HN 0.350 nan 8.240 nan 0.000 0.518 60 K N 0.705 121.220 120.400 0.192 0.000 2.557 60 K HA 0.503 4.833 4.320 0.018 0.000 0.261 60 K C -1.542 175.180 176.600 0.204 0.000 0.932 60 K CA -0.959 55.439 56.287 0.185 0.000 0.829 60 K CB 1.043 33.598 32.500 0.091 0.000 1.358 60 K HN 0.250 nan 8.250 nan 0.000 0.430 61 V N 4.033 124.003 119.914 0.093 0.000 2.637 61 V HA 0.098 4.229 4.120 0.018 0.000 0.296 61 V C 1.199 177.259 176.094 -0.056 0.000 1.046 61 V CA 0.078 62.299 62.300 -0.131 0.000 1.066 61 V CB 0.427 32.140 31.823 -0.183 0.000 0.968 61 V HN 0.869 nan 8.190 nan 0.000 0.483 62 I N 1.023 121.550 120.570 -0.071 0.000 4.439 62 I HA 0.709 4.890 4.170 0.018 0.000 0.331 62 I C 0.623 176.723 176.117 -0.029 0.000 1.345 62 I CA 0.096 61.393 61.300 -0.005 0.000 1.193 62 I CB 0.869 38.912 38.000 0.073 0.000 1.221 62 I HN 0.642 nan 8.210 nan 0.000 0.429 63 G N 0.966 109.717 108.800 -0.082 0.000 2.601 63 G HA2 0.375 4.346 3.960 0.018 0.000 0.291 63 G HA3 0.375 4.346 3.960 0.018 0.000 0.291 63 G C -1.926 172.918 174.900 -0.095 0.000 1.456 63 G CA -0.584 44.475 45.100 -0.069 0.000 0.804 63 G HN 0.039 nan 8.290 nan 0.000 0.499 64 N N 0.480 119.144 118.700 -0.061 0.000 2.804 64 N HA 0.288 5.039 4.740 0.018 0.000 0.251 64 N C 0.339 175.839 175.510 -0.016 0.000 1.250 64 N CA -0.283 52.739 53.050 -0.046 0.000 0.820 64 N CB 1.777 40.242 38.487 -0.035 0.000 1.156 64 N HN 0.749 nan 8.380 nan 0.000 0.512 65 G N 0.510 109.306 108.800 -0.005 0.000 2.916 65 G HA2 0.093 4.064 3.960 0.018 0.000 0.280 65 G HA3 0.093 4.064 3.960 0.018 0.000 0.280 65 G C 1.124 176.075 174.900 0.084 0.000 0.758 65 G CA 0.125 45.235 45.100 0.016 0.000 1.993 65 G HN 0.425 nan 8.290 nan 0.000 0.564 66 S N 1.814 117.568 115.700 0.090 0.000 2.919 66 S HA -0.387 4.094 4.470 0.018 0.000 0.496 66 S C 1.665 176.428 174.600 0.271 0.000 1.093 66 S CA 2.333 60.636 58.200 0.172 0.000 2.889 66 S CB -1.065 62.265 63.200 0.216 0.000 2.084 66 S HN 0.496 nan 8.310 nan 0.000 0.492 67 F N 2.916 122.864 119.950 -0.005 0.000 2.771 67 F HA 0.405 4.943 4.527 0.018 0.000 0.299 67 F C 1.720 177.537 175.800 0.029 0.000 1.177 67 F CA 0.946 58.950 58.000 0.007 0.000 1.450 67 F CB -0.035 38.967 39.000 0.004 0.000 1.114 67 F HN 0.672 nan 8.300 nan 0.000 0.587 68 G N -1.113 107.798 108.800 0.185 0.000 2.513 68 G HA2 0.338 4.309 3.960 0.018 0.000 0.182 68 G HA3 0.338 4.309 3.960 0.018 0.000 0.182 68 G C -1.714 173.215 174.900 0.049 0.000 1.190 68 G CA -0.406 44.770 45.100 0.127 0.000 0.987 68 G HN -0.153 nan 8.290 nan 0.000 0.479 69 V N -0.198 119.725 119.914 0.016 0.000 2.815 69 V HA 0.787 4.918 4.120 0.018 0.000 0.314 69 V C -0.270 175.735 176.094 -0.148 0.000 1.064 69 V CA -0.754 61.459 62.300 -0.145 0.000 0.952 69 V CB 1.774 33.406 31.823 -0.320 0.000 1.020 69 V HN 0.760 nan 8.190 nan 0.000 0.439 70 V N 3.017 122.790 119.914 -0.236 0.000 2.487 70 V HA 0.549 4.680 4.120 0.018 0.000 0.298 70 V C -1.271 174.708 176.094 -0.190 0.000 1.028 70 V CA -0.641 61.600 62.300 -0.098 0.000 0.860 70 V CB 1.593 33.399 31.823 -0.028 0.000 0.991 70 V HN 0.756 nan 8.190 nan 0.000 0.427 71 Y N 2.092 122.400 120.300 0.014 0.000 2.549 71 Y HA 0.599 5.160 4.550 0.017 0.000 0.339 71 Y C 0.261 176.170 175.900 0.014 0.000 1.053 71 Y CA -0.695 57.412 58.100 0.010 0.000 1.105 71 Y CB 1.592 40.046 38.460 -0.010 0.000 1.258 71 Y HN 0.588 nan 8.280 nan 0.000 0.478 72 Q N 1.456 121.364 119.800 0.179 0.000 2.226 72 Q HA 0.856 5.206 4.340 0.018 0.000 0.256 72 Q C -1.523 174.483 176.000 0.009 0.000 0.962 72 Q CA -0.764 55.072 55.803 0.054 0.000 0.887 72 Q CB 1.686 30.399 28.738 -0.042 0.000 1.282 72 Q HN 0.859 nan 8.270 nan 0.000 0.449 73 A N 2.710 125.491 122.820 -0.065 0.000 2.601 73 A HA 0.539 4.870 4.320 0.018 0.000 0.291 73 A C -1.903 175.652 177.584 -0.047 0.000 1.075 73 A CA -0.805 51.205 52.037 -0.046 0.000 0.671 73 A CB 1.758 20.674 19.000 -0.139 0.000 1.277 73 A HN 0.683 nan 8.150 nan 0.000 0.417 74 K N 1.450 121.860 120.400 0.017 0.000 2.274 74 K HA 0.659 4.990 4.320 0.018 0.000 0.262 74 K C -1.230 175.419 176.600 0.081 0.000 0.961 74 K CA -0.531 55.768 56.287 0.019 0.000 0.833 74 K CB 0.886 33.388 32.500 0.003 0.000 1.102 74 K HN 0.655 nan 8.250 nan 0.000 0.436 75 L N 5.133 126.401 121.223 0.074 0.000 2.410 75 L HA 0.034 4.385 4.340 0.018 0.000 0.273 75 L C 1.284 178.191 176.870 0.060 0.000 1.144 75 L CA -0.818 54.081 54.840 0.099 0.000 0.863 75 L CB 0.633 42.751 42.059 0.098 0.000 1.140 75 L HN 0.953 nan 8.230 nan 0.000 0.463 76 C N 1.308 120.636 119.300 0.048 0.000 2.413 76 C HA -0.189 4.282 4.460 0.018 0.000 0.277 76 C C 2.413 177.408 174.990 0.009 0.000 1.228 76 C CA 0.996 60.022 59.018 0.012 0.000 1.731 76 C CB -0.809 26.920 27.740 -0.018 0.000 2.042 76 C HN 1.016 nan 8.230 nan 0.000 0.468 77 D N 1.920 122.326 120.400 0.010 0.000 2.088 77 D HA -0.161 4.490 4.640 0.018 0.000 0.191 77 D C 1.998 178.309 176.300 0.018 0.000 0.992 77 D CA 2.542 56.547 54.000 0.010 0.000 0.831 77 D CB -0.985 39.822 40.800 0.010 0.000 0.973 77 D HN 0.584 nan 8.370 nan 0.000 0.447 78 S N -1.199 114.520 115.700 0.031 0.000 2.461 78 S HA 0.256 4.737 4.470 0.018 0.000 0.228 78 S C 2.009 176.624 174.600 0.025 0.000 1.005 78 S CA 1.136 59.355 58.200 0.031 0.000 0.942 78 S CB -0.154 63.072 63.200 0.043 0.000 0.776 78 S HN 0.791 nan 8.310 nan 0.000 0.514 79 G N 0.760 109.576 108.800 0.025 0.000 2.199 79 G HA2 -0.252 3.718 3.960 0.018 0.000 0.254 79 G HA3 -0.252 3.718 3.960 0.018 0.000 0.254 79 G C -0.165 174.745 174.900 0.016 0.000 0.982 79 G CA 0.192 45.302 45.100 0.017 0.000 0.632 79 G HN 0.608 nan 8.290 nan 0.000 0.529 80 E N 0.228 120.444 120.200 0.027 0.000 2.392 80 E HA 0.412 4.773 4.350 0.018 0.000 0.264 80 E C 0.665 177.274 176.600 0.015 0.000 1.024 80 E CA -0.170 56.248 56.400 0.029 0.000 0.903 80 E CB 0.641 30.369 29.700 0.047 0.000 0.963 80 E HN 0.379 nan 8.360 nan 0.000 0.432 81 L N 3.228 124.447 121.223 -0.006 0.000 2.326 81 L HA 0.350 4.701 4.340 0.018 0.000 0.278 81 L C 0.060 176.945 176.870 0.025 0.000 1.092 81 L CA -0.605 54.186 54.840 -0.083 0.000 0.810 81 L CB 0.793 42.680 42.059 -0.288 0.000 1.153 81 L HN 0.332 nan 8.230 nan 0.000 0.439 82 V N -0.084 119.838 119.914 0.013 0.000 3.102 82 V HA 0.955 5.086 4.120 0.018 0.000 0.312 82 V C -0.499 175.667 176.094 0.119 0.000 1.135 82 V CA -0.853 61.506 62.300 0.098 0.000 1.022 82 V CB 1.816 33.679 31.823 0.066 0.000 1.056 82 V HN 0.794 nan 8.190 nan 0.000 0.436 83 A N 2.398 125.314 122.820 0.159 0.000 2.330 83 A HA 0.913 5.243 4.320 0.018 0.000 0.327 83 A C -0.686 176.954 177.584 0.094 0.000 1.155 83 A CA -0.707 51.428 52.037 0.163 0.000 0.803 83 A CB 0.885 19.991 19.000 0.176 0.000 1.208 83 A HN 0.896 nan 8.150 nan 0.000 0.477 84 I N 2.144 122.774 120.570 0.099 0.000 2.382 84 I HA 0.313 4.494 4.170 0.018 0.000 0.286 84 I C -0.006 176.188 176.117 0.127 0.000 1.002 84 I CA -0.440 60.905 61.300 0.075 0.000 1.135 84 I CB 1.841 39.841 38.000 0.000 0.000 1.288 84 I HN 0.692 nan 8.210 nan 0.000 0.448 85 K N 7.385 127.824 120.400 0.064 0.000 2.234 85 K HA 0.358 4.688 4.320 0.018 0.000 0.277 85 K C -0.687 175.944 176.600 0.052 0.000 1.038 85 K CA -0.618 55.708 56.287 0.064 0.000 0.888 85 K CB 1.133 33.654 32.500 0.035 0.000 1.091 85 K HN 0.495 nan 8.250 nan 0.000 0.467 86 K N 4.540 125.008 120.400 0.113 0.000 2.394 86 K HA 0.301 4.631 4.320 0.018 0.000 0.260 86 K C -1.821 174.898 176.600 0.199 0.000 0.967 86 K CA -0.724 55.640 56.287 0.128 0.000 0.855 86 K CB 1.725 34.329 32.500 0.174 0.000 1.101 86 K HN 0.400 nan 8.250 nan 0.000 0.433 87 V N 5.528 125.575 119.914 0.222 0.000 2.876 87 V HA 0.404 4.535 4.120 0.018 0.000 0.312 87 V C -1.030 175.198 176.094 0.224 0.000 1.085 87 V CA -1.193 61.257 62.300 0.250 0.000 0.945 87 V CB 1.816 33.780 31.823 0.236 0.000 1.017 87 V HN 0.821 nan 8.190 nan 0.000 0.428 88 L N 4.604 125.875 121.223 0.080 0.000 2.490 88 L HA 0.380 4.730 4.340 0.018 0.000 0.274 88 L C -0.002 176.809 176.870 -0.098 0.000 1.201 88 L CA 0.808 55.499 54.840 -0.248 0.000 0.869 88 L CB 0.873 42.736 42.059 -0.325 0.000 1.123 88 L HN 0.868 nan 8.230 nan 0.000 0.484 89 Q N 2.378 122.129 119.800 -0.081 0.000 2.290 89 Q HA 0.230 4.581 4.340 0.018 0.000 0.259 89 Q C 0.381 176.394 176.000 0.021 0.000 0.941 89 Q CA -0.248 55.576 55.803 0.034 0.000 0.912 89 Q CB 1.480 30.312 28.738 0.157 0.000 1.244 89 Q HN 0.712 nan 8.270 nan 0.000 0.441 90 D N 3.204 123.627 120.400 0.039 0.000 2.149 90 D HA -0.223 4.428 4.640 0.018 0.000 0.194 90 D C 0.236 176.726 176.300 0.317 0.000 1.001 90 D CA 1.936 55.976 54.000 0.067 0.000 0.849 90 D CB 0.199 40.941 40.800 -0.097 0.000 0.939 90 D HN 0.753 nan 8.370 nan 0.000 0.449 91 K N -2.673 117.895 120.400 0.281 0.000 9.683 91 K HA -0.236 4.095 4.320 0.018 0.000 0.509 91 K C 1.040 177.690 176.600 0.083 0.000 0.383 91 K CA 1.373 57.754 56.287 0.157 0.000 1.953 91 K CB -1.091 31.466 32.500 0.096 0.000 0.708 91 K HN 0.034 nan 8.250 nan 0.000 1.082 92 R N 1.338 121.805 120.500 -0.055 0.000 2.340 92 R HA 0.124 4.475 4.340 0.018 0.000 0.215 92 R C -0.521 175.161 176.300 -1.029 0.000 1.017 92 R CA 0.572 56.288 56.100 -0.639 0.000 1.111 92 R CB -0.297 29.444 30.300 -0.932 0.000 1.049 92 R HN 0.061 nan 8.270 nan 0.000 0.490 93 F N -0.162 119.789 119.950 0.002 0.000 2.596 93 F HA 0.339 4.875 4.527 0.014 0.000 0.311 93 F C -0.004 175.809 175.800 0.020 0.000 1.116 93 F CA -1.764 56.243 58.000 0.012 0.000 0.957 93 F CB 0.842 39.851 39.000 0.015 0.000 1.250 93 F HN -0.369 nan 8.300 nan 0.000 0.444 94 K N 1.853 122.357 120.400 0.173 0.000 2.368 94 K HA 0.077 4.408 4.320 0.018 0.000 0.282 94 K C -0.086 176.582 176.600 0.114 0.000 1.035 94 K CA -0.196 56.159 56.287 0.113 0.000 0.973 94 K CB 0.749 33.289 32.500 0.066 0.000 0.957 94 K HN 0.664 nan 8.250 nan 0.000 0.474 95 N N 3.074 121.827 118.700 0.089 0.000 2.452 95 N HA -0.031 4.720 4.740 0.018 0.000 0.266 95 N C 1.009 176.530 175.510 0.018 0.000 1.175 95 N CA 0.211 53.300 53.050 0.064 0.000 0.945 95 N CB 0.605 39.121 38.487 0.049 0.000 1.063 95 N HN 0.507 nan 8.380 nan 0.000 0.472 96 R N 3.482 123.998 120.500 0.026 0.000 2.081 96 R HA -0.147 4.204 4.340 0.018 0.000 0.235 96 R C 1.643 177.928 176.300 -0.026 0.000 1.131 96 R CA 1.452 57.554 56.100 0.003 0.000 0.960 96 R CB -0.074 30.235 30.300 0.015 0.000 0.856 96 R HN 0.736 nan 8.270 nan 0.000 0.436 97 E N 0.288 120.470 120.200 -0.029 0.000 2.058 97 E HA -0.237 4.124 4.350 0.018 0.000 0.194 97 E C 2.001 178.548 176.600 -0.089 0.000 0.997 97 E CA 1.358 57.734 56.400 -0.041 0.000 0.801 97 E CB -0.103 29.570 29.700 -0.045 0.000 0.746 97 E HN 0.295 nan 8.360 nan 0.000 0.450 98 L N 1.193 122.345 121.223 -0.118 0.000 2.012 98 L HA -0.220 4.130 4.340 0.018 0.000 0.210 98 L C 2.277 179.020 176.870 -0.211 0.000 1.073 98 L CA 