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 3mhp_1_A DATA FIRST_RESID 14 DATA SEQUENCE SKKQDENIVV NKFKPKEPYV GRCLLNTKIT GDDAPGETWH MVFSTEGEVP DATA SEQUENCE YREGQSIGIV PDGIDKNGKP HKLRLYSIAS SAIGDFGDSK TVSLCVKRLV DATA SEQUENCE YTNDAGEVVK GVCSNFLCDL KPGSEVKITG PVGKEMLMPK DPNATVIMLG DATA SEQUENCE TGTGIAPFRS FLWKMFFEKH EDYQFNGLAW LFLGVPTSSS LLYKEEFEKM DATA SEQUENCE KEKAPENFRL DFAVSREQVN DKGEKMYIQT RMAQYAEELW ELLKKDNTFV DATA SEQUENCE YMCGLKGMEK GIDDIMVSLA AKDGIDWIEY KRTLKKAEQW NVEVYL 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.623 174.600 0.038 0.000 1.055 14 S CA 0.000 58.218 58.200 0.030 0.000 1.107 14 S CB 0.000 63.209 63.200 0.015 0.000 0.593 15 K N -0.102 120.336 120.400 0.063 0.000 2.314 15 K HA 0.201 4.529 4.320 0.014 0.000 0.198 15 K C -0.094 176.482 176.600 -0.040 0.000 1.045 15 K CA 0.618 56.953 56.287 0.080 0.000 0.988 15 K CB -0.036 32.605 32.500 0.235 0.000 0.783 15 K HN 0.314 nan 8.250 nan 0.000 0.484 16 K N 0.785 121.169 120.400 -0.026 0.000 2.238 16 K HA 0.202 4.530 4.320 0.014 0.000 0.239 16 K C -0.598 175.950 176.600 -0.087 0.000 0.987 16 K CA -0.383 55.860 56.287 -0.072 0.000 0.857 16 K CB 1.327 33.822 32.500 -0.007 0.000 1.154 16 K HN -0.103 nan 8.250 nan 0.000 0.439 17 Q N 2.059 121.773 119.800 -0.144 0.000 2.837 17 Q HA 0.044 4.392 4.340 0.014 0.000 0.235 17 Q C -0.652 175.280 176.000 -0.112 0.000 1.348 17 Q CA 0.014 55.721 55.803 -0.160 0.000 0.990 17 Q CB -0.078 28.494 28.738 -0.277 0.000 1.570 17 Q HN 0.444 nan 8.270 nan 0.000 0.575 18 D N -0.454 119.906 120.400 -0.068 0.000 2.559 18 D HA 0.027 4.676 4.640 0.014 0.000 0.234 18 D C -0.658 175.619 176.300 -0.039 0.000 1.226 18 D CA -0.429 53.545 54.000 -0.042 0.000 0.830 18 D CB 0.228 41.019 40.800 -0.016 0.000 1.028 18 D HN 0.137 nan 8.370 nan 0.000 0.492 19 E N 1.425 121.593 120.200 -0.052 0.000 2.351 19 E HA 0.151 4.509 4.350 0.014 0.000 0.266 19 E C 0.395 176.970 176.600 -0.041 0.000 1.031 19 E CA -0.098 56.276 56.400 -0.043 0.000 0.911 19 E CB -0.232 29.438 29.700 -0.050 0.000 0.986 19 E HN 0.329 nan 8.360 nan 0.000 0.446 20 N N 1.641 120.324 118.700 -0.029 0.000 2.716 20 N HA -0.295 4.453 4.740 0.014 0.000 0.250 20 N C -0.385 175.109 175.510 -0.027 0.000 1.033 20 N CA 0.520 53.554 53.050 -0.026 0.000 0.727 20 N CB -1.738 36.732 38.487 -0.028 0.000 0.950 20 N HN 0.699 nan 8.380 nan 0.000 0.541 21 I N -0.789 119.767 120.570 -0.023 0.000 2.892 21 I HA 0.226 4.405 4.170 0.014 0.000 0.287 21 I C -0.116 175.997 176.117 -0.006 0.000 1.205 21 I CA -0.359 60.931 61.300 -0.015 0.000 1.409 21 I CB 0.522 38.519 38.000 -0.006 0.000 1.367 21 I HN 0.104 nan 8.210 nan 0.000 0.597 22 V N 7.048 126.964 119.914 0.003 0.000 2.789 22 V HA 0.581 4.709 4.120 0.014 0.000 0.311 22 V C -0.505 175.605 176.094 0.028 0.000 1.073 22 V CA -0.487 61.818 62.300 0.008 0.000 0.921 22 V CB 1.807 33.632 31.823 0.003 