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 2p0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSSVKDFPKI KAIRSFIIGX XXXXXXXXXX XXXHWLIDSD ISTPASKWEQ DATA SEQUENCE YKKSRTSWGI NVLGSFLVEI EATDGTVGFA TGFGGPPACW LVHQHFERFL DATA SEQUENCE IGADPRNTNL LFEQXYRASX FYGRKGLPIA VISVIDLALW DLLGKVRNEP DATA SEQUENCE VYRLIGGATK ERLDFYCTGP EPTAAKAXGF WGGKVPLPFC PDDGHEGLRK DATA SEQUENCE NVEFLRKHRE AVGPDFPIXV DCYXSLNVSY TIELVKACLD LNINWWEECL DATA SEQUENCE SPDDTDGFAL IKRAHPTVKF TTGEHEYSRY GFRKLVEGRN LDIIQPDVXW DATA SEQUENCE LGGLTELLKV AALAAAYDVP VVPHASGPYS YHFQISQPNT PFQEYLANSP DATA SEQUENCE DGKSVLPVFG DLFIDEPIPT KGYLTTADLD KPGFGLTINP AARAKLIPSD DATA SEQUENCE YLFKVPE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.014 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 S N -1.972 113.735 115.700 0.011 0.000 2.660 2 S HA 0.104 4.573 4.470 -0.002 0.000 0.227 2 S C 0.781 175.388 174.600 0.010 0.000 0.948 2 S CA 0.285 58.492 58.200 0.011 0.000 0.948 2 S CB -0.015 63.190 63.200 0.008 0.000 0.779 2 S HN 0.504 nan 8.310 nan 0.000 0.487 3 S N 1.060 116.766 115.700 0.011 0.000 2.492 3 S HA 0.277 4.746 4.470 -0.002 0.000 0.218 3 S C 0.762 175.370 174.600 0.013 0.000 1.016 3 S CA 0.134 58.340 58.200 0.010 0.000 0.916 3 S CB 0.164 63.368 63.200 0.008 0.000 0.791 3 S HN 0.642 nan 8.310 nan 0.000 0.513 4 V N -0.716 119.209 119.914 0.018 0.000 3.141 4 V HA 0.566 4.685 4.120 -0.002 0.000 0.312 4 V C -0.504 175.614 176.094 0.038 0.000 1.157 4 V CA -1.695 60.620 62.300 0.026 0.000 1.041 4 V CB 1.513 33.349 31.823 0.022 0.000 1.071 4 V HN 0.009 nan 8.190 nan 0.000 0.441 5 K N 0.939 121.373 120.400 0.057 0.000 2.511 5 K HA 0.005 4.324 4.320 -0.002 0.000 0.280 5 K C -0.341 176.321 176.600 0.102 0.000 1.008 5 K CA 0.428 56.765 56.287 0.083 0.000 1.050 5 K CB 0.085 32.668 32.500 0.139 0.000 0.889 5 K HN 0.958 nan 8.250 nan 0.000 0.484 6 D N 4.733 125.175 120.400 0.071 0.000 2.494 6 D HA 0.073 4.712 4.640 -0.002 0.000 0.217 6 D C -1.006 175.345 176.300 0.085 0.000 1.153 6 D CA -0.344 53.699 54.000 0.071 0.000 0.954 6 D CB -0.189 40.630 40.800 0.032 0.000 1.034 6 D HN 0.275 nan 8.370 nan 0.000 0.518 7 F N 4.162 124.103 119.950 -0.016 0.000 2.484 7 F HA 0.292 4.818 4.527 -0.002 0.000 0.360 7 F C -1.494 174.296 175.800 -0.017 0.000 1.101 7 F CA -1.808 56.180 58.000 -0.021 0.000 1.251 7 F CB 0.615 39.597 39.000 -0.030 0.000 1.132 7 F HN 0.302 nan 8.300 nan 0.000 0.570 8 P HA 0.052 nan 4.420 nan 0.000 0.271 8 P C -1.071 176.287 177.300 0.097 0.000 1.216 8 P CA -0.182 62.897 63.100 -0.036 0.000 0.776 8 P CB 0.693 32.310 31.700 -0.139 0.000 0.881 9 K N 2.141 122.583 120.400 0.071 0.000 2.098 9 K HA 0.405 4.724 4.320 -0.002 0.000 0.244 9 K C 0.574 177.210 176.600 0.059 0.000 1.014 9 K CA -0.976 55.356 56.287 0.076 0.000 0.917 9 K CB 0.787 33.319 32.500 0.053 0.000 1.072 9 K HN 0.445 nan 8.250 nan 0.000 0.477 10 I N 2.129 122.733 120.570 0.057 0.000 2.533 10 I HA -0.036 4.133 4.170 -0.002 0.000 0.284 10 I C 1.687 177.829 176.117 0.043 0.000 1.109 10 I CA 0.306 61.637 61.300 0.052 0.000 1.412 10 I CB 0.568 38.599 38.000 0.052 0.000 1.396 10 I HN 0.635 nan 8.210 nan 0.000 0.543 11 K N 5.757 126.183 120.400 0.042 0.000 2.190 11 K HA 0.346 4.665 4.320 -0.002 0.000 0.202 11 K C 0.354 176.977 176.600 0.038 0.000 1.045 11 K CA 0.470 56.779 56.287 0.035 0.000 0.976 11 K CB 0.474 32.993 32.500 0.033 0.000 0.849 11 K HN 0.730 nan 8.250 nan 0.000 0.468 12 A N 1.075 123.926 122.820 0.052 0.000 2.549 12 A HA 0.566 4.885 4.320 -0.002 0.000 0.297 12 A C -1.714 175.919 177.584 0.080 0.000 1.061 12 A CA -0.766 51.306 52.037 0.059 0.000 0.690 12 A CB 1.179 20.214 19.000 0.060 0.000 1.287 12 A HN 0.322 nan 8.150 nan 0.000 0.402 13 I N 1.020 121.644 120.570 0.089 0.000 2.465 13 I HA 0.698 4.867 4.170 -0.002 0.000 0.291 13 I C -0.588 175.628 176.117 0.166 0.000 1.014 13 I CA -0.657 60.707 61.300 0.108 0.000 1.093 13 I CB 1.395 39.432 38.000 0.063 0.000 1.267 13 I HN 0.793 nan 8.210 nan 0.000 0.431 14 R N 4.563 125.158 120.500 0.159 0.000 2.740 14 R HA 0.644 4.983 4.340 -0.002 0.000 0.282 14 R C -1.093 175.234 176.300 0.046 0.000 0.969 14 R CA -0.743 55.418 56.100 0.102 0.000 0.918 14 R CB 2.273 32.589 30.300 0.027 0.000 1.175 14 R HN 0.732 nan 8.270 nan 0.000 0.464 15 S N 1.195 116.870 115.700 -0.042 0.000 2.570 15 S HA 0.752 5.221 4.470 -0.002 0.000 0.286 15 S C -0.995 173.405 174.600 -0.334 0.000 1.099 15 S CA -0.774 57.440 58.200 0.023 0.000 0.913 15 S CB 1.311 64.707 63.200 0.326 0.000 1.085 15 S HN 0.366 nan 8.310 nan 0.000 0.480 16 F N 0.333 120.447 119.950 0.274 0.000 2.581 16 F HA 0.562 5.089 4.527 -0.001 0.000 0.311 16 F C -0.657 175.285 175.800 0.236 0.000 1.113 16 F CA -0.923 57.200 58.000 0.206 0.000 0.935 16 F CB 1.555 40.622 39.000 0.111 0.000 1.232 16 F HN 0.472 nan 8.300 nan 0.000 0.445 17 I N 3.877 124.683 120.570 0.393 0.000 2.342 17 I HA 0.293 4.462 4.170 -0.002 0.000 0.291 17 I C -0.253 176.005 176.117 0.234 0.000 1.010 17 I CA -0.098 61.392 61.300 0.316 0.000 1.308 17 I CB 0.828 39.003 38.000 0.291 0.000 1.400 17 I HN 0.369 nan 8.210 nan 0.000 0.488 18 I N 6.000 126.681 120.570 0.185 0.000 2.379 18 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 18 I C 1.120 177.290 176.117 0.088 0.000 1.063 18 I CA 0.227 61.585 61.300 0.096 0.000 1.351 18 I CB 0.479 38.506 38.000 0.044 0.000 1.410 18 I HN 0.698 nan 8.210 nan 0.000 0.505 35 W N 2.236 123.593 121.300 0.095 0.000 2.808 35 W HA 0.433 5.093 4.660 -0.001 0.000 0.266 35 W C 0.928 177.376 176.519 -0.119 0.000 1.247 35 W CA -0.073 57.280 57.345 0.014 0.000 1.440 35 W CB -0.318 29.193 29.460 0.085 0.000 1.040 35 W HN 0.050 nan 8.180 nan 0.000 0.606 36 L N 1.742 122.273 121.223 -1.153 0.000 2.217 36 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 36 L C 2.284 178.769 176.870 -0.641 0.000 1.107 36 L CA 1.696 55.809 54.840 -1.211 0.000 0.783 36 L CB -0.151 41.081 42.059 -1.379 0.000 0.919 36 L HN 0.023 nan 8.230 nan 0.000 0.442 37 I N -6.708 113.548 120.570 -0.523 0.000 4.327 37 I HA 0.201 4.370 4.170 -0.002 0.000 0.331 37 I C 0.646 176.653 176.117 -0.184 0.000 1.348 37 I CA 0.087 61.188 61.300 -0.331 0.000 1.152 37 I CB 0.375 38.177 38.000 -0.331 0.000 1.151 37 I HN -0.117 nan 8.210 nan 0.000 0.410 38 D N 1.274 121.594 120.400 -0.134 0.000 2.500 38 D HA 0.162 4.801 4.640 -0.002 0.000 0.218 38 D C 0.870 177.184 176.300 0.023 0.000 1.140 38 D CA 0.473 54.451 54.000 -0.037 0.000 0.830 38 D CB 0.993 41.785 40.800 -0.014 0.000 1.055 38 D HN 0.443 nan 8.370 nan 0.000 0.512 39 S N 0.096 115.827 115.700 0.051 0.000 2.713 39 S HA 0.265 4.734 4.470 -0.002 0.000 0.283 39 S C -0.018 174.595 174.600 0.022 0.000 1.161 39 S CA -0.735 57.514 58.200 0.083 0.000 0.999 39 S CB 2.039 65.351 63.200 0.186 0.000 1.039 39 S HN -0.179 nan 8.310 nan 0.000 0.548 40 D N 1.091 121.469 120.400 -0.037 0.000 2.346 40 D HA 0.342 4.981 4.640 -0.002 0.000 0.260 40 D C -0.555 175.623 176.300 -0.204 0.000 1.252 40 D CA 0.527 54.430 54.000 -0.161 0.000 0.895 40 D CB 0.218 40.818 40.800 -0.335 0.000 1.097 40 D HN 0.452 nan 8.370 nan 0.000 0.489 41 I N 1.208 121.704 120.570 -0.124 0.000 2.533 41 I HA 0.042 4.211 4.170 -0.002 0.000 0.290 41 I C 0.301 176.392 176.117 -0.042 0.000 1.056 41 I CA -0.702 60.547 61.300 -0.084 0.000 1.057 41 I CB 2.190 40.174 38.000 -0.027 0.000 1.240 41 I HN 0.100 nan 8.210 nan 0.000 0.423 42 S N 4.097 119.774 115.700 -0.039 0.000 2.505 42 S HA 0.490 4.958 4.470 -0.002 0.000 0.276 42 S C -0.118 174.550 174.600 0.113 0.000 1.274 42 S CA -0.176 58.030 58.200 0.010 0.000 1.053 42 S CB 0.145 63.346 63.200 0.002 0.000 0.919 42 S HN 0.736 nan 8.310 nan 0.000 0.490 43 T N 2.942 117.540 114.554 0.075 0.000 2.896 43 T HA 0.555 4.904 4.350 -0.002 0.000 0.297 43 T C -2.448 172.165 174.700 -0.145 0.000 1.108 43 T CA -1.775 60.395 62.100 0.116 0.000 1.004 43 T CB 1.284 70.240 68.868 0.147 0.000 1.159 43 T HN 0.231 nan 8.240 nan 0.000 0.499 44 P HA -0.008 nan 4.420 nan 0.000 0.218 44 P C 1.140 178.212 177.300 -0.380 0.000 1.146 44 P CA 1.292 64.199 63.100 -0.322 0.000 0.820 44 P CB -0.145 31.354 31.700 -0.336 0.000 0.778 45 A N -1.557 120.947 122.820 -0.526 0.000 2.275 45 A HA 0.125 4.444 4.320 -0.002 0.000 0.212 45 A C 1.916 179.421 177.584 -0.132 0.000 1.201 45 A CA 0.371 52.222 52.037 -0.310 0.000 0.843 45 A CB -0.738 17.799 19.000 -0.771 0.000 0.873 45 A HN 0.034 nan 8.150 nan 0.000 0.492 46 S N 0.336 115.903 115.700 -0.221 0.000 2.561 46 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 46 S C 1.557 176.016 174.600 -0.236 0.000 0.977 46 S CA 0.670 58.804 58.200 -0.111 0.000 0.926 46 S CB -0.124 63.035 63.200 -0.069 0.000 0.769 46 S HN 0.668 nan 8.310 nan 0.000 0.533 47 K N 0.430 120.489 120.400 -0.570 0.000 2.280 47 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 47 K C 0.024 176.183 176.600 -0.735 0.000 1.047 47 K CA 0.616 56.405 56.287 -0.831 0.000 0.942 47 K CB 0.056 31.711 32.500 -1.408 0.000 0.739 47 K HN 0.391 nan 8.250 nan 0.000 0.457 48 W N 0.926 122.259 121.300 0.056 0.000 2.573 48 W HA 0.163 4.822 4.660 -0.001 0.000 0.326 48 W C 1.024 177.580 176.519 0.062 0.000 1.049 48 W CA -1.123 56.273 57.345 0.086 0.000 1.220 48 W CB 1.293 30.864 29.460 0.185 0.000 1.373 48 W HN -0.005 nan 8.180 nan 0.000 0.507 49 E N 1.692 122.011 120.200 0.200 0.000 2.110 49 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 49 E C 2.152 178.772 176.600 0.034 0.000 0.988 49 E CA 1.823 58.277 56.400 0.090 0.000 0.804 49 E CB 0.182 29.918 29.700 0.059 0.000 0.745 49 E HN 0.414 nan 8.360 nan 0.000 0.458 50 Q N -0.815 118.937 119.800 -0.079 0.000 2.444 50 Q HA -0.117 4.222 4.340 -0.002 0.000 0.206 50 Q C 0.296 176.086 176.000 -0.350 0.000 0.948 50 Q CA 0.764 56.400 55.803 -0.278 0.000 0.946 50 Q CB 0.006 28.473 28.738 -0.452 0.000 1.027 50 Q HN 0.433 nan 8.270 nan 0.000 0.513 51 Y N 1.041 121.485 120.300 0.239 0.000 2.612 51 Y HA 0.255 4.804 4.550 -0.002 0.000 0.250 51 Y C 1.637 177.732 175.900 0.325 0.000 1.175 51 Y CA -0.341 57.960 58.100 0.336 0.000 1.205 51 Y CB 0.696 39.407 38.460 0.418 0.000 1.201 51 Y HN 0.195 nan 8.280 nan 0.000 0.532 52 K N -0.391 120.182 120.400 0.288 0.000 2.348 52 K HA 0.129 4.448 4.320 -0.002 0.000 0.194 52 K C 1.364 178.059 176.600 0.159 0.000 1.052 52 K CA 0.312 56.724 56.287 0.208 0.000 1.004 52 K CB 0.197 32.776 32.500 0.132 0.000 0.873 52 K HN -0.023 nan 8.250 nan 0.000 0.523 53 K N 1.085 121.566 120.400 0.134 0.000 2.228 53 K HA 0.067 4.386 4.320 -0.002 0.000 0.202 53 K C 0.230 176.875 176.600 0.075 0.000 1.051 53 K CA 0.407 56.748 56.287 0.089 0.000 0.960 53 K CB 0.409 32.950 32.500 0.068 0.000 0.743 53 K HN 0.126 nan 8.250 nan 0.000 0.458 54 S N -0.443 115.320 115.700 0.105 0.000 2.619 54 S HA 0.353 4.822 4.470 -0.002 0.000 0.280 54 S C 0.111 174.729 174.600 0.029 0.000 1.150 54 S CA -0.693 57.531 58.200 0.040 0.000 0.978 54 S CB 1.746 64.954 63.200 0.013 0.000 1.041 54 S HN 0.018 nan 8.310 nan 0.000 0.485 55 R N 1.443 121.877 120.500 -0.109 0.000 2.115 55 R HA -0.003 4.336 4.340 -0.002 0.000 0.226 55 R C 2.288 178.096 176.300 -0.819 0.000 1.100 55 R CA 2.146 58.024 56.100 -0.371 0.000 0.980 55 R CB -0.479 29.634 30.300 -0.310 0.000 0.875 55 R HN 0.855 nan 8.270 nan 0.000 0.445 56 T N -1.969 112.313 114.554 -0.453 0.000 2.915 56 T HA -0.154 4.195 4.350 -0.002 0.000 0.269 56 T C 1.941 176.471 174.700 -0.284 0.000 1.071 56 T CA 1.249 63.122 62.100 -0.378 0.000 1.132 56 T CB -0.375 68.366 68.868 -0.211 0.000 0.878 56 T HN 0.276 nan 8.240 nan 0.000 0.479 57 S N 1.676 117.289 115.700 -0.144 0.000 2.382 57 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 57 S C 2.029 176.784 174.600 0.259 0.000 1.027 57 S CA 1.011 59.285 58.200 0.124 0.000 0.991 57 S CB -1.100 62.259 63.200 0.266 0.000 0.823 57 S HN 0.920 nan 8.310 nan 0.000 0.469 58 W N 0.863 122.240 121.300 0.128 0.000 3.197 58 W HA 0.515 5.174 4.660 -0.002 0.000 0.274 58 W C 0.801 177.264 176.519 -0.094 0.000 1.297 58 W CA -0.096 57.148 57.345 -0.167 0.000 1.662 58 W CB -0.655 28.648 29.460 -0.262 0.000 1.106 58 W HN 0.602 nan 8.180 nan 0.000 0.663 59 G N 2.393 110.916 108.800 -0.461 0.000 2.327 59 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.159 59 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.159 59 G C 0.314 174.950 174.900 -0.441 0.000 1.056 59 G CA -0.024 44.887 45.100 -0.315 0.000 0.751 59 G HN 0.333 nan 8.290 nan 0.000 0.488 60 I N 0.403 120.432 120.570 -0.902 0.000 2.361 60 I HA -0.141 4.028 4.170 -0.002 0.000 0.251 60 I C 2.014 177.939 176.117 -0.320 0.000 1.133 60 I CA 1.814 62.737 61.300 -0.628 0.000 1.413 60 I CB 0.102 37.664 38.000 -0.730 0.000 1.073 60 I HN 0.476 nan 8.210 nan 0.000 0.424 61 N N 0.122 118.654 118.700 -0.281 0.000 2.251 61 N HA -0.054 4.685 4.740 -0.002 0.000 0.217 61 N C 1.298 176.777 175.510 -0.052 0.000 1.124 61 N CA 0.182 53.140 53.050 -0.154 0.000 0.843 61 N CB -0.094 38.310 38.487 -0.137 0.000 1.024 61 N HN 0.248 nan 8.380 nan 0.000 0.501 62 V N 0.769 120.654 119.914 -0.048 0.000 2.407 62 V HA -0.116 4.003 4.120 -0.002 0.000 0.248 62 V C 2.001 178.134 176.094 0.066 0.000 1.055 62 V CA 1.466 63.770 62.300 0.006 0.000 1.049 62 V CB -0.181 31.646 31.823 0.007 0.000 0.662 62 V HN 0.312 nan 8.190 nan 0.000 0.455 63 L N -0.334 120.958 121.223 0.115 0.000 2.162 63 L HA 0.378 4.717 4.340 -0.002 0.000 0.205 63 L C 1.475 178.477 176.870 0.221 0.000 1.086 63 L CA 0.769 55.712 54.840 0.172 0.000 0.778 63 L CB -0.932 41.276 42.059 0.250 0.000 0.928 63 L HN 0.550 nan 8.230 nan 0.000 0.446 64 G N -0.187 108.779 108.800 0.278 0.000 2.698 64 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.233 64 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.233 64 G C -0.392 174.807 174.900 0.498 0.000 1.352 64 G CA -0.343 44.965 45.100 0.347 0.000 0.879 64 G HN 0.181 nan 8.290 nan 0.000 0.567 65 S N -0.470 115.452 115.700 0.370 0.000 2.568 65 S HA 0.871 5.340 4.470 -0.002 0.000 0.302 65 S C -0.364 174.469 174.600 0.387 0.000 1.082 65 S CA 0.181 58.553 58.200 0.287 0.000 1.009 65 S CB 1.434 64.657 63.200 0.039 0.000 1.069 65 S HN 1.397 nan 8.310 nan 0.000 0.500 66 F N 0.678 120.695 119.950 0.112 0.000 2.643 66 F HA 0.878 5.404 4.527 -0.002 0.000 0.314 66 F C -1.734 174.145 175.800 0.132 0.000 1.096 66 F CA -1.378 56.709 58.000 0.144 0.000 0.953 66 F CB 1.119 40.226 39.000 0.178 0.000 1.345 66 F HN 0.479 nan 8.300 nan 0.000 0.468 67 L N 2.806 124.052 121.223 0.039 0.000 2.410 67 L HA 0.782 5.121 4.340 -0.002 0.000 0.270 67 L C -1.772 175.177 176.870 0.132 0.000 0.983 67 L CA -0.748 54.072 54.840 -0.033 0.000 0.822 67 L CB 2.121 44.219 42.059 0.065 0.000 1.285 67 L HN 0.694 nan 8.230 nan 0.000 0.409 68 V N 4.181 124.127 119.914 0.052 0.000 2.384 68 V HA 0.448 4.567 4.120 -0.002 0.000 0.287 68 V C -0.422 175.819 176.094 0.245 0.000 1.020 68 V CA -0.550 61.847 62.300 0.162 0.000 0.850 68 V CB 1.673 33.554 31.823 0.097 0.000 0.987 68 V HN 0.744 nan 8.190 nan 0.000 0.436 69 E N 5.037 125.414 120.200 0.295 0.000 2.175 69 E HA 0.587 4.936 4.350 -0.002 0.000 0.278 69 E C -1.081 175.653 176.600 0.224 0.000 0.969 69 E CA -0.518 56.071 56.400 0.315 0.000 0.796 69 E CB 2.422 32.333 29.700 0.351 0.000 1.104 69 E HN 0.527 nan 8.360 nan 0.000 0.395 70 I N 2.368 123.058 120.570 0.199 0.000 2.389 70 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 70 I C -0.162 176.033 176.117 0.130 0.000 0.999 70 I CA -0.493 60.890 61.300 0.140 0.000 1.129 70 I CB 1.613 39.677 38.000 0.106 0.000 1.288 70 I HN 0.456 nan 8.210 nan 0.000 0.444 71 E N 5.440 125.706 120.200 0.110 0.000 2.151 71 E HA 0.669 5.018 4.350 -0.002 0.000 0.275 71 E C -0.810 175.829 176.600 0.065 0.000 0.936 71 E CA -0.562 55.893 56.400 0.091 0.000 0.777 71 E CB 1.763 31.518 29.700 0.091 0.000 1.108 71 E HN 0.741 nan 8.360 nan 0.000 0.401 72 A N 2.400 125.249 122.820 0.049 0.000 2.246 72 A HA 0.239 4.558 4.320 -0.002 0.000 0.291 72 A C 1.164 178.758 177.584 0.017 0.000 1.103 72 A CA 0.105 52.160 52.037 0.030 0.000 0.844 72 A CB 0.517 19.521 19.000 0.008 0.000 1.136 72 A HN 0.824 nan 8.150 nan 0.000 0.500 73 T N -1.751 112.808 114.554 0.008 0.000 3.007 73 T HA -0.114 4.235 4.350 -0.002 0.000 0.270 73 T C 0.711 175.405 174.700 -0.011 0.000 1.107 73 T CA 1.467 63.569 62.100 0.003 0.000 1.118 73 T CB -0.360 68.511 68.868 0.005 0.000 0.889 73 T HN 0.731 nan 8.240 nan 0.000 0.506 74 D N 0.872 121.254 120.400 -0.030 0.000 2.340 74 D HA 0.194 4.833 4.640 -0.002 0.000 0.220 74 D C 1.633 177.922 176.300 -0.019 0.000 1.039 74 D CA 0.494 54.471 54.000 -0.038 0.000 0.866 74 D CB -0.725 40.028 40.800 -0.078 0.000 0.913 74 D HN 0.564 nan 8.370 nan 0.000 0.523 75 G N 0.150 108.950 108.800 -0.001 0.000 2.159 75 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.256 75 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.256 75 G C 0.363 175.279 174.900 0.027 0.000 0.977 75 G CA 0.399 45.510 45.100 0.019 0.000 0.652 75 G HN 0.453 nan 8.290 nan 0.000 0.531 76 T N 0.721 115.281 114.554 0.010 0.000 2.888 76 T HA 0.434 4.783 4.350 -0.002 0.000 0.301 76 T C 0.380 175.115 174.700 0.058 0.000 1.001 76 T CA 0.181 62.294 62.100 0.022 0.000 1.147 76 T CB 2.295 71.153 68.868 -0.018 0.000 0.931 76 T HN 0.557 nan 8.240 nan 0.000 0.541 77 V N 3.171 123.144 119.914 0.098 0.000 2.378 77 V HA 0.650 4.769 4.120 -0.002 0.000 0.288 77 V C 0.735 176.934 176.094 0.175 0.000 1.016 77 V CA -0.853 61.541 62.300 0.157 0.000 0.840 77 V CB 1.579 33.524 31.823 0.204 0.000 0.994 77 V HN 1.051 nan 8.190 nan 0.000 0.431 78 G N 4.058 112.943 108.800 0.141 0.000 2.389 78 G HA2 0.791 4.750 3.960 -0.002 0.000 0.328 78 G HA3 0.791 4.750 3.960 -0.002 0.000 0.328 78 G C -1.102 173.910 174.900 0.187 0.000 1.133 78 G CA -0.417 44.725 45.100 0.070 0.000 0.891 78 G HN 0.702 nan 8.290 nan 0.000 0.485 79 F N -0.348 119.682 119.950 0.132 0.000 2.643 79 F HA 0.914 5.440 4.527 -0.002 0.000 0.314 79 F C -0.281 175.583 175.800 0.108 0.000 1.096 79 F CA -1.679 56.395 58.000 0.122 0.000 0.953 79 F CB 1.640 40.724 39.000 0.141 0.000 1.345 79 F HN 0.812 nan 8.300 nan 0.000 0.468 80 A N 0.591 123.571 122.820 0.267 0.000 2.609 80 A HA 0.776 5.095 4.320 -0.002 0.000 0.291 80 A C -1.291 176.293 177.584 -0.001 0.000 1.096 80 A CA -0.524 51.566 52.037 0.088 0.000 0.684 80 A CB 1.566 20.391 19.000 -0.292 0.000 1.282 80 A HN 1.125 nan 8.150 nan 0.000 0.412 81 T N -0.876 113.642 114.554 -0.061 0.000 2.924 81 T HA 0.817 5.166 4.350 -0.002 0.000 0.291 81 T C -0.058 174.501 174.700 -0.234 0.000 1.045 81 T CA 0.298 62.268 62.100 -0.217 0.000 1.015 81 T CB 1.604 70.351 68.868 -0.201 0.000 1.103 81 T HN 2.133 nan 8.240 nan 0.000 0.496 82 G N 1.601 110.235 108.800 -0.276 0.000 2.559 82 G HA2 0.555 4.514 3.960 -0.002 0.000 0.291 82 G HA3 0.555 4.514 3.960 -0.002 0.000 0.291 82 G C -1.740 173.283 174.900 0.205 0.000 1.424 82 G CA -0.816 44.298 45.100 0.023 0.000 0.786 82 G HN 0.587 nan 8.290 nan 0.000 0.485 83 F N 0.260 120.558 119.950 0.580 0.000 2.418 83 F HA 0.554 5.080 4.527 -0.002 0.000 0.341 83 F C 1.488 177.734 175.800 0.743 0.000 1.120 83 F CA 1.589 59.962 58.000 0.621 0.000 1.232 83 F CB 1.917 41.216 39.000 0.498 0.000 1.175 83 F HN 0.937 nan 8.300 nan 0.000 0.569 84 G N 0.111 109.325 108.800 0.690 0.000 3.611 84 G HA2 0.333 4.292 3.960 -0.002 0.000 0.217 84 G HA3 0.333 4.292 3.960 -0.002 0.000 0.217 84 G C 0.544 175.474 174.900 0.050 0.000 1.023 84 G CA 0.278 45.530 45.100 0.253 0.000 0.887 84 G HN 1.455 nan 8.290 nan 0.000 0.420 85 G N 1.205 110.081 108.800 0.126 0.000 2.552 85 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.265 85 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.265 85 G C -0.726 174.181 174.900 0.012 0.000 1.234 85 G CA 0.857 46.044 45.100 0.144 0.000 0.944 85 G HN 0.650 nan 8.290 nan 0.000 0.568 86 P HA -0.074 nan 4.420 nan 0.000 0.216 86 P C -0.757 176.522 177.300 -0.034 0.000 1.157 86 P CA 3.280 66.388 63.100 0.013 0.000 0.880 86 P CB -0.753 30.970 31.700 0.038 0.000 0.791 87 P HA -0.215 nan 4.420 nan 0.000 0.214 87 P C 1.462 178.763 177.300 0.001 0.000 1.163 87 P CA 2.228 65.303 63.100 -0.042 0.000 0.883 87 P CB -0.582 31.082 31.700 -0.060 0.000 0.788 88 A N -0.027 122.696 122.820 -0.162 0.000 1.873 88 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 88 A C 2.665 180.120 177.584 -0.215 0.000 1.193 88 A CA 2.349 54.168 52.037 -0.364 0.000 0.629 88 A CB -1.893 16.425 19.000 -1.135 0.000 0.826 88 A HN 0.281 nan 8.150 nan 0.000 0.447 89 C N -3.169 116.036 119.300 -0.158 0.000 2.413 89 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 89 C C 2.326 177.516 174.990 0.332 0.000 1.265 89 C CA 0.692 59.797 59.018 0.144 0.000 1.752 89 C CB -1.679 26.164 27.740 0.171 0.000 1.998 89 C HN 0.840 nan 8.230 nan 0.000 0.489 90 W N 1.132 122.472 121.300 0.066 0.000 2.335 90 W HA -0.128 4.531 4.660 -0.003 0.000 0.311 90 W C 2.166 178.825 176.519 0.234 0.000 1.213 90 W CA 1.420 58.867 57.345 0.171 0.000 1.274 90 W CB -0.352 29.075 29.460 -0.055 0.000 1.148 90 W HN 0.217 nan 8.180 nan 0.000 0.498 91 L N -0.577 120.887 121.223 0.402 0.000 2.093 91 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 91 L C 2.284 179.220 176.870 0.110 0.000 1.085 91 L CA 0.921 55.896 54.840 0.225 0.000 0.755 91 L CB -1.349 40.892 42.059 0.304 0.000 0.904 91 L HN -0.153 nan 8.230 nan 0.000 0.435 92 V N -0.265 119.766 119.914 0.194 0.000 2.250 92 V HA -0.373 3.746 4.120 -0.002 0.000 0.250 92 V C 2.522 178.527 176.094 -0.149 0.000 1.060 92 V CA 2.051 64.406 62.300 0.091 0.000 1.030 92 V CB -0.739 31.038 31.823 -0.076 0.000 0.643 92 V HN 0.500 nan 8.190 nan 0.000 0.445 93 H N -1.077 117.975 119.070 -0.030 0.000 2.384 93 H HA 0.014 4.569 4.556 -0.000 0.000 0.300 93 H C 2.457 177.554 175.328 -0.384 0.000 1.057 93 H CA 1.220 57.114 56.048 -0.256 0.000 1.370 93 H CB -0.050 29.408 29.762 -0.507 0.000 1.417 93 H HN 0.429 nan 8.280 nan 0.000 0.527 94 Q N -0.068 119.490 119.800 -0.403 0.000 2.123 94 Q HA -0.084 4.255 4.340 -0.002 0.000 0.199 94 Q C 1.864 177.666 176.000 -0.329 0.000 0.966 94 Q CA 1.143 56.605 55.803 -0.569 0.000 0.845 94 Q CB 0.094 28.108 28.738 -1.206 0.000 0.907 94 Q HN 0.679 nan 8.270 nan 0.000 0.439 95 H N -1.841 116.989 119.070 -0.399 0.000 2.368 95 H HA 0.059 4.614 4.556 -0.002 0.000 0.311 95 H C 1.171 176.352 175.328 -0.246 0.000 1.042 95 H CA 0.220 56.023 56.048 -0.407 0.000 1.377 95 H CB 0.531 29.871 29.762 -0.703 0.000 1.473 95 H HN 0.061 nan 8.280 nan 0.000 0.593 96 F N 1.152 121.192 119.950 0.149 0.000 2.569 96 F HA 0.062 4.588 4.527 -0.001 0.000 0.295 96 F C 2.364 178.229 175.800 0.109 0.000 1.115 96 F CA 0.631 58.746 58.000 0.192 0.000 1.450 96 F CB -0.269 38.803 39.000 0.120 0.000 1.107 96 F HN 0.306 nan 8.300 nan 0.000 0.563 97 E N 1.640 121.906 120.200 0.111 0.000 2.118 97 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 97 E C 2.387 178.961 176.600 -0.043 0.000 0.992 97 E CA 1.474 57.887 56.400 0.021 0.000 0.804 97 E CB -0.098 29.580 29.700 -0.036 0.000 0.741 97 E HN 0.476 nan 8.360 nan 0.000 0.458 98 R N -0.258 120.125 120.500 -0.195 0.000 2.159 98 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 98 R C 1.589 177.713 176.300 -0.294 0.000 1.131 98 R CA 1.702 57.613 56.100 -0.314 0.000 0.982 98 R CB -0.651 29.358 30.300 -0.485 0.000 0.868 98 R HN 0.186 nan 8.270 nan 0.000 0.453 99 F N 0.785 120.766 119.950 0.051 0.000 2.615 99 F HA 0.181 4.708 4.527 0.000 0.000 0.297 99 F C 1.846 177.664 175.800 0.030 0.000 1.124 99 F CA 0.465 58.491 58.000 0.043 0.000 1.451 99 F CB 0.022 39.054 39.000 0.053 0.000 1.103 99 F HN -0.083 nan 8.300 nan 0.000 0.569 100 L N -0.913 120.411 121.223 0.168 0.000 2.388 100 L HA 0.140 4.479 4.340 -0.002 0.000 0.209 100 L C 0.573 177.483 176.870 0.068 0.000 1.061 100 L CA -0.039 54.871 54.840 0.116 0.000 0.834 100 L CB 0.012 42.136 42.059 0.108 0.000 1.029 100 L HN -0.178 nan 8.230 nan 0.000 0.473 101 I N 1.712 122.307 120.570 0.042 0.000 2.587 101 I HA 0.124 4.293 4.170 -0.002 0.000 0.284 101 I C 1.396 177.528 176.117 0.026 0.000 1.134 101 I CA 0.940 62.256 61.300 0.026 0.000 1.410 101 I CB -0.306 37.697 38.000 0.005 0.000 1.392 101 I HN 0.448 nan 8.210 nan 0.000 0.545 102 G N 4.851 113.669 108.800 0.030 0.000 2.195 102 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.246 102 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.246 102 G C 0.506 175.428 174.900 0.036 0.000 0.984 102 G CA 0.087 45.204 45.100 0.029 0.000 0.633 102 G HN 0.978 nan 8.290 nan 0.000 0.525 103 A N 0.123 122.969 122.820 0.043 0.000 2.351 103 A HA 0.533 4.852 4.320 -0.002 0.000 0.257 103 A C 0.300 177.905 177.584 0.037 0.000 1.087 103 A CA 0.439 52.501 52.037 0.041 0.000 0.798 103 A CB 0.453 19.483 19.000 0.050 0.000 1.033 103 A HN 0.388 nan 8.150 nan 0.000 0.488 104 D N 2.054 122.466 120.400 0.022 0.000 2.339 104 D HA 0.179 4.818 4.640 -0.002 0.000 0.256 104 D C -1.427 174.853 176.300 -0.034 0.000 1.214 104 D CA -1.720 52.288 54.000 0.013 0.000 0.877 104 D CB 1.122 41.910 40.800 -0.020 0.000 1.111 104 D HN 0.193 nan 8.370 nan 0.000 0.478 105 P HA -0.088 nan 4.420 nan 0.000 0.225 105 P C 0.884 178.045 177.300 -0.231 0.000 1.148 105 P CA 0.632 63.686 63.100 -0.076 0.000 0.779 105 P CB 0.310 32.019 31.700 0.015 0.000 0.780 106 R N -0.464 119.845 120.500 -0.317 0.000 2.280 106 R HA 0.035 4.374 4.340 -0.002 0.000 0.207 106 R C 0.628 176.755 176.300 -0.287 0.000 1.043 106 R CA 0.329 56.179 56.100 -0.417 0.000 1.006 106 R CB -0.647 29.324 30.300 -0.549 0.000 0.885 106 R HN 0.147 nan 8.270 nan 0.000 0.467 107 N N 1.290 119.875 118.700 -0.192 0.000 3.210 107 N HA -0.038 4.701 4.740 -0.002 0.000 0.314 107 N C 0.763 176.212 175.510 -0.102 0.000 1.291 107 N CA 0.396 53.376 53.050 -0.118 0.000 1.202 107 N CB 0.511 38.960 38.487 -0.065 0.000 1.475 107 N HN 0.270 nan 8.380 nan 0.000 0.554 108 T N -2.629 111.835 114.554 -0.151 0.000 2.857 108 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 108 T C 1.594 176.311 174.700 0.027 0.000 1.048 108 T CA 0.740 62.776 62.100 -0.107 0.000 1.139 108 T CB 0.111 68.854 68.868 -0.208 0.000 0.874 108 T HN 0.062 nan 8.240 nan 0.000 0.455 109 N N 1.632 120.346 118.700 0.024 0.000 2.084 109 N HA -0.007 4.732 4.740 -0.002 0.000 0.190 109 N C 1.768 177.329 175.510 0.085 0.000 1.030 109 N CA 1.199 54.288 53.050 0.065 0.000 0.849 109 N CB -0.744 37.764 38.487 0.036 0.000 1.012 109 N HN 