1.829 56.538 54.840 -0.219 0.000 0.748 98 L CB -0.613 41.268 42.059 -0.296 0.000 0.891 98 L HN 0.099 nan 8.230 nan 0.000 0.431 99 Q N -0.186 119.528 119.800 -0.143 0.000 2.096 99 Q HA -0.165 4.186 4.340 0.018 0.000 0.204 99 Q C 2.252 178.174 176.000 -0.130 0.000 0.982 99 Q CA 2.304 58.038 55.803 -0.115 0.000 0.850 99 Q CB -0.473 28.228 28.738 -0.061 0.000 0.901 99 Q HN 0.629 nan 8.270 nan 0.000 0.422 100 I N -0.580 119.915 120.570 -0.125 0.000 2.252 100 I HA -0.235 3.946 4.170 0.018 0.000 0.245 100 I C 2.034 177.997 176.117 -0.257 0.000 1.102 100 I CA 0.875 62.079 61.300 -0.160 0.000 1.385 100 I CB -0.182 37.767 38.000 -0.084 0.000 1.064 100 I HN 0.246 nan 8.210 nan 0.000 0.414 101 M N -0.205 119.240 119.600 -0.259 0.000 2.296 101 M HA -0.142 4.349 4.480 0.018 0.000 0.265 101 M C 2.157 178.325 176.300 -0.221 0.000 1.064 101 M CA 1.402 56.523 55.300 -0.299 0.000 1.109 101 M CB -0.493 31.957 32.600 -0.251 0.000 1.396 101 M HN 0.188 nan 8.290 nan 0.000 0.430 102 R N 0.591 120.980 120.500 -0.185 0.000 2.237 102 R HA -0.072 4.279 4.340 0.018 0.000 0.219 102 R C 1.445 177.675 176.300 -0.116 0.000 1.080 102 R CA 0.813 56.843 56.100 -0.117 0.000 0.995 102 R CB -0.113 30.131 30.300 -0.094 0.000 0.875 102 R HN 0.447 nan 8.270 nan 0.000 0.462 103 K N 0.262 120.543 120.400 -0.198 0.000 2.374 103 K HA 0.178 4.509 4.320 0.018 0.000 0.196 103 K C 0.152 176.563 176.600 -0.314 0.000 1.023 103 K CA 0.206 56.334 56.287 -0.266 0.000 1.103 103 K CB 0.469 32.712 32.500 -0.428 0.000 0.848 103 K HN 0.042 nan 8.250 nan 0.000 0.528 104 L N 1.222 122.311 121.223 -0.223 0.000 2.317 104 L HA 0.382 4.732 4.340 0.018 0.000 0.281 104 L C -0.717 176.164 176.870 0.018 0.000 1.024 104 L CA -0.776 54.032 54.840 -0.054 0.000 0.810 104 L CB 1.206 43.182 42.059 -0.139 0.000 1.240 104 L HN -0.092 nan 8.230 nan 0.000 0.427 105 D N 1.945 122.414 120.400 0.116 0.000 2.318 105 D HA 0.205 4.856 4.640 0.018 0.000 0.233 105 D C -1.536 174.666 176.300 -0.163 0.000 1.348 105 D CA -0.216 53.772 54.000 -0.020 0.000 0.983 105 D CB 0.781 41.585 40.800 0.006 0.000 1.416 105 D HN 0.496 nan 8.370 nan 0.000 0.558 106 H N 2.091 120.947 119.070 -0.356 0.000 2.894 106 H HA 0.194 4.761 4.556 0.019 0.000 0.367 106 H C 1.387 176.552 175.328 -0.272 0.000 1.144 106 H CA -0.466 55.284 56.048 -0.497 0.000 1.180 106 H CB 1.876 31.113 29.762 -0.875 0.000 1.758 106 H HN 0.478 nan 8.280 nan 0.000 0.541 107 C N 2.456 121.387 119.300 -0.616 0.000 2.422 107 C HA 0.072 4.543 4.460 0.018 0.000 0.286 107 C C 1.037 175.944 174.990 -0.140 0.000 1.412 107 C CA 0.138 58.961 59.018 -0.324 0.000 1.786 107 C CB -0.793 26.738 27.740 -0.349 0.000 1.835 107 C HN 0.544 nan 8.230 nan 0.000 0.533 108 N N 0.969 119.706 118.700 0.061 0.000 2.273 108 N HA 0.404 5.155 4.740 0.018 0.000 0.231 108 N C -0.322 175.250 175.510 0.103 0.000 1.134 108 N CA 0.244 53.362 53.050 0.113 0.000 0.856 108 N CB 0.495 39.066 38.487 0.141 0.000 1.068 108 N HN 0.617 nan 8.380 nan 0.000 0.510 109 I N 0.567 121.191 120.570 0.090 0.000 2.582 109 I HA 0.233 4.414 4.170 0.018 0.000 0.292 109 I C 0.008 176.146 176.117 0.035 0.000 1.066 109 I CA -1.053 60.299 61.300 0.087 0.000 1.053 109 I CB 2.817 40.875 38.000 0.098 0.000 1.241 109 I HN -0.359 nan 8.210 nan 0.000 0.421 110 V N 6.025 125.974 119.914 0.059 0.000 2.509 110 V HA 0.006 4.136 4.120 0.018 0.000 0.297 110 V C 0.718 176.802 176.094 -0.016 0.000 1.014 110 V CA 0.305 62.617 62.300 0.021 0.000 1.127 110 V CB 0.202 32.051 31.823 0.044 0.000 0.925 110 V HN 0.668 nan 8.190 nan 0.000 0.480 111 R N 4.131 124.609 120.500 -0.037 0.000 2.410 111 R HA 0.407 4.758 4.340 0.018 0.000 0.288 111 R C -0.487 175.778 176.300 -0.058 0.000 1.051 111 R CA -0.880 55.182 56.100 -0.063 0.000 1.021 111 R CB 0.860 31.119 30.300 -0.070 0.000 1.032 111 R HN 0.602 nan 8.270 nan 0.000 0.481 112 L N 5.061 126.240 121.223 -0.073 0.000 2.325 112 L HA 0.206 4.556 4.340 0.018 0.000 0.284 112 L C 0.702 177.531 176.870 -0.068 0.000 1.089 112 L CA 0.548 55.361 54.840 -0.044 0.000 0.836 112 L CB 0.714 42.747 42.059 -0.043 0.000 1.184 112 L HN 0.727 nan 8.230 nan 0.000 0.444 113 R N 3.792 124.234 120.500 -0.096 0.000 2.090 113 R HA 0.193 4.544 4.340 0.018 0.000 0.219 113 R C -0.499 175.476 176.300 -0.542 0.000 1.100 113 R CA 0.839 56.740 56.100 -0.332 0.000 0.991 113 R CB 0.138 30.243 30.300 -0.324 0.000 0.893 113 R HN 0.565 nan 8.270 nan 0.000 0.443 114 Y N -1.180 119.193 120.300 0.122 0.000 2.638 114 Y HA 0.358 4.919 4.550 0.018 0.000 0.335 114 Y C -0.972 175.072 175.900 0.240 0.000 1.155 114 Y CA -1.667 56.514 58.100 0.135 0.000 1.046 114 Y CB 1.690 40.214 38.460 0.105 0.000 1.303 114 Y HN -0.105 nan 8.280 nan 0.000 0.460 115 F N 0.747 120.853 119.950 0.260 0.000 2.613 115 F HA 0.913 5.453 4.527 0.022 0.000 0.310 115 F C -1.699 174.179 175.800 0.130 0.000 1.085 115 F CA -1.681 56.353 58.000 0.056 0.000 0.945 115 F CB 1.838 40.790 39.000 -0.080 0.000 1.298 115 F HN 0.365 nan 8.300 nan 0.000 0.455 116 F N -0.247 119.676 119.950 -0.046 0.000 2.741 116 F HA 0.765 5.303 4.527 0.019 0.000 0.313 116 F C -2.415 173.241 175.800 -0.240 0.000 1.153 116 F CA -1.972 55.937 58.000 -0.152 0.000 0.931 116 F CB 1.083 40.051 39.000 -0.054 0.000 1.335 116 F HN 0.544 nan 8.300 nan 0.000 0.460 117 Y N 1.070 121.593 120.300 0.371 0.000 2.487 117 Y HA 0.747 5.306 4.550 0.016 0.000 0.337 117 Y C 0.320 176.427 175.900 0.344 0.000 1.076 117 Y CA -0.284 57.972 58.100 0.259 0.000 1.115 117 Y CB 2.205 40.789 38.460 0.208 0.000 1.235 117 Y HN 0.924 nan 8.280 nan 0.000 0.468 118 S N 0.078 116.040 115.700 0.436 0.000 2.688 118 S HA 0.875 5.356 4.470 0.018 0.000 0.275 118 S C -0.984 173.825 174.600 0.350 0.000 1.175 118 S CA -0.554 57.859 58.200 0.355 0.000 0.818 118 S CB 1.460 64.868 63.200 0.346 0.000 1.157 118 S HN 0.859 nan 8.310 nan 0.000 0.482 125 E N -0.238 119.991 120.200 0.049 0.000 2.303 125 E HA 0.666 5.027 4.350 0.018 0.000 0.254 125 E C -0.274 176.316 176.600 -0.018 0.000 0.979 125 E CA -1.171 55.212 56.400 -0.029 0.000 0.843 125 E CB 2.591 32.210 29.700 -0.135 0.000 1.245 125 E HN -0.102 nan 8.360 nan 0.000 0.413 126 V N 1.484 121.346 119.914 -0.088 0.000 2.483 126 V HA 0.291 4.422 4.120 0.018 0.000 0.295 126 V C -1.167 174.876 176.094 -0.085 0.000 1.035 126 V CA -0.549 61.761 62.300 0.017 0.000 0.896 126 V CB 0.508 32.363 31.823 0.054 0.000 0.986 126 V HN 0.485 nan 8.190 nan 0.000 0.447 127 Y N 3.917 124.320 120.300 0.172 0.000 2.393 127 Y HA 0.640 5.200 4.550 0.018 0.000 0.341 127 Y C -0.196 175.793 175.900 0.149 0.000 0.988 127 Y CA -0.877 57.309 58.100 0.142 0.000 1.078 127 Y CB 1.875 40.391 38.460 0.094 0.000 1.203 127 Y HN 0.521 nan 8.280 nan 0.000 0.453 128 L N 3.945 125.300 121.223 0.221 0.000 2.275 128 L HA 0.541 4.892 4.340 0.018 0.000 0.288 128 L C -1.341 175.444 176.870 -0.142 0.000 1.046 128 L CA -0.618 54.204 54.840 -0.031 0.000 0.805 128 L CB 0.595 42.663 42.059 0.015 0.000 1.193 128 L HN 0.604 nan 8.230 nan 0.000 0.426 129 N N 5.524 123.964 118.700 -0.433 0.000 2.407 129 N HA 0.566 5.317 4.740 0.018 0.000 0.277 129 N C -1.422 173.855 175.510 -0.388 0.000 0.995 129 N CA -0.359 52.359 53.050 -0.552 0.000 0.903 129 N CB 1.653 39.339 38.487 -1.334 0.000 1.218 129 N HN 0.520 nan 8.380 nan 0.000 0.487 130 L N 1.857 122.985 121.223 -0.158 0.000 2.272 130 L HA 0.525 4.875 4.340 0.018 0.000 0.289 130 L C -0.535 176.347 176.870 0.021 0.000 1.032 130 L CA -1.159 53.663 54.840 -0.030 0.000 0.810 130 L CB 1.186 43.232 42.059 -0.022 0.000 1.205 130 L HN 0.187 nan 8.230 nan 0.000 0.422 131 V N 5.651 125.631 119.914 0.110 0.000 2.368 131 V HA 0.370 4.500 4.120 0.018 0.000 0.266 131 V C 0.287 176.437 176.094 0.093 0.000 1.045 131 V CA -0.154 62.230 62.300 0.140 0.000 0.899 131 V CB 1.103 33.104 31.823 0.296 0.000 1.006 131 V HN 0.531 nan 8.190 nan 0.000 0.470 132 L N 3.116 124.379 121.223 0.067 0.000 2.303 132 L HA 0.633 4.984 4.340 0.018 0.000 0.266 132 L C -0.024 176.881 176.870 0.058 0.000 1.011 132 L CA -1.110 53.757 54.840 0.044 0.000 0.818 132 L CB 1.445 43.528 42.059 0.040 0.000 1.326 132 L HN 0.398 nan 8.230 nan 0.000 0.435 133 D N 0.283 120.704 120.400 0.035 0.000 2.472 133 D HA -0.005 4.645 4.640 0.018 0.000 0.237 133 D C -0.848 175.505 176.300 0.088 0.000 1.141 133 D CA 0.497 54.527 54.000 0.050 0.000 0.875 133 D CB 0.718 41.525 40.800 0.011 0.000 1.192 133 D HN 0.271 nan 8.370 nan 0.000 0.450 134 Y N 1.382 121.683 120.300 0.001 0.000 2.320 134 Y HA 0.400 4.961 4.550 0.018 0.000 0.334 134 Y C -0.923 174.975 175.900 -0.003 0.000 1.055 134 Y CA -0.517 57.585 58.100 0.003 0.000 1.143 134 Y CB 0.922 39.388 38.460 0.009 0.000 1.193 134 Y HN 0.050 nan 8.280 nan 0.000 0.477 135 V N 9.115 128.617 119.914 -0.685 0.000 2.524 135 V HA 0.259 4.390 4.120 0.018 0.000 0.297 135 V C -1.739 173.931 176.094 -0.707 0.000 1.035 135 V CA -1.333 60.675 62.300 -0.487 0.000 0.867 135 V CB 1.688 33.360 31.823 -0.251 0.000 1.004 135 V HN 0.796 nan 8.190 nan 0.000 0.426 136 P HA -0.034 nan 4.420 nan 0.000 0.216 136 P C 0.281 177.483 177.300 -0.164 0.000 1.153 136 P CA 1.305 64.230 63.100 -0.292 0.000 0.848 136 P CB 0.895 32.576 31.700 -0.031 0.000 0.787 137 E N -0.498 119.616 120.200 -0.143 0.000 2.469 137 E HA 0.475 4.836 4.350 0.018 0.000 0.246 137 E C 0.091 176.620 176.600 -0.118 0.000 0.969 137 E CA -0.212 56.126 56.400 -0.102 0.000 0.881 137 E CB 1.524 31.174 29.700 -0.084 0.000 1.320 137 E HN 0.118 nan 8.360 nan 0.000 0.421 138 T N -3.805 110.696 114.554 -0.088 0.000 2.868 138 T HA 0.295 4.656 4.350 0.018 0.000 0.306 138 T C 0.880 175.527 174.700 -0.089 0.000 1.224 138 T CA -0.686 61.361 62.100 -0.088 0.000 1.012 138 T CB 0.825 69.687 68.868 -0.010 0.000 1.221 138 T HN 0.009 nan 8.240 nan 0.000 0.499 139 V N 0.945 120.781 119.914 -0.129 0.000 2.343 139 V HA -0.113 4.018 4.120 0.018 0.000 0.247 139 V C 2.086 178.190 176.094 0.018 0.000 1.051 139 V CA 2.101 64.332 62.300 -0.114 0.000 1.036 139 V CB -1.243 30.503 31.823 -0.127 0.000 0.654 139 V HN 0.893 nan 8.190 nan 0.000 0.451 140 Y N 1.440 121.705 120.300 -0.058 0.000 2.053 140 Y HA -0.313 4.248 4.550 0.018 0.000 0.277 140 Y C 2.726 178.640 175.900 0.024 0.000 1.159 140 Y CA 2.140 60.236 58.100 -0.007 0.000 1.125 140 Y CB -0.307 38.140 38.460 -0.021 0.000 0.969 140 Y HN 0.094 nan 8.280 nan 0.000 0.492 141 R N -0.733 119.783 120.500 0.027 0.000 2.081 141 R HA -0.145 4.206 4.340 0.018 0.000 0.235 141 R C 2.248 178.531 176.300 -0.029 0.000 1.131 141 R CA 1.736 57.813 56.100 -0.038 0.000 0.960 141 R CB -0.710 29.622 30.300 0.053 0.000 0.856 141 R HN 0.281 nan 8.270 nan 0.000 0.436 142 V N 0.800 120.720 119.914 0.010 0.000 2.343 142 V HA -0.232 3.899 4.120 0.018 0.000 0.247 142 V C 2.362 178.589 176.094 0.221 0.000 1.051 142 V CA 1.954 