0.000 1.009 22 V HN 0.665 nan 8.190 nan 0.000 0.426 23 V N 0.967 120.894 119.914 0.022 0.000 3.049 23 V HA 0.738 4.866 4.120 0.014 0.000 0.309 23 V C -0.044 176.065 176.094 0.024 0.000 1.148 23 V CA -0.801 61.520 62.300 0.035 0.000 0.990 23 V CB 1.675 33.517 31.823 0.032 0.000 1.039 23 V HN 0.923 nan 8.190 nan 0.000 0.430 24 N N 0.924 119.650 118.700 0.043 0.000 2.735 24 N HA -0.222 4.526 4.740 0.014 0.000 0.248 24 N C 0.874 176.375 175.510 -0.015 0.000 1.083 24 N CA 1.392 54.463 53.050 0.034 0.000 0.703 24 N CB -0.882 37.616 38.487 0.018 0.000 1.005 24 N HN 1.044 nan 8.380 nan 0.000 0.550 25 K N -1.002 119.379 120.400 -0.033 0.000 2.097 25 K HA -0.023 4.305 4.320 0.014 0.000 0.205 25 K C -0.235 176.083 176.600 -0.470 0.000 1.050 25 K CA 0.971 57.112 56.287 -0.244 0.000 0.938 25 K CB 0.063 32.412 32.500 -0.251 0.000 0.718 25 K HN 0.267 nan 8.250 nan 0.000 0.442 26 F N 0.840 120.819 119.950 0.048 0.000 2.495 26 F HA 0.368 4.904 4.527 0.015 0.000 0.327 26 F C -0.356 175.473 175.800 0.048 0.000 1.103 26 F CA -1.128 56.910 58.000 0.062 0.000 0.949 26 F CB 1.887 40.949 39.000 0.103 0.000 1.142 26 F HN -0.307 nan 8.300 nan 0.000 0.457 27 K N 3.483 123.999 120.400 0.192 0.000 2.295 27 K HA 0.434 4.762 4.320 0.014 0.000 0.239 27 K C -1.981 174.686 176.600 0.111 0.000 0.991 27 K CA -1.980 54.377 56.287 0.117 0.000 0.845 27 K CB 0.924 33.462 32.500 0.062 0.000 1.197 27 K HN 0.124 nan 8.250 nan 0.000 0.441 28 P HA -0.262 nan 4.420 nan 0.000 0.219 28 P C 0.657 177.981 177.300 0.040 0.000 1.146 28 P CA 1.410 64.541 63.100 0.052 0.000 0.808 28 P CB 0.423 32.145 31.700 0.035 0.000 0.779 29 K N 0.273 120.698 120.400 0.041 0.000 2.097 29 K HA -0.097 4.231 4.320 0.014 0.000 0.206 29 K C 0.947 177.571 176.600 0.040 0.000 1.049 29 K CA 1.094 57.399 56.287 0.030 0.000 0.933 29 K CB 0.100 32.616 32.500 0.026 0.000 0.717 29 K HN 0.036 nan 8.250 nan 0.000 0.442 30 E N 1.063 121.307 120.200 0.074 0.000 3.117 30 E HA 0.237 4.595 4.350 0.014 0.000 0.262 30 E C -2.646 174.064 176.600 0.185 0.000 1.202 30 E CA -1.996 54.465 56.400 0.101 0.000 0.853 30 E CB 1.771 31.533 29.700 0.103 0.000 1.426 30 E HN 0.149 nan 8.360 nan 0.000 0.387 31 P HA -0.007 nan 4.420 nan 0.000 0.273 31 P C -0.966 176.348 177.300 0.023 0.000 1.250 31 P CA -0.174 62.995 63.100 0.115 0.000 0.793 31 P CB 0.388 32.099 31.700 0.019 0.000 1.011 32 Y N 1.024 121.117 120.300 -0.345 0.000 2.316 32 Y HA 0.345 4.903 4.550 0.012 0.000 0.331 32 Y C -0.660 175.042 175.900 -0.329 0.000 1.083 32 Y CA -0.417 57.282 58.100 -0.667 0.000 1.206 32 Y CB 0.522 38.153 38.460 -1.382 0.000 1.195 32 Y HN -0.015 nan 8.280 nan 0.000 0.497 33 V N 7.873 127.142 119.914 -1.075 0.000 2.304 33 V HA 0.477 4.605 4.120 0.014 0.000 0.269 33 V C 0.666 176.227 176.094 -0.889 0.000 1.036 33 V CA -0.048 61.818 62.300 -0.725 0.000 0.840 33 V CB 0.204 31.771 31.823 -0.427 