0.370 nan 8.380 nan 0.000 0.423 110 L N 0.822 122.068 121.223 0.038 0.000 2.027 110 L HA 0.002 4.341 4.340 -0.002 0.000 0.206 110 L C 1.945 178.819 176.870 0.007 0.000 1.074 110 L CA 1.262 56.117 54.840 0.025 0.000 0.745 110 L CB -0.472 41.594 42.059 0.011 0.000 0.898 110 L HN 0.107 nan 8.230 nan 0.000 0.433 111 L N -1.443 119.786 121.223 0.010 0.000 2.046 111 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 111 L C 2.464 179.307 176.870 -0.045 0.000 1.077 111 L CA 1.577 56.406 54.840 -0.018 0.000 0.747 111 L CB -0.773 41.289 42.059 0.004 0.000 0.896 111 L HN 0.334 nan 8.230 nan 0.000 0.432 112 F N 1.171 121.075 119.950 -0.076 0.000 2.069 112 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 112 F C 2.625 178.387 175.800 -0.062 0.000 1.113 112 F CA 1.701 59.659 58.000 -0.069 0.000 1.214 112 F CB -0.140 38.841 39.000 -0.032 0.000 0.978 112 F HN 0.009 nan 8.300 nan 0.000 0.474 113 E N 0.728 120.921 120.200 -0.012 0.000 2.085 113 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 113 E C 1.221 177.706 176.600 -0.192 0.000 0.994 113 E CA 0.860 57.223 56.400 -0.062 0.000 0.801 113 E CB -0.692 29.045 29.700 0.062 0.000 0.743 113 E HN 0.607 nan 8.360 nan 0.000 0.453 117 R N 0.746 121.181 120.500 -0.109 0.000 2.115 117 R HA 0.128 4.467 4.340 -0.002 0.000 0.226 117 R C 2.056 178.342 176.300 -0.024 0.000 1.100 117 R CA 1.099 57.176 56.100 -0.039 0.000 0.980 117 R CB -0.181 30.141 30.300 0.036 0.000 0.875 117 R HN 0.364 nan 8.270 nan 0.000 0.445 118 A N 1.109 123.905 122.820 -0.040 0.000 2.014 118 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 118 A C 1.321 179.104 177.584 0.332 0.000 1.163 118 A CA 0.911 53.055 52.037 0.178 0.000 0.652 118 A CB -0.132 19.015 19.000 0.245 0.000 0.808 118 A HN 0.374 nan 8.150 nan 0.000 0.449 122 Y N 0.662 120.564 120.300 -0.663 0.000 2.626 122 Y HA 0.907 5.456 4.550 -0.001 0.000 0.248 122 Y C 0.826 176.536 175.900 -0.317 0.000 1.147 122 Y CA -0.357 57.460 58.100 -0.472 0.000 1.219 122 Y CB 0.198 38.292 38.460 -0.611 0.000 1.279 122 Y HN 0.184 nan 8.280 nan 0.000 0.541 123 G N 0.606 109.019 108.800 -0.644 0.000 3.387 123 G HA2 0.395 4.354 3.960 -0.002 0.000 0.194 123 G HA3 0.395 4.354 3.960 -0.002 0.000 0.194 123 G C 0.282 174.928 174.900 -0.424 0.000 1.417 123 G CA -0.220 44.502 45.100 -0.629 0.000 0.777 123 G HN 0.112 nan 8.290 nan 0.000 0.721 124 R N -1.289 118.912 120.500 -0.498 0.000 3.075 124 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 124 R C 0.129 176.399 176.300 -0.050 0.000 0.799 124 R CA 2.119 58.067 56.100 -0.253 0.000 1.783 124 R CB -1.303 28.932 30.300 -0.109 0.000 1.344 124 R HN 0.435 nan 8.270 nan 0.000 0.587 125 K N 0.115 120.364 120.400 -0.250 0.000 2.480 125 K HA 0.567 4.886 4.320 -0.002 0.000 0.258 125 K C 0.368 176.469 176.600 -0.832 0.000 0.990 125 K CA -0.119 55.838 56.287 -0.550 0.000 0.857 125 K CB 2.419 34.785 32.500 -0.224 0.000 1.384 125 K HN 0.304 nan 8.250 nan 0.000 0.446 126 G N 0.671 108.499 108.800 -1.620 0.000 2.542 126 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.235 126 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.235 126 G C 0.462 174.975 174.900 -0.645 0.000 1.286 126 G CA 0.187 44.778 45.100 -0.848 0.000 0.904 126 G HN 0.560 nan 8.290 nan 0.000 0.577 127 L N 1.875 122.874 121.223 -0.374 0.000 2.043 127 L HA 0.069 4.408 4.340 -0.002 0.000 0.212 127 L C 0.445 177.198 176.870 -0.195 0.000 1.075 127 L CA 3.528 58.191 54.840 -0.294 0.000 0.752 127 L CB -1.228 40.757 42.059 -0.123 0.000 0.891 127 L HN 0.450 nan 8.230 nan 0.000 0.432 128 P HA -0.155 nan 4.420 nan 0.000 0.218 128 P C 1.714 178.975 177.300 -0.065 0.000 1.148 128 P CA 1.362 64.463 63.100 0.002 0.000 0.822 128 P CB -0.137 31.473 31.700 -0.150 0.000 0.784 129 I N -1.242 119.219 120.570 -0.182 0.000 2.716 129 I HA -0.006 4.163 4.170 -0.002 0.000 0.259 129 I C 2.122 178.217 176.117 -0.037 0.000 1.172 129 I CA 0.779 62.027 61.300 -0.086 0.000 1.478 129 I CB -1.827 36.159 38.000 -0.024 0.000 1.104 129 I HN -0.103 nan 8.210 nan 0.000 0.439 130 A N 1.253 123.964 122.820 -0.182 0.000 1.933 130 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 130 A C 2.518 180.186 177.584 0.140 0.000 1.175 130 A CA 1.572 53.548 52.037 -0.101 0.000 0.628 130 A CB -0.787 17.914 19.000 -0.497 0.000 0.814 130 A HN 0.231 nan 8.150 nan 0.000 0.444 131 V N 0.400 120.379 119.914 0.108 0.000 2.295 131 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 131 V C 2.411 178.553 176.094 0.080 0.000 1.049 131 V CA 2.009 64.444 62.300 0.224 0.000 1.024 131 V CB -0.801 31.177 31.823 0.258 0.000 0.648 131 V HN 0.578 nan 8.190 nan 0.000 0.447 132 I N 0.399 120.886 120.570 -0.137 0.000 2.208 132 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 132 I C 2.610 178.732 176.117 0.008 0.000 1.097 132 I CA 1.723 62.885 61.300 -0.231 0.000 1.363 132 I CB -0.535 37.290 38.000 -0.291 0.000 1.051 132 I HN 0.285 nan 8.210 nan 0.000 0.413 133 S N 0.541 116.296 115.700 0.091 0.000 2.359 133 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 133 S C 2.073 176.699 174.600 0.042 0.000 1.035 133 S CA 1.462 59.727 58.200 0.107 0.000 1.018 133 S CB -0.445 62.845 63.200 0.150 0.000 0.876 133 S HN 0.250 nan 8.310 nan 0.000 0.448 134 V N 1.889 121.837 119.914 0.056 0.000 2.453 134 V HA -0.090 4.029 4.120 -0.002 0.000 0.247 134 V C 2.049 178.122 176.094 -0.034 0.000 1.048 134 V CA 1.209 63.472 62.300 -0.060 0.000 1.049 134 V CB -0.703 31.041 31.823 -0.132 0.000 0.672 134 V HN 0.428 nan 8.190 nan 0.000 0.457 135 I N 0.585 121.179 120.570 0.040 0.000 2.163 135 I HA -0.286 3.882 4.170 -0.002 0.000 0.243 135 I C 2.355 178.504 176.117 0.054 0.000 1.085 135 I CA 2.262 63.589 61.300 0.045 0.000 1.347 135 I CB -0.427 37.587 38.000 0.022 0.000 1.044 135 I HN 0.379 nan 8.210 nan 0.000 0.408 136 D N 0.948 121.395 120.400 0.077 0.000 2.117 136 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 136 D C 2.240 178.694 176.300 0.257 0.000 0.987 136 D CA 1.264 55.362 54.000 0.163 0.000 0.829 136 D CB -0.013 40.914 40.800 0.211 0.000 0.961 136 D HN 0.224 nan 8.370 nan 0.000 0.460 137 L N -0.100 121.192 121.223 0.115 0.000 2.093 137 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 137 L C 2.539 179.522 176.870 0.187 0.000 1.085 137 L CA 1.039 55.926 54.840 0.077 0.000 0.755 137 L CB -0.440 41.321 42.059 -0.496 0.000 0.904 137 L HN 0.089 nan 8.230 nan 0.000 0.435 138 A N -0.105 122.760 122.820 0.075 0.000 1.969 138 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 138 A C 2.260 179.908 177.584 0.106 0.000 1.169 138 A CA 1.122 53.217 52.037 0.096 0.000 0.635 138 A CB -0.545 18.510 19.000 0.091 0.000 0.810 138 A HN 0.332 nan 8.150 nan 0.000 0.445 139 L N -2.539 118.734 121.223 0.084 0.000 2.046 139 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 139 L C 2.570 179.406 176.870 -0.057 0.000 1.077 139 L CA 1.420 56.251 54.840 -0.015 0.000 0.747 139 L CB -0.413 41.584 42.059 -0.102 0.000 0.896 139 L HN 0.626 nan 8.230 nan 0.000 0.432 140 W N 0.225 121.560 121.300 0.058 0.000 2.388 140 W HA -0.193 4.466 4.660 -0.001 0.000 0.294 140 W C 2.359 178.804 176.519 -0.123 0.000 1.212 140 W CA 1.191 58.531 57.345 -0.008 0.000 1.271 140 W CB -0.265 29.233 29.460 0.064 0.000 1.126 140 W HN 0.205 nan 8.180 nan 0.000 0.535 141 D N 0.197 120.720 120.400 0.205 0.000 2.104 141 D HA -0.221 4.418 4.640 -0.002 0.000 0.194 141 D C 2.055 178.340 176.300 -0.025 0.000 0.994 141 D CA 1.442 55.462 54.000 0.033 0.000 0.830 141 D CB -0.361 40.470 40.800 0.052 0.000 0.959 141 D HN -0.004 nan 8.370 nan 0.000 0.452 142 L N 0.140 121.371 121.223 0.014 0.000 2.042 142 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 142 L C 2.120 179.009 176.870 0.031 0.000 1.076 142 L CA 1.522 56.374 54.840 0.020 0.000 0.749 142 L CB -0.564 41.519 42.059 0.040 0.000 0.893 142 L HN 0.182 nan 8.230 nan 0.000 0.432 143 L N -0.821 120.410 121.223 0.014 0.000 2.056 143 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 143 L C 2.546 179.457 176.870 0.069 0.000 1.078 143 L CA 1.245 56.117 54.840 0.054 0.000 0.749 143 L CB -1.382 40.600 42.059 -0.128 0.000 0.901 143 L HN 0.459 nan 8.230 nan 0.000 0.433 144 G N -0.037 108.769 108.800 0.009 0.000 2.446 144 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 144 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 144 G C 1.697 176.587 174.900 -0.016 0.000 1.168 144 G CA 0.688 45.773 45.100 -0.025 0.000 0.771 144 G HN 0.277 nan 8.290 nan 0.000 0.551 145 K N -0.269 120.117 120.400 -0.023 0.000 2.148 145 K HA 0.060 4.379 4.320 -0.002 0.000 0.204 145 K C 2.575 179.161 176.600 -0.022 0.000 1.050 145 K CA 0.646 56.922 56.287 -0.019 0.000 0.942 145 K CB -0.094 32.395 32.500 -0.018 0.000 0.724 145 K HN 0.212 nan 8.250 nan 0.000 0.446 146 V N 1.218 121.116 119.914 -0.026 0.000 2.358 146 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 146 V C 1.992 178.045 176.094 -0.068 0.000 1.047 146 V CA 1.623 63.861 62.300 -0.102 0.000 1.035 146 V CB -0.350 31.329 31.823 -0.240 0.000 0.658 146 V HN 0.258 nan 8.190 nan 0.000 0.452 147 R N -0.058 120.454 120.500 0.020 0.000 2.299 147 R HA 0.049 4.388 4.340 -0.002 0.000 0.197 147 R C 0.947 177.252 176.300 0.008 0.000 0.971 147 R CA 0.323 56.448 56.100 0.042 0.000 1.030 147 R CB -0.416 29.938 30.300 0.089 0.000 0.932 147 R HN 0.620 nan 8.270 nan 0.000 0.477 148 N N 1.529 120.226 118.700 -0.005 0.000 2.725 148 N HA -0.185 4.554 4.740 -0.002 0.000 0.251 148 N C -1.332 174.173 175.510 -0.007 0.000 1.031 148 N CA 0.700 53.747 53.050 -0.005 0.000 0.720 148 N CB -0.412 38.072 38.487 -0.005 0.000 0.930 148 N HN 0.421 nan 8.380 nan 0.000 0.543 149 E N -0.302 119.889 120.200 -0.015 0.000 2.340 149 E HA 0.455 4.803 4.350 -0.002 0.000 0.273 149 E C -2.673 173.896 176.600 -0.052 0.000 0.891 149 E CA -1.842 54.535 56.400 -0.040 0.000 0.757 149 E CB 2.112 31.784 29.700 -0.046 0.000 1.231 149 E HN 0.111 nan 8.360 nan 0.000 0.439 150 P HA 0.025 nan 4.420 nan 0.000 0.274 150 P C 0.748 178.000 177.300 -0.080 0.000 1.237 150 P CA -0.274 62.825 63.100 -0.000 0.000 0.793 150 P CB 0.787 32.572 31.700 0.141 0.000 0.977 151 V N 1.571 121.408 119.914 -0.129 0.000 2.407 151 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 151 V C 2.146 178.243 176.094 0.005 0.000 1.055 151 V CA 2.189 64.353 62.300 -0.227 0.000 1.049 151 V CB -1.717 29.566 31.823 -0.900 0.000 0.662 151 V HN 0.656 nan 8.190 nan 0.000 0.455 152 Y N 0.778 121.222 120.300 0.241 0.000 2.333 152 Y HA -0.112 4.437 4.550 -0.002 0.000 0.290 152 Y C 2.291 178.217 175.900 0.043 0.000 1.144 152 Y CA 1.113 59.287 58.100 0.123 0.000 1.228 152 Y CB -0.512 37.996 38.460 0.081 0.000 0.985 152 Y HN 0.015 nan 8.280 nan 0.000 0.542 153 R N 0.928 121.080 120.500 -0.581 0.000 2.307 153 R HA 0.149 4.488 4.340 -0.002 0.000 0.199 153 R C 1.390 177.603 176.300 -0.145 0.000 1.000 153 R CA 0.671 56.515 56.100 -0.427 0.000 1.023 153 R CB -0.244 29.755 30.300 -0.503 0.000 0.908 153 R HN 0.522 nan 8.270 nan 0.000 0.473 154 L N 0.285 121.474 121.223 -0.057 0.000 2.664 154 L HA 0.261 4.600 4.340 -0.002 0.000 0.233 154 L C 1.570 178.493 176.870 0.088 0.000 1.113 154 L CA 0.239 55.115 54.840 0.059 0.000 0.896 154 L CB 0.116 42.288 42.059 0.188 0.000 1.163 154 L HN 0.020 nan 8.230 nan 0.000 0.497 155 I N -3.858 116.716 120.570 0.007 0.000 3.936 155 I HA 0.590 4.759 4.170 -0.002 0.000 0.330 155 I C 0.906 177.014 176.117 -0.014 0.000 1.509 155 I CA 0.178 61.461 61.300 -0.029 0.000 1.126 155 I CB 0.567 38.466 38.000 -0.167 0.000 1.115 155 I HN 0.074 nan 8.210 nan 0.000 0.424 156 G N 0.237 109.037 108.800 -0.001 0.000 2.273 156 G HA2 0.209 4.168 3.960 -0.002 0.000 0.162 156 G HA3 0.209 4.168 3.960 -0.002 0.000 0.162 156 G C 0.613 175.518 174.900 0.009 0.000 1.006 156 G CA -0.298 44.798 45.100 -0.006 0.000 0.704 156 G HN 1.375 nan 8.290 nan 0.000 0.487 157 G N -0.439 108.384 108.800 0.039 0.000 2.587 157 G HA2 0.431 4.390 3.960 -0.002 0.000 0.212 157 G HA3 0.431 4.390 3.960 -0.002 0.000 0.212 157 G C 0.162 175.187 174.900 0.209 0.000 1.327 157 G CA 0.902 46.054 45.100 0.087 0.000 0.898 157 G HN 2.104 nan 8.290 nan 0.000 0.551 158 A N -0.563 122.373 122.820 0.193 0.000 2.276 158 A HA 0.786 5.105 4.320 -0.002 0.000 0.316 158 A C 1.195 178.781 177.584 0.004 0.000 1.229 158 A CA 0.961 53.052 52.037 0.090 0.000 0.851 158 A CB 0.940 19.983 19.000 0.071 0.000 1.165 158 A HN 2.196 nan 8.150 nan 0.000 0.513 159 T N -0.758 113.768 114.554 -0.047 0.000 3.081 159 T HA 0.218 4.567 4.350 -0.002 0.000 0.250 159 T C 0.477 175.134 174.700 -0.071 0.000 1.100 159 T CA 0.478 62.540 62.100 -0.063 0.000 1.038 159 T CB -0.481 68.333 68.868 -0.091 0.000 0.962 159 T HN 0.770 nan 8.240 nan 0.000 0.516 160 K N 0.652 121.004 120.400 -0.081 0.000 2.522 160 K HA 0.461 4.780 4.320 -0.002 0.000 0.275 160 K C -0.238 176.313 176.600 -0.081 0.000 1.006 160 K CA -0.893 55.347 56.287 -0.079 0.000 0.890 160 K CB 1.486 33.933 32.500 -0.089 0.000 1.475 160 K HN 0.099 nan 8.250 nan 0.000 0.441 161 E N 0.277 120.435 120.200 -0.069 0.000 2.364 161 E HA 0.057 4.406 4.350 -0.002 0.000 0.196 161 E C 0.237 176.802 176.600 -0.058 0.000 0.990 161 E CA -0.040 56.323 56.400 -0.061 0.000 0.886 161 E CB 0.606 30.279 29.700 -0.044 0.000 0.866 161 E HN 0.389 nan 8.360 nan 0.000 0.493 162 R N 0.943 121.410 120.500 -0.056 0.000 2.561 162 R HA 0.401 4.740 4.340 -0.002 0.000 0.297 162 R C -1.624 174.667 176.300 -0.015 0.000 0.969 162 R CA -0.742 55.348 56.100 -0.016 0.000 0.879 162 R CB 1.288 31.551 30.300 -0.062 0.000 1.178 162 R HN -0.007 nan 8.270 nan 0.000 0.445 163 L N 4.402 125.642 121.223 0.029 0.000 2.255 163 L HA 0.281 4.620 4.340 -0.002 0.000 0.289 163 L C -0.507 176.404 176.870 0.068 0.000 1.046 163 L CA -0.078 54.742 54.840 -0.032 0.000 0.816 163 L CB 1.243 43.245 42.059 -0.095 0.000 1.197 163 L HN 0.529 nan 8.230 nan 0.000 0.427 164 D N 3.282 123.723 120.400 0.068 0.000 2.264 164 D HA 0.353 4.992 4.640 -0.002 0.000 0.249 164 D C -0.719 175.751 176.300 0.283 0.000 1.070 164 D CA 0.240 54.403 54.000 0.271 0.000 0.912 164 D CB 1.402 42.346 40.800 0.241 0.000 1.193 164 D HN 0.090 nan 8.370 nan 0.000 0.427 165 F N 0.947 121.213 119.950 0.527 0.000 2.540 165 F HA 0.252 4.778 4.527 -0.002 0.000 0.317 165 F C 0.047 176.044 175.800 0.327 0.000 1.104 165 F CA -1.206 57.072 58.000 0.464 0.000 0.913 165 F CB 1.337 40.597 39.000 0.434 0.000 1.170 165 F HN 0.226 nan 8.300 nan 0.000 0.450 166 Y N 0.733 121.090 120.300 0.094 0.000 2.488 166 Y HA 0.694 5.243 4.550 -0.002 0.000 0.325 166 Y C -0.662 175.125 175.900 -0.188 0.000 1.204 166 Y CA -1.847 56.032 58.100 -0.370 0.000 1.229 166 Y CB 0.925 38.809 38.460 -0.961 0.000 1.274 166 Y HN 0.657 nan 8.280 nan 0.000 0.493 167 C N 2.486 121.578 119.300 -0.348 0.000 2.379 167 C HA 0.691 5.150 4.460 -0.002 0.000 0.323 167 C C -0.439 174.398 174.990 -0.255 0.000 1.262 167 C CA -0.083 58.575 59.018 -0.599 0.000 1.581 167 C CB 0.243 27.314 27.740 -1.114 0.000 2.221 167 C HN 0.965 nan 8.230 nan 0.000 0.497 168 T N 4.176 118.612 114.554 -0.197 0.000 2.771 168 T HA 0.805 5.154 4.350 -0.002 0.000 0.281 168 T C 0.172 174.800 174.700 -0.120 0.000 0.982 168 T CA 0.086 62.148 62.100 -0.063 0.000 0.978 168 T CB 1.278 70.184 68.868 0.063 0.000 0.930 168 T HN 1.353 nan 8.240 nan 0.000 0.447 169 G N 3.425 112.039 108.800 -0.309 0.000 2.321 169 G HA2 0.386 4.345 3.960 -0.002 0.000 0.298 169 G HA3 0.386 4.345 3.960 -0.002 0.000 0.298 169 G C -2.763 171.674 174.900 -0.771 0.000 1.385 169 G CA -0.902 43.702 45.100 -0.827 0.000 0.856 169 G HN 0.307 nan 8.290 nan 0.000 0.584 170 P HA 0.179 nan 4.420 nan 0.000 0.245 170 P C -0.108 177.024 177.300 -0.279 0.000 1.206 170 P CA 0.789 63.610 63.100 -0.465 0.000 0.781 170 P CB 0.583 32.051 31.700 -0.387 0.000 0.994 171 E N 0.756 120.760 120.200 -0.326 0.000 2.795 171 E HA 0.201 4.550 4.350 -0.002 0.000 0.226 171 E C -1.975 174.510 176.600 -0.192 0.000 1.088 171 E CA -1.799 54.486 56.400 -0.191 0.000 0.812 171 E CB 1.471 31.077 29.700 -0.157 0.000 1.328 171 E HN 0.231 nan 8.360 nan 0.000 0.410 172 P HA -0.123 nan 4.420 nan 0.000 0.223 172 P C 1.345 178.549 177.300 -0.161 0.000 1.151 172 P CA 1.018 64.049 63.100 -0.114 0.000 0.787 172 P CB 0.033 31.685 31.700 -0.080 0.000 0.788 173 T N -1.641 112.814 114.554 -0.165 0.000 2.746 173 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 173 T C 2.054 176.650 174.700 -0.174 0.000 1.039 173 T CA 1.385 63.362 62.100 -0.205 0.000 1.142 173 T CB -1.201 67.587 68.868 -0.133 0.000 0.866 173 T HN 0.038 nan 8.240 nan 0.000 0.444 174 A N 2.166 124.915 122.820 -0.118 0.000 1.877 174 A HA 0.259 4.578 4.320 -0.002 0.000 0.216 174 A C 2.870 180.442 177.584 -0.020 0.000 1.186 174 A CA 2.111 54.105 52.037 -0.072 0.000 0.620 174 A CB -1.485 17.474 19.000 -0.068 0.000 0.822 174 A HN 0.765 nan 8.150 nan 0.000 0.443 175 A N -0.263 122.542 122.820 -0.024 0.000 1.883 175 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 175 A C 2.139 179.842 177.584 0.200 0.000 1.186 175 A CA 2.166 54.279 52.037 0.127 0.000 0.624 175 A CB -0.514 18.515 19.000 0.049 0.000 0.822 175 A HN 0.575 nan 8.150 nan 0.000 0.444 176 K N -0.166 120.135 120.400 -0.165 0.000 2.032 176 K HA -0.024 4.295 4.320 -0.002 0.000 0.209 176 K C 1.262 177.778 176.600 -0.140 0.000 1.048 176 K CA 0.913 56.952 56.287 -0.413 0.000 0.927 176 K CB -0.452 31.445 32.500 -1.004 0.000 0.712 176 K HN 0.500 nan 8.250 nan 0.000 0.441 180 F N 1.692 121.731 119.950 0.149 0.000 2.506 180 F HA 0.292 4.817 4.527 -0.002 0.000 0.351 180 F C 1.883 177.838 175.800 0.259 0.000 1.136 180 F CA -0.396 57.708 58.000 0.173 0.000 1.298 180 F CB 0.583 39.634 39.000 0.084 0.000 1.145 180 F HN 0.354 nan 8.300 nan 0.000 0.593 181 W N 1.357 122.843 121.300 0.310 0.000 3.047 181 W HA 0.486 5.145 4.660 -0.002 0.000 0.250 181 W C -0.182 176.187 176.519 -0.250 0.000 1.314 181 W CA 0.510 57.915 57.345 0.101 0.000 1.540 181 W CB -0.380 29.077 29.460 -0.005 0.000 1.127 181 W HN 0.503 nan 8.180 nan 0.000 0.679 182 G N 0.161 108.475 108.800 -0.810 0.000 2.673 182 G HA2 0.456 4.415 3.960 -0.002 0.000 0.292 182 G HA3 0.456 4.415 3.960 -0.002 0.000 0.292 182 G C -1.530 172.901 174.900 -0.781 0.000 1.450 182 G CA -0.263 44.008 45.100 -1.382 0.000 0.837 182 G HN 0.215 nan 8.290 nan 0.000 0.505 183 G N -0.314 108.069 108.800 -0.695 0.000 2.617 183 G HA2 0.608 4.567 3.960 -0.002 0.000 0.306 183 G HA3 0.608 4.567 3.960 -0.002 0.000 0.306 183 G C -1.164 173.501 174.900 -0.392 0.000 1.360 183 G CA -0.668 44.261 45.100 -0.285 0.000 0.983 183 G HN 0.570 nan 8.290 nan 0.000 0.496 184 K N 1.335 121.581 120.400 -0.258 0.000 2.394 184 K HA 0.582 4.901 4.320 -0.002 0.000 0.260 184 K C -0.187 176.296 176.600 -0.195 0.000 0.967 184 K CA -0.672 55.468 56.287 -0.245 0.000 0.855 184 K CB 1.686 34.160 32.500 -0.045 0.000 1.101 184 K HN 0.495 nan 8.250 nan 0.000 0.433 185 V N 1.744 121.529 119.914 -0.216 0.000 2.630 185 V HA 0.675 4.794 4.120 -0.002 0.000 0.305 185 V C -2.668 173.455 176.094 0.049 0.000 1.046 185 V CA -2.705 59.514 62.300 -0.136 0.000 0.934 185 V CB 1.087 32.747 31.823 -0.271 0.000 1.003 185 V HN 0.658 nan 8.190 nan 0.000 0.451 186 P HA 0.348 nan 4.420 nan 0.000 0.281 186 P C -0.590 176.738 177.300 0.045 0.000 1.252 186 P CA -0.423 62.754 63.100 0.128 0.000 0.778 186 P CB 0.873 32.669 31.700 0.160 0.000 0.895 187 L N 7.268 128.519 121.223 0.048 0.000 2.477 187 L HA 0.158 4.497 4.340 -0.002 0.000 0.272 187 L C -1.434 175.286 176.870 -0.250 0.000 1.157 187 L CA -1.303 53.510 54.840 -0.045 0.000 0.889 187 L CB 0.224 42.374 42.059 0.152 0.000 1.158 187 L HN 0.344 nan 8.230 nan 0.000 0.473 188 P HA -0.043 nan 4.420 nan 0.000 0.219 188 P C -0.380 176.426 177.300 -0.823 0.000 1.154 188 P CA 1.032 63.619 63.100 -0.855 0.000 0.826 188 P CB 0.180 31.063 31.700 -1.361 0.000 0.795 189 F N 0.233 120.142 119.950 -0.069 0.000 2.522 189 F HA 0.368 4.894 4.527 -0.002 0.000 0.324 189 F C 1.054 176.819 175.800 -0.059 0.000 1.077 189 F CA -1.182 56.797 58.000 -0.035 0.000 0.944 189 F CB 0.739 39.740 39.000 0.001 0.000 1.175 189 F HN 0.017 nan 8.300 nan 0.000 0.468 190 C N 1.115 120.450 119.300 0.059 0.000 2.349 190 C HA 0.581 5.040 4.460 -0.002 0.000 0.361 190 C C -1.649 173.103 174.990 -0.397 0.000 1.189 190 C CA -2.093 56.815 59.018 -0.183 0.000 2.155 190 C CB 1.901 29.543 27.740 -0.162 0.000 2.336 190 C HN 0.670 nan 8.230 nan 0.000 0.540 191 P HA -0.066 nan 4.420 nan 0.000 0.221 191 P C 0.433 177.545 177.300 -0.312 0.000 1.145 191 P CA 1.668 64.296 63.100 -0.788 0.000 0.795 191 P CB -0.082 31.232 31.700 -0.643 0.000 0.775 192 D N -1.455 118.795 120.400 -0.249 0.000 2.347 192 D HA -0.082 4.557 4.640 -0.002 0.000 0.215 192 D C 1.046 177.289 176.300 -0.094 0.000 0.976 192 D CA 0.621 54.522 54.000 -0.165 0.000 0.884 192 D CB -0.481 40.194 40.800 -0.209 0.000 0.915 192 D HN 0.132 nan 8.370 nan 0.000 0.526 193 D N 0.109 120.465 120.400 -0.074 0.000 2.349 193 D HA 0.143 4.782 4.640 -0.002 0.000 0.224 193 D C 1.483 177.774 176.300 -0.015 0.000 1.029 193 D CA 0.646 54.626 54.000 -0.035 0.000 0.879 193 D CB 0.025 40.816 40.800 -0.014 0.000 0.906 193 D HN 0.213 nan 8.370 nan 0.000 0.528 194 G N 0.598 109.399 108.800 0.001 0.000 2.598 194 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.244 194 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.244 194 G C 0.715 175.639 174.900 0.039 0.000 1.302 194 G CA 0.017 45.138 45.100 0.035 0.000 0.903 194 G HN 0.336 nan 8.290 nan 0.000 0.575 195 H N 0.528 119.630 119.070 0.052 0.000 2.462 195 H HA 0.008 4.563 4.556 -0.002 0.000 0.292 195 H C 2.515 177.849 175.328 0.010 0.000 1.049 195 H CA 1.353 57.422 56.048 0.036 0.000 1.334 195 H CB 0.210 29.980 29.762 0.012 0.000 1.404 195 H HN 0.492 nan 8.280 nan 0.000 0.544 196 E N 0.667 120.920 120.200 0.088 0.000 2.072 196 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 196 E C 2.470 179.013 176.600 -0.096 0.000 0.982 196 E CA 0.740 57.134 56.400 -0.009 0.000 0.803 196 E CB -0.154 29.520 29.700 -0.043 0.000 0.755 196 E HN 0.500 nan 8.360 nan 0.000 0.453 197 G N 1.516 110.252 108.800 -0.106 0.000 2.418 197 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 197 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 197 G C 1.719 176.667 174.900 0.080 0.000 1.158 197 G CA 0.685 45.694 45.100 -0.152 0.000 0.771 197 G HN 0.257 nan 8.290 nan 0.000 0.545 198 L N 0.001 121.311 121.223 0.145 0.000 2.012 198 L HA -0.029 4.310 4.340 -0.002 0.000 0.210 198 L C 3.119 180.045 176.870 0.094 0.000 1.073 198 L CA 1.415 56.329 54.840 0.123 0.000 0.748 198 L CB -0.182 41.841 42.059 -0.059 0.000 0.891 198 L HN 0.114 nan 8.230 nan 0.000 0.431 199 R N -0.478 120.062 120.500 0.066 0.000 2.096 199 R HA -0.194 4.144 4.340 -0.002 0.000 0.235 199 R C 2.300 178.655 176.300 0.091 0.000 1.127 199 R CA 1.624 57.765 56.100 0.068 0.000 0.968 199 R CB -0.193 30.135 30.300 0.047 0.000 0.861 199 R HN 0.342 nan 8.270 nan 0.000 0.440 200 K N 0.026 120.463 120.400 0.062 0.000 2.103 200 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 200 K C 1.806 178.607 176.600 0.335 0.000 1.052 200 K CA 0.911 57.267 56.287 0.114 0.000 0.945 200 K CB 0.048 32.434 32.500 -0.191 0.000 0.722 200 K HN 0.091 nan 8.250 nan 0.000 0.443 201 N N 0.396 119.316 118.700 0.367 0.000 2.084 201 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 201 N C 1.785 177.515 175.510 0.367 0.000 1.030 201 N CA 1.162 54.450 53.050 0.396 0.000 0.849 201 N CB -0.436 38.274 38.487 0.373 0.000 1.012 201 N HN -0.073 nan 8.380 nan 0.000 0.423 202 V N 1.439 121.510 119.914 0.262 0.000 2.282 202 V HA -0.240 3.879 4.120 -0.002 0.000 0.249 202 V C 2.406 178.618 176.094 0.197 0.000 1.057 202 V CA 1.979 64.406 62.300 0.211 0.000 1.032 202 V CB -0.532 31.373 31.823 0.137 0.000 0.645 202 V HN 0.319 nan 8.190 nan 0.000 0.447 203 E N -0.061 120.255 120.200 0.193 0.000 2.072 203 E HA -0.216 4.133 4.350 -0.002 0.000 0.190 203 E C 1.915 178.613 176.600 0.164 0.000 0.982 203 E CA 1.340 57.829 56.400 0.149 0.000 0.803 203 E CB -0.480 29.297 29.700 0.128 0.000 0.755 203 E HN 0.520 nan 8.360 nan 0.000 0.453 204 F N 0.679 120.689 119.950 0.100 0.000 2.087 204 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 204 F C 1.695 177.540 175.800 0.076 0.000 1.100 204 F CA 1.775 59.821 58.000 0.076 0.000 1.226 204 F CB -0.126 38.966 39.000 0.153 0.000 0.983 204 F HN 0.071 nan 8.300 nan 0.000 0.479 205 L N -0.432 120.911 121.223 0.201 0.000 2.095 205 L HA -0.080 4.259 4.340 -0.002 0.000 0.204 205 L C 2.679 179.557 176.870 0.013 0.000 1.080 205 L CA 1.041 55.940 54.840 0.098 0.000 0.759 205 L CB -0.741 41.436 42.059 0.198 0.000 0.914 205 L HN 0.046 nan 8.230 nan 0.000 0.439 206 R N 0.869 121.392 120.500 0.038 0.000 2.103 206 R HA -0.205 4.134 4.340 -0.002 0.000 0.242 206 R C 2.246 178.516 176.300 -0.050 0.000 1.142 206 R CA 1.619 57.724 56.100 0.008 0.000 0.960 206 R CB -0.036 30.282 30.300 0.031 0.000 0.858 206 R HN 0.268 nan 8.270 nan 0.000 0.439 207 K N -1.059 119.269 120.400 -0.119 0.000 2.148 207 K HA -0.154 4.165 4.320 -0.002 0.000 0.204 207 K C 1.904 178.345 176.600 -0.264 0.000 1.050 207 K CA 1.471 57.637 56.287 -0.202 0.000 0.942 207 K CB -0.109 32.227 32.500 -0.273 0.000 0.724 207 K HN 0.480 nan 8.250 nan 0.000 0.446 208 H N -0.551 118.377 119.070 -0.236 0.000 2.403 208 H HA -0.044 4.511 4.556 -0.002 0.000 0.298 208 H C 2.168 177.411 175.328 -0.143 0.000 1.059 208 H CA 1.107 57.013 56.048 -0.237 0.000 1.363 208 H CB 0.225 29.782 29.762 -0.341 0.000 1.410 208 H HN -0.042 nan 8.280 nan 0.000 0.528 209 R N 1.706 122.211 120.500 0.009 0.000 2.096 209 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 209 R C 2.065 178.360 176.300 -0.008 0.000 1.127 209 R CA 1.977 58.076 56.100 -0.001 0.000 0.968 209 R CB -0.265 30.029 30.300 -0.010 0.000 0.861 209 R HN 0.564 nan 8.270 nan 0.000 0.440 210 E N -0.465 119.719 120.200 -0.027 0.000 2.152 210 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 210 E C 1.693 178.269 176.600 -0.039 0.000 0.983 210 E CA 1.022 57.403 56.400 -0.031 0.000 0.818 210 E CB -0.210 29.468 29.700 -0.037 0.000 0.758 210 E HN 0.387 nan 8.360 nan 0.000 0.467 211 A N 1.373 124.162 122.820 -0.052 0.000 1.898 211 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 211 A C 2.400 179.945 177.584 -0.065 0.000 1.181 211 A CA 1.697 53.698 52.037 -0.060 0.000 