64.310 62.300 0.093 0.000 1.036 142 V CB -0.642 31.221 31.823 0.066 0.000 0.654 142 V HN 0.436 nan 8.190 nan 0.000 0.451 143 A N -0.277 122.609 122.820 0.109 0.000 1.902 143 A HA -0.248 4.082 4.320 0.018 0.000 0.217 143 A C 2.398 180.035 177.584 0.087 0.000 1.181 143 A CA 1.978 54.085 52.037 0.117 0.000 0.623 143 A CB -0.554 18.470 19.000 0.039 0.000 0.818 143 A HN 0.464 nan 8.150 nan 0.000 0.443 144 R N -1.486 118.975 120.500 -0.064 0.000 2.096 144 R HA -0.188 4.163 4.340 0.018 0.000 0.235 144 R C 2.118 178.403 176.300 -0.025 0.000 1.127 144 R CA 1.722 57.756 56.100 -0.109 0.000 0.968 144 R CB -0.410 29.723 30.300 -0.278 0.000 0.861 144 R HN 0.833 nan 8.270 nan 0.000 0.440 145 H N -0.951 118.081 119.070 -0.063 0.000 2.290 145 H HA -0.187 4.380 4.556 0.018 0.000 0.298 145 H C 1.450 176.677 175.328 -0.168 0.000 1.087 145 H CA 2.380 58.351 56.048 -0.130 0.000 1.291 145 H CB -0.223 29.421 29.762 -0.196 0.000 1.369 145 H HN 0.233 nan 8.280 nan 0.000 0.492 146 Y N -0.292 120.069 120.300 0.101 0.000 2.200 146 Y HA -0.180 4.380 4.550 0.018 0.000 0.290 146 Y C 3.239 179.118 175.900 -0.034 0.000 1.137 146 Y CA 1.312 59.445 58.100 0.055 0.000 1.163 146 Y CB -0.715 37.802 38.460 0.094 0.000 0.988 146 Y HN 0.250 nan 8.280 nan 0.000 0.518 147 S N 0.511 116.280 115.700 0.114 0.000 2.353 147 S HA -0.213 4.268 4.470 0.018 0.000 0.222 147 S C 2.019 176.608 174.600 -0.019 0.000 1.035 147 S CA 1.672 59.897 58.200 0.042 0.000 1.025 147 S CB -0.254 62.958 63.200 0.021 0.000 0.902 147 S HN 0.558 nan 8.310 nan 0.000 0.440 148 R N 0.551 121.008 120.500 -0.071 0.000 2.323 148 R HA 0.274 4.625 4.340 0.018 0.000 0.198 148 R C 1.161 177.387 176.300 -0.122 0.000 0.988 148 R CA 0.787 56.834 56.100 -0.088 0.000 1.041 148 R CB -0.217 30.029 30.300 -0.090 0.000 0.926 148 R HN 0.329 nan 8.270 nan 0.000 0.476 149 A N 1.600 124.330 122.820 -0.150 0.000 2.503 149 A HA 0.210 4.541 4.320 0.018 0.000 0.263 149 A C 0.089 177.637 177.584 -0.061 0.000 1.258 149 A CA -0.552 51.391 52.037 -0.157 0.000 0.936 149 A CB 0.251 19.073 19.000 -0.296 0.000 1.070 149 A HN 0.171 nan 8.150 nan 0.000 0.522 150 K N -0.022 120.362 120.400 -0.026 0.000 3.020 150 K HA -0.177 4.154 4.320 0.018 0.000 0.266 150 K C -0.407 176.221 176.600 0.045 0.000 1.067 150 K CA 0.977 57.270 56.287 0.010 0.000 0.780 150 K CB -1.653 30.848 32.500 0.001 0.000 1.220 150 K HN 0.662 nan 8.250 nan 0.000 0.483 151 Q N 0.141 119.992 119.800 0.084 0.000 2.226 151 Q HA 0.328 4.679 4.340 0.018 0.000 0.256 151 Q C 0.105 176.237 176.000 0.219 0.000 0.962 151 Q CA -0.221 55.683 55.803 0.167 0.000 0.887 151 Q CB 1.575 30.456 28.738 0.239 0.000 1.282 151 Q HN 0.035 nan 8.270 nan 0.000 0.449 152 T N 1.727 116.383 114.554 0.169 0.000 2.845 152 T HA 0.283 4.644 4.350 0.018 0.000 0.288 152 T C 0.002 174.696 174.700 -0.011 0.000 0.980 152 T CA -0.614 61.537 62.100 0.084 0.000 1.071 152 T CB 0.537 69.435 68.868 0.050 0.000 0.941 152 T HN 0.316 nan 8.240 nan 0.000 0.487 153 L N 5.858 126.966 121.223 -0.191 0.000 2.418 153 L HA 0.326 4.677 4.340 0.018 0.000 0.274 153 L C -2.316 174.436 176.870 -0.198 0.000 1.135 153 L CA -1.628 52.899 54.840 -0.522 0.000 0.870 153 L CB -0.118 41.686 42.059 -0.425 0.000 1.154 153 L HN 0.370 nan 8.230 nan 0.000 0.462 154 P HA -0.070 nan 4.420 nan 0.000 0.262 154 P C 0.933 178.207 177.300 -0.044 0.000 1.182 154 P CA 0.084 63.177 63.100 -0.011 0.000 0.761 154 P CB 0.466 32.205 31.700 0.065 0.000 0.795 155 V N 2.384 122.268 119.914 -0.050 0.000 2.828 155 V HA -0.221 3.910 4.120 0.018 0.000 0.260 155 V C 1.741 177.759 176.094 -0.127 0.000 1.101 155 V CA 1.417 63.695 62.300 -0.037 0.000 1.123 155 V CB -1.420 30.413 31.823 0.016 0.000 0.704 155 V HN 0.425 nan 8.190 nan 0.000 0.493 156 I N 0.262 120.697 120.570 -0.226 0.000 2.361 156 I HA -0.136 4.045 4.170 0.018 0.000 0.251 156 I C 2.233 178.091 176.117 -0.432 0.000 1.133 156 I CA 1.624 62.714 61.300 -0.350 0.000 1.413 156 I CB -0.496 37.236 38.000 -0.446 0.000 1.073 156 I HN 0.348 nan 8.210 nan 0.000 0.424 157 Y N -0.527 119.585 120.300 -0.314 0.000 2.286 157 Y HA -0.058 4.503 4.550 0.017 0.000 0.293 157 Y C 2.545 178.092 175.900 -0.588 0.000 1.124 157 Y CA 1.366 59.096 58.100 -0.616 0.000 1.178 157 Y CB -1.004 37.068 38.460 -0.647 0.000 1.010 157 Y HN -0.035 nan 8.280 nan 0.000 0.536 158 V N 0.295 120.149 119.914 -0.100 0.000 2.332 158 V HA -0.325 3.806 4.120 0.018 0.000 0.248 158 V C 2.145 178.357 176.094 0.196 0.000 1.055 158 V CA 1.952 64.297 62.300 0.075 0.000 1.038 158 V CB -0.559 31.358 31.823 0.157 0.000 0.651 158 V HN 0.350 nan 8.190 nan 0.000 0.450 159 K N -0.249 120.193 120.400 0.070 0.000 2.002 159 K HA -0.114 4.217 4.320 0.018 0.000 0.209 159 K C 2.166 178.898 176.600 0.220 0.000 1.048 159 K CA 1.425 57.779 56.287 0.111 0.000 0.930 159 K CB -0.356 32.003 32.500 -0.236 0.000 0.714 159 K HN 0.317 nan 8.250 nan 0.000 0.438 160 L N 0.034 121.249 121.223 -0.014 0.000 2.012 160 L HA -0.235 4.116 4.340 0.018 0.000 0.210 160 L C 2.484 179.478 176.870 0.207 0.000 1.073 160 L CA 1.272 56.116 54.840 0.007 0.000 0.748 160 L CB -0.468 41.529 42.059 -0.103 0.000 0.891 160 L HN 0.206 nan 8.230 nan 0.000 0.431 161 Y N -1.339 119.037 120.300 0.126 0.000 2.163 161 Y HA -0.200 4.361 4.550 0.018 0.000 0.288 161 Y C 2.599 178.528 175.900 0.048 0.000 1.136 161 Y CA 0.688 58.833 58.100 0.074 0.000 1.147 161 Y CB -0.762 37.734 38.460 0.060 0.000 0.987 161 Y HN 0.120 nan 8.280 nan 0.000 0.509 162 M N -1.388 118.396 119.600 0.307 0.000 2.159 162 M HA -0.222 4.269 4.480 0.018 0.000 0.263 162 M C 2.163 178.524 176.300 0.100 0.000 1.063 162 M CA 1.255 56.678 55.300 0.203 0.000 1.110 162 M CB -1.634 31.287 32.600 0.535 0.000 1.374 162 M HN 0.370 nan 8.290 nan 0.000 0.411 163 Y N 1.519 121.755 120.300 -0.106 0.000 2.145 163 Y HA -0.262 4.300 4.550 0.021 0.000 0.286 163 Y C 2.383 178.181 175.900 -0.170 0.000 1.145 163 Y CA 1.999 59.805 58.100 -0.490 0.000 1.148 163 Y CB -0.273 37.817 38.460 -0.616 0.000 0.981 163 Y HN 0.330 nan 8.280 nan 0.000 0.507 164 Q N -0.658 119.166 119.800 0.040 0.000 2.167 164 Q HA -0.160 4.191 4.340 0.018 0.000 0.202 164 Q C 2.131 178.064 176.000 -0.112 0.000 0.970 164 Q CA 1.376 57.166 55.803 -0.022 0.000 0.855 164 Q CB -0.259 28.517 28.738 0.064 0.000 0.911 164 Q HN 0.496 nan 8.270 nan 0.000 0.438 165 L N -0.281 120.845 121.223 -0.162 0.000 2.056 165 L HA -0.107 4.244 4.340 0.018 0.000 0.207 165 L C 1.739 178.449 176.870 -0.266 0.000 1.078 165 L CA 1.710 56.396 54.840 -0.257 0.000 0.749 165 L CB -0.527 41.310 42.059 -0.370 0.000 0.901 165 L HN 0.045 nan 8.230 nan 0.000 0.433 166 F N 0.206 120.063 119.950 -0.155 0.000 2.171 166 F HA -0.111 4.425 4.527 0.015 0.000 0.300 166 F C 2.688 178.360 175.800 -0.214 0.000 1.090 166 F CA 1.242 59.140 58.000 -0.170 0.000 1.293 166 F CB -0.692 38.211 39.000 -0.163 0.000 1.013 166 F HN 0.072 nan 8.300 nan 0.000 0.486 167 R N -0.017 120.406 120.500 -0.129 0.000 2.081 167 R HA -0.142 4.209 4.340 0.018 0.000 0.235 167 R C 2.521 178.702 176.300 -0.198 0.000 1.131 167 R CA 1.687 57.701 56.100 -0.142 0.000 0.960 167 R CB -0.648 29.531 30.300 -0.202 0.000 0.856 167 R HN 0.386 nan 8.270 nan 0.000 0.436 168 S N 0.655 116.228 115.700 -0.212 0.000 2.402 168 S HA -0.076 4.404 4.470 0.018 0.000 0.229 168 S C 2.063 176.585 174.600 -0.129 0.000 1.021 168 S CA 0.785 58.829 58.200 -0.260 0.000 0.974 168 S CB -0.342 62.789 63.200 -0.115 0.000 0.800 168 S HN 0.218 nan 8.310 nan 0.000 0.484 169 L N 1.215 122.349 121.223 -0.148 0.000 2.072 169 L HA 0.052 4.403 4.340 0.018 0.000 0.205 169 L C 3.237 179.912 176.870 -0.325 0.000 1.079 169 L CA 1.061 55.719 54.840 -0.303 0.000 0.752 169 L CB -0.873 41.015 42.059 -0.284 0.000 0.906 169 L HN 0.465 nan 8.230 nan 0.000 0.436 170 A N -0.567 122.196 122.820 -0.096 0.000 1.940 170 A HA -0.297 4.034 4.320 0.018 0.000 0.219 170 A C 2.186 179.812 177.584 0.071 0.000 1.176 170 A CA 1.699 53.748 52.037 0.019 0.000 0.631 170 A CB -0.865 18.189 19.000 0.089 0.000 0.814 170 A HN 0.496 nan 8.150 nan 0.000 0.446 171 Y N 1.170 121.418 120.300 -0.087 0.000 2.133 171 Y HA -0.172 4.397 4.550 0.032 0.000 0.287 171 Y C 2.152 178.157 175.900 0.176 0.000 1.134 171 Y CA 2.040 60.131 58.100 -0.014 0.000 1.133 171 Y CB -0.241 38.077 38.460 -0.237 0.000 0.987 171 Y HN 0.405 nan 8.280 nan 0.000 0.502 172 I N -2.355 118.327 120.570 0.187 0.000 2.394 172 I HA -0.239 3.941 4.170 0.018 0.000 0.251 172 I C 1.884 178.192 176.117 0.319 0.000 1.136 172 I CA 1.813 63.264 61.300 0.253 0.000 1.425 172 I CB -0.977 37.233 38.000 0.349 0.000 1.079 172 I HN 0.246 nan 8.210 nan 0.000 0.425 173 H N 1.480 120.628 119.070 0.130 0.000 2.457 173 H HA -0.093 4.474 4.556 0.019 0.000 0.294 173 H C 2.590 177.935 175.328 0.029 0.000 1.064 173 H CA 1.065 57.170 56.048 0.095 0.000 1.330 173 H CB 0.116 29.933 29.762 0.092 0.000 1.395 173 H HN 0.579 nan 8.280 nan 0.000 0.541 174 S N 0.488 116.224 115.700 0.061 0.000 2.474 174 S HA -0.130 4.351 4.470 0.018 0.000 0.235 174 S C 1.307 175.735 174.600 -0.286 0.000 0.997 174 S CA 0.814 58.919 58.200 -0.158 0.000 0.949 174 S CB -0.432 62.581 63.200 -0.312 0.000 0.766 174 S HN 0.274 nan 8.310 nan 0.000 0.517 175 F N 1.644 121.548 119.950 -0.078 0.000 2.693 175 F HA 0.447 4.969 4.527 -0.008 0.000 0.303 175 F C 1.907 177.694 175.800 -0.021 0.000 1.097 175 F CA 0.005 57.962 58.000 -0.072 0.000 1.330 175 F CB 0.081 39.011 39.000 -0.115 0.000 1.067 175 F HN 0.367 nan 8.300 nan 0.000 0.565 176 G N 1.159 110.046 108.800 0.145 0.000 2.159 176 G HA2 -0.314 3.657 3.960 0.018 0.000 0.256 176 G HA3 -0.314 3.657 3.960 0.018 0.000 0.256 176 G C 0.226 175.189 174.900 0.106 0.000 0.977 176 G CA -0.144 45.010 45.100 0.091 0.000 0.652 176 G HN 0.315 nan 8.290 nan 0.000 0.531 177 I N 0.584 121.263 120.570 0.183 0.000 2.395 177 I HA 0.428 4.609 4.170 0.018 0.000 0.289 177 I C 0.776 177.043 176.117 0.249 0.000 1.023 177 I CA -0.698 60.713 61.300 0.186 0.000 1.350 177 I CB 1.428 39.547 38.000 0.197 0.000 1.409 177 I HN 0.218 nan 8.210 nan 0.000 0.507 178 C N 6.551 125.956 119.300 0.175 0.000 2.351 178 C HA 0.292 4.763 4.460 0.018 0.000 0.326 178 C C 1.713 176.809 174.990 0.178 0.000 1.272 178 C CA -0.432 58.703 59.018 0.196 0.000 1.650 178 C CB 0.529 28.337 27.740 0.112 0.000 2.257 178 C HN 0.891 nan 8.230 nan 0.000 0.505 179 H N 3.704 122.838 119.070 0.107 0.000 2.326 179 H HA 0.002 4.568 4.556 0.018 0.000 0.301 179 H C 1.300 176.573 175.328 -0.091 0.000 1.081 179 H CA 2.203 58.198 56.048 -0.088 0.000 1.334 179 H CB 0.106 29.751 29.762 -0.194 0.000 1.385 179 H HN 0.890 nan 8.280 nan 0.000 0.504 180 R N -0.233 120.337 120.500 0.115 0.000 3.989 180 R HA -0.191 4.160 4.340 0.018 0.000 0.377 180 R C -0.622 175.713 176.300 0.058 0.000 1.158 180 R CA 1.076 