0.000 1.036 33 V HN 1.018 nan 8.190 nan 0.000 0.466 34 G N 4.891 113.388 108.800 -0.504 0.000 2.613 34 G HA2 0.717 4.686 3.960 0.014 0.000 0.303 34 G HA3 0.717 4.686 3.960 0.014 0.000 0.303 34 G C -0.558 174.233 174.900 -0.182 0.000 1.312 34 G CA -0.879 44.115 45.100 -0.176 0.000 1.036 34 G HN 0.578 nan 8.290 nan 0.000 0.513 35 R N -1.554 118.903 120.500 -0.072 0.000 2.686 35 R HA 0.392 4.740 4.340 0.014 0.000 0.286 35 R C -1.085 175.220 176.300 0.008 0.000 0.969 35 R CA -0.631 55.428 56.100 -0.069 0.000 0.898 35 R CB 1.987 32.279 30.300 -0.014 0.000 1.183 35 R HN 0.545 nan 8.270 nan 0.000 0.456 36 C N 4.318 123.614 119.300 -0.007 0.000 2.576 36 C HA 0.254 4.722 4.460 0.014 0.000 0.401 36 C C 1.543 176.616 174.990 0.138 0.000 1.314 36 C CA -0.291 58.825 59.018 0.162 0.000 1.855 36 C CB -0.938 26.851 27.740 0.083 0.000 2.537 36 C HN 0.857 nan 8.230 nan 0.000 0.578 37 L N 4.472 125.801 121.223 0.177 0.000 2.316 37 L HA 0.341 4.689 4.340 0.014 0.000 0.207 37 L C 0.213 177.175 176.870 0.154 0.000 1.070 37 L CA 0.570 55.510 54.840 0.167 0.000 0.820 37 L CB -0.301 41.900 42.059 0.238 0.000 0.992 37 L HN 0.564 nan 8.230 nan 0.000 0.466 38 L N -0.599 120.706 121.223 0.138 0.000 2.466 38 L HA 0.463 4.811 4.340 0.014 0.000 0.258 38 L C -1.252 175.675 176.870 0.095 0.000 0.973 38 L CA -0.572 54.344 54.840 0.126 0.000 0.826 38 L CB 2.314 44.471 42.059 0.164 0.000 1.372 38 L HN -0.114 nan 8.230 nan 0.000 0.409 39 N N 0.403 119.185 118.700 0.136 0.000 2.519 39 N HA 0.510 5.258 4.740 0.014 0.000 0.291 39 N C -1.797 173.904 175.510 0.319 0.000 1.107 39 N CA -0.230 52.940 53.050 0.200 0.000 0.904 39 N CB 2.387 40.971 38.487 0.162 0.000 1.500 39 N HN 0.572 nan 8.380 nan 0.000 0.510 40 T N 1.763 116.492 114.554 0.292 0.000 2.881 40 T HA 0.322 4.680 4.350 0.014 0.000 0.290 40 T C -0.267 174.268 174.700 -0.274 0.000 1.000 40 T CA -0.642 61.496 62.100 0.064 0.000 0.978 40 T CB 1.809 70.701 68.868 0.040 0.000 0.997 40 T HN 0.312 nan 8.240 nan 0.000 0.443 41 K N 3.137 122.962 120.400 -0.958 0.000 2.339 41 K HA 0.329 4.657 4.320 0.014 0.000 0.286 41 K C 0.906 177.134 176.600 -0.620 0.000 1.050 41 K CA -0.399 55.035 56.287 -1.421 0.000 0.956 41 K CB 0.183 31.688 32.500 -1.659 0.000 0.990 41 K HN 0.719 nan 8.250 nan 0.000 0.475 42 I N 0.672 120.968 120.570 -0.456 0.000 3.976 42 I HA 0.134 4.312 4.170 0.014 0.000 0.337 42 I C -0.098 175.861 176.117 -0.264 0.000 1.359 42 I CA -0.646 60.467 61.300 -0.312 0.000 1.098 42 I CB 0.438 38.241 38.000 -0.328 0.000 1.027 42 I HN 0.337 nan 8.210 nan 0.000 0.394 43 T N -1.138 113.261 114.554 -0.258 0.000 2.918 43 T HA 0.700 5.058 4.350 0.014 0.000 0.286 43 T C 0.518 175.128 174.700 -0.151 0.000 1.026 43 T CA -0.434 61.565 62.100 -0.169 0.000 1.031 43 T CB 1.759 70.559 68.868 -0.114 0.000 1.046 43 T HN 0.202 nan 8.240 nan 0.000 0.479 44 G N 0.746 109.484 108.800 -0.104 0.000 2.544 44 G HA2 0.239 4.207 3.960 0.014 0.000 0.242 44 G HA3 0.239 4.207 3.960 0.014 0.000 0.242 44 G C 0.419 175.280 174.900 -0.065 0.000 1.247 44 G CA -0.585 44.465 45.100 -0.083 0.000 0.840 44 G HN 0.769 nan 8.290 nan 0.000 0.578 45 D N 0.097 120.464 120.400 -0.056 0.000 2.271 45 D HA -0.125 4.523 4.640 0.014 0.000 0.207 45 D C 1.583 177.875 176.300 -0.013 0.000 0.983 45 D CA 1.414 55.394 54.000 -0.033 0.000 0.878 45 D CB 0.162 40.947 40.800 -0.025 0.000 0.920 45 D HN 0.656 nan 8.370 nan 0.000 0.479 46 D N -0.717 119.674 120.400 -0.015 0.000 2.349 46 D HA 0.188 4.836 4.640 0.014 0.000 0.214 46 D C 0.202 176.503 176.300 0.002 0.000 1.063 46 D CA -0.094 53.903 54.000 -0.004 0.000 0.847 46 D CB 0.217 41.013 40.800 -0.006 0.000 0.933 46 D HN 0.051 nan 8.370 nan 0.000 0.513 47 A N 0.701 123.520 122.820 -0.003 0.000 2.466 47 A HA 0.235 4.563 4.320 0.014 0.000 0.238 47 A C -1.174 176.426 177.584 0.027 0.000 1.074 47 A CA -0.848 51.194 52.037 0.007 0.000 0.774 47 A CB 0.133 19.131 19.000 -0.002 0.000 1.015 47 A HN 0.131 nan 8.150 nan 0.000 0.498 48 P HA -0.027 nan 4.420 nan 0.000 0.216 48 P C 0.772 178.112 177.300 0.067 0.000 1.153 48 P CA 1.894 65.026 63.100 0.052 0.000 0.858 48 P CB 0.117 31.852 31.700 0.058 0.000 0.789 49 G N -1.636 107.207 108.800 0.073 0.000 2.733 49 G HA2 0.452 4.420 3.960 0.014 0.000 0.288 49 G HA3 0.452 4.420 3.960 0.014 0.000 0.288 49 G C -1.526 173.430 174.900 0.093 0.000 1.373 49 G CA -0.519 44.638 45.100 0.095 0.000 0.895 49 G HN -0.112 nan 8.290 nan 0.000 0.479 50 E N -0.274 120.009 120.200 0.139 0.000 2.179 50 E HA 0.555 4.914 4.350 0.014 0.000 0.275 50 E C -0.875 175.855 176.600 0.216 0.000 0.945 50 E CA -0.421 56.073 56.400 0.157 0.000 0.792 50 E CB 2.026 31.911 29.700 0.307 0.000 1.125 50 E HN 0.257 nan 8.360 nan 0.000 0.397 51 T N 2.174 116.791 114.554 0.106 0.000 2.848 51 T HA 0.405 4.763 4.350 0.014 0.000 0.285 51 T C -1.281 173.450 174.700 0.053 0.000 0.995 51 T CA -0.737 61.456 62.100 0.155 0.000 0.970 51 T CB 0.552 69.464 68.868 0.072 0.000 0.976 51 T HN 0.299 nan 8.240 nan 0.000 0.441 52 W N 1.357 122.656 121.300 -0.003 0.000 2.761 52 W HA 0.518 5.190 4.660 0.019 0.000 0.340 52 W C -0.118 176.410 176.519 0.015 0.000 1.072 52 W CA -0.806 56.534 57.345 -0.010 0.000 1.215 52 W CB 0.845 30.282 29.460 -0.037 0.000 1.420 52 W HN 0.664 nan 8.180 nan 0.000 0.519 53 H N 3.999 123.147 119.070 0.129 0.000 2.511 53 H HA 0.604 5.171 4.556 0.018 0.000 0.328 53 H C -0.343 175.003 175.328 0.030 0.000 1.044 53 H CA -0.622 55.474 56.048 0.079 0.000 1.212 53 H CB 0.658 30.485 29.762 0.109 0.000 1.428 53 H HN 0.405 nan 8.280 nan 0.000 0.483 54 M N 3.584 122.871 119.600 -0.523 0.000 2.465 54 M HA 0.606 5.094 4.480 0.014 0.000 0.316 54 M C -1.690 174.119 176.300 -0.818 0.000 1.121 54 M CA -1.318 53.678 55.300 -0.506 0.000 0.934 54 M CB 2.326 34.671 