0.620 211 A CB -0.702 18.256 19.000 -0.069 0.000 0.819 211 A HN 0.366 nan 8.150 nan 0.000 0.442 212 V N -3.703 116.181 119.914 -0.050 0.000 3.406 212 V HA 0.513 4.632 4.120 -0.002 0.000 0.263 212 V C 1.138 177.211 176.094 -0.035 0.000 1.172 212 V CA 0.505 62.754 62.300 -0.085 0.000 1.140 212 V CB -1.325 30.480 31.823 -0.030 0.000 0.784 212 V HN 1.774 nan 8.190 nan 0.000 0.467 213 G N 1.079 109.874 108.800 -0.008 0.000 2.710 213 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.668 213 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.668 213 G C -1.575 173.346 174.900 0.034 0.000 1.320 213 G CA -0.128 44.976 45.100 0.008 0.000 0.860 213 G HN 0.324 nan 8.290 nan 0.000 0.538 214 P HA 0.158 nan 4.420 nan 0.000 0.236 214 P C 0.433 177.754 177.300 0.035 0.000 1.177 214 P CA 1.387 64.502 63.100 0.025 0.000 0.773 214 P CB 0.302 32.012 31.700 0.017 0.000 0.878 215 D N -1.728 118.710 120.400 0.063 0.000 2.454 215 D HA 0.084 4.723 4.640 -0.002 0.000 0.219 215 D C 0.106 176.470 176.300 0.106 0.000 1.081 215 D CA -0.206 53.835 54.000 0.067 0.000 0.867 215 D CB -0.310 40.529 40.800 0.065 0.000 1.054 215 D HN 0.049 nan 8.370 nan 0.000 0.500 216 F N 2.910 122.841 119.950 -0.030 0.000 2.502 216 F HA 0.239 4.765 4.527 -0.002 0.000 0.371 216 F C -2.025 173.722 175.800 -0.088 0.000 1.083 216 F CA -2.344 55.631 58.000 -0.042 0.000 1.174 216 F CB 0.580 39.545 39.000 -0.058 0.000 1.096 216 F HN -0.270 nan 8.300 nan 0.000 0.545 217 P HA 0.059 nan 4.420 nan 0.000 0.260 217 P C -0.277 176.568 177.300 -0.758 0.000 1.185 217 P CA 0.775 63.525 63.100 -0.582 0.000 0.763 217 P CB 0.299 31.703 31.700 -0.494 0.000 0.776 221 D N 2.617 123.083 120.400 0.111 0.000 2.277 221 D HA 0.315 4.954 4.640 -0.002 0.000 0.249 221 D C 0.428 176.896 176.300 0.279 0.000 1.134 221 D CA -0.049 54.098 54.000 0.246 0.000 0.863 221 D CB 1.849 42.803 40.800 0.256 0.000 1.143 221 D HN 0.694 nan 8.370 nan 0.000 0.458 222 C N 3.949 123.453 119.300 0.339 0.000 3.183 222 C HA 0.142 4.601 4.460 -0.002 0.000 0.285 222 C C 0.403 175.576 174.990 0.305 0.000 1.313 222 C CA -0.614 58.596 59.018 0.320 0.000 1.711 222 C CB -2.006 25.951 27.740 0.362 0.000 2.135 222 C HN 0.797 nan 8.230 nan 0.000 0.651 226 L N 2.085 123.273 121.223 -0.059 0.000 2.578 226 L HA 0.724 5.063 4.340 -0.002 0.000 0.259 226 L C 0.134 176.951 176.870 -0.089 0.000 1.082 226 L CA -1.021 53.773 54.840 -0.078 0.000 0.843 226 L CB 0.450 42.555 42.059 0.076 0.000 1.535 226 L HN 0.500 nan 8.230 nan 0.000 0.510 227 N N -2.717 115.953 118.700 -0.050 0.000 2.761 227 N HA 0.366 5.105 4.740 -0.002 0.000 0.283 227 N C 0.082 175.557 175.510 -0.059 0.000 1.377 227 N CA -0.927 52.080 53.050 -0.072 0.000 0.791 227 N CB 1.126 39.570 38.487 -0.072 0.000 1.540 227 N HN 0.134 nan 8.380 nan 0.000 0.539 228 V N 0.050 119.900 119.914 -0.107 0.000 2.233 228 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 228 V C 2.139 178.190 176.094 -0.071 0.000 1.050 228 V CA 2.345 64.567 62.300 -0.130 0.000 1.010 228 V CB -1.057 30.680 31.823 -0.144 0.000 0.637 228 V HN 0.781 nan 8.190 nan 0.000 0.444 229 S N -1.365 114.312 115.700 -0.039 0.000 2.365 229 S HA -0.279 4.190 4.470 -0.002 0.000 0.225 229 S C 1.870 176.467 174.600 -0.005 0.000 1.039 229 S CA 2.258 60.447 58.200 -0.020 0.000 1.033 229 S CB -0.520 62.677 63.200 -0.006 0.000 0.887 229 S HN 0.661 nan 8.310 nan 0.000 0.447 230 Y N 2.233 122.479 120.300 -0.089 0.000 2.181 230 Y HA -0.193 4.356 4.550 -0.002 0.000 0.288 230 Y C 2.667 178.515 175.900 -0.087 0.000 1.146 230 Y CA 1.851 59.897 58.100 -0.090 0.000 1.164 230 Y CB -0.795 37.613 38.460 -0.087 0.000 0.982 230 Y HN 0.195 nan 8.280 nan 0.000 0.515 231 T N 1.065 115.647 114.554 0.048 0.000 2.652 231 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 231 T C 1.962 176.576 174.700 -0.143 0.000 1.039 231 T CA 2.081 64.149 62.100 -0.053 0.000 1.153 231 T CB -0.514 68.323 68.868 -0.051 0.000 0.863 231 T HN 0.325 nan 8.240 nan 0.000 0.428 232 I N 0.809 121.348 120.570 -0.052 0.000 2.127 232 I HA -0.213 3.956 4.170 -0.002 0.000 0.241 232 I C 2.769 178.918 176.117 0.054 0.000 1.075 232 I CA 1.569 62.920 61.300 0.086 0.000 1.334 232 I CB -0.382 37.630 38.000 0.021 0.000 1.040 232 I HN 0.335 nan 8.210 nan 0.000 0.405 233 E N 0.807 120.950 120.200 -0.095 0.000 2.077 233 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 233 E C 2.187 178.654 176.600 -0.220 0.000 0.989 233 E CA 1.254 57.566 56.400 -0.146 0.000 0.800 233 E CB -0.012 29.559 29.700 -0.214 0.000 0.746 233 E HN 0.313 nan 8.360 nan 0.000 0.452 234 L N 0.089 121.088 121.223 -0.373 0.000 2.027 234 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 234 L C 2.199 178.868 176.870 -0.335 0.000 1.074 234 L CA 1.289 55.909 54.840 -0.367 0.000 0.745 234 L CB -0.344 41.463 42.059 -0.419 0.000 0.898 234 L HN 0.018 nan 8.230 nan 0.000 0.433 235 V N 0.079 119.678 119.914 -0.525 0.000 2.358 235 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 235 V C 2.639 178.527 176.094 -0.343 0.000 1.047 235 V CA 2.073 63.963 62.300 -0.683 0.000 1.035 235 V CB -0.762 30.444 31.823 -1.028 0.000 0.658 235 V HN 0.550 nan 8.190 nan 0.000 0.452 236 K N 0.625 120.928 120.400 -0.160 0.000 2.057 236 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 236 K C 2.044 178.663 176.600 0.032 0.000 1.049 236 K CA 1.651 57.985 56.287 0.079 0.000 0.931 236 K CB -0.303 32.297 32.500 0.167 0.000 0.714 236 K HN 0.430 nan 8.250 nan 0.000 0.440 237 A N -0.009 122.807 122.820 -0.006 0.000 2.119 237 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 237 A C 1.760 179.379 177.584 0.059 0.000 1.153 237 A CA 1.061 53.111 52.037 0.022 0.000 0.692 237 A CB -0.288 18.714 19.000 0.003 0.000 0.799 237 A HN 0.512 nan 8.150 nan 0.000 0.458 238 C N -0.750 118.597 119.300 0.078 0.000 2.974 238 C HA 0.362 4.821 4.460 -0.002 0.000 0.282 238 C C 2.112 177.188 174.990 0.143 0.000 1.292 238 C CA -0.453 58.661 59.018 0.160 0.000 1.710 238 C CB -1.554 26.392 27.740 0.343 0.000 2.036 238 C HN 0.629 nan 8.230 nan 0.000 0.629 239 L N 2.038 123.317 121.223 0.094 0.000 2.081 239 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 239 L C 2.152 179.070 176.870 0.080 0.000 1.080 239 L CA 2.029 56.922 54.840 0.088 0.000 0.754 239 L CB -0.349 41.759 42.059 0.081 0.000 0.893 239 L HN 0.464 nan 8.230 nan 0.000 0.433 240 D N -0.832 119.609 120.400 0.068 0.000 2.355 240 D HA -0.108 4.531 4.640 -0.002 0.000 0.218 240 D C 1.909 178.237 176.300 0.046 0.000 1.004 240 D CA 0.545 54.576 54.000 0.052 0.000 0.880 240 D CB -0.334 40.492 40.800 0.044 0.000 0.911 240 D HN 0.310 nan 8.370 nan 0.000 0.528 241 L N -0.336 120.922 121.223 0.058 0.000 2.492 241 L HA 0.052 4.391 4.340 -0.002 0.000 0.223 241 L C 0.385 177.261 176.870 0.010 0.000 1.132 241 L CA -0.016 54.847 54.840 0.038 0.000 0.850 241 L CB -0.643 41.450 42.059 0.057 0.000 0.966 241 L HN 0.015 nan 8.230 nan 0.000 0.454 242 N N 1.754 120.469 118.700 0.024 0.000 2.705 242 N HA -0.179 4.560 4.740 -0.002 0.000 0.255 242 N C -0.112 175.360 175.510 -0.062 0.000 1.008 242 N CA 0.413 53.464 53.050 0.001 0.000 0.742 242 N CB -0.509 37.977 38.487 -0.002 0.000 0.906 242 N HN 0.131 nan 8.380 nan 0.000 0.541 243 I N 1.266 121.790 120.570 -0.077 0.000 2.668 243 I HA -0.081 4.088 4.170 -0.002 0.000 0.285 243 I C 2.050 178.016 176.117 -0.253 0.000 1.168 243 I CA 0.487 61.623 61.300 -0.273 0.000 1.424 243 I CB 0.202 37.904 38.000 -0.497 0.000 1.377 243 I HN 0.348 nan 8.210 nan 0.000 0.560 244 N N 5.617 124.100 118.700 -0.361 0.000 2.080 244 N HA -0.097 4.642 4.740 -0.002 0.000 0.189 244 N C -0.114 175.347 175.510 -0.082 0.000 1.036 244 N CA 1.093 53.994 53.050 -0.248 0.000 0.846 244 N CB 0.339 38.590 38.487 -0.393 0.000 1.015 244 N HN 0.697 nan 8.380 nan 0.000 0.423 245 W N -1.019 120.102 121.300 -0.298 0.000 3.075 245 W HA 0.555 5.213 4.660 -0.002 0.000 0.334 245 W C -2.247 174.041 176.519 -0.384 0.000 1.243 245 W CA -1.298 55.897 57.345 -0.250 0.000 1.170 245 W CB -0.278 29.117 29.460 -0.108 0.000 1.452 245 W HN -0.164 nan 8.180 nan 0.000 0.572 246 W N 2.387 123.804 121.300 0.195 0.000 2.361 246 W HA 0.503 5.162 4.660 -0.002 0.000 0.314 246 W C -0.308 176.477 176.519 0.442 0.000 1.041 246 W CA -0.684 56.811 57.345 0.250 0.000 1.241 246 W CB 1.707 31.272 29.460 0.174 0.000 1.279 246 W HN 0.432 nan 8.180 nan 0.000 0.436 247 E N 2.590 123.158 120.200 0.613 0.000 2.175 247 E HA 0.145 4.494 4.350 -0.002 0.000 0.278 247 E C 0.115 176.987 176.600 0.453 0.000 0.969 247 E CA -0.235 56.471 56.400 0.511 0.000 0.796 247 E CB 0.740 30.748 29.700 0.514 0.000 1.104 247 E HN 0.552 nan 8.360 nan 0.000 0.395 248 E N 2.697 123.142 120.200 0.407 0.000 2.297 248 E HA -0.280 4.069 4.350 -0.002 0.000 0.228 248 E C 0.430 177.246 176.600 0.359 0.000 1.213 248 E CA 0.217 56.837 56.400 0.366 0.000 0.712 248 E CB -1.728 28.145 29.700 0.288 0.000 1.202 248 E HN 0.676 nan 8.360 nan 0.000 0.376 249 C N -0.534 119.042 119.300 0.460 0.000 2.425 249 C HA -0.063 4.396 4.460 -0.002 0.000 0.277 249 C C 1.492 176.546 174.990 0.108 0.000 1.280 249 C CA 0.541 59.745 59.018 0.310 0.000 1.744 249 C CB -0.437 27.499 27.740 0.327 0.000 1.989 249 C HN 0.315 nan 8.230 nan 0.000 0.491 250 L N -0.119 121.124 121.223 0.035 0.000 2.332 250 L HA 0.358 4.697 4.340 -0.002 0.000 0.269 250 L C 0.518 177.369 176.870 -0.031 0.000 1.016 250 L CA -0.174 54.601 54.840 -0.110 0.000 0.809 250 L CB 0.769 42.611 42.059 -0.360 0.000 1.280 250 L HN -0.029 nan 8.230 nan 0.000 0.447 251 S N 0.793 116.448 115.700 -0.074 0.000 2.558 251 S HA 0.052 4.521 4.470 -0.002 0.000 0.291 251 S C -1.642 172.953 174.600 -0.009 0.000 1.306 251 S CA -0.727 57.436 58.200 -0.061 0.000 1.056 251 S CB 0.554 63.709 63.200 -0.075 0.000 0.836 251 S HN 0.416 nan 8.310 nan 0.000 0.504 252 P HA 0.018 nan 4.420 nan 0.000 0.230 252 P C 0.451 177.772 177.300 0.036 0.000 1.158 252 P CA 0.596 63.727 63.100 0.051 0.000 0.769 252 P CB 0.044 31.785 31.700 0.067 0.000 0.807 253 D N -0.732 119.675 120.400 0.013 0.000 2.348 253 D HA -0.094 4.545 4.640 -0.002 0.000 0.216 253 D C 0.353 176.649 176.300 -0.007 0.000 0.970 253 D CA 1.181 55.185 54.000 0.006 0.000 0.889 253 D CB -0.116 40.680 40.800 -0.006 0.000 0.912 253 D HN 0.186 nan 8.370 nan 0.000 0.524 254 D N -0.668 119.719 120.400 -0.023 0.000 2.886 254 D HA 0.105 4.744 4.640 -0.002 0.000 0.355 254 D C 0.726 176.993 176.300 -0.055 0.000 1.274 254 D CA -0.092 53.875 54.000 -0.055 0.000 0.836 254 D CB 0.209 40.947 40.800 -0.104 0.000 1.109 254 D HN -0.291 nan 8.370 nan 0.000 0.488 255 T N -0.515 114.066 114.554 0.045 0.000 2.951 255 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 255 T C 1.128 175.924 174.700 0.160 0.000 1.073 255 T CA 0.732 62.947 62.100 0.193 0.000 1.134 255 T CB 0.066 69.039 68.868 0.174 0.000 0.884 255 T HN 0.237 nan 8.240 nan 0.000 0.479 256 D N 1.318 121.745 120.400 0.046 0.000 2.190 256 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 256 D C 2.284 178.564 176.300 -0.034 0.000 0.992 256 D CA 1.138 55.147 54.000 0.015 0.000 0.854 256 D CB -0.750 40.046 40.800 -0.007 0.000 0.936 256 D HN 0.490 nan 8.370 nan 0.000 0.462 257 G N -0.321 108.400 108.800 -0.131 0.000 2.479 257 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.220 257 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.220 257 G C 1.250 175.977 174.900 -0.288 0.000 1.115 257 G CA 0.100 45.059 45.100 -0.235 0.000 0.757 257 G HN 0.197 nan 8.290 nan 0.000 0.560 258 F N 1.648 121.537 119.950 -0.101 0.000 2.269 258 F HA 0.072 4.598 4.527 -0.002 0.000 0.301 258 F C 2.877 178.604 175.800 -0.122 0.000 1.082 258 F CA 0.487 58.402 58.000 -0.142 0.000 1.360 258 F CB -0.325 38.621 39.000 -0.091 0.000 1.041 258 F HN 0.240 nan 8.300 nan 0.000 0.512 259 A N 0.280 123.145 122.820 0.075 0.000 1.902 259 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 259 A C 2.185 179.761 177.584 -0.014 0.000 1.181 259 A CA 1.626 53.680 52.037 0.029 0.000 0.623 259 A CB -1.054 17.955 19.000 0.015 0.000 0.818 259 A HN 0.392 nan 8.150 nan 0.000 0.443 260 L N -0.681 120.510 121.223 -0.055 0.000 2.156 260 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 260 L C 2.296 179.107 176.870 -0.097 0.000 1.095 260 L CA 0.766 55.561 54.840 -0.074 0.000 0.770 260 L CB -0.468 41.538 42.059 -0.088 0.000 0.914 260 L HN 0.332 nan 8.230 nan 0.000 0.439 261 I N -0.549 119.934 120.570 -0.146 0.000 2.315 261 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 261 I C 2.424 178.484 176.117 -0.095 0.000 1.117 261 I CA 0.850 62.028 61.300 -0.203 0.000 1.404 261 I CB -0.267 37.445 38.000 -0.481 0.000 1.071 261 I HN 0.135 nan 8.210 nan 0.000 0.419 262 K N 0.884 121.266 120.400 -0.030 0.000 2.155 262 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 262 K C 2.055 178.691 176.600 0.059 0.000 1.052 262 K CA 0.947 57.286 56.287 0.086 0.000 0.948 262 K CB -0.428 32.135 32.500 0.105 0.000 0.728 262 K HN 0.252 nan 8.250 nan 0.000 0.448 263 R N 0.326 120.829 120.500 0.005 0.000 2.081 263 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 263 R C 1.912 178.181 176.300 -0.051 0.000 1.131 263 R CA 1.587 57.678 56.100 -0.015 0.000 0.960 263 R CB -0.089 30.194 