57.205 56.100 0.047 0.000 1.035 180 R CB -1.757 28.533 30.300 -0.016 0.000 1.557 180 R HN 0.347 nan 8.270 nan 0.000 0.551 181 D N 0.069 120.614 120.400 0.241 0.000 3.453 181 D HA 0.175 4.825 4.640 0.018 0.000 0.312 181 D C -0.564 175.782 176.300 0.076 0.000 1.349 181 D CA -0.308 53.774 54.000 0.136 0.000 0.739 181 D CB 0.355 41.173 40.800 0.031 0.000 1.312 181 D HN 0.032 nan 8.370 nan 0.000 0.628 182 I N 2.552 123.104 120.570 -0.031 0.000 2.452 182 I HA 0.232 4.412 4.170 0.018 0.000 0.287 182 I C 0.605 176.544 176.117 -0.297 0.000 1.079 182 I CA 0.315 61.465 61.300 -0.249 0.000 1.387 182 I CB 0.074 37.967 38.000 -0.180 0.000 1.404 182 I HN 0.255 nan 8.210 nan 0.000 0.522 183 K N 6.103 126.254 120.400 -0.416 0.000 2.597 183 K HA 0.452 4.783 4.320 0.018 0.000 0.282 183 K C -2.944 173.401 176.600 -0.425 0.000 0.975 183 K CA -1.311 54.565 56.287 -0.686 0.000 0.867 183 K CB 1.337 33.472 32.500 -0.607 0.000 1.465 183 K HN -0.090 nan 8.250 nan 0.000 0.417 184 P HA -0.218 nan 4.420 nan 0.000 0.217 184 P C 0.728 177.988 177.300 -0.066 0.000 1.151 184 P CA 1.497 64.537 63.100 -0.099 0.000 0.849 184 P CB 0.142 31.912 31.700 0.116 0.000 0.787 185 Q N -1.646 118.070 119.800 -0.141 0.000 2.436 185 Q HA -0.036 4.315 4.340 0.018 0.000 0.209 185 Q C 0.835 176.746 176.000 -0.147 0.000 0.965 185 Q CA 0.615 56.317 55.803 -0.169 0.000 0.910 185 Q CB -0.360 28.191 28.738 -0.312 0.000 0.980 185 Q HN 0.315 nan 8.270 nan 0.000 0.491 186 N N -0.064 118.534 118.700 -0.169 0.000 2.203 186 N HA 0.140 4.891 4.740 0.018 0.000 0.207 186 N C -0.680 174.725 175.510 -0.175 0.000 1.130 186 N CA 0.228 53.182 53.050 -0.161 0.000 0.861 186 N CB 0.764 39.145 38.487 -0.177 0.000 1.005 186 N HN 0.148 nan 8.380 nan 0.000 0.507 187 L N 1.824 122.944 121.223 -0.172 0.000 2.321 187 L HA 0.427 4.777 4.340 0.018 0.000 0.272 187 L C -0.139 176.626 176.870 -0.176 0.000 1.050 187 L CA -0.390 54.340 54.840 -0.183 0.000 0.893 187 L CB 0.814 42.752 42.059 -0.201 0.000 1.272 187 L HN -0.213 nan 8.230 nan 0.000 0.435 188 L N 3.955 125.084 121.223 -0.156 0.000 2.395 188 L HA 0.524 4.875 4.340 0.018 0.000 0.269 188 L C -0.204 176.552 176.870 -0.191 0.000 1.133 188 L CA -0.362 54.381 54.840 -0.162 0.000 0.812 188 L CB 1.002 42.973 42.059 -0.146 0.000 1.125 188 L HN 0.460 nan 8.230 nan 0.000 0.452 189 L N 1.505 122.610 121.223 -0.197 0.000 2.388 189 L HA 0.451 4.802 4.340 0.018 0.000 0.264 189 L C -0.909 175.883 176.870 -0.131 0.000 0.998 189 L CA -0.658 54.062 54.840 -0.201 0.000 0.817 189 L CB 2.525 44.405 42.059 -0.299 0.000 1.338 189 L HN 0.509 nan 8.230 nan 0.000 0.414 190 D N 2.587 122.940 120.400 -0.078 0.000 2.414 190 D HA 0.298 4.949 4.640 0.018 0.000 0.232 190 D C -2.024 174.274 176.300 -0.002 0.000 1.070 190 D CA -1.962 52.015 54.000 -0.039 0.000 0.839 190 D CB 2.403 43.192 40.800 -0.018 0.000 1.079 190 D HN 0.121 nan 8.370 nan 0.000 0.521 191 P HA -0.137 nan 4.420 nan 0.000 0.216 191 P C 0.704 178.034 177.300 0.050 0.000 1.157 191 P CA 1.078 64.185 63.100 0.013 0.000 0.880 191 P CB 0.424 32.117 31.700 -0.013 0.000 0.791 192 D N -1.350 119.075 120.400 0.041 0.000 2.117 192 D HA -0.107 4.544 4.640 0.018 0.000 0.198 192 D C 1.915 178.252 176.300 0.062 0.000 0.982 192 D CA 2.123 56.152 54.000 0.049 0.000 0.828 192 D CB -1.013 39.808 40.800 0.034 0.000 0.967 192 D HN 0.310 nan 8.370 nan 0.000 0.464 193 T N -2.403 112.183 114.554 0.053 0.000 3.057 193 T HA 0.402 4.763 4.350 0.018 0.000 0.254 193 T C 1.324 176.072 174.700 0.080 0.000 1.094 193 T CA 0.842 62.972 62.100 0.049 0.000 1.088 193 T CB 0.267 69.150 68.868 0.024 0.000 0.934 193 T HN 0.212 nan 8.240 nan 0.000 0.497 194 A N -0.021 122.876 122.820 0.128 0.000 2.887 194 A HA -0.086 4.244 4.320 0.018 0.000 0.257 194 A C 0.393 178.088 177.584 0.184 0.000 1.372 194 A CA 0.612 52.790 52.037 0.236 0.000 0.879 194 A CB -2.638 16.520 19.000 0.263 0.000 1.082 194 A HN 0.609 nan 8.150 nan 0.000 0.703 195 V N 0.236 120.196 119.914 0.077 0.000 2.583 195 V HA 0.538 4.668 4.120 0.018 0.000 0.287 195 V C 0.565 176.654 176.094 -0.008 0.000 1.051 195 V CA 0.539 62.856 62.300 0.028 0.000 1.010 195 V CB 1.575 33.392 31.823 -0.011 0.000 0.988 195 V HN 0.675 nan 8.190 nan 0.000 0.478 196 L N 5.782 126.996 121.223 -0.015 0.000 2.346 196 L HA 0.664 5.015 4.340 0.018 0.000 0.274 196 L C -0.525 176.306 176.870 -0.065 0.000 1.007 196 L CA -0.489 54.300 54.840 -0.086 0.000 0.818 196 L CB 1.529 43.532 42.059 -0.093 0.000 1.284 196 L HN 0.569 nan 8.230 nan 0.000 0.424 197 K N 4.820 125.170 120.400 -0.083 0.000 2.507 197 K HA 0.376 4.707 4.320 0.018 0.000 0.251 197 K C -1.420 175.151 176.600 -0.048 0.000 0.943 197 K CA -0.819 55.441 56.287 -0.045 0.000 0.794 197 K CB 2.437 34.915 32.500 -0.037 0.000 1.188 197 K HN 0.416 nan 8.250 nan 0.000 0.428 198 L N 3.885 125.101 121.223 -0.012 0.000 2.397 198 L HA 0.315 4.666 4.340 0.018 0.000 0.271 198 L C -0.308 176.625 176.870 0.105 0.000 1.148 198 L CA 0.235 55.059 54.840 -0.027 0.000 0.825 198 L CB 0.370 42.408 42.059 -0.036 0.000 1.117 198 L HN 0.915 nan 8.230 nan 0.000 0.456 199 C N 2.103 121.431 119.300 0.046 0.000 3.259 199 C HA 0.724 5.195 4.460 0.018 0.000 0.328 199 C C -0.389 174.670 174.990 0.114 0.000 1.425 199 C CA -0.667 58.443 59.018 0.153 0.000 1.465 199 C CB 1.358 29.132 27.740 0.056 0.000 1.890 199 C HN 0.990 nan 8.230 nan 0.000 0.450 200 D N -0.255 120.233 120.400 0.146 0.000 4.044 200 D HA -0.160 4.491 4.640 0.018 0.000 0.242 200 D C -0.633 175.577 176.300 -0.151 0.000 1.076 200 D CA 0.433 54.451 54.000 0.030 0.000 1.171 200 D CB -1.030 39.745 40.800 -0.042 0.000 0.866 200 D HN 0.611 nan 8.370 nan 0.000 0.413 201 F N 0.673 120.542 119.950 -0.135 0.000 2.660 201 F HA 0.353 4.888 4.527 0.013 0.000 0.297 201 F C 2.263 177.911 175.800 -0.253 0.000 1.132 201 F CA 0.264 58.120 58.000 -0.239 0.000 1.372 201 F CB 0.528 39.444 39.000 -0.139 0.000 1.003 201 F HN 0.382 nan 8.300 nan 0.000 0.524 202 G N -0.820 107.869 108.800 -0.185 0.000 2.498 202 G HA2 -0.166 3.805 3.960 0.018 0.000 0.219 202 G HA3 -0.166 3.805 3.960 0.018 0.000 0.219 202 G C 1.548 176.286 174.900 -0.271 0.000 1.119 202 G CA 0.945 45.884 45.100 -0.268 0.000 0.766 202 G HN 0.342 nan 8.290 nan 0.000 0.552 203 S N -0.342 115.192 115.700 -0.277 0.000 2.559 203 S HA 0.550 5.031 4.470 0.018 0.000 0.226 203 S C 1.169 175.659 174.600 -0.184 0.000 1.000 203 S CA 0.001 58.076 58.200 -0.209 0.000 0.948 203 S CB 0.620 63.703 63.200 -0.195 0.000 0.870 203 S HN 0.594 nan 8.310 nan 0.000 0.497 204 A N 2.258 124.944 122.820 -0.223 0.000 2.425 204 A HA 0.566 4.896 4.320 0.018 0.000 0.242 204 A C 0.241 177.816 177.584 -0.015 0.000 1.077 204 A CA 0.228 52.195 52.037 -0.117 0.000 0.781 204 A CB 0.283 19.285 19.000 0.003 0.000 1.020 204 A HN 0.319 nan 8.150 nan 0.000 0.494 205 K N 0.779 121.195 120.400 0.026 0.000 2.572 205 K HA 0.235 4.565 4.320 0.018 0.000 0.263 205 K C -1.088 175.538 176.600 0.043 0.000 0.932 205 K CA -0.472 55.832 56.287 0.028 0.000 0.838 205 K CB 1.312 33.820 32.500 0.013 0.000 1.366 205 K HN 0.864 nan 8.250 nan 0.000 0.425 206 Q N 4.686 124.506 119.800 0.033 0.000 2.293 206 Q HA 0.225 4.576 4.340 0.018 0.000 0.263 206 Q C -1.055 174.950 176.000 0.008 0.000 1.002 206 Q CA -0.308 55.516 55.803 0.035 0.000 0.910 206 Q CB 0.577 29.335 28.738 0.033 0.000 1.185 206 Q HN 0.472 nan 8.270 nan 0.000 0.401 207 L N 5.013 126.235 121.223 -0.001 0.000 2.260 207 L HA 0.366 4.717 4.340 0.018 0.000 0.289 207 L C -0.740 176.104 176.870 -0.042 0.000 1.057 207 L CA -0.859 53.955 54.840 -0.043 0.000 0.811 207 L CB 1.209 43.233 42.059 -0.059 0.000 1.184 207 L HN 0.452 nan 8.230 nan 0.000 0.429 208 V N 4.200 124.083 119.914 -0.051 0.000 2.370 208 V HA 0.311 4.442 4.120 0.018 0.000 0.283 208 V C 0.545 176.606 176.094 -0.055 0.000 1.023 208 V CA -0.764 61.511 62.300 -0.040 0.000 0.857 208 V CB 1.388 33.194 31.823 -0.028 0.000 0.985 208 V HN 0.750 nan 8.190 nan 0.000 0.443 209 R N 3.225 123.697 120.500 -0.046 0.000 2.678 209 R HA 0.230 4.580 4.340 0.018 0.000 0.264 209 R C 1.352 177.624 176.300 -0.046 0.000 0.995 209 R CA 1.412 57.483 56.100 -0.049 0.000 1.098 209 R CB 0.052 30.332 30.300 -0.032 0.000 0.949 209 R HN 1.174 nan 8.270 nan 0.000 0.422 210 G N 2.124 110.893 108.800 -0.051 0.000 2.267 210 G HA2 -0.301 3.669 3.960 0.018 0.000 0.257 210 G HA3 -0.301 3.669 3.960 0.018 0.000 0.257 210 G C -0.232 174.637 174.900 -0.051 0.000 0.998 210 G CA 0.553 45.627 45.100 -0.044 0.000 0.620 210 G HN 0.659 nan 8.290 nan 0.000 0.529 211 E N 1.300 121.460 120.200 -0.065 0.000 2.231 211 E HA 0.482 4.843 4.350 0.018 0.000 0.277 211 E C -2.544 173.993 176.600 -0.105 0.000 0.999 211 E CA -1.815 54.544 56.400 -0.069 0.000 0.827 211 E CB 1.500 31.163 29.700 -0.061 0.000 1.101 211 E HN 0.191 nan 8.360 nan 0.000 0.393 212 P HA 0.253 nan 4.420 nan 0.000 0.286 212 P C -1.051 176.169 177.300 -0.134 0.000 1.261 212 P CA -0.603 62.430 63.100 -0.111 0.000 0.821 212 P CB 0.842 32.507 31.700 -0.058 0.000 1.013 213 N N 0.066 118.650 118.700 -0.192 0.000 2.242 213 N HA 0.290 5.041 4.740 0.018 0.000 0.292 213 N C -0.787 174.693 175.510 -0.051 0.000 1.125 213 N CA -0.639 52.315 53.050 -0.159 0.000 0.783 213 N CB 2.160 40.466 38.487 -0.302 0.000 1.558 213 N HN 0.185 nan 8.380 nan 0.000 0.472 214 V N -0.081 119.779 119.914 -0.089 0.000 2.901 214 V HA 0.102 4.233 4.120 0.018 0.000 0.307 214 V C 1.307 177.316 176.094 -0.141 0.000 1.084 214 V CA 0.173 62.323 62.300 -0.250 0.000 1.184 214 V CB 0.697 32.069 31.823 -0.751 0.000 0.941 214 V HN 0.859 nan 8.190 nan 0.000 0.493 215 S N 2.094 117.717 115.700 -0.128 0.000 2.540 215 S HA 0.098 4.579 4.470 0.018 0.000 0.218 215 S C 0.890 175.448 174.600 -0.071 0.000 0.977 215 S CA 0.318 58.500 58.200 -0.029 0.000 0.918 215 S CB -0.549 62.695 63.200 0.075 0.000 0.806 215 S HN 1.175 nan 8.310 nan 0.000 0.496 216 Y N 1.602 121.915 120.300 0.021 0.000 2.596 216 Y HA 0.627 5.191 4.550 0.022 0.000 0.316 216 Y C 0.045 175.938 175.900 -0.013 0.000 1.156 216 Y CA -2.329 55.770 58.100 -0.002 0.000 1.300 216 Y CB -1.355 37.110 38.460 0.008 0.000 1.130 216 Y HN 0.247 nan 8.280 nan 0.000 0.518 217 I N -2.124 118.400 120.570 -0.078 0.000 3.078 217 I HA 0.619 4.800 4.170 0.018 0.000 0.318 217 I C 0.529 176.627 176.117 -0.033 0.000 1.016 217 I CA -1.808 59.466 61.300 -0.043 0.000 1.130 217 I CB 0.568 38.506 38.000 -0.104 0.000 1.397 217 I HN 0.199 nan 8.210 nan 0.000 0.570 218 C N 1.307 120.602 119.300 -0.008 0.000 0.168 218 C HA -0.072 4.398 4.460 0.018 0.000 0.017 218 C C 0.411 175.433 174.990 0.054 0.000 0.171 218 C CA 0.048 59.081 59.018 0.026 0.000 0.499 218 C CB -1.911 25.838 27.740 0.014 0.000 3.212 218 C HN 1.101 nan 8.230 nan 0.000 1.118 219 S N 4.128 119.885 115.700 0.095 0.000 2.610 219 S