32.600 -0.424 0.000 1.692 54 M HN 0.220 nan 8.290 nan 0.000 0.444 55 V N 3.360 122.958 119.914 -0.526 0.000 2.409 55 V HA 0.574 4.702 4.120 0.014 0.000 0.291 55 V C -1.116 174.846 176.094 -0.221 0.000 1.020 55 V CA -0.365 61.650 62.300 -0.476 0.000 0.848 55 V CB 1.281 32.925 31.823 -0.299 0.000 0.990 55 V HN 0.692 nan 8.190 nan 0.000 0.430 56 F N 1.886 121.733 119.950 -0.172 0.000 2.480 56 F HA 0.615 5.153 4.527 0.019 0.000 0.329 56 F C 0.755 176.519 175.800 -0.060 0.000 1.091 56 F CA -1.397 56.545 58.000 -0.096 0.000 0.972 56 F CB 1.937 40.885 39.000 -0.086 0.000 1.150 56 F HN 0.513 nan 8.300 nan 0.000 0.467 57 S N -0.696 115.132 115.700 0.213 0.000 2.565 57 S HA 0.453 4.931 4.470 0.014 0.000 0.274 57 S C 0.517 175.243 174.600 0.210 0.000 1.309 57 S CA 0.147 58.446 58.200 0.164 0.000 1.043 57 S CB 1.151 64.444 63.200 0.155 0.000 0.939 57 S HN 0.828 nan 8.310 nan 0.000 0.504 58 T N -2.312 112.318 114.554 0.126 0.000 3.058 58 T HA 0.349 4.707 4.350 0.014 0.000 0.278 58 T C 0.265 174.902 174.700 -0.105 0.000 0.974 58 T CA 0.015 62.085 62.100 -0.049 0.000 0.893 58 T CB -0.685 68.094 68.868 -0.148 0.000 1.138 58 T HN 0.773 nan 8.240 nan 0.000 0.529 59 E N 0.666 120.904 120.200 0.064 0.000 3.065 59 E HA -0.245 4.113 4.350 0.014 0.000 0.277 59 E C 1.071 177.678 176.600 0.013 0.000 1.008 59 E CA 0.672 57.115 56.400 0.071 0.000 0.864 59 E CB -1.839 27.946 29.700 0.141 0.000 1.439 59 E HN 1.035 nan 8.360 nan 0.000 0.445 60 G N -0.123 108.661 108.800 -0.027 0.000 2.148 60 G HA2 -0.362 3.606 3.960 0.014 0.000 0.254 60 G HA3 -0.362 3.606 3.960 0.014 0.000 0.254 60 G C 0.556 175.426 174.900 -0.050 0.000 0.981 60 G CA 0.594 45.676 45.100 -0.029 0.000 0.670 60 G HN 0.324 nan 8.290 nan 0.000 0.528 61 E N -0.650 119.472 120.200 -0.131 0.000 2.427 61 E HA 0.103 4.461 4.350 0.014 0.000 0.196 61 E C 1.033 177.653 176.600 0.034 0.000 1.028 61 E CA 0.614 56.970 56.400 -0.073 0.000 0.864 61 E CB 0.381 29.987 29.700 -0.157 0.000 0.813 61 E HN 0.424 nan 8.360 nan 0.000 0.514 62 V N 4.463 124.344 119.914 -0.055 0.000 2.294 62 V HA 0.131 4.259 4.120 0.014 0.000 0.272 62 V C -2.030 174.149 176.094 0.141 0.000 1.027 62 V CA -1.299 61.068 62.300 0.111 0.000 0.823 62 V CB 1.246 33.102 31.823 0.054 0.000 1.030 62 V HN -0.022 nan 8.190 nan 0.000 0.457 63 P HA 0.090 nan 4.420 nan 0.000 0.232 63 P C -0.434 176.878 177.300 0.020 0.000 1.738 63 P CA -0.104 62.999 63.100 0.004 0.000 0.948 63 P CB -0.570 31.131 31.700 0.002 0.000 1.943 64 Y N 0.617 120.911 120.300 -0.009 0.000 2.326 64 Y HA 0.585 5.142 4.550 0.011 0.000 0.324 64 Y C 0.567 176.450 175.900 -0.028 0.000 1.291 64 Y CA -1.273 56.820 58.100 -0.012 0.000 1.348 64 Y CB 0.845 39.300 38.460 -0.009 0.000 1.294 64 Y HN 0.115 nan 8.280 nan 0.000 0.525 65 R N -0.341 120.241 120.500 0.136 0.000 2.855 65 R HA 0.501 4.849 4.340 0.014 0.000 0.266 65 R C -1.347 