30.300 -0.029 0.000 0.856 263 R HN 0.116 nan 8.270 nan 0.000 0.436 264 A N -0.197 122.561 122.820 -0.103 0.000 1.903 264 A HA -0.022 4.297 4.320 -0.002 0.000 0.213 264 A C 0.477 177.815 177.584 -0.411 0.000 1.185 264 A CA 0.767 52.640 52.037 -0.273 0.000 0.628 264 A CB 0.031 18.828 19.000 -0.340 0.000 0.830 264 A HN 0.411 nan 8.150 nan 0.000 0.446 265 H N -0.897 118.229 119.070 0.094 0.000 2.336 265 H HA 0.237 4.792 4.556 -0.002 0.000 0.230 265 H C -2.230 173.234 175.328 0.226 0.000 1.426 265 H CA -1.540 54.614 56.048 0.176 0.000 1.359 265 H CB 0.598 30.528 29.762 0.280 0.000 1.555 265 H HN 0.362 nan 8.280 nan 0.000 0.512 266 P HA -0.044 nan 4.420 nan 0.000 0.236 266 P C 1.390 178.797 177.300 0.178 0.000 1.177 266 P CA 0.735 63.947 63.100 0.188 0.000 0.773 266 P CB 0.080 31.846 31.700 0.111 0.000 0.878 267 T N -3.780 110.882 114.554 0.178 0.000 3.122 267 T HA 0.222 4.571 4.350 -0.002 0.000 0.250 267 T C 0.467 175.252 174.700 0.141 0.000 1.067 267 T CA -0.206 61.978 62.100 0.140 0.000 0.966 267 T CB -0.571 68.367 68.868 0.115 0.000 1.002 267 T HN -0.220 nan 8.240 nan 0.000 0.542 268 V N 1.282 121.306 119.914 0.183 0.000 2.483 268 V HA 0.459 4.578 4.120 -0.002 0.000 0.295 268 V C -0.133 175.938 176.094 -0.038 0.000 1.035 268 V CA -1.199 61.136 62.300 0.059 0.000 0.896 268 V CB 1.844 33.665 31.823 -0.003 0.000 0.986 268 V HN 0.246 nan 8.190 nan 0.000 0.447 269 K N 3.433 123.766 120.400 -0.112 0.000 2.205 269 K HA 0.633 4.952 4.320 -0.002 0.000 0.279 269 K C -1.330 175.112 176.600 -0.264 0.000 1.027 269 K CA 0.083 56.344 56.287 -0.043 0.000 0.932 269 K CB 0.811 33.379 32.500 0.113 0.000 1.032 269 K HN 0.447 nan 8.250 nan 0.000 0.466 270 F N 0.398 120.456 119.950 0.179 0.000 2.565 270 F HA 0.389 4.915 4.527 -0.002 0.000 0.313 270 F C 0.307 176.052 175.800 -0.091 0.000 1.091 270 F CA -0.726 57.365 58.000 0.152 0.000 0.915 270 F CB 2.329 41.421 39.000 0.154 0.000 1.208 270 F HN 0.482 nan 8.300 nan 0.000 0.453 271 T N -1.254 113.348 114.554 0.080 0.000 2.896 271 T HA 0.857 5.206 4.350 -0.002 0.000 0.297 271 T C -0.776 173.892 174.700 -0.052 0.000 1.108 271 T CA -0.569 61.455 62.100 -0.127 0.000 1.004 271 T CB 2.207 70.868 68.868 -0.344 0.000 1.159 271 T HN 0.778 nan 8.240 nan 0.000 0.499 272 T N -1.387 113.123 114.554 -0.074 0.000 2.693 272 T HA 0.653 5.002 4.350 -0.002 0.000 0.304 272 T C 0.388 175.119 174.700 0.052 0.000 1.471 272 T CA 0.573 62.689 62.100 0.026 0.000 0.993 272 T CB 0.851 69.732 68.868 0.021 0.000 1.554 272 T HN 2.138 nan 8.240 nan 0.000 0.496 273 G N 0.865 109.698 108.800 0.054 0.000 2.227 273 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.168 273 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.168 273 G C 0.604 175.539 174.900 0.058 0.000 1.006 273 G CA 0.853 45.976 45.100 0.038 0.000 0.684 273 G HN 0.748 nan 8.290 nan 0.000 0.489 274 E N -0.163 120.019 120.200 -0.031 0.000 2.160 274 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 274 E C 1.037 177.318 176.600 -0.533 0.000 0.991 274 E CA 1.097 57.332 56.400 -0.276 0.000 0.810 274 E CB -0.040 29.419 29.700 -0.403 0.000 0.742 274 E HN 0.774 nan 8.360 nan 0.000 0.466 275 H N -0.795 118.216 119.070 -0.098 0.000 2.481 275 H HA 0.286 4.841 4.556 -0.002 0.000 0.273 275 H C -0.809 174.310 175.328 -0.349 0.000 1.145 275 H CA -0.420 55.554 56.048 -0.123 0.000 0.964 275 H CB 0.562 30.325 29.762 0.001 0.000 1.722 275 H HN -0.055 nan 8.280 nan 0.000 0.573 276 E N 0.467 120.373 120.200 -0.491 0.000 2.320 276 E HA 0.441 4.789 4.350 -0.002 0.000 0.264 276 E C -1.511 174.695 176.600 -0.657 0.000 0.923 276 E CA -1.017 55.013 56.400 -0.617 0.000 0.796 276 E CB 1.307 30.491 29.700 -0.860 0.000 1.262 276 E HN 0.148 nan 8.360 nan 0.000 0.428 277 Y N 0.807 121.134 120.300 0.045 0.000 2.513 277 Y HA 0.423 4.972 4.550 -0.001 0.000 0.340 277 Y C -0.245 175.826 175.900 0.285 0.000 1.055 277 Y CA -0.246 58.002 58.100 0.247 0.000 1.020 277 Y CB 1.972 40.545 38.460 0.188 0.000 1.301 277 Y HN 0.780 nan 8.280 nan 0.000 0.453 278 S N 0.875 116.848 115.700 0.456 0.000 3.657 278 S HA -0.232 4.237 4.470 -0.002 0.000 0.793 278 S C 0.898 175.623 174.600 0.208 0.000 1.375 278 S CA 0.502 58.860 58.200 0.263 0.000 1.212 278 S CB -0.257 63.080 63.200 0.229 0.000 0.468 278 S HN 1.110 nan 8.310 nan 0.000 0.550 279 R N 0.679 121.132 120.500 -0.079 0.000 2.120 279 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 279 R C 1.717 177.948 176.300 -0.116 0.000 1.123 279 R CA 2.115 58.117 56.100 -0.164 0.000 0.975 279 R CB -0.859 29.211 30.300 -0.383 0.000 0.866 279 R HN 0.800 nan 8.270 nan 0.000 0.446 280 Y N 1.508 121.866 120.300 0.097 0.000 2.293 280 Y HA 0.066 4.615 4.550 -0.002 0.000 0.291 280 Y C 2.838 178.800 175.900 0.104 0.000 1.137 280 Y CA 1.234 59.394 58.100 0.099 0.000 1.202 280 Y CB -0.773 37.748 38.460 0.101 0.000 0.990 280 Y HN 0.244 nan 8.280 nan 0.000 0.537 281 G N -0.845 108.106 108.800 0.252 0.000 2.402 281 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 281 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 281 G C 1.288 176.163 174.900 -0.043 0.000 1.162 281 G CA 0.576 45.726 45.100 0.084 0.000 0.777 281 G HN 0.352 nan 8.290 nan 0.000 0.539 282 F N 1.354 121.334 119.950 0.050 0.000 2.558 282 F HA 0.108 4.634 4.527 -0.002 0.000 0.298 282 F C 2.745 178.551 175.800 0.009 0.000 1.119 282 F CA 0.935 58.942 58.000 0.012 0.000 1.451 282 F CB 0.062 39.050 39.000 -0.019 0.000 1.091 282 F HN 0.119 nan 8.300 nan 0.000 0.563 283 R N 0.484 121.088 120.500 0.173 0.000 2.096 283 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 283 R C 1.750 178.089 176.300 0.064 0.000 1.127 283 R CA 1.559 57.726 56.100 0.111 0.000 0.968 283 R CB -0.440 29.925 30.300 0.108 0.000 0.861 283 R HN 0.038 nan 8.270 nan 0.000 0.440 284 K N 0.452 120.886 120.400 0.058 0.000 2.148 284 K HA -0.005 4.314 4.320 -0.002 0.000 0.204 284 K C 1.830 178.436 176.600 0.010 0.000 1.050 284 K CA 0.871 57.175 56.287 0.029 0.000 0.942 284 K CB -0.095 32.425 32.500 0.033 0.000 0.724 284 K HN 0.078 nan 8.250 nan 0.000 0.446 285 L N -0.189 121.040 121.223 0.010 0.000 2.141 285 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 285 L C 2.024 178.886 176.870 -0.014 0.000 1.094 285 L CA 1.182 56.021 54.840 -0.003 0.000 0.763 285 L CB -0.521 41.543 42.059 0.008 0.000 0.908 285 L HN 0.119 nan 8.230 nan 0.000 0.437 286 V N -4.678 115.232 119.914 -0.006 0.000 2.878 286 V HA -0.033 4.086 4.120 -0.002 0.000 0.250 286 V C 2.083 178.044 176.094 -0.222 0.000 1.075 286 V CA 0.705 62.960 62.300 -0.075 0.000 1.096 286 V CB -0.386 31.434 31.823 -0.004 0.000 0.724 286 V HN 0.366 nan 8.190 nan 0.000 0.467 287 E N 1.814 121.912 120.200 -0.171 0.000 2.023 287 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 287 E C 2.143 178.633 176.600 -0.184 0.000 1.003 287 E CA 1.756 58.031 56.400 -0.208 0.000 0.809 287 E CB -0.686 28.961 29.700 -0.088 0.000 0.755 287 E HN 0.685 nan 8.360 nan 0.000 0.449 288 G N -0.069 108.674 108.800 -0.095 0.000 2.776 288 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.209 288 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.209 288 G C 0.373 175.240 174.900 -0.055 0.000 1.145 288 G CA -0.125 44.942 45.100 -0.055 0.000 0.791 288 G HN 0.136 nan 8.290 nan 0.000 0.530 289 R N -0.143 120.299 120.500 -0.096 0.000 3.314 289 R HA -0.168 4.171 4.340 -0.002 0.000 0.243 289 R C 0.227 176.520 176.300 -0.012 0.000 0.954 289 R CA 0.595 56.659 56.100 -0.061 0.000 0.645 289 R CB -1.132 29.139 30.300 -0.048 0.000 1.022 289 R HN 0.388 nan 8.270 nan 0.000 0.468 290 N N 0.012 118.707 118.700 -0.008 0.000 2.280 290 N HA 0.090 4.829 4.740 -0.002 0.000 0.192 290 N C 0.037 175.540 175.510 -0.012 0.000 1.109 290 N CA 0.420 53.488 53.050 0.029 0.000 0.855 290 N CB 0.445 38.974 38.487 0.071 0.000 0.974 290 N HN 0.230 nan 8.380 nan 0.000 0.482 291 L N 0.025 121.206 121.223 -0.069 0.000 2.385 291 L HA 0.298 4.637 4.340 -0.002 0.000 0.273 291 L C 0.354 177.186 176.870 -0.064 0.000 0.990 291 L CA -0.477 54.285 54.840 -0.131 0.000 0.821 291 L CB 2.504 44.409 42.059 -0.256 0.000 1.279 291 L HN -0.220 nan 8.230 nan 0.000 0.412 292 D N 2.350 122.723 120.400 -0.044 0.000 2.213 292 D HA 0.161 4.800 4.640 -0.002 0.000 0.205 292 D C -0.047 176.190 176.300 -0.106 0.000 0.961 292 D CA 1.173 55.148 54.000 -0.042 0.000 0.853 292 D CB 0.430 41.227 40.800 -0.005 0.000 0.967 292 D HN 0.237 nan 8.370 nan 0.000 0.496 293 I N 1.081 121.542 120.570 -0.181 0.000 2.619 293 I HA 0.317 4.486 4.170 -0.002 0.000 0.292 293 I C -0.733 175.296 176.117 -0.146 0.000 1.100 293 I CA -1.204 59.969 61.300 -0.211 0.000 1.043 293 I CB 2.480 40.236 38.000 -0.407 0.000 1.239 293 I HN -0.158 nan 8.210 nan 0.000 0.420 294 I N 2.002 122.532 120.570 -0.067 0.000 2.437 294 I HA 0.501 4.670 4.170 -0.002 0.000 0.298 294 I C -0.575 175.562 176.117 0.034 0.000 0.984 294 I CA -0.332 60.987 61.300 0.032 0.000 1.214 294 I CB 1.436 39.520 38.000 0.140 0.000 1.365 294 I HN 0.611 nan 8.210 nan 0.000 0.469 295 Q N 5.440 125.312 119.800 0.119 0.000 3.075 295 Q HA 0.386 4.725 4.340 -0.002 0.000 0.318 295 Q C -2.559 173.528 176.000 0.145 0.000 0.907 295 Q CA -1.771 54.098 55.803 0.111 0.000 0.882 295 Q CB 1.308 30.119 28.738 0.122 0.000 1.386 295 Q HN 0.531 nan 8.270 nan 0.000 0.408 296 P HA 0.047 nan 4.420 nan 0.000 0.277 296 P C -0.672 176.652 177.300 0.040 0.000 1.240 296 P CA -0.166 62.962 63.100 0.046 0.000 0.798 296 P CB 1.126 32.571 31.700 -0.425 0.000 0.979 297 D N 1.682 122.125 120.400 0.072 0.000 2.349 297 D HA 0.174 4.813 4.640 -0.002 0.000 0.232 297 D C -0.045 176.333 176.300 0.129 0.000 1.071 297 D CA -0.603 53.461 54.000 0.107 0.000 0.832 297 D CB 1.228 42.020 40.800 -0.013 0.000 1.086 297 D HN -0.039 nan 8.370 nan 0.000 0.504 301 L N 0.355 121.819 121.223 0.402 0.000 2.376 301 L HA 0.477 4.816 4.340 -0.002 0.000 0.219 301 L C 1.235 178.312 176.870 0.345 0.000 1.133 301 L CA 2.968 58.026 54.840 0.363 0.000 0.816 301 L CB -0.407 41.800 42.059 0.247 0.000 0.933 301 L HN 0.129 nan 8.230 nan 0.000 0.449 302 G N -2.268 106.699 108.800 0.277 0.000 2.672 302 G HA2 0.297 4.256 3.960 -0.002 0.000 0.197 302 G HA3 0.297 4.256 3.960 -0.002 0.000 0.197 302 G C 0.654 175.665 174.900 0.185 0.000 0.995 302 G CA -0.402 44.896 45.100 0.330 0.000 0.754 302 G HN 1.284 nan 8.290 nan 0.000 0.505 303 G N -0.977 107.859 108.800 0.059 0.000 2.483 303 G HA2 0.220 4.179 3.960 -0.002 0.000 0.521 303 G HA3 0.220 4.179 3.960 -0.002 0.000 0.521 303 G C 0.482 175.316 174.900 -0.110 0.000 1.278 303 G CA 0.030 45.132 45.100 0.003 0.000 0.965 303 G HN 1.411 nan 8.290 nan 0.000 0.504 304 L N 0.103 121.271 121.223 -0.091 0.000 2.131 304 L HA 0.181 4.520 4.340 -0.002 0.000 0.206 304 L C 2.987 179.735 176.870 -0.204 0.000 1.087 304 L CA 3.346 58.055 54.840 -0.219 0.000 0.767 304 L CB -0.926 40.922 42.059 -0.351 0.000 0.917 304 L HN 0.812 nan 8.230 nan 0.000 0.441 305 T N -0.684 113.862 114.554 -0.012 0.000 2.720 305 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 305 T C 1.732 176.260 174.700 -0.285 0.000 1.037 305 T CA 1.764 63.861 62.100 -0.005 0.000 1.144 305 T CB -0.193 68.736 68.868 0.102 0.000 0.864 305 T HN 0.351 nan 8.240 nan 0.000 0.444 306 E N 0.745 120.632 120.200 -0.522 0.000 2.107 306 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 306 E C 1.957 178.326 176.600 -0.384 0.000 0.982 306 E CA 0.407 56.432 56.400 -0.624 0.000 0.809 306 E CB -0.473 28.727 29.700 -0.835 0.000 0.756 306 E HN 0.308 nan 8.360 nan 0.000 0.459 307 L N 0.275 121.284 121.223 -0.356 0.000 2.083 307 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 307 L C 1.977 178.675 176.870 -0.287 0.000 1.083 307 L CA 1.567 56.155 54.840 -0.421 0.000 0.752 307 L CB -0.501 41.198 42.059 -0.599 0.000 0.899 307 L HN 0.261 nan 8.230 nan 0.000 0.433 308 L N -0.704 120.419 121.223 -0.166 0.000 2.127 308 L HA -0.251 4.088 4.340 -0.002 0.000 0.211 308 L C 2.541 179.376 176.870 -0.058 0.000 1.089 308 L CA 1.491 56.322 54.840 -0.016 0.000 0.757 308 L CB -0.489 41.551 42.059 -0.031 0.000 0.899 308 L HN 0.303 nan 8.230 nan 0.000 0.434 309 K N -0.865 119.452 120.400 -0.138 0.000 2.116 309 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 309 K C 2.044 178.561 176.600 -0.137 0.000 1.052 309 K CA 0.821 57.025 56.287 -0.139 0.000 0.952 309 K CB -0.117 32.269 32.500 -0.191 0.000 0.729 309 K HN 0.083 nan 8.250 nan 0.000 0.446 310 V N 1.794 121.592 119.914 -0.194 0.000 2.332 310 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 310 V C 2.376 178.389 176.094 -0.134 0.000 1.055 310 V CA 2.171 64.341 62.300 -0.217 0.000 1.038 310 V CB -0.640 30.908 31.823 -0.459 0.000 0.651 310 V HN 0.357 nan 8.190 nan 0.000 0.450 311 A N -0.418 122.359 122.820 -0.072 0.000 1.969 311 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 311 A C 2.352 179.934 177.584 -0.003 0.000 1.169 311 A CA 1.785 53.842 52.037 0.034 0.000 0.635 311 A CB -0.545 18.600 19.000 0.242 0.000 0.810 311 A HN 0.559 nan 8.150 nan 0.000 0.445 312 A N -0.353 122.454 122.820 -0.022 0.000 1.930 312 A HA 0.110 4.429 4.320 -0.002 0.000 0.215 312 A C 2.100 179.666 177.584 -0.031 0.000 1.176 312 A CA 1.377 53.394 52.037 -0.034 0.000 0.632 312 A CB -0.550 18.425 19.000 -0.040 0.000 0.819 312 A HN 0.768 nan 8.150 nan 0.000 0.445 313 L N -0.172 121.042 121.223 -0.017 0.000 2.017 313 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 313 L C 2.520 179.445 176.870 0.092 0.000 1.073 313 L CA 2.369 57.228 54.840 0.033 0.000 0.745 313 L CB -0.561 41.521 42.059 0.038 0.000 0.894 313 L HN 0.276 nan 8.230 nan 0.000 0.432 314 A N -0.304 122.552 122.820 0.061 0.000 1.969 314 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 314 A C 2.444 180.065 177.584 0.061 0.000 1.169 314 A CA 1.527 53.617 52.037 0.087 0.000 0.635 314 A CB -1.123 17.895 19.000 0.031 0.000 0.810 314 A HN 0.625 nan 8.150 nan 0.000 0.445 315 A N -0.105 122.714 122.820 -0.002 0.000 1.969 315 A HA 0.215 4.534 4.320 -0.002 0.000 0.218 315 A C 2.422 179.958 177.584 -0.080 0.000 1.169 315 A CA 1.709 53.722 52.037 -0.040 0.000 0.635 315 A CB -0.881 18.084 19.000 -0.058 0.000 0.810 315 A HN 1.053 nan 8.150 nan 0.000 0.445 316 A N -1.528 121.211 122.820 -0.135 0.000 1.986 316 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 316 A C 1.667 178.942 177.584 -0.516 0.000 1.171 316 A CA 1.582 53.421 52.037 -0.330 0.000 0.640 316 A CB -0.636 18.111 19.000 -0.423 0.000 0.811 316 A HN 0.626 nan 8.150 nan 0.000 0.451 317 Y N -0.403 119.888 120.300 -0.015 0.000 2.507 317 Y HA 0.176 4.725 4.550 -0.002 0.000 0.254 317 Y C 0.054 175.944 175.900 -0.017 0.000 1.171 317 Y CA -0.621 57.473 58.100 -0.010 0.000 1.238 317 Y CB 0.225 38.683 38.460 -0.003 0.000 1.148 317 Y HN 0.324 nan 8.280 nan 0.000 0.525 318 D N -0.042 120.389 120.400 0.052 0.000 2.751 318 D HA -0.154 4.485 4.640 -0.002 0.000 0.233 318 D C -0.592 175.723 176.300 0.026 0.000 1.149 318 D CA 0.530 54.542 54.000 0.019 0.000 0.682 318 D CB -1.327 39.477 40.800 0.006 0.000 1.068 318 D HN 0.050 nan 8.370 nan 0.000 0.429 319 V N 0.785 120.727 119.914 0.047 0.000 2.408 319 V HA 0.190 4.309 4.120 -0.002 0.000 0.267 319 V C -1.677 174.398 176.094 -0.031 0.000 1.047 319 V CA -1.224 61.085 62.300 0.015 0.000 0.937 319 V CB 1.027 32.873 31.823 0.038 0.000 0.999 319 V HN -0.086 nan 8.190 nan 0.000 0.472 320 P HA 0.049 nan 4.420 nan 0.000 0.264 320 P C -0.554 176.679 177.300 -0.112 0.000 1.183 320 P CA 0.211 63.234 63.100 -0.128 0.000 0.763 320 P CB 0.448 32.038 31.700 -0.184 0.000 0.807 321 V N 5.118 124.975 119.914 -0.096 0.000 2.347 321 V HA 0.244 4.363 4.120 -0.002 0.000 0.280 321 V C 0.127 176.204 176.094 -0.029 0.000 1.021 321 V CA -0.361 61.918 62.300 -0.034 0.000 0.847 321 V CB 1.805 33.665 31.823 0.062 0.000 0.990 321 V HN 0.203 nan 8.190 nan 0.000 0.444 322 V N 8.149 128.052 119.914 -0.018 0.000 2.340 322 V HA 0.346 4.465 4.120 -0.002 0.000 0.277 322 V C -2.153 174.029 176.094 0.147 0.000 1.017 322 V CA -1.507 60.821 62.300 0.047 0.000 0.820 322 V CB 1.856 33.703 31.823 0.041 0.000 1.028 322 V HN 0.705 nan 8.190 nan 0.000 0.436 323 P HA 0.082 nan 4.420 nan 0.000 0.274 323 P C -0.107 177.306 177.300 0.189 0.000 1.237 323 P CA -0.166 63.016 63.100 0.136 0.000 0.793 323 P CB 0.633 32.395 31.700 0.103 0.000 0.977 324 H N 1.404 120.523 119.070 0.081 0.000 2.972 324 H HA 0.078 4.633 4.556 -0.002 0.000 0.343 324 H C -0.007 175.363 175.328 0.071 0.000 1.054 324 H CA -0.194 55.899 56.048 0.074 0.000 1.412 324 H CB 0.628 30.399 29.762 0.016 0.000 1.385 324 H HN 0.476 nan 8.280 nan 0.000 0.600 325 A N 4.251 126.747 122.820 -0.539 0.000 2.524 325 A HA 0.040 4.359 4.320 -0.002 0.000 0.271 325 A C 0.571 177.971 177.584 -0.308 0.000 1.097 325 A CA 0.583 52.399 52.037 -0.369 0.000 0.791 325 A CB -0.180 18.557 19.000 -0.439 0.000 1.028 325 A HN 0.701 nan 8.150 nan 0.000 0.518 326 S N 1.822 117.452 115.700 -0.117 0.000 2.846 326 S HA 0.472 4.941 4.470 -0.002 0.000 0.249 326 S C 1.107 175.593 174.600 -0.189 0.000 1.028 326 S CA 0.303 58.499 58.200 -0.007 0.000 1.043 326 S CB -0.142 63.156 63.200 0.164 0.000 0.990 326 S HN 2.075 nan 8.310 nan 0.000 0.564 327 G N 2.917 111.453 108.800 -0.441 0.000 2.564 327 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.273 327 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.273 327 G C -2.219 171.888 174.900 -1.320 0.000 1.242 327 G CA -0.034 44.637 45.100 -0.715 0.000 0.951 327 G HN 0.274 nan 8.290 nan 0.000 0.564 328 P HA -0.064 nan 4.420 nan 0.000 0.220 328 P C 1.358 178.573 177.300 -0.143 0.000 1.144 328 P CA 1.869 64.754 63.100 -0.358 0.000 0.800 328 P CB -0.160 31.492 31.700 -0.079 0.000 0.772 329 Y N 0.022 120.125 120.300 -0.328 0.000 2.200 329 Y HA -0.134 4.415 4.550 -0.002 0.000 0.290 329 Y C 2.615 178.458 175.900 -0.095 0.000 1.137 329 Y CA 1.223 59.038 58.100 -0.474 0.000 1.163 329 Y CB -1.780 36.393 38.460 -0.478 0.000 0.988 329 Y HN 0.092 nan 8.280 nan 0.000 0.518 330 S N -1.098 114.629 115.700 0.045 0.000 2.414 330 S HA -0.142 4.327 4.470 -0.002 0.000 0.227 330 S C 1.715 176.525 174.600 0.349 0.000 1.022 330 S CA 0.786 59.090 58.200 0.174 0.000 0.958 330 S CB -0.969 62.312 63.200 0.136 0.000 0.797 330 S HN 0.328 nan 8.310 nan 0.000 0.493 331 Y N 1.932 122.409 120.300 0.296 0.000 2.181 331 Y HA -0.003 4.547 4.550 -0.001 0.000 0.288 331 Y C 2.640 178.632 175.900 0.154 0.000 1.146 331 Y CA 0.897 59.123 58.100 0.211 0.000 1.164 331 Y CB -1.607 36.970 38.460 0.195 0.000 0.982 331 Y HN 0.378 nan 8.280 nan 0.000 0.515 332 H N -1.728 117.571 119.070 0.381 0.000 2.387 332 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 332 H C 1.961 177.435 175.328 0.242 0.000 1.090 332 H CA 1.606 57.847 56.048 0.321 0.000 1.332 332 H CB -0.697 29.313 29.762 0.413 0.000 1.386 332 H HN 0.298 nan 8.280 nan 0.000 0.516 333 F N 1.312 121.404 119.950 0.236 0.000 2.113 333 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 333 F C 2.405 178.227 175.800 0.037 0.000 1.103 333 F CA 1.428 59.478 58.000 0.083 0.000 1.248 333 F CB -0.180 38.845 39.000 0.041 0.000 0.999 333 F HN 0.022 nan 8.300 nan 0.000 0.475 334 Q N 0.423 120.211 119.800 -0.021 0.000 2.119 334 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 334 Q C 2.022 177.890 176.000 -0.219 0.000 0.972 334 Q CA 1.678 57.375 55.803 -0.177 0.000 0.847 334 Q CB -0.624 28.128 28.738 0.023 0.000 0.903 334 Q HN 0.537 nan 8.270 nan 0.000 0.433 335 I N -0.038 120.441 120.570 -0.151 0.000 2.700 335 I HA -0.187 3.982 4.170 -0.002 0.000 0.261 335 I C 1.660 177.681 176.117 -0.161 0.000 1.219 335 I CA 1.416 62.602 61.300 -0.189 0.000 1.463 335 I CB -0.159 37.653 38.000 -0.314 0.000 1.092 335 I HN 0.309 nan 8.210 nan 0.000 0.452 336 S N -1.593 114.003 115.700 -0.173 0.000 2.511 336 S HA 0.204 4.673 4.470 -0.002 0.000 0.214 336 S C 0.756 175.240 174.600 -0.193 0.000 0.997 336 S CA -0.464 57.666 58.200 -0.117 0.000 0.908 336 S CB 0.054 63.227 63.200 -0.045 0.000 0.803 336 S HN 0.264 nan 8.310 nan 0.000 0.504 337 Q N 1.431 121.040 119.800 -0.320 0.000 2.266 337 Q HA 0.413 4.752 4.340 -0.002 0.000 0.261 337 Q C -2.106 173.758 176.000 -0.228 0.000 0.985 337 Q CA -2.459 53.154 55.803 -0.316 0.000 0.873 337 Q CB 1.512 29.939 28.738 -0.518 0.000 1.306 337 Q HN 0.082 nan 8.270 nan 0.000 0.447 338 P HA -0.156 nan 4.420 nan 0.000 0.216 338 P C 0.437 177.651 177.300 -0.143 0.000 1.150 338 P CA 1.502 64.522 63.100 -0.133 0.000 0.837 338 P CB 0.298 31.936 31.700 -0.103 0.000 0.786 339 N N -0.527 118.078 118.700 -0.159 0.000 2.321 339 N HA 0.024 4.763 4.740 -0.002 0.000 0.242 339 N C -0.488 174.913 175.510 -0.181 0.000 1.141 339 N CA -0.010 52.954 53.050 -0.143 0.000 0.864 339 N CB -0.595 37.832 38.487 -0.100 0.000 1.100 339 N HN 0.056 nan 8.380 nan 0.000 0.510 340 T N -2.062 112.354 114.554 -0.230 0.000 3.317 340 T HA 0.346 4.695 4.350 -0.002 0.000 0.361 340 T C -2.171 172.359 174.700 -0.282 0.000 1.499 340 T CA -1.299 60.646 62.100 -0.258 0.000 1.529 340 T CB 2.113 70.778 68.868 -0.339 0.000 0.997 340 T HN -0.161 nan 8.240 nan 0.000 0.624 341 P HA 0.118 nan 4.420 nan 0.000 0.218 341 P C 0.042 177.218 177.300 -0.208 0.000 1.152 341 P CA 0.704 63.580 63.100 -0.374 0.000 0.826 341 P CB -0.080 31.303 31.700 -0.528 0.000 0.790 342 F N -1.881 118.103 119.950 0.056 0.000 2.877 342 F HA 0.645 5.171 4.527 -0.002 0.000 0.319 342 F C -0.835 175.043 175.800 0.130 0.000 1.174 342 F CA -1.328 56.744 58.000 0.119 0.000 0.903 342 F CB 0.386 39.631 39.000 0.407 0.000 1.357 342 F HN -0.122 nan 8.300 nan 0.000 0.472 343 Q N -0.628 119.373 119.800 0.335 0.000 2.693 343 Q HA 0.450 4.789 4.340 -0.002 0.000 0.306 343 Q C -1.783 174.252 176.000 0.058 0.000 0.969 343 Q CA -1.165 54.784 55.803 0.243 0.000 0.757 343 Q CB 2.515 31.314 28.738 0.100 0.000 1.494 343 Q HN 0.785 nan 8.270 nan 0.000 0.459 344 E N 0.401 120.555 120.200 -0.077 0.000 2.313 344 E HA 0.213 4.562 4.350 -0.002 0.000 0.276 344 E C -1.722 174.934 176.600 0.093 0.000 1.031 344 E CA -0.456 55.654 56.400 -0.484 0.000 0.857 344 E CB 0.718 30.231 29.700 -0.311 0.000 1.040 344 E HN 0.531 nan 8.360 nan 0.000 0.408 345 Y N 4.185 124.428 120.300 -0.094 0.000 2.429 345 Y HA 0.265 4.814 4.550 -0.002 0.000 0.342 345 Y C -0.796 174.981 175.900 -0.206 0.000 1.004 345 Y CA -1.095 56.960 58.100 -0.076 0.000 1.075 345 Y CB 1.085 39.484 38.460 -0.101 0.000 1.214 345 Y HN 0.434 nan 8.280 nan 0.000 0.455 346 L N 5.149 126.048 121.223 -0.540 0.000 2.313 346 L HA 0.363 4.702 4.340 -0.002 0.000 0.282 346 L C 0.056 176.858 176.870 -0.114 0.000 1.092 346 L CA -0.228 54.456 54.840 -0.261 0.000 0.831 346 L CB 0.460 42.374 42.059 -0.241 0.000 1.159 346 L HN 0.875 nan 8.230 nan 0.000 0.442 347 A N 4.535 127.371 122.820 0.028 0.000 2.655 347 A HA 0.131 4.450 4.320 -0.002 0.000 0.297 347 A C 0.870 178.645 177.584 0.318 0.000 1.461 347 A CA -0.389 51.710 52.037 0.104 0.000 1.146 347 A CB -0.839 18.133 19.000 -0.046 0.000 1.108 347 A HN 0.774 nan 8.150 nan 0.000 0.550 348 N N 1.232 120.061 118.700 0.215 0.000 2.251 348 N HA 0.000 4.739 4.740 -0.002 0.000 0.217 348 N C 0.121 175.686 175.510 0.091 0.000 1.124 348 N CA 0.325 53.503 53.050 0.214 0.000 0.843 348 N CB -0.235 38.291 38.487 0.065 0.000 1.024 348 N HN 0.440 nan 8.380 nan 0.000 0.501 349 S N -0.107 115.659 115.700 0.111 0.000 2.564 349 S HA 0.295 4.764 4.470 -0.002 0.000 0.278 349 S C -1.550 173.066 174.600 0.026 0.000 1.333 349 S CA -0.856 57.349 58.200 0.008 0.000 1.048 349 S CB 1.507 64.729 63.200 0.036 0.000 0.900 349 S HN -0.132 nan 8.310 nan 0.000 0.505 350 P HA -0.183 nan 4.420 nan 0.000 0.216 350 P C 0.621 178.081 177.300 0.267 0.000 1.154 350 P CA 1.829 64.909 63.100 -0.033 0.000 0.865 350 P CB -0.176 31.491 31.700 -0.055 0.000 0.789 351 D N -2.721 117.763 120.400 0.140 0.000 2.323 351 D HA 0.125 4.764 4.640 -0.002 0.000 0.209 351 D C 1.307 177.613 176.300 0.009 0.000 0.973 351 D CA 0.833 54.890 54.000 0.095 0.000 0.874 351 D CB -0.977 39.846 40.800 0.038 0.000 0.930 351 D HN 0.196 nan 8.370 nan 0.000 0.521 352 G N 0.319 109.129 108.800 0.016 0.000 2.149 352 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.235 352 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.235 352 G C 0.738 175.563 174.900 -0.126 0.000 1.018 352 G CA 0.394 45.389 45.100 -0.175 0.000 0.728 352 G HN 0.428 nan 8.290 nan 0.000 0.508 353 K N -0.469 119.905 120.400 -0.044 0.000 2.412 353 K HA 0.288 4.607 4.320 -0.002 0.000 0.202 353 K C 1.025 177.623 176.600 -0.003 0.000 1.102 353 K CA 0.811 57.077 56.287 -0.036 0.000 1.027 353 K CB 0.798 33.281 32.500 -0.029 0.000 0.931 353 K HN 0.619 nan 8.250 nan 0.000 0.557 354 S N -0.002 115.709 115.700 0.018 0.000 2.667 354 S HA 0.550 5.019 4.470 -0.002 0.000 0.292 354 S C -0.339 174.307 174.600 0.076 0.000 1.126 354 S CA -0.985 57.239 58.200 0.040 0.000 0.881 354 S CB 1.818 65.033 63.200 0.025 0.000 1.132 354 S HN -0.042 nan 8.310 nan 0.000 0.492 355 V N 0.064 120.036 119.914 0.098 0.000 2.427 355 V HA 0.756 4.875 4.120 -0.002 0.000 0.286 355 V C -0.633 175.542 176.094 0.135 0.000 1.034 355 V CA -0.669 61.731 62.300 0.165 0.000 0.893 355 V CB 0.357 32.292 31.823 0.187 0.000 0.982 355 V HN 0.876 nan 8.190 nan 0.000 0.452 356 L N 4.068 125.396 121.223 0.175 0.000 2.301 356 L HA 0.645 4.984 4.340 -0.002 0.000 0.264 356 L C -2.497 174.468 176.870 0.159 0.000 1.016 356 L CA -2.258 52.653 54.840 0.119 0.000 0.821 356 L CB 2.807 44.905 42.059 0.065 0.000 1.346 356 L HN 0.400 nan 8.230 nan 0.000 0.429 357 P HA -0.055 nan 4.420 nan 0.000 0.264 357 P C 0.869 178.189 177.300 0.034 0.000 1.193 357 P CA -0.154 63.026 63.100 0.134 0.000 0.763 357 P CB 0.584 32.373 31.700 0.149 0.000 0.810 358 V N 0.542 120.393 119.914 -0.105 0.000 2.594 358 V HA -0.188 3.931 4.120 -0.002 0.000 0.253 358 V C 0.929 176.785 176.094 -0.396 0.000 1.069 358 V CA 1.738 63.807 62.300 -0.385 0.000 1.082 358 V CB -1.408 30.005 31.823 -0.684 0.000 0.680 358 V HN 0.291 nan 8.190 nan 0.000 0.469 359 F N 1.786 121.794 119.950 0.097 0.000 2.647 359 F HA 0.716 5.242 4.527 -0.001 0.000 0.300 359 F C 1.684 177.499 175.800 0.025 0.000 1.106 359 F CA -0.089 57.960 58.000 0.081 0.000 1.313 359 F CB -0.121 39.013 39.000 0.225 0.000 1.007 359 F HN 0.488 nan 8.300 nan 0.000 0.536 360 G N 1.916 110.808 108.800 0.153 0.000 2.550 360 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.277 360 