HA 0.595 5.075 4.470 0.018 0.000 0.273 219 S C 0.063 174.738 174.600 0.125 0.000 1.274 219 S CA -0.286 57.970 58.200 0.093 0.000 1.023 219 S CB 1.084 64.336 63.200 0.087 0.000 0.962 219 S HN 0.952 nan 8.310 nan 0.000 0.523 220 R N 1.289 121.778 120.500 -0.018 0.000 2.537 220 R HA 0.041 4.392 4.340 0.018 0.000 0.281 220 R C -0.392 175.791 176.300 -0.194 0.000 0.988 220 R CA 0.568 56.604 56.100 -0.107 0.000 1.077 220 R CB -0.493 29.666 30.300 -0.235 0.000 0.932 220 R HN 0.988 nan 8.270 nan 0.000 0.409 221 Y N -0.253 119.988 120.300 -0.098 0.000 3.286 221 Y HA -0.336 4.225 4.550 0.018 0.000 0.415 221 Y C 0.285 175.925 175.900 -0.434 0.000 1.421 221 Y CA 0.679 58.576 58.100 -0.338 0.000 1.883 221 Y CB -1.375 36.660 38.460 -0.709 0.000 0.896 221 Y HN 0.636 nan 8.280 nan 0.000 0.425 222 Y N 1.041 121.550 120.300 0.348 0.000 2.507 222 Y HA 0.285 4.845 4.550 0.018 0.000 0.254 222 Y C 0.878 176.991 175.900 0.354 0.000 1.171 222 Y CA -0.416 57.889 58.100 0.341 0.000 1.238 222 Y CB 0.282 38.869 38.460 0.211 0.000 1.148 222 Y HN -0.158 nan 8.280 nan 0.000 0.525 223 R N 1.417 122.094 120.500 0.296 0.000 2.389 223 R HA 0.515 4.865 4.340 0.018 0.000 0.295 223 R C 0.333 176.543 176.300 -0.149 0.000 1.075 223 R CA -0.210 55.944 56.100 0.091 0.000 1.005 223 R CB 0.798 31.094 30.300 -0.007 0.000 0.987 223 R HN 0.151 nan 8.270 nan 0.000 0.452 224 A N 5.120 127.705 122.820 -0.391 0.000 2.425 224 A HA 0.188 4.519 4.320 0.018 0.000 0.242 224 A C -1.435 175.673 177.584 -0.793 0.000 1.077 224 A CA -1.208 50.181 52.037 -1.079 0.000 0.781 224 A CB 0.059 18.741 19.000 -0.531 0.000 1.020 224 A HN 0.473 nan 8.150 nan 0.000 0.494 225 P HA -0.218 nan 4.420 nan 0.000 0.215 225 P C 1.326 178.473 177.300 -0.255 0.000 1.153 225 P CA 1.689 64.459 63.100 -0.550 0.000 0.853 225 P CB 0.011 31.513 31.700 -0.329 0.000 0.788 226 E N 0.264 120.401 120.200 -0.105 0.000 2.209 226 E HA -0.173 4.188 4.350 0.018 0.000 0.196 226 E C 1.902 178.505 176.600 0.006 0.000 0.993 226 E CA 1.236 57.678 56.400 0.071 0.000 0.819 226 E CB -1.289 28.452 29.700 0.068 0.000 0.745 226 E HN 0.300 nan 8.360 nan 0.000 0.477 227 L N 0.369 121.502 121.223 -0.151 0.000 2.131 227 L HA 0.002 4.352 4.340 0.018 0.000 0.206 227 L C 2.747 179.542 176.870 -0.125 0.000 1.087 227 L CA 0.605 55.348 54.840 -0.161 0.000 0.767 227 L CB -0.298 41.607 42.059 -0.257 0.000 0.917 227 L HN 0.040 nan 8.230 nan 0.000 0.441 228 I N -0.820 119.615 120.570 -0.225 0.000 2.315 228 I HA -0.269 3.912 4.170 0.018 0.000 0.248 228 I C 1.832 177.818 176.117 -0.218 0.000 1.117 228 I CA 1.338 62.479 61.300 -0.266 0.000 1.404 228 I CB -0.206 37.533 38.000 -0.434 0.000 1.071 228 I HN 0.118 nan 8.210 nan 0.000 0.419 229 F N 1.075 120.991 119.950 -0.057 0.000 2.802 229 F HA 0.181 4.717 4.527 0.016 0.000 0.300 229 F C 1.868 177.660 175.800 -0.013 0.000 1.168 229 F CA 0.554 58.533 58.000 -0.035 0.000 1.433 229 F CB -0.728 38.246 39.000 -0.044 0.000 1.115 229 F HN 0.206 nan 8.300 nan 0.000 0.582 230 G N 0.130 109.009 108.800 0.133 0.000 2.136 230 G HA2 -0.143 3.828 3.960 0.018 0.000 0.242 230 G HA3 -0.143 3.828 3.960 0.018 0.000 0.242 230 G C 0.493 175.465 174.900 0.120 0.000 0.989 230 G CA -0.098 45.068 45.100 0.110 0.000 0.682 230 G HN 0.658 nan 8.290 nan 0.000 0.522 231 A N -0.200 122.704 122.820 0.141 0.000 2.466 231 A HA 0.654 4.985 4.320 0.018 0.000 0.238 231 A C 1.485 179.196 177.584 0.212 0.000 1.074 231 A CA 1.549 53.677 52.037 0.153 0.000 0.774 231 A CB 0.311 19.412 19.000 0.168 0.000 1.015 231 A HN 1.582 nan 8.150 nan 0.000 0.498 232 T N -2.220 112.405 114.554 0.119 0.000 3.043 232 T HA 0.175 4.535 4.350 0.018 0.000 0.272 232 T C 0.035 174.641 174.700 -0.155 0.000 0.990 232 T CA 0.497 62.618 62.100 0.037 0.000 0.897 232 T CB 0.024 68.897 68.868 0.008 0.000 1.111 232 T HN 0.685 nan 8.240 nan 0.000 0.529 233 D N 0.912 121.252 120.400 -0.101 0.000 2.593 233 D HA 0.108 4.758 4.640 0.018 0.000 0.241 233 D C 0.253 176.468 176.300 -0.141 0.000 1.257 233 D CA -0.839 53.065 54.000 -0.161 0.000 0.828 233 D CB -0.953 39.808 40.800 -0.065 0.000 1.049 233 D HN 0.595 nan 8.370 nan 0.000 0.490 234 Y N 0.520 120.814 120.300 -0.010 0.000 2.330 234 Y HA 0.476 5.040 4.550 0.024 0.000 0.341 234 Y C 0.961 176.855 175.900 -0.011 0.000 1.278 234 Y CA -0.821 57.276 58.100 -0.005 0.000 1.453 234 Y CB 0.074 38.530 38.460 -0.007 0.000 1.342 234 Y HN -0.038 nan 8.280 nan 0.000 0.590 235 T N -2.705 111.976 114.554 0.211 0.000 2.844 235 T HA 0.313 4.674 4.350 0.018 0.000 0.274 235 T C 0.775 175.560 174.700 0.142 0.000 0.991 235 T CA -0.423 61.739 62.100 0.104 0.000 0.983 235 T CB 0.943 69.840 68.868 0.049 0.000 1.310 235 T HN 0.623 nan 8.240 nan 0.000 0.596 236 S N 0.740 116.432 115.700 -0.014 0.000 2.500 236 S HA -0.059 4.421 4.470 0.018 0.000 0.239 236 S C 2.069 176.660 174.600 -0.014 0.000 0.989 236 S CA 1.050 59.151 58.200 -0.166 0.000 0.951 236 S CB -0.770 62.033 63.200 -0.661 0.000 0.759 236 S HN 0.871 nan 8.310 nan 0.000 0.523 237 S N 1.933 117.683 115.700 0.084 0.000 2.595 237 S HA -0.036 4.445 4.470 0.018 0.000 0.235 237 S C 1.663 176.397 174.600 0.223 0.000 0.974 237 S CA 0.576 58.881 58.200 0.174 0.000 0.942 237 S CB -0.985 62.314 63.200 0.164 0.000 0.766 237 S HN 0.775 nan 8.310 nan 0.000 0.536 238 I N -0.780 119.897 120.570 0.178 0.000 2.439 238 I HA -0.037 4.144 4.170 0.018 0.000 0.251 238 I C 1.580 177.841 176.117 0.241 0.000 1.139 238 I CA 1.313 62.706 61.300 0.155 0.000 1.438 238 I CB -0.512 37.475 38.000 -0.021 0.000 1.085 238 I HN -0.029 nan 8.210 nan 0.000 0.427 239 D N 1.591 122.140 120.400 0.248 0.000 2.178 239 D HA -0.102 4.549 4.640 0.018 0.000 0.201 239 D C 2.484 178.957 176.300 0.288 0.000 0.980 239 D CA 1.200 55.362 54.000 0.271 0.000 0.842 239 D CB -0.129 40.901 40.800 0.385 0.000 0.948 239 D HN 0.303 nan 8.370 nan 0.000 0.472 240 V N 0.666 120.786 119.914 0.343 0.000 2.427 240 V HA -0.164 3.967 4.120 0.018 0.000 0.248 240 V C 2.127 178.418 176.094 0.329 0.000 1.051 240 V CA 1.060 63.570 62.300 0.350 0.000 1.048 240 V CB -0.385 31.629 31.823 0.318 0.000 0.666 240 V HN 0.401 nan 8.190 nan 0.000 0.456 241 W N 1.023 122.431 121.300 0.181 0.000 2.355 241 W HA -0.194 4.476 4.660 0.016 0.000 0.309 241 W C 2.460 179.099 176.519 0.200 0.000 1.206 241 W CA 1.981 59.433 57.345 0.179 0.000 1.284 241 W CB -0.509 29.041 29.460 0.150 0.000 1.145 241 W HN 0.309 nan 8.180 nan 0.000 0.502 242 S N 1.114 117.083 115.700 0.448 0.000 2.359 242 S HA -0.200 4.281 4.470 0.018 0.000 0.224 242 S C 2.156 176.857 174.600 0.169 0.000 1.035 242 S CA 2.065 60.476 58.200 0.352 0.000 1.018 242 S CB -0.908 62.446 63.200 0.256 0.000 0.876 242 S HN 0.370 nan 8.310 nan 0.000 0.448 243 A N 1.334 124.212 122.820 0.096 0.000 1.940 243 A HA 0.026 4.357 4.320 0.018 0.000 0.219 243 A C 2.329 179.917 177.584 0.007 0.000 1.176 243 A CA 1.802 53.821 52.037 -0.030 0.000 0.631 243 A CB -1.387 17.553 19.000 -0.100 0.000 0.814 243 A HN 0.536 nan 8.150 nan 0.000 0.446 244 G N -1.102 107.715 108.800 0.029 0.000 2.422 244 G HA2 -0.234 3.737 3.960 0.018 0.000 0.218 244 G HA3 -0.234 3.737 3.960 0.018 0.000 0.218 244 G C 1.526 176.358 174.900 -0.113 0.000 1.146 244 G CA 1.281 46.339 45.100 -0.070 0.000 0.769 244 G HN 0.530 nan 8.290 nan 0.000 0.547 245 C N -0.150 119.103 119.300 -0.079 0.000 2.440 245 C HA 0.048 4.519 4.460 0.018 0.000 0.278 245 C C 3.031 178.098 174.990 0.127 0.000 1.295 245 C CA 0.514 59.536 59.018 0.007 0.000 1.738 245 C CB -0.770 27.086 27.740 0.192 0.000 1.987 245 C HN 0.291 nan 8.230 nan 0.000 0.492 246 V N 0.947 120.951 119.914 0.149 0.000 2.358 246 V HA -0.176 3.955 4.120 0.018 0.000 0.246 246 V C 2.358 178.480 176.094 0.047 0.000 1.047 246 V CA 1.893 64.258 62.300 0.109 0.000 1.035 246 V CB -0.731 31.086 31.823 -0.011 0.000 0.658 246 V HN 0.518 nan 8.190 nan 0.000 0.452 247 L N 1.204 122.426 121.223 -0.002 0.000 1.994 247 L HA -0.090 4.261 4.340 0.018 0.000 0.208 247 L C 2.487 179.318 176.870 -0.064 0.000 1.071 247 L CA 2.509 57.326 54.840 -0.039 0.000 0.745 247 L CB -1.103 40.908 42.059 -0.079 0.000 0.892 247 L HN 0.203 nan 8.230 nan 0.000 0.431 248 A N -0.678 122.117 122.820 -0.041 0.000 1.917 248 A HA -0.327 4.004 4.320 0.018 0.000 0.219 248 A C 2.346 179.996 177.584 0.109 0.000 1.182 248 A CA 2.089 54.178 52.037 0.086 0.000 0.633 248 A CB -0.910 18.125 19.000 0.058 0.000 0.819 248 A HN 0.681 nan 8.150 nan 0.000 0.448 249 E N -0.273 119.956 120.200 0.049 0.000 2.110 249 E HA -0.150 4.211 4.350 0.018 0.000 0.193 249 E C 1.874 178.513 176.600 0.065 0.000 0.988 249 E CA 1.094 57.529 56.400 0.060 0.000 0.804 249 E CB -0.208 29.559 29.700 0.111 0.000 0.745 249 E HN 0.651 nan 8.360 nan 0.000 0.458 250 L N 0.411 121.665 121.223 0.052 0.000 2.217 250 L HA -0.129 4.222 4.340 0.018 0.000 0.211 250 L C 2.361 179.237 176.870 0.011 0.000 1.107 250 L CA 0.524 55.387 54.840 0.039 0.000 0.783 250 L CB -0.196 41.894 42.059 0.051 0.000 0.919 250 L HN 0.255 nan 8.230 nan 0.000 0.442 251 L N -0.889 120.326 121.223 -0.013 0.000 2.131 251 L HA -0.131 4.219 4.340 0.018 0.000 0.206 251 L C 2.334 179.264 176.870 0.100 0.000 1.087 251 L CA 0.847 55.658 54.840 -0.048 0.000 0.767 251 L CB -0.202 41.665 42.059 -0.319 0.000 0.917 251 L HN 0.232 nan 8.230 nan 0.000 0.441 252 L N -0.743 120.591 121.223 0.185 0.000 2.179 252 L HA 0.053 4.404 4.340 0.018 0.000 0.208 252 L C 1.633 178.549 176.870 0.078 0.000 1.096 252 L CA 0.949 55.889 54.840 0.167 0.000 0.779 252 L CB -0.336 41.794 42.059 0.118 0.000 0.922 252 L HN 0.518 nan 8.230 nan 0.000 0.443 253 G N -0.122 108.714 108.800 0.060 0.000 2.176 253 G HA2 -0.238 3.732 3.960 0.018 0.000 0.232 253 G HA3 -0.238 3.732 3.960 0.018 0.000 0.232 253 G C 0.125 175.042 174.900 0.029 0.000 0.986 253 G CA 0.350 45.478 45.100 0.047 0.000 0.643 253 G HN 0.485 nan 8.290 nan 0.000 0.522 254 Q N -1.279 118.530 119.800 0.014 0.000 2.633 254 Q HA 0.611 4.962 4.340 0.018 0.000 0.289 254 Q C -3.388 172.580 176.000 -0.053 0.000 0.940 254 Q CA -2.002 53.793 55.803 -0.014 0.000 0.785 254 Q CB 1.368 30.084 28.738 -0.038 0.000 1.467 254 Q HN 0.073 nan 8.270 nan 0.000 0.401 255 P HA 0.045 nan 4.420 nan 0.000 0.264 255 P C -0.035 177.089 177.300 -0.294 0.000 1.183 255 P CA 0.229 63.197 63.100 -0.220 0.000 0.763 255 P CB 0.495 31.915 31.700 -0.466 0.000 0.807 256 I N 2.083 122.434 120.570 -0.366 0.000 2.716 256 I HA -0.013 4.168 4.170 0.018 0.000 0.259 256 I C -0.044 175.706 176.117 -0.611 0.000 1.172 256 I CA 0.923 61.891 61.300 -0.553 0.000 1.478 256 I CB 0.238 37.766 38.000 -0.788 0.000 1.104 256 I HN 0.131 nan 8.210 nan 0.000 0.439 257 F N 2.910 122.761 119.950 -0.166 0.000 2.523 257 F HA 0.452 4.989 4.527 0.017 0.000 0.322 257 F C -2.252 173.417 175.800 -0.217 0.000 1.361 257 F CA -3.331 54.597 