175.035 176.300 0.137 0.000 1.034 65 R CA -1.154 54.954 56.100 0.013 0.000 0.944 65 R CB 0.942 31.202 30.300 -0.067 0.000 1.219 65 R HN 0.573 nan 8.270 nan 0.000 0.474 66 E N 0.180 120.408 120.200 0.047 0.000 2.529 66 E HA 0.193 4.551 4.350 0.014 0.000 0.259 66 E C 0.898 177.618 176.600 0.199 0.000 0.966 66 E CA 2.089 58.558 56.400 0.115 0.000 0.937 66 E CB 0.340 30.022 29.700 -0.030 0.000 0.923 66 E HN 0.880 nan 8.360 nan 0.000 0.468 67 G N 2.364 111.333 108.800 0.282 0.000 2.234 67 G HA2 -0.294 3.675 3.960 0.014 0.000 0.235 67 G HA3 -0.294 3.675 3.960 0.014 0.000 0.235 67 G C 0.297 175.271 174.900 0.122 0.000 0.997 67 G CA -0.009 45.248 45.100 0.261 0.000 0.623 67 G HN 0.467 nan 8.290 nan 0.000 0.514 68 Q N 0.303 120.168 119.800 0.108 0.000 2.316 68 Q HA 0.693 5.041 4.340 0.014 0.000 0.215 68 Q C -0.056 175.953 176.000 0.016 0.000 1.020 68 Q CA 0.136 55.983 55.803 0.073 0.000 0.970 68 Q CB 1.205 30.005 28.738 0.104 0.000 1.187 68 Q HN 0.311 nan 8.270 nan 0.000 0.546 69 S N -0.032 115.670 115.700 0.005 0.000 2.677 69 S HA 0.720 5.199 4.470 0.014 0.000 0.304 69 S C -0.605 173.987 174.600 -0.013 0.000 1.108 69 S CA -0.781 57.403 58.200 -0.026 0.000 0.944 69 S CB 1.060 64.238 63.200 -0.036 0.000 1.127 69 S HN 0.539 nan 8.310 nan 0.000 0.511 70 I N -1.532 119.037 120.570 -0.001 0.000 2.828 70 I HA 0.922 5.100 4.170 0.014 0.000 0.302 70 I C 0.036 176.204 176.117 0.085 0.000 1.101 70 I CA -1.172 60.149 61.300 0.035 0.000 1.031 70 I CB 1.729 39.737 38.000 0.014 0.000 1.231 70 I HN 0.670 nan 8.210 nan 0.000 0.427 71 G N 4.325 113.180 108.800 0.091 0.000 2.412 71 G HA2 0.681 4.649 3.960 0.014 0.000 0.318 71 G HA3 0.681 4.649 3.960 0.014 0.000 0.318 71 G C -0.743 174.239 174.900 0.138 0.000 1.146 71 G CA -0.568 44.595 45.100 0.105 0.000 0.882 71 G HN 0.447 nan 8.290 nan 0.000 0.501 72 I N 1.444 122.122 120.570 0.179 0.000 2.466 72 I HA 0.237 4.415 4.170 0.014 0.000 0.289 72 I C -0.476 175.693 176.117 0.088 0.000 1.026 72 I CA -0.774 60.612 61.300 0.144 0.000 1.078 72 I CB 1.878 39.994 38.000 0.194 0.000 1.249 72 I HN 0.070 nan 8.210 nan 0.000 0.429 73 V N 8.542 128.466 119.914 0.017 0.000 2.304 73 V HA 0.269 4.397 4.120 0.014 0.000 0.269 73 V C -1.909 174.085 176.094 -0.165 0.000 1.036 73 V CA -1.469 60.811 62.300 -0.034 0.000 0.840 73 V CB 1.255 33.061 31.823 -0.030 0.000 1.036 73 V HN 0.557 nan 8.190 nan 0.000 0.466 74 P HA 0.146 nan 4.420 nan 0.000 0.271 74 P C -0.469 176.409 177.300 -0.703 0.000 1.218 74 P CA -0.335 62.257 63.100 -0.848 0.000 0.780 74 P CB 0.949 32.258 31.700 -0.652 0.000 0.901 75 D N 0.461 120.193 120.400 -1.113 0.000 2.378 75 D HA 0.357 5.005 4.640 0.014 0.000 0.238 75 D C 1.284 177.484 176.300 -0.167 0.000 1.180 75 D CA 1.378 55.112 54.000 -0.443 0.000 0.895 75 D CB 0.124 40.762 40.800 -0.269 0.000 1.192 75 D HN 0.727 nan 8.370 nan 0.000 0.438 76 G N -0.680 