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.277 360 G C 0.301 175.251 174.900 0.083 0.000 1.190 360 G CA 0.398 45.553 45.100 0.092 0.000 0.971 360 G HN 0.479 nan 8.290 nan 0.000 0.559 361 D N 0.102 120.520 120.400 0.030 0.000 2.395 361 D HA 0.402 5.041 4.640 -0.002 0.000 0.226 361 D C 1.884 178.146 176.300 -0.063 0.000 1.146 361 D CA 0.378 54.384 54.000 0.010 0.000 0.830 361 D CB 0.562 41.365 40.800 0.005 0.000 0.958 361 D HN 0.484 nan 8.370 nan 0.000 0.501 362 L N -0.512 120.619 121.223 -0.155 0.000 2.093 362 L HA 0.210 4.549 4.340 -0.002 0.000 0.208 362 L C -0.385 176.158 176.870 -0.546 0.000 1.085 362 L CA 1.364 55.941 54.840 -0.440 0.000 0.755 362 L CB -0.185 41.459 42.059 -0.691 0.000 0.904 362 L HN -0.008 nan 8.230 nan 0.000 0.435 363 F N -1.675 118.317 119.950 0.069 0.000 2.575 363 F HA 0.348 4.874 4.527 -0.002 0.000 0.330 363 F C 1.142 176.991 175.800 0.081 0.000 1.056 363 F CA -0.574 57.476 58.000 0.083 0.000 0.964 363 F CB 0.902 39.985 39.000 0.138 0.000 1.258 363 F HN -0.159 nan 8.300 nan 0.000 0.484 364 I N -1.779 118.967 120.570 0.293 0.000 3.081 364 I HA 0.151 4.320 4.170 -0.002 0.000 0.274 364 I C 0.513 176.727 176.117 0.162 0.000 1.178 364 I CA 0.513 61.920 61.300 0.178 0.000 1.460 364 I CB -0.153 37.924 38.000 0.128 0.000 1.137 364 I HN 0.434 nan 8.210 nan 0.000 0.443 365 D N 0.745 121.252 120.400 0.179 0.000 2.788 365 D HA 0.142 4.781 4.640 -0.002 0.000 0.289 365 D C -0.064 176.311 176.300 0.125 0.000 1.340 365 D CA -0.361 53.716 54.000 0.128 0.000 0.831 365 D CB -0.426 40.440 40.800 0.110 0.000 1.103 365 D HN 0.388 nan 8.370 nan 0.000 0.476 366 E N 2.041 122.337 120.200 0.159 0.000 2.324 366 E HA 0.154 4.503 4.350 -0.002 0.000 0.271 366 E C -2.083 174.597 176.600 0.133 0.000 1.028 366 E CA -1.552 54.949 56.400 0.168 0.000 0.890 366 E CB 0.871 30.712 29.700 0.233 0.000 1.004 366 E HN 0.129 nan 8.360 nan 0.000 0.431 367 P HA 0.230 nan 4.420 nan 0.000 0.282 367 P C -0.833 176.481 177.300 0.024 0.000 1.262 367 P CA 0.070 63.214 63.100 0.073 0.000 0.773 367 P CB 0.534 32.289 31.700 0.091 0.000 0.879 368 I N 5.871 126.371 120.570 -0.116 0.000 2.465 368 I HA 0.303 4.471 4.170 -0.002 0.000 0.291 368 I C -2.113 173.717 176.117 -0.478 0.000 1.014 368 I CA -2.424 58.718 61.300 -0.263 0.000 1.093 368 I CB 2.583 40.501 38.000 -0.136 0.000 1.267 368 I HN 0.184 nan 8.210 nan 0.000 0.431 369 P HA 0.154 nan 4.420 nan 0.000 0.247 369 P C 0.453 177.341 177.300 -0.687 0.000 1.756 369 P CA -0.203 62.403 63.100 -0.824 0.000 1.117 369 P CB 0.382 31.356 31.700 -1.209 0.000 1.869 370 T N 1.348 115.604 114.554 -0.497 0.000 2.833 370 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 370 T C 1.061 175.528 174.700 -0.389 0.000 1.054 370 T CA 1.490 63.379 62.100 -0.352 0.000 1.135 370 T CB -0.080 68.640 68.868 -0.247 0.000 0.869 370 T HN 0.402 nan 8.240 nan 0.000 0.466 371 K N 0.292 120.398 120.400 -0.490 0.000 2.440 371 K HA 0.453 4.772 4.320 -0.002 0.000 0.206 371 K C 1.163 177.510 176.600 -0.422 0.000 1.025 371 K CA 0.182 56.237 56.287 -0.387 0.000 1.135 371 K CB 0.718 33.072 32.500 -0.243 0.000 0.856 371 K HN 0.244 nan 8.250 nan 0.000 0.502 372 G N 1.270 109.563 108.800 -0.844 0.000 2.157 372 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.248 372 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.248 372 G C -0.268 174.546 174.900 -0.143 0.000 0.979 372 G CA 0.689 45.183 45.100 -1.010 0.000 0.650 372 G HN 0.483 nan 8.290 nan 0.000 0.529 373 Y N -2.094 118.077 120.300 -0.215 0.000 2.625 373 Y HA 0.822 5.371 4.550 -0.002 0.000 0.338 373 Y C -0.668 175.210 175.900 -0.038 0.000 1.123 373 Y CA -1.938 56.200 58.100 0.063 0.000 1.046 373 Y CB 1.061 39.541 38.460 0.034 0.000 1.299 373 Y HN 0.178 nan 8.280 nan 0.000 0.464 374 L N 1.583 122.912 121.223 0.177 0.000 2.327 374 L HA 0.800 5.139 4.340 -0.002 0.000 0.258 374 L C -0.324 176.620 176.870 0.124 0.000 1.024 374 L CA -1.028 53.803 54.840 -0.015 0.000 0.825 374 L CB 2.866 44.866 42.059 -0.099 0.000 1.386 374 L HN 0.989 nan 8.230 nan 0.000 0.417 375 T N -4.681 109.893 114.554 0.034 0.000 2.940 375 T HA 0.244 4.593 4.350 -0.002 0.000 0.288 375 T C 1.020 175.670 174.700 -0.082 0.000 1.045 375 T CA 0.077 62.187 62.100 0.017 0.000 1.018 375 T CB 1.567 70.465 68.868 0.050 0.000 1.151 375 T HN 0.786 nan 8.240 nan 0.000 0.529 376 T N -0.861 113.621 114.554 -0.119 0.000 2.759 376 T HA -0.140 4.209 4.350 -0.002 0.000 0.269 376 T C 2.303 176.949 174.700 -0.089 0.000 1.042 376 T CA 1.282 63.254 62.100 -0.214 0.000 1.140 376 T CB -1.095 67.678 68.868 -0.159 0.000 0.864 376 T HN 0.887 nan 8.240 nan 0.000 0.455 377 A N 2.372 125.182 122.820 -0.017 0.000 1.940 377 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 377 A C 2.210 179.808 177.584 0.023 0.000 1.176 377 A CA 1.757 53.809 52.037 0.025 0.000 0.631 377 A CB -0.861 18.152 19.000 0.022 0.000 0.814 377 A HN 0.537 nan 8.150 nan 0.000 0.446 378 D N -0.104 120.290 120.400 -0.011 0.000 2.265 378 D HA -0.109 4.530 4.640 -0.002 0.000 0.208 378 D C 1.538 177.858 176.300 0.033 0.000 0.977 378 D CA 1.067 55.063 54.000 -0.006 0.000 0.871 378 D CB -0.117 40.652 40.800 -0.052 0.000 0.925 378 D HN 0.517 nan 8.370 nan 0.000 0.485 379 L N 0.247 121.476 121.223 0.010 0.000 2.607 379 L HA 0.080 4.419 4.340 -0.002 0.000 0.228 379 L C 0.549 177.562 176.870 0.239 0.000 1.123 379 L CA 0.012 54.885 54.840 0.056 0.000 0.890 379 L CB 0.268 42.156 42.059 -0.284 0.000 1.103 379 L HN -0.315 nan 8.230 nan 0.000 0.468 380 D N 2.410 122.928 120.400 0.197 0.000 2.982 380 D HA 0.097 4.736 4.640 -0.002 0.000 0.238 380 D C 0.223 176.609 176.300 0.143 0.000 1.168 380 D CA 0.566 54.687 54.000 0.201 0.000 0.947 380 D CB 0.080 40.969 40.800 0.148 0.000 1.147 380 D HN 0.272 nan 8.370 nan 0.000 0.450 381 K N 0.558 121.059 120.400 0.168 0.000 2.328 381 K HA 0.461 4.780 4.320 -0.002 0.000 0.246 381 K C -2.683 173.978 176.600 0.102 0.000 0.955 381 K CA -1.995 54.364 56.287 0.119 0.000 0.817 381 K CB 2.090 34.660 32.500 0.116 0.000 1.208 381 K HN -0.164 nan 8.250 nan 0.000 0.432 382 P HA 0.023 nan 4.420 nan 0.000 0.271 382 P C 0.456 177.735 177.300 -0.034 0.000 1.216 382 P CA 0.591 63.697 63.100 0.010 0.000 0.776 382 P CB 0.659 32.363 31.700 0.006 0.000 0.881 383 G N 2.197 110.938 108.800 -0.098 0.000 2.550 383 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.277 383 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.277 383 G C 0.353 175.017 174.900 -0.394 0.000 1.190 383 G CA 0.015 44.975 45.100 -0.233 0.000 0.971 383 G HN 0.396 nan 8.290 nan 0.000 0.559 384 F N 2.983 122.815 119.950 -0.198 0.000 2.797 384 F HA 0.411 4.937 4.527 -0.002 0.000 0.302 384 F C 2.229 177.965 175.800 -0.107 0.000 1.130 384 F CA 1.346 59.175 58.000 -0.286 0.000 1.387 384 F CB 0.297 39.203 39.000 -0.156 0.000 1.107 384 F HN 1.656 nan 8.300 nan 0.000 0.577 385 G N 0.848 109.681 108.800 0.055 0.000 2.143 385 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.248 385 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.248 385 G C 0.031 174.947 174.900 0.027 0.000 0.991 385 G CA -0.112 45.037 45.100 0.083 0.000 0.689 385 G HN 0.285 nan 8.290 nan 0.000 0.522 386 L N 0.877 122.051 121.223 -0.081 0.000 2.309 386 L HA 0.654 4.993 4.340 -0.002 0.000 0.282 386 L C 0.145 177.088 176.870 0.121 0.000 1.036 386 L CA -0.638 54.103 54.840 -0.166 0.000 0.806 386 L CB 2.027 43.669 42.059 -0.695 0.000 1.220 386 L HN 0.090 nan 8.230 nan 0.000 0.429 387 T N 3.859 118.567 114.554 0.256 0.000 2.812 387 T HA 0.425 4.774 4.350 -0.002 0.000 0.282 387 T C 0.063 175.050 174.700 0.477 0.000 0.990 387 T CA -0.504 61.832 62.100 0.393 0.000 0.960 387 T CB 1.313 70.319 68.868 0.230 0.000 0.948 387 T HN 0.384 nan 8.240 nan 0.000 0.438 388 I N 1.367 122.163 120.570 0.377 0.000 2.668 388 I HA 0.185 4.354 4.170 -0.002 0.000 0.285 388 I C 0.439 176.596 176.117 0.067 0.000 1.168 388 I CA -0.339 61.045 61.300 0.140 0.000 1.424 388 I CB -0.124 37.741 38.000 -0.225 0.000 1.377 388 I HN 0.474 nan 8.210 nan 0.000 0.560 389 N N 9.699 128.417 118.700 0.030 0.000 2.417 389 N HA 0.077 4.816 4.740 -0.002 0.000 0.272 389 N C -1.471 174.013 175.510 -0.043 0.000 1.304 389 N CA -1.704 51.349 53.050 0.005 0.000 0.906 389 N CB 0.598 39.078 38.487 -0.012 0.000 1.135 389 N HN 0.462 nan 8.380 nan 0.000 0.483 390 P HA -0.032 nan 4.420 nan 0.000 0.233 390 P C 0.665 177.939 177.300 -0.043 0.000 1.167 390 P CA 0.461 63.537 63.100 -0.040 0.000 0.770 390 P CB 0.162 31.852 31.700 -0.016 0.000 0.837 391 A N 1.404 124.204 122.820 -0.033 0.000 1.865 391 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 391 A C 2.275 179.826 177.584 -0.055 0.000 1.191 391 A CA 2.021 54.037 52.037 -0.035 0.000 0.623 391 A CB -1.465 17.522 19.000 -0.022 0.000 0.826 391 A HN 0.248 nan 8.150 nan 0.000 0.444 392 A N -1.271 121.503 122.820 -0.077 0.000 2.302 392 A HA 0.193 4.512 4.320 -0.002 0.000 0.219 392 A C 1.826 179.326 177.584 -0.140 0.000 1.243 392 A CA 0.045 52.021 52.037 -0.102 0.000 0.856 392 A CB -0.422 18.504 19.000 -0.123 0.000 0.893 392 A HN 0.461 nan 8.150 nan 0.000 0.491 393 R N -0.497 119.920 120.500 -0.138 0.000 2.148 393 R HA -0.102 4.237 4.340 -0.002 0.000 0.227 393 R C 2.169 178.385 176.300 -0.139 0.000 1.103 393 R CA 1.182 57.177 56.100 -0.175 0.000 0.983 393 R CB -0.184 30.026 30.300 -0.150 0.000 0.874 393 R HN 0.533 nan 8.270 nan 0.000 0.451 394 A N 0.941 123.709 122.820 -0.087 0.000 2.014 394 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 394 A C 1.820 179.378 177.584 -0.043 0.000 1.163 394 A CA 0.912 52.917 52.037 -0.053 0.000 0.652 394 A CB -0.082 18.897 19.000 -0.036 0.000 0.808 394 A HN 0.141 nan 8.150 nan 0.000 0.449 395 K N -0.410 119.955 120.400 -0.058 0.000 2.288 395 K HA 0.079 4.398 4.320 -0.002 0.000 0.201 395 K C -0.253 176.332 176.600 -0.026 0.000 1.048 395 K CA 0.244 56.508 56.287 -0.040 0.000 0.956 395 K CB -0.237 32.232 32.500 -0.051 0.000 0.746 395 K HN 0.437 nan 8.250 nan 0.000 0.461 396 L N 2.768 123.949 121.223 -0.071 0.000 2.454 396 L HA 0.164 4.503 4.340 -0.002 0.000 0.284 396 L C -0.100 176.849 176.870 0.131 0.000 1.139 396 L CA -0.230 54.582 54.840 -0.047 0.000 0.911 396 L CB -0.151 41.689 42.059 -0.365 0.000 1.262 396 L HN 0.007 nan 8.230 nan 0.000 0.453 397 I N 5.542 126.237 120.570 0.209 0.000 2.379 397 I HA 0.181 4.350 4.170 -0.002 0.000 0.290 397 I C -1.897 174.452 176.117 0.386 0.000 1.063 397 I CA -1.805 59.636 61.300 0.236 0.000 1.351 397 I CB 0.553 38.638 38.000 0.142 0.000 1.410 397 I HN 0.283 nan 8.210 nan 0.000 0.505 398 P HA 0.004 nan 4.420 nan 0.000 0.269 398 P C 0.468 177.894 177.300 0.211 0.000 1.209 398 P CA -0.126 63.115 63.100 0.235 0.000 0.776 398 P CB 0.586 32.403 31.700 0.196 0.000 0.876 399 S N -0.169 115.572 115.700 0.070 0.000 2.607 399 S HA -0.066 4.403 4.470 -0.002 0.000 0.224 399 S C 1.051 175.616 174.600 -0.059 0.000 0.969 399 S CA 0.381 58.603 58.200 0.038 0.000 0.927 399 S CB -0.796 62.467 63.200 0.106 0.000 0.772 399 S HN 0.302 nan 8.310 nan 0.000 0.533 400 D N 2.374 122.829 120.400 0.093 0.000 2.133 400 D HA -0.185 4.454 4.640 -0.002 0.000 0.195 400 D C 1.682 178.033 176.300 0.086 0.000 0.997 400 D CA 1.720 55.805 54.000 0.141 0.000 0.840 400 D CB -0.650 40.220 40.800 0.117 0.000 0.947 400 D HN 0.848 nan 8.370 nan 0.000 0.452 401 Y N 0.225 120.514 120.300 -0.019 0.000 2.333 401 Y HA -0.036 4.512 4.550 -0.003 0.000 0.290 401 Y C 1.991 177.827 175.900 -0.106 0.000 1.144 401 Y CA 0.649 58.728 58.100 -0.036 0.000 1.228 401 Y CB -0.791 37.655 38.460 -0.023 0.000 0.985 401 Y HN -0.076 nan 8.280 nan 0.000 0.542 402 L N -0.904 119.741 121.223 -0.964 0.000 2.291 402 L HA -0.057 4.282 4.340 -0.002 0.000 0.214 402 L C 0.944 177.440 176.870 -0.623 0.000 1.120 402 L CA 0.810 55.083 54.840 -0.945 0.000 0.799 402 L CB -0.353 41.008 42.059 -1.162 0.000 0.925 402 L HN 0.238 nan 8.230 nan 0.000 0.446 403 F N -1.269 118.638 119.950 -0.070 0.000 2.695 403 F HA 0.164 4.689 4.527 -0.003 0.000 0.303 403 F C 1.011 176.804 175.800 -0.012 0.000 1.091 403 F CA -0.486 57.494 58.000 -0.032 0.000 1.300 403 F CB -0.200 38.724 39.000 -0.127 0.000 1.071 403 F HN -0.265 nan 8.300 nan 0.000 0.578 404 K N 1.886 122.344 120.400 0.097 0.000 2.121 404 K HA 0.193 4.512 4.320 -0.002 0.000 0.235 404 K C -0.350 176.291 176.600 0.069 0.000 1.200 404 K CA -0.126 56.213 56.287 0.086 0.000 1.115 404 K CB 0.179 32.733 32.500 0.090 0.000 1.474 404 K HN 0.043 nan 8.250 nan 0.000 0.295 405 V N 4.466 124.425 119.914 0.074 0.000 2.383 405 V HA 0.412 4.531 4.120 -0.002 0.000 0.275 405 V C -1.905 174.214 176.094 0.043 0.000 1.036 405 V CA -1.959 60.377 62.300 0.060 0.000 0.889 405 V CB 0.587 32.457 31.823 0.078 0.000 0.985 405 V HN 0.584 nan 8.190 nan 0.000 0.459 406 P HA 0.353 nan 4.420 nan 0.000 0.272 406 P C -0.716 176.595 177.300 0.018 0.000 1.240 406 P CA -0.195 62.919 63.100 0.023 0.000 0.791 406 P CB 0.929 32.640 31.700 0.019 0.000 0.978 407 E N 0.000 120.208 120.200 0.014 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 407 E CA 0.000 56.406 56.400 0.009 0.000 0.976 407 E CB 0.000 29.705 29.700 0.008 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440