58.000 -0.119 0.000 1.151 257 F CB -0.405 38.613 39.000 0.030 0.000 1.391 257 F HN -0.065 nan 8.300 nan 0.000 0.566 258 P HA 0.557 nan 4.420 nan 0.000 0.274 258 P C 0.014 177.305 177.300 -0.014 0.000 1.246 258 P CA -0.060 62.779 63.100 -0.436 0.000 0.795 258 P CB 2.020 33.443 31.700 -0.461 0.000 1.006 259 G N 0.431 109.334 108.800 0.172 0.000 2.282 259 G HA2 0.048 4.019 3.960 0.018 0.000 0.274 259 G HA3 0.048 4.019 3.960 0.018 0.000 0.274 259 G C -0.400 174.618 174.900 0.197 0.000 1.718 259 G CA -0.489 44.701 45.100 0.150 0.000 0.927 259 G HN 0.312 nan 8.290 nan 0.000 0.733 260 D N -0.177 120.294 120.400 0.117 0.000 2.347 260 D HA 0.155 4.806 4.640 0.018 0.000 0.213 260 D C 1.669 177.995 176.300 0.043 0.000 0.985 260 D CA 1.486 55.533 54.000 0.078 0.000 0.879 260 D CB 0.577 41.411 40.800 0.057 0.000 0.919 260 D HN 0.705 nan 8.370 nan 0.000 0.526 261 S N -2.045 113.678 115.700 0.039 0.000 2.634 261 S HA 0.583 5.064 4.470 0.018 0.000 0.296 261 S C 1.336 175.941 174.600 0.008 0.000 1.104 261 S CA -0.408 57.802 58.200 0.017 0.000 0.920 261 S CB 1.856 65.062 63.200 0.011 0.000 1.111 261 S HN -0.029 nan 8.310 nan 0.000 0.493 262 G N 0.714 109.504 108.800 -0.016 0.000 2.440 262 G HA2 -0.137 3.834 3.960 0.018 0.000 0.218 262 G HA3 -0.137 3.834 3.960 0.018 0.000 0.218 262 G C 1.162 176.025 174.900 -0.062 0.000 1.154 262 G CA 1.040 46.108 45.100 -0.054 0.000 0.767 262 G HN 0.654 nan 8.290 nan 0.000 0.552 263 V N 1.397 121.290 119.914 -0.034 0.000 2.282 263 V HA -0.201 3.930 4.120 0.018 0.000 0.249 263 V C 2.606 178.690 176.094 -0.016 0.000 1.057 263 V CA 2.350 64.637 62.300 -0.022 0.000 1.032 263 V CB -0.380 31.443 31.823 -0.001 0.000 0.645 263 V HN 0.319 nan 8.190 nan 0.000 0.447 264 D N -0.783 119.616 120.400 -0.002 0.000 2.144 264 D HA -0.160 4.491 4.640 0.018 0.000 0.200 264 D C 2.319 178.626 176.300 0.011 0.000 0.978 264 D CA 1.088 55.093 54.000 0.009 0.000 0.833 264 D CB -0.203 40.612 40.800 0.024 0.000 0.961 264 D HN 0.538 nan 8.370 nan 0.000 0.470 265 Q N 0.161 119.969 119.800 0.013 0.000 2.050 265 Q HA -0.069 4.282 4.340 0.018 0.000 0.202 265 Q C 2.502 178.474 176.000 -0.048 0.000 0.980 265 Q CA 0.767 56.583 55.803 0.022 0.000 0.840 265 Q CB -0.093 28.664 28.738 0.030 0.000 0.898 265 Q HN 0.281 nan 8.270 nan 0.000 0.424 266 L N -0.181 120.987 121.223 -0.092 0.000 2.083 266 L HA -0.192 4.159 4.340 0.018 0.000 0.209 266 L C 2.301 179.139 176.870 -0.053 0.000 1.083 266 L CA 0.695 55.466 54.840 -0.115 0.000 0.752 266 L CB -0.391 41.586 42.059 -0.137 0.000 0.899 266 L HN 0.126 nan 8.230 nan 0.000 0.433 267 V N -0.412 119.486 119.914 -0.027 0.000 2.332 267 V HA -0.258 3.873 4.120 0.018 0.000 0.248 267 V C 2.518 178.606 176.094 -0.010 0.000 1.055 267 V CA 1.632 63.925 62.300 -0.012 0.000 1.038 267 V CB -0.464 31.353 31.823 -0.009 0.000 0.651 267 V HN 0.445 nan 8.190 nan 0.000 0.450 268 E N -0.149 120.055 120.200 0.006 0.000 2.106 268 E HA -0.124 4.237 4.350 0.018 0.000 0.192 268 E C 2.161 178.800 176.600 0.064 0.000 0.984 268 E CA 1.205 57.646 56.400 0.068 0.000 0.806 268 E CB -0.232 29.560 29.700 0.153 0.000 0.750 268 E HN 0.581 nan 8.360 nan 0.000 0.458 269 I N 0.838 121.307 120.570 -0.168 0.000 2.202 269 I HA -0.236 3.945 4.170 0.018 0.000 0.242 269 I C 2.424 178.478 176.117 -0.106 0.000 1.091 269 I CA 0.905 61.927 61.300 -0.465 0.000 1.368 269 I CB -0.237 37.452 38.000 -0.519 0.000 1.058 269 I HN 0.021 nan 8.210 nan 0.000 0.410 270 I N 0.645 121.217 120.570 0.004 0.000 2.286 270 I HA -0.279 3.902 4.170 0.018 0.000 0.248 270 I C 2.401 178.530 176.117 0.018 0.000 1.115 270 I CA 1.355 62.700 61.300 0.076 0.000 1.392 270 I CB -0.385 37.654 38.000 0.065 0.000 1.065 270 I HN 0.175 nan 8.210 nan 0.000 0.418 271 K N 0.200 120.591 120.400 -0.015 0.000 2.152 271 K HA -0.138 4.193 4.320 0.018 0.000 0.206 271 K C 1.967 178.523 176.600 -0.075 0.000 1.048 271 K CA 1.176 57.432 56.287 -0.052 0.000 0.933 271 K CB 0.013 32.471 32.500 -0.070 0.000 0.721 271 K HN 0.202 nan 8.250 nan 0.000 0.447 272 V N 0.831 120.701 119.914 -0.073 0.000 2.403 272 V HA -0.091 4.040 4.120 0.018 0.000 0.239 272 V C 1.958 177.888 176.094 -0.274 0.000 1.041 272 V CA 1.024 63.198 62.300 -0.210 0.000 1.051 272 V CB -0.158 31.526 31.823 -0.231 0.000 0.704 272 V HN 0.220 nan 8.190 nan 0.000 0.472 273 L N 0.187 121.315 121.223 -0.158 0.000 2.395 273 L HA 0.316 4.666 4.340 0.018 0.000 0.218 273 L C 1.159 178.084 176.870 0.093 0.000 1.130 273 L CA 0.915 55.705 54.840 -0.083 0.000 0.826 273 L CB -0.837 41.102 42.059 -0.201 0.000 0.941 273 L HN 0.603 nan 8.230 nan 0.000 0.451 274 G N -0.003 108.854 108.800 0.096 0.000 2.730 274 G HA2 -0.206 3.765 3.960 0.018 0.000 0.686 274 G HA3 -0.206 3.765 3.960 0.018 0.000 0.686 274 G C -0.189 174.825 174.900 0.189 0.000 1.343 274 G CA -0.626 44.541 45.100 0.111 0.000 0.826 274 G HN 0.003 nan 8.290 nan 0.000 0.582 275 T N 3.187 117.795 114.554 0.090 0.000 2.934 275 T HA 0.438 4.799 4.350 0.018 0.000 0.306 275 T C -1.778 172.938 174.700 0.026 0.000 1.042 275 T CA 0.396 62.528 62.100 0.053 0.000 1.145 275 T CB 0.804 69.667 68.868 -0.008 0.000 0.982 275 T HN 0.571 nan 8.240 nan 0.000 0.544 276 P HA 0.259 nan 4.420 nan 0.000 0.278 276 P C 0.270 177.502 177.300 -0.114 0.000 1.238 276 P CA -0.627 62.258 63.100 -0.358 0.000 0.794 276 P CB 0.372 31.611 31.700 -0.767 0.000 0.955 277 T N -0.846 113.667 114.554 -0.068 0.000 2.788 277 T HA 0.168 4.529 4.350 0.018 0.000 0.287 277 T C 1.259 175.920 174.700 -0.066 0.000 1.007 277 T CA -0.487 61.604 62.100 -0.015 0.000 1.005 277 T CB 0.692 69.566 68.868 0.010 0.000 1.012 277 T HN 0.300 nan 8.240 nan 0.000 0.530 278 R N -0.048 120.416 120.500 -0.060 0.000 2.148 278 R HA -0.083 4.268 4.340 0.018 0.000 0.227 278 R C 2.277 178.521 176.300 -0.092 0.000 1.103 278 R CA 1.412 57.450 56.100 -0.104 0.000 0.983 278 R CB -0.198 30.038 30.300 -0.107 0.000 0.874 278 R HN 0.916 nan 8.270 nan 0.000 0.451 279 E N 0.218 120.385 120.200 -0.056 0.000 2.072 279 E HA -0.195 4.165 4.350 0.018 0.000 0.190 279 E C 1.814 178.392 176.600 -0.036 0.000 0.982 279 E CA 1.004 57.382 56.400 -0.037 0.000 0.803 279 E CB 0.161 29.856 29.700 -0.009 0.000 0.755 279 E HN 0.434 nan 8.360 nan 0.000 0.453 280 Q N 0.059 119.834 119.800 -0.040 0.000 2.167 280 Q HA -0.119 4.232 4.340 0.018 0.000 0.202 280 Q C 2.244 178.188 176.000 -0.093 0.000 0.970 280 Q CA 1.049 56.833 55.803 -0.030 0.000 0.855 280 Q CB 0.038 28.753 28.738 -0.039 0.000 0.911 280 Q HN 0.386 nan 8.270 nan 0.000 0.438 281 I N 0.303 120.770 120.570 -0.171 0.000 2.202 281 I HA -0.267 3.913 4.170 0.018 0.000 0.242 281 I C 2.617 178.613 176.117 -0.201 0.000 1.091 281 I CA 0.972 62.113 61.300 -0.266 0.000 1.368 281 I CB -0.300 37.505 38.000 -0.326 0.000 1.058 281 I HN 0.152 nan 8.210 nan 0.000 0.410 282 R N 1.390 121.807 120.500 -0.138 0.000 2.105 282 R HA -0.212 4.138 4.340 0.018 0.000 0.239 282 R C 1.882 178.146 176.300 -0.060 0.000 1.135 282 R CA 1.718 57.759 56.100 -0.098 0.000 0.967 282 R CB -0.110 30.147 30.300 -0.072 0.000 0.861 282 R HN 0.421 nan 8.270 nan 0.000 0.442 283 E N -0.553 119.626 120.200 -0.034 0.000 2.418 283 E HA -0.119 4.242 4.350 0.018 0.000 0.197 283 E C 1.730 178.343 176.600 0.022 0.000 1.026 283 E CA 0.940 57.343 56.400 0.005 0.000 0.862 283 E CB 0.156 29.876 29.700 0.034 0.000 0.799 283 E HN 0.451 nan 8.360 nan 0.000 0.518 284 M N -0.639 118.961 119.600 -0.001 0.000 2.557 284 M HA 0.136 4.627 4.480 0.018 0.000 0.262 284 M C 0.645 176.958 176.300 0.021 0.000 1.168 284 M CA 0.455 55.779 55.300 0.040 0.000 1.194 284 M CB 0.445 33.093 32.600 0.079 0.000 1.311 284 M HN -0.066 nan 8.290 nan 0.000 0.489 285 N N -1.098 117.563 118.700 -0.064 0.000 3.322 285 N HA 0.294 5.044 4.740 0.018 0.000 0.233 285 N C -2.851 172.588 175.510 -0.119 0.000 1.399 285 N CA -0.963 52.053 53.050 -0.058 0.000 0.894 285 N CB 1.193 39.677 38.487 -0.005 0.000 1.440 285 N HN -0.278 nan 8.380 nan 0.000 0.503 294 P HA -0.163 nan 4.420 nan 0.000 0.219 294 P C 0.050 177.202 177.300 -0.248 0.000 1.144 294 P CA 1.344 64.369 63.100 -0.124 0.000 0.806 294 P CB 0.068 31.739 31.700 -0.048 0.000 0.771 295 Q N -2.022 117.531 119.800 -0.412 0.000 2.478 295 Q HA -0.173 4.178 4.340 0.018 0.000 0.286 295 Q C -0.083 175.798 176.000 -0.198 0.000 1.299 295 Q CA 0.830 56.384 55.803 -0.414 0.000 0.826 295 Q CB -2.349 26.100 28.738 -0.481 0.000 1.199 295 Q HN 0.439 nan 8.270 nan 0.000 0.451 296 I N 0.281 120.776 120.570 -0.124 0.000 2.664 296 I HA 0.309 4.489 4.170 0.018 0.000 0.308 296 I C 0.688 176.783 176.117 -0.037 0.000 0.984 296 I CA -0.549 60.709 61.300 -0.069 0.000 1.213 296 I CB 1.267 39.237 38.000 -0.049 0.000 1.379 296 I HN -0.111 nan 8.210 nan 0.000 0.501 297 K N 2.958 123.345 120.400 -0.021 0.000 2.259 297 K HA 0.632 4.963 4.320 0.018 0.000 0.252 297 K C -0.552 176.057 176.600 0.014 0.000 0.936 297 K CA -0.811 55.477 56.287 0.002 0.000 0.810 297 K CB 1.918 34.418 32.500 -0.000 0.000 1.143 297 K HN 0.694 nan 8.250 nan 0.000 0.427 298 A N 1.912 124.745 122.820 0.022 0.000 2.616 298 A HA -0.135 4.196 4.320 0.018 0.000 0.234 298 A C -0.479 177.110 177.584 0.007 0.000 1.024 298 A CA 0.608 52.647 52.037 0.002 0.000 0.758 298 A CB -0.375 18.630 19.000 0.008 0.000 0.939 298 A HN 0.745 nan 8.150 nan 0.000 0.510 299 H N 2.698 121.671 119.070 -0.162 0.000 2.459 299 H HA 0.520 5.087 4.556 0.018 0.000 0.332 299 H C -2.550 172.659 175.328 -0.199 0.000 1.094 299 H CA -2.002 53.947 56.048 -0.165 0.000 1.224 299 H CB 0.902 30.548 29.762 -0.193 0.000 1.449 299 H HN 0.398 nan 8.280 nan 0.000 0.484 300 P HA -0.124 nan 4.420 nan 0.000 0.255 300 P C 0.181 177.345 177.300 -0.227 0.000 1.173 300 P CA 0.513 63.421 63.100 -0.320 0.000 0.780 300 P CB 0.096 31.613 31.700 -0.305 0.000 0.758 301 W N 2.263 123.509 121.300 -0.090 0.000 2.321 301 W HA -0.217 4.453 4.660 0.018 0.000 0.285 301 W C 2.119 178.650 176.519 0.020 0.000 1.213 301 W CA 1.412 58.746 57.345 -0.019 0.000 1.205 301 W CB -0.799 28.689 29.460 0.047 0.000 1.134 301 W HN 0.298 nan 8.180 nan 0.000 0.549 302 T N -0.529 114.156 114.554 0.219 0.000 2.821 302 T HA -0.224 4.137 4.350 0.018 0.000 0.267 302 T C 1.588 176.346 174.700 0.098 0.000 1.046 302 T CA 1.408 63.605 62.100 0.162 0.000 1.139 302 T CB -0.209 68.708 68.868 0.082 0.000 0.871 302 T HN 0.115 nan 8.240 nan 0.000 0.454 303 K N 0.791 121.169 120.400 -0.037 0.000 2.459 303 K HA 0.105 4.436 4.320 0.018 0.000 0.193 303 K C 1.835 178.437 176.600 0.004 0.000 1.030 303 K CA 0.125 56.383 56.287 -0.049 0.000 1.026 303 K CB 0.054 32.438 32.500 -0.194 0.000 0.809 303 K HN 0.114 nan 8.250 nan 0.000 0.504 304 V N 1.008 120.875 119.914 -0.077 0.000 2.379 304 V HA -0.096 4.035 4.120 0.018 0.000 0.245 304 V C 0.767 176.610 176.094 -0.418 0.000 1.044 304 V