108.069 108.800 -0.085 0.000 2.500 76 G HA2 0.157 4.125 3.960 0.014 0.000 0.209 76 G HA3 0.157 4.125 3.960 0.014 0.000 0.209 76 G C -1.107 173.661 174.900 -0.220 0.000 1.283 76 G CA -0.225 44.843 45.100 -0.054 0.000 0.960 76 G HN 0.705 nan 8.290 nan 0.000 0.528 77 I N -2.001 118.358 120.570 -0.351 0.000 2.894 77 I HA 0.756 4.934 4.170 0.014 0.000 0.302 77 I C -0.297 175.457 176.117 -0.606 0.000 1.188 77 I CA -1.026 59.965 61.300 -0.516 0.000 1.014 77 I CB 1.889 39.746 38.000 -0.238 0.000 1.242 77 I HN 0.888 nan 8.210 nan 0.000 0.430 78 D N 3.022 123.100 120.400 -0.536 0.000 2.478 78 D HA 0.205 4.853 4.640 0.014 0.000 0.274 78 D C 0.979 177.224 176.300 -0.093 0.000 1.234 78 D CA -0.423 53.450 54.000 -0.212 0.000 1.069 78 D CB 0.430 41.176 40.800 -0.089 0.000 1.113 78 D HN 0.731 nan 8.370 nan 0.000 0.571 79 K N 0.002 120.386 120.400 -0.026 0.000 2.152 79 K HA -0.219 4.109 4.320 0.014 0.000 0.206 79 K C 0.511 177.094 176.600 -0.030 0.000 1.048 79 K CA 1.503 57.779 56.287 -0.018 0.000 0.933 79 K CB -0.860 31.640 32.500 0.000 0.000 0.721 79 K HN 0.719 nan 8.250 nan 0.000 0.447 80 N N -0.158 118.520 118.700 -0.038 0.000 2.320 80 N HA 0.124 4.872 4.740 0.014 0.000 0.237 80 N C 0.361 175.841 175.510 -0.050 0.000 1.129 80 N CA 0.163 53.191 53.050 -0.036 0.000 0.854 80 N CB 0.453 38.924 38.487 -0.026 0.000 1.083 80 N HN 0.314 nan 8.380 nan 0.000 0.504 81 G N 0.944 109.703 108.800 -0.068 0.000 2.187 81 G HA2 -0.328 3.640 3.960 0.014 0.000 0.261 81 G HA3 -0.328 3.640 3.960 0.014 0.000 0.261 81 G C -0.263 174.582 174.900 -0.092 0.000 1.000 81 G CA 0.382 45.436 45.100 -0.078 0.000 0.718 81 G HN 0.491 nan 8.290 nan 0.000 0.519 82 K N 0.185 120.519 120.400 -0.109 0.000 2.156 82 K HA 0.516 4.844 4.320 0.014 0.000 0.250 82 K C -2.592 173.907 176.600 -0.168 0.000 0.955 82 K CA -2.331 53.892 56.287 -0.106 0.000 0.855 82 K CB 1.700 34.157 32.500 -0.072 0.000 1.101 82 K HN -0.078 nan 8.250 nan 0.000 0.434 83 P HA -0.060 nan 4.420 nan 0.000 0.267 83 P C -0.762 176.446 177.300 -0.153 0.000 1.200 83 P CA 0.183 63.184 63.100 -0.164 0.000 0.772 83 P CB 0.352 31.999 31.700 -0.088 0.000 0.855 84 H N 1.567 120.590 119.070 -0.078 0.000 2.871 84 H HA 0.063 4.628 4.556 0.014 0.000 0.355 84 H C 0.473 175.770 175.328 -0.052 0.000 1.092 84 H CA 0.442 56.448 56.048 -0.070 0.000 1.420 84 H CB 0.419 30.120 29.762 -0.102 0.000 1.400 84 H HN 0.296 nan 8.280 nan 0.000 0.604 85 K N 1.980 122.445 120.400 0.108 0.000 2.258 85 K HA 0.167 4.495 4.320 0.014 0.000 0.264 85 K C 0.037 176.666 176.600 0.048 0.000 1.007 85 K CA -0.670 55.649 56.287 0.053 0.000 0.941 85 K CB 0.301 32.825 32.500 0.040 0.000 0.966 85 K HN 0.325 nan 8.250 nan 0.000 0.480 86 L N -0.834 120.409 121.223 0.034 0.000 2.467 86 L HA 0.446 4.795 4.340 0.014 0.000 0.270 86 L C -0.319 176.565 176.870 0.023 0.000 1.205 86 L CA -0.131 54.732 54.840 0.038 0.000 