CA 1.258 63.383 62.300 -0.290 0.000 1.036 304 V CB -0.306 31.176 31.823 -0.569 0.000 0.664 304 V HN 0.081 nan 8.190 nan 0.000 0.453 305 F N 0.099 120.092 119.950 0.072 0.000 2.403 305 F HA 0.522 5.060 4.527 0.017 0.000 0.326 305 F C 0.986 176.800 175.800 0.023 0.000 1.081 305 F CA -1.456 56.564 58.000 0.034 0.000 1.041 305 F CB 0.316 39.327 39.000 0.019 0.000 1.234 305 F HN 0.045 nan 8.300 nan 0.000 0.503 306 R N 1.170 121.798 120.500 0.214 0.000 2.873 306 R HA 0.097 4.447 4.340 0.018 0.000 0.267 306 R C -2.252 174.112 176.300 0.108 0.000 1.009 306 R CA -0.778 55.393 56.100 0.119 0.000 1.152 306 R CB -0.694 29.661 30.300 0.092 0.000 1.047 306 R HN 0.306 nan 8.270 nan 0.000 0.470 307 P HA -0.152 nan 4.420 nan 0.000 0.214 307 P C 0.296 177.622 177.300 0.044 0.000 1.163 307 P CA 1.281 64.413 63.100 0.054 0.000 0.883 307 P CB 0.115 31.838 31.700 0.039 0.000 0.788 308 R N -0.573 119.949 120.500 0.037 0.000 2.346 308 R HA 0.116 4.467 4.340 0.018 0.000 0.208 308 R C 0.110 176.418 176.300 0.015 0.000 1.052 308 R CA 0.372 56.487 56.100 0.024 0.000 1.116 308 R CB -1.984 28.328 30.300 0.021 0.000 1.003 308 R HN 0.189 nan 8.270 nan 0.000 0.482 309 T N 4.093 118.658 114.554 0.018 0.000 2.779 309 T HA 0.179 4.540 4.350 0.018 0.000 0.296 309 T C -2.307 172.366 174.700 -0.046 0.000 0.938 309 T CA -1.044 61.039 62.100 -0.028 0.000 1.119 309 T CB 1.016 69.866 68.868 -0.031 0.000 0.891 309 T HN -0.003 nan 8.240 nan 0.000 0.526 310 P HA 0.066 nan 4.420 nan 0.000 0.260 310 P C -1.883 175.380 177.300 -0.062 0.000 1.185 310 P CA -1.056 62.033 63.100 -0.020 0.000 0.763 310 P CB 0.220 31.954 31.700 0.057 0.000 0.776 311 P HA -0.225 nan 4.420 nan 0.000 0.217 311 P C 1.041 178.308 177.300 -0.055 0.000 1.151 311 P CA 1.532 64.612 63.100 -0.033 0.000 0.849 311 P CB 0.054 31.752 31.700 -0.004 0.000 0.787 312 E N -0.493 119.705 120.200 -0.003 0.000 2.153 312 E HA -0.117 4.244 4.350 0.018 0.000 0.194 312 E C 2.096 178.586 176.600 -0.183 0.000 0.988 312 E CA 1.388 57.823 56.400 0.059 0.000 0.811 312 E CB -1.135 28.690 29.700 0.208 0.000 0.746 312 E HN 0.191 nan 8.360 nan 0.000 0.466 313 A N 0.635 123.205 122.820 -0.417 0.000 1.930 313 A HA -0.120 4.210 4.320 0.018 0.000 0.217 313 A C 2.209 179.323 177.584 -0.783 0.000 1.175 313 A CA 1.067 52.479 52.037 -1.041 0.000 0.627 313 A CB -0.522 17.944 19.000 -0.889 0.000 0.815 313 A HN 0.196 nan 8.150 nan 0.000 0.443 314 I N -0.430 119.833 120.570 -0.511 0.000 2.286 314 I HA -0.211 3.969 4.170 0.018 0.000 0.245 314 I C 2.952 178.835 176.117 -0.390 0.000 1.104 314 I CA 0.909 61.973 61.300 -0.394 0.000 1.397 314 I CB -0.359 37.571 38.000 -0.117 0.000 1.072 314 I HN 0.347 nan 8.210 nan 0.000 0.417 315 A N 0.952 123.608 122.820 -0.273 0.000 1.902 315 A HA -0.219 4.112 4.320 0.018 0.000 0.217 315 A C 2.257 179.653 177.584 -0.313 0.000 1.181 315 A CA 1.501 53.422 52.037 -0.193 0.000 0.623 315 A CB -0.806 18.194 19.000 -0.000 0.000 0.818 315 A HN 0.371 nan 8.150 nan 0.000 0.443 316 L N -0.216 120.685 121.223 -0.536 0.000 2.012 316 L HA -0.178 4.173 4.340 0.018 0.000 0.210 316 L C 2.506 179.047 176.870 -0.549 0.000 1.073 316 L CA 2.109 56.483 54.840 -0.776 0.000 0.748 316 L CB -1.112 40.327 42.059 -1.034 0.000 0.891 316 L HN 0.460 nan 8.230 nan 0.000 0.431 317 C N -0.327 118.604 119.300 -0.615 0.000 2.398 317 C HA -0.207 4.264 4.460 0.018 0.000 0.276 317 C C 3.242 177.763 174.990 -0.783 0.000 1.222 317 C CA 1.512 60.143 59.018 -0.646 0.000 1.746 317 C CB -1.221 26.083 27.740 -0.728 0.000 2.039 317 C HN 0.836 nan 8.230 nan 0.000 0.470 318 S N 0.224 115.342 115.700 -0.970 0.000 2.447 318 S HA -0.090 4.391 4.470 0.018 0.000 0.233 318 S C 1.680 176.105 174.600 -0.292 0.000 1.006 318 S CA 0.975 58.671 58.200 -0.839 0.000 0.957 318 S CB -0.356 62.375 63.200 -0.782 0.000 0.773 318 S HN 0.564 nan 8.310 nan 0.000 0.507 319 R N 0.600 120.950 120.500 -0.250 0.000 2.276 319 R HA 0.395 4.746 4.340 0.018 0.000 0.196 319 R C 1.762 178.020 176.300 -0.070 0.000 0.961 319 R CA 0.256 56.294 56.100 -0.103 0.000 1.024 319 R CB -0.678 29.578 30.300 -0.073 0.000 0.940 319 R HN 0.479 nan 8.270 nan 0.000 0.480 320 L N -0.200 120.947 121.223 -0.126 0.000 2.286 320 L HA 0.176 4.527 4.340 0.018 0.000 0.203 320 L C 0.902 177.757 176.870 -0.026 0.000 1.068 320 L CA 0.354 55.165 54.840 -0.048 0.000 0.811 320 L CB -0.034 41.989 42.059 -0.060 0.000 0.989 320 L HN -0.057 nan 8.230 nan 0.000 0.467 321 L N 1.855 122.997 121.223 -0.135 0.000 2.466 321 L HA 0.196 4.547 4.340 0.018 0.000 0.248 321 L C -0.253 176.702 176.870 0.142 0.000 1.240 321 L CA -0.007 54.719 54.840 -0.190 0.000 1.180 321 L CB -0.226 41.695 42.059 -0.230 0.000 1.413 321 L HN 0.157 nan 8.230 nan 0.000 0.406 322 E N -0.006 120.363 120.200 0.282 0.000 2.207 322 E HA 0.165 4.525 4.350 0.018 0.000 0.270 322 E C 0.052 176.865 176.600 0.355 0.000 0.927 322 E CA -0.645 55.913 56.400 0.263 0.000 0.799 322 E CB 1.858 31.686 29.700 0.214 0.000 1.172 322 E HN 0.244 nan 8.360 nan 0.000 0.404 323 Y N 1.113 121.607 120.300 0.323 0.000 2.114 323 Y HA -0.142 4.419 4.550 0.017 0.000 0.284 323 Y C 1.376 177.372 175.900 0.161 0.000 1.143 323 Y CA 0.892 59.123 58.100 0.218 0.000 1.135 323 Y CB 0.172 38.731 38.460 0.164 0.000 0.980 323 Y HN 0.275 nan 8.280 nan 0.000 0.499 324 T N 3.018 117.766 114.554 0.323 0.000 2.761 324 T HA 0.001 4.362 4.350 0.018 0.000 0.287 324 T C -1.824 172.991 174.700 0.191 0.000 0.931 324 T CA -0.983 61.243 62.100 0.209 0.000 1.164 324 T CB 0.849 69.816 68.868 0.165 0.000 0.876 324 T HN 0.090 nan 8.240 nan 0.000 0.534 325 P HA -0.169 nan 4.420 nan 0.000 0.215 325 P C 1.940 179.324 177.300 0.140 0.000 1.157 325 P CA 1.238 64.433 63.100 0.159 0.000 0.874 325 P CB -0.141 31.638 31.700 0.131 0.000 0.790 326 T N -3.422 111.199 114.554 0.112 0.000 3.007 326 T HA 0.004 4.364 4.350 0.018 0.000 0.270 326 T C 1.717 176.473 174.700 0.094 0.000 1.107 326 T CA 1.037 63.192 62.100 0.091 0.000 1.118 326 T CB -0.928 67.982 68.868 0.071 0.000 0.889 326 T HN 0.024 nan 8.240 nan 0.000 0.506 327 A N 1.066 123.954 122.820 0.113 0.000 2.218 327 A HA 0.292 4.623 4.320 0.018 0.000 0.209 327 A C 1.315 178.963 177.584 0.108 0.000 1.168 327 A CA -0.390 51.712 52.037 0.107 0.000 0.804 327 A CB -0.247 18.826 19.000 0.121 0.000 0.834 327 A HN 0.507 nan 8.150 nan 0.000 0.482 328 R N -0.210 120.367 120.500 0.128 0.000 2.539 328 R HA 0.462 4.813 4.340 0.018 0.000 0.275 328 R C -0.401 175.950 176.300 0.086 0.000 1.077 328 R CA -0.464 55.709 56.100 0.122 0.000 1.097 328 R CB 0.506 30.912 30.300 0.176 0.000 1.018 328 R HN 0.312 nan 8.270 nan 0.000 0.483 329 L N 1.217 122.470 121.223 0.049 0.000 2.482 329 L HA 0.067 4.417 4.340 0.018 0.000 0.273 329 L C 1.104 177.994 176.870 0.034 0.000 1.228 329 L CA 0.075 54.926 54.840 0.018 0.000 0.827 329 L CB 0.172 42.205 42.059 -0.043 0.000 1.099 329 L HN 0.757 nan 8.230 nan 0.000 0.494 330 T N -2.057 112.514 114.554 0.027 0.000 2.902 330 T HA 0.281 4.641 4.350 0.018 0.000 0.280 330 T C -1.977 172.726 174.700 0.006 0.000 0.992 330 T CA -1.840 60.299 62.100 0.065 0.000 1.015 330 T CB 1.483 70.393 68.868 0.069 0.000 1.044 330 T HN 0.317 nan 8.240 nan 0.000 0.520 331 P HA -0.064 nan 4.420 nan 0.000 0.216 331 P C 1.618 178.888 177.300 -0.050 0.000 1.153 331 P CA 0.403 63.523 63.100 0.033 0.000 0.858 331 P CB -0.027 31.741 31.700 0.114 0.000 0.789 332 L N -0.067 121.160 121.223 0.007 0.000 2.046 332 L HA -0.157 4.194 4.340 0.018 0.000 0.208 332 L C 2.091 178.947 176.870 -0.024 0.000 1.077 332 L CA 1.892 56.734 54.840 0.003 0.000 0.747 332 L CB -1.197 40.870 42.059 0.014 0.000 0.896 332 L HN -0.035 nan 8.230 nan 0.000 0.432 333 E N -0.992 119.191 120.200 -0.028 0.000 2.153 333 E HA -0.199 4.162 4.350 0.018 0.000 0.194 333 E C 2.170 178.762 176.600 -0.014 0.000 0.988 333 E CA 0.969 57.362 56.400 -0.012 0.000 0.811 333 E CB -0.232 29.466 29.700 -0.004 0.000 0.746 333 E HN 0.606 nan 8.360 nan 0.000 0.466 334 A N 0.824 123.544 122.820 -0.166 0.000 1.873 334 A HA -0.194 4.137 4.320 0.018 0.000 0.215 334 A C 2.418 180.029 177.584 0.045 0.000 1.186 334 A CA 1.168 53.018 52.037 -0.312 0.000 0.616 334 A CB -0.911 17.293 19.000 -1.327 0.000 0.823 334 A HN 0.373 nan 8.150 nan 0.000 0.442 335 C N -0.831 118.444 119.300 -0.042 0.000 2.403 335 C HA -0.007 4.464 4.460 0.018 0.000 0.279 335 C C 3.059 178.260 174.990 0.351 0.000 1.269 335 C CA 0.930 59.980 59.018 0.054 0.000 1.774 335 C CB -1.356 26.338 27.740 -0.076 0.000 1.993 335 C HN 0.674 nan 8.230 nan 0.000 0.496 336 A N -1.360 121.603 122.820 0.239 0.000 2.238 336 A HA 0.018 4.349 4.320 0.018 0.000 0.208 336 A C 0.935 178.665 177.584 0.243 0.000 1.177 336 A CA 0.218 52.383 52.037 0.213 0.000 0.804 336 A CB -0.738 18.311 19.000 0.081 0.000 0.823 336 A HN 0.783 nan 8.150 nan 0.000 0.482 337 H N 0.930 120.149 119.070 0.249 0.000 2.871 337 H HA 0.069 4.636 4.556 0.017 0.000 0.355 337 H C 1.646 177.069 175.328 0.159 0.000 1.092 337 H CA 0.951 57.097 56.048 0.163 0.000 1.420 337 H CB 1.080 30.915 29.762 0.121 0.000 1.400 337 H HN 0.360 nan 8.280 nan 0.000 0.604 338 S N 4.189 119.762 115.700 -0.212 0.000 2.442 338 S HA -0.194 4.287 4.470 0.018 0.000 0.236 338 S C 1.996 176.662 174.600 0.111 0.000 1.007 338 S CA 0.766 58.944 58.200 -0.036 0.000 0.965 338 S CB -0.534 62.584 63.200 -0.137 0.000 0.773 338 S HN 0.638 nan 8.310 nan 0.000 0.504 339 F N 2.148 122.177 119.950 0.132 0.000 2.250 339 F HA 0.068 4.605 4.527 0.017 0.000 0.301 339 F C 0.963 176.606 175.800 -0.261 0.000 1.077 339 F CA 0.541 58.446 58.000 -0.158 0.000 1.348 339 F CB -0.507 38.232 39.000 -0.435 0.000 1.040 339 F HN 0.221 nan 8.300 nan 0.000 0.509 340 F N 0.133 120.086 119.950 0.006 0.000 2.693 340 F HA 0.118 4.656 4.527 0.018 0.000 0.303 340 F C 1.785 177.537 175.800 -0.081 0.000 1.097 340 F CA -0.276 57.656 58.000 -0.115 0.000 1.330 340 F CB -0.861 38.222 39.000 0.139 0.000 1.067 340 F HN -0.123 nan 8.300 nan 0.000 0.565 341 D N 0.773 121.214 120.400 0.068 0.000 2.133 341 D HA -0.256 4.395 4.640 0.018 0.000 0.195 341 D C 2.172 178.476 176.300 0.006 0.000 0.997 341 D CA 1.426 55.452 54.000 0.044 0.000 0.840 341 D CB -0.265 40.541 40.800 0.010 0.000 0.947 341 D HN 0.447 nan 8.370 nan 0.000 0.452 342 E N 0.442 120.610 120.200 -0.053 0.000 2.160 342 E HA -0.169 4.192 4.350 0.018 0.000 0.195 342 E C 2.081 178.652 176.600 -0.048 0.000 0.991 342 E CA 0.603 56.961 56.400 -0.069 0.000 0.810 342 E CB -0.140 29.487 29.700 -0.122 0.000 0.742 342 E HN 0.280 nan 8.360 nan 0.000 0.466 343 L N -0.036 121.159 121.223 -0.047 0.000 2.275 343 L HA -0.065 4.286 4.340 0.018 0.000 0.215 343 L C 2.429 179.386 176.870 0.145 0.000 1.119 343 L CA 0.798 55.605 54.840 -0.056 0.000 0.790 343 L CB -0.213 41.702 42.059 -0.239 0.000 0.919 343 L HN 0.070 nan 8.230 nan 0.000 0.443 344 R N -0.551 120.050 120.500 0.167 0.000 2.310 344 R HA 0.010 4.361 4.340 0.018 0.000 0.202 344 R C 0.414 176.816 176.300 0.170 0.000 0.933 344 R CA -0.139 56.095 56.100 0.224 0.000 1.054 344 R CB -0.024 30.333 30.300 0.095 0.000 0.985 344 R HN 0.197 nan 8.270 nan 0.000 0.489 345 D N 1.741 122.184 120.400 0.071 0.000 2.383 345 D HA 0.004 4.654 4.640 0.018 0.000 0.252 345 D C -1.390 174.830 176.300 -0.134 0.000 1.166 345 D CA -1.807 52.178 54.000 -0.024 0.000 0.879 345 D CB 1.515 42.287 40.800 -0.047 0.000 1.164 345 D HN -0.028 nan 8.370 nan 0.000 0.462 346 P HA -0.115 nan 4.420 nan 0.000 0.221 346 P C 0.491 177.604 177.300 -0.312 0.000 1.145 346 P CA 0.783 63.450 63.100 -0.721 0.000 0.795 346 P CB 0.472 31.739 31.700 -0.723 0.000 0.775 347 N N -0.419 118.172 118.700 -0.182 0.000 2.353 347 N HA 0.017 4.768 4.740 0.018 0.000 0.185 347 N C 0.586 176.044 175.510 -0.087 0.000 1.098 347 N CA -0.064 52.916 53.050 -0.115 0.000 0.872 347 N CB 0.214 38.647 38.487 -0.090 0.000 0.970 347 N HN 0.059 nan 8.380 nan 0.000 0.467 348 V N 1.878 121.742 119.914 -0.083 0.000 2.788 348 V HA -0.024 4.106 4.120 0.018 0.000 0.307 348 V C 0.029 176.081 176.094 -0.070 0.000 1.069 348 V CA 0.586 62.841 62.300 -0.076 0.000 1.173 348 V CB 0.450 32.231 31.823 -0.069 0.000 0.925 348 V HN 0.055 nan 8.190 nan 0.000 0.492 349 K N 4.990 125.340 120.400 -0.082 0.000 2.509 349 K HA 0.529 4.860 4.320 0.018 0.000 0.266 349 K C -1.032 175.508 176.600 -0.100 0.000 0.987 349 K CA -0.755 55.488 56.287 -0.073 0.000 0.868 349 K CB 2.086 34.553 32.500 -0.055 0.000 1.421 349 K HN 0.592 nan 8.250 nan 0.000 0.444 350 L N 1.813 122.987 121.223 -0.081 0.000 2.439 350 L HA 0.203 4.554 4.340 0.018 0.000 0.261 350 L C -1.351 175.474 176.870 -0.076 0.000 1.153 350 L CA -1.667 53.113 54.840 -0.100 0.000 0.808 350 L CB 0.344 42.388 42.059 -0.025 0.000 1.126 350 L HN 0.348 nan 8.230 nan 0.000 0.460 351 P HA -0.124 nan 4.420 nan 0.000 0.220 351 P C 0.643 177.960 177.300 0.029 0.000 1.148 351 P CA 0.956 64.043 63.100 -0.021 0.000 0.803 351 P CB 0.002 31.720 31.700 0.029 0.000 0.782 352 N N -1.111 117.622 118.700 0.055 0.000 2.515 352 N HA 0.039 4.789 4.740 0.018 0.000 0.191 352 N C 1.282 176.807 175.510 0.024 0.000 1.182 352 N CA 0.944 54.023 53.050 0.050 0.000 0.879 352 N CB -0.989 37.537 38.487 0.067 0.000 0.984 352 N HN 0.188 nan 8.380 nan 0.000 0.453 353 G N -0.295 108.510 108.800 0.008 0.000 2.268 353 G HA2 -0.329 3.642 3.960 0.018 0.000 0.240 353 G HA3 -0.329 3.642 3.960 0.018 0.000 0.240 353 G C 0.278 175.176 174.900 -0.004 0.000 1.010 353 G CA 0.151 45.250 45.100 -0.002 0.000 0.618 353 G HN 0.502 nan 8.290 nan 0.000 0.516 354 R N 0.943 121.445 120.500 0.004 0.000 2.801 354 R HA 0.381 4.732 4.340 0.018 0.000 0.273 354 R C -0.206 176.089 176.300 -0.008 0.000 1.080 354 R CA -0.244 55.857 56.100 0.002 0.000 1.197 354 R CB 0.283 30.590 30.300 0.012 0.000 1.109 354 R HN 0.248 nan 8.270 nan 0.000 0.535 355 D N 0.996 121.392 120.400 -0.007 0.000 2.344 355 D HA 0.035 4.686 4.640 0.018 0.000 0.244 355 D C 0.133 176.421 176.300 -0.020 0.000 1.134 355 D CA 0.182 54.174 54.000 -0.013 0.000 0.930 355 D CB 1.043 41.841 40.800 -0.003 0.000 1.175 355 D HN 0.472 nan 8.370 nan 0.000 0.437 356 T N -0.682 113.851 114.554 -0.035 0.000 2.856 356 T HA 0.291 4.652 4.350 0.018 0.000 0.306 356 T C -1.922 172.742 174.700 -0.059 0.000 1.062 356 T CA -1.149 60.916 62.100 -0.058 0.000 1.083 356 T CB 0.796 69.607 68.868 -0.095 0.000 0.984 356 T HN 0.206 nan 8.240 nan 0.000 0.542 357 P HA 0.364 nan 4.420 nan 0.000 0.289 357 P C -0.459 176.762 177.300 -0.133 0.000 1.299 357 P CA -0.687 62.370 63.100 -0.072 0.000 0.766 357 P CB 0.205 31.877 31.700 -0.047 0.000 1.226 358 A N 0.362 123.102 122.820 -0.133 0.000 2.548 358 A HA 0.168 4.499 4.320 0.018 0.000 0.247 358 A C 0.961 178.375 177.584 -0.283 0.000 1.067 358 A CA 0.317 52.243 52.037 -0.184 0.000 0.757 358 A CB -1.042 17.860 19.000 -0.162 0.000 0.996 358 A HN 0.552 nan 8.150 nan 0.000 0.504 359 L N 1.089 122.020 121.223 -0.486 0.000 3.076 359 L HA 0.220 4.571 4.340 0.018 0.000 0.271 359 L C 0.468 176.966 176.870 -0.620 0.000 1.152 359 L CA 0.379 54.827 54.840 -0.653 0.000 0.996 359 L CB 0.269 41.632 42.059 -1.159 0.000 1.453 359 L HN 0.816 nan 8.230 nan 0.000 0.571 360 F N -0.228 119.724 119.950 0.003 0.000 2.706 360 F HA 0.166 4.703 4.527 0.017 0.000 0.313 360 F C 1.105 176.953 175.800 0.080 0.000 1.096 360 F CA -0.673 57.404 58.000 0.129 0.000 1.219 360 F CB 0.211 39.286 39.000 0.126 0.000 1.051 360 F HN 0.089 nan 8.300 nan 0.000 0.568 361 N N 1.498 120.195 118.700 -0.004 0.000 3.210 361 N HA -0.052 4.699 4.740 0.018 0.000 0.314 361 N C -0.624 174.857 175.510 -0.049 0.000 1.291 361 N CA -0.003 53.042 53.050 -0.007 0.000 1.202 361 N CB -1.080 37.358 38.487 -0.081 0.000 1.475 361 N HN 0.079 nan 8.380 nan 0.000 0.554 362 F N 0.965 120.971 119.950 0.092 0.000 2.518 362 F HA 0.119 4.655 4.527 0.015 0.000 0.359 362 F C 1.774 177.621 175.800 0.079 0.000 1.118 362 F CA -0.186 57.871 58.000 0.096 0.000 1.287 362 F CB 0.597 39.662 39.000 0.109 0.000 1.132 362 F HN 0.096 nan 8.300 nan 0.000 0.587 363 T N -1.651 113.068 114.554 0.276 0.000 2.936 363 T HA 0.245 4.606 4.350 0.018 0.000 0.282 363 T C 1.012 175.824 174.700 0.188 0.000 1.003 363 T CA -0.685 61.532 62.100 0.195 0.000 1.005 363 T CB 1.409 70.386 68.868 0.182 0.000 1.097 363 T HN 0.546 nan 8.240 nan 0.000 0.532 364 T N 0.568 115.196 114.554 0.123 0.000 2.788 364 T HA -0.152 4.209 4.350 0.018 0.000 0.268 364 T C 1.974 176.711 174.700 0.063 0.000 1.044 364 T CA 1.778 63.926 62.100 0.080 0.000 1.139 364 T CB -0.432 68.466 68.868 0.050 0.000 0.867 364 T HN 0.742 nan 8.240 nan 0.000 0.454 365 Q N 1.502 121.343 119.800 0.068 0.000 2.030 365 Q HA -0.150 4.201 4.340 0.018 0.000 0.204 365 Q C 2.118 178.127 176.000 0.015 0.000 0.986 365 Q CA 2.034 57.826 55.803 -0.018 0.000 0.843 365 Q CB -0.361 28.374 28.738 -0.004 0.000 0.904 365 Q HN 0.642 nan 8.270 nan 0.000 0.420 366 E N -0.833 119.482 120.200 0.192 0.000 2.153 366 E HA -0.142 4.219 4.350 0.018 0.000 0.194 366 E C 1.542 178.261 176.600 0.198 0.000 0.988 366 E CA 1.067 57.632 56.400 0.276 0.000 0.811 366 E CB -0.038 29.927 29.700 0.441 0.000 0.746 366 E HN 0.461 nan 8.360 nan 0.000 0.466 367 L N 0.381 121.692 121.223 0.146 0.000 2.567 367 L HA 0.009 4.360 4.340 0.018 0.000 0.225 367 L C 2.331 179.209 176.870 0.014 0.000 1.119 367 L CA 0.448 55.322 54.840 0.057 0.000 0.871 367 L CB -0.031 42.040 42.059 0.020 0.000 1.036 367 L HN 0.147 nan 8.230 nan 0.000 0.459 368 S N -0.255 115.447 115.700 0.004 0.000 2.407 368 S HA -0.269 4.211 4.470 0.018 0.000 0.235 368 S C 2.133 176.722 174.600 -0.019 0.000 1.036 368 S CA 1.626 59.812 58.200 -0.022 0.000 1.013 368 S CB -0.722 62.442 63.200 -0.059 0.000 0.820 368 S HN 0.583 nan 8.310 nan 0.000 0.476 369 S N 1.283 116.978 115.700 -0.008 0.000 2.481 369 S HA 0.015 4.496 4.470 0.018 0.000 0.231 369 S C 0.700 175.299 174.600 -0.001 0.000 0.996 369 S CA 0.687 58.888 58.200 0.002 0.000 0.942 369 S CB -0.661 62.553 63.200 0.024 0.000 0.768 369 S HN 0.793 nan 8.310 nan 0.000 0.520 370 N N 0.194 118.888 118.700 -0.009 0.000 3.091 370 N HA 0.213 4.963 4.740 0.018 0.000 0.185 370 N C -2.857 172.633 175.510 -0.033 0.000 1.398 370 N CA -0.783 52.257 53.050 -0.017 0.000 0.938 370 N CB 0.709 39.187 38.487 -0.014 0.000 1.605 370 N HN -0.075 nan 8.380 nan 0.000 0.597 371 P HA -0.156 nan 4.420 nan 0.000 0.218 371 P C -1.605 175.666 177.300 -0.048 0.000 1.154 371 P CA 1.440 64.518 63.100 -0.036 0.000 0.872 371 P CB -0.397 31.289 31.700 -0.022 0.000 0.790 372 P HA -0.137 nan 4.420 nan 0.000 0.218 372 P C 1.338 178.604 177.300 -0.057 0.000 1.146 372 P CA 1.087 64.162 63.100 -0.041 0.000 0.813 372 P CB -0.569 31.113 31.700 -0.029 0.000 0.778 373 L N -1.420 119.761 121.223 -0.069 0.000 2.349 373 L HA -0.168 4.183 4.340 0.018 0.000 0.220 373 L C 2.285 179.073 176.870 -0.137 0.000 1.130 373 L CA 1.030 55.815 54.840 -0.090 0.000 0.791 373 L CB -0.947 41.054 42.059 -0.096 0.000 0.918 373 L HN 0.004 nan 8.230 nan 0.000 0.444 374 A N 0.374 123.105 122.820 -0.148 0.000 2.024 374 A HA -0.233 4.097 4.320 0.018 0.000 0.220 374 A C 2.424 179.937 177.584 -0.118 0.000 1.164 374 A CA 2.129 54.063 52.037 -0.171 0.000 0.643 374 A CB -0.839 18.089 19.000 -0.120 0.000 0.806 374 A HN 0.545 nan 8.150 nan 0.000 0.451 375 T N -2.127 112.376 114.554 -0.085 0.000 2.929 375 T HA -0.046 4.315 4.350 0.018 0.000 0.271 375 T C 1.675 176.334 174.700 -0.070 0.000 1.085 375 T CA 1.585 63.645 62.100 -0.067 0.000 1.125 375 T CB -0.395 68.443 68.868 -0.050 0.000 0.874 375 T HN 0.421 nan 8.240 nan 0.000 0.494 376 I N -0.167 120.361 120.570 -0.071 0.000 2.947 376 I HA 0.178 4.358 4.170 0.018 0.000 0.263 376 I C 2.366 178.458 176.117 -0.041 0.000 1.130 376 I CA 0.249 61.520 61.300 -0.047 0.000 1.448 376 I CB -0.076 37.911 38.000 -0.022 0.000 1.222 376 I HN 0.145 nan 8.210 nan 0.000 0.453 377 L N 1.112 122.286 121.223 -0.081 0.000 2.083 377 L HA -0.094 4.257 4.340 0.018 0.000 0.209 377 L C 0.879 177.775 176.870 0.044 0.000 1.083 377 L CA 1.238 56.048 54.840 -0.050 0.000 0.752 377 L CB -0.223 41.546 42.059 -0.483 0.000 0.899 377 L HN 0.162 nan 8.230 nan 0.000 0.433 378 I N 1.846 122.368 120.570 -0.080 0.000 2.307 378 I HA 0.201 4.382 4.170 0.018 0.000 0.287 378 I C -1.940 174.009 176.117 -0.280 0.000 1.054 378 I CA -1.932 59.294 61.300 -0.124 0.000 1.218 378 I CB 0.819 38.799 38.000 -0.034 0.000 1.398 378 I HN -0.101 nan 8.210 nan 0.000 0.475 379 P HA 0.165 nan 4.420 nan 0.000 0.270 379 P C -2.245 174.832 177.300 -0.373 0.000 1.223 379 P CA -1.110 61.733 63.100 -0.429 0.000 0.785 379 P CB 0.354 31.732 31.700 -0.536 0.000 0.923 380 P HA -0.228 nan 4.420 nan 0.000 0.215 380 P C 1.645 178.874 177.300 -0.118 0.000 1.163 380 P CA 1.827 64.860 63.100 -0.112 0.000 0.894 380 P CB -0.586 31.093 31.700 -0.036 0.000 0.791 381 H N -0.968 118.038 119.070 -0.108 0.000 2.495 381 H HA 0.187 4.755 4.556 0.019 0.000 0.287 381 H C 0.555 175.838 175.328 -0.075 0.000 1.033 381 H CA 0.534 56.536 56.048 -0.077 0.000 1.307 381 H CB -0.853 28.870 29.762 -0.064 0.000 1.401 381 H HN -0.053 nan 8.280 nan 0.000 0.555 382 A N 2.274 124.558 122.820 -0.894 0.000 2.545 382 A HA 0.148 4.478 4.320 0.018 0.000 0.253 382 A C 0.716 178.195 177.584 -0.174 0.000 1.074 382 A CA -0.137 51.559 52.037 -0.568 0.000 0.760 382 A CB -0.104 18.467 19.000 -0.714 0.000 1.005 382 A HN 0.508 nan 8.150 nan 0.000 0.506 383 R N 0.000 120.481 120.500 -0.032 0.000 2.786 383 R HA 0.000 4.351 4.340 0.018 0.000 0.208 383 R CA 0.000 56.104 56.100 0.007 0.000 0.921 383 R CB 0.000 30.321 30.300 0.035 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535