0.828 86 L CB 0.460 42.544 42.059 0.040 0.000 1.101 86 L HN 0.312 nan 8.230 nan 0.000 0.479 87 R N 2.207 122.735 120.500 0.047 0.000 2.670 87 R HA 0.721 5.069 4.340 0.014 0.000 0.289 87 R C -1.036 175.189 176.300 -0.125 0.000 0.965 87 R CA -0.560 55.512 56.100 -0.047 0.000 0.899 87 R CB 1.623 31.940 30.300 0.027 0.000 1.173 87 R HN 0.721 nan 8.270 nan 0.000 0.456 88 L N 3.298 124.318 121.223 -0.338 0.000 2.334 88 L HA 0.489 4.837 4.340 0.014 0.000 0.277 88 L C -0.820 175.608 176.870 -0.737 0.000 1.075 88 L CA -0.505 54.139 54.840 -0.327 0.000 0.804 88 L CB 0.662 42.584 42.059 -0.228 0.000 1.174 88 L HN 0.532 nan 8.230 nan 0.000 0.438 89 Y N 0.128 120.359 120.300 -0.115 0.000 2.386 89 Y HA 0.242 4.801 4.550 0.015 0.000 0.334 89 Y C 0.207 176.026 175.900 -0.135 0.000 1.002 89 Y CA -0.738 57.277 58.100 -0.142 0.000 1.068 89 Y CB 2.113 40.519 38.460 -0.089 0.000 1.203 89 Y HN 0.454 nan 8.280 nan 0.000 0.443 90 S N 3.866 119.537 115.700 -0.048 0.000 2.537 90 S HA 0.262 4.740 4.470 0.014 0.000 0.286 90 S C 0.141 174.703 174.600 -0.064 0.000 1.299 90 S CA -0.407 57.757 58.200 -0.060 0.000 1.067 90 S CB 0.028 63.184 63.200 -0.074 0.000 0.864 90 S HN 0.433 nan 8.310 nan 0.000 0.494 91 I N 2.677 123.182 120.570 -0.108 0.000 2.533 91 I HA 0.052 4.230 4.170 0.014 0.000 0.284 91 I C 1.205 177.234 176.117 -0.147 0.000 1.109 91 I CA -0.169 61.016 61.300 -0.191 0.000 1.412 91 I CB 0.700 38.512 38.000 -0.313 0.000 1.396 91 I HN 0.815 nan 8.210 nan 0.000 0.543 92 A N 4.783 127.502 122.820 -0.168 0.000 2.195 92 A HA 0.082 4.411 4.320 0.014 0.000 0.210 92 A C 1.006 178.451 177.584 -0.233 0.000 1.165 92 A CA 0.230 52.177 52.037 -0.150 0.000 0.806 92 A CB -0.150 18.813 19.000 -0.062 0.000 0.847 92 A HN 0.715 nan 8.150 nan 0.000 0.482 93 S N 0.040 115.602 115.700 -0.229 0.000 2.651 93 S HA 0.567 5.045 4.470 0.014 0.000 0.291 93 S C 0.368 174.943 174.600 -0.041 0.000 1.141 93 S CA 0.034 58.076 58.200 -0.263 0.000 1.027 93 S CB 1.289 64.352 63.200 -0.229 0.000 1.043 93 S HN 0.704 nan 8.310 nan 0.000 0.530 94 S N 0.911 116.601 115.700 -0.018 0.000 2.617 94 S HA 0.512 4.990 4.470 0.014 0.000 0.259 94 S C 1.506 176.194 174.600 0.147 0.000 1.301 94 S CA -0.374 57.899 58.200 0.121 0.000 0.984 94 S CB -0.002 63.317 63.200 0.198 0.000 0.954 94 S HN 1.350 nan 8.310 nan 0.000 0.572 95 A N 0.878 123.703 122.820 0.008 0.000 1.986 95 A HA -0.069 4.259 4.320 0.014 0.000 0.220 95 A C 2.056 179.457 177.584 -0.304 0.000 1.171 95 A CA 1.708 53.554 52.037 -0.319 0.000 0.640 95 A CB -1.237 17.588 19.000 -0.292 0.000 0.811 95 A HN 1.109 nan 8.150 nan 0.000 0.451 96 I N -3.966 116.573 120.570 -0.051 0.000 3.684 96 I HA 0.445 4.623 4.170 0.014 0.000 0.304 96 I C 0.934 177.071 176.117 0.034 0.000 1.278 96 I CA 0.288 61.589 61.300 0.001 0.000 1.272 96 I CB -0.863 37.191 38.000 0.090 0.000 1.029 96 I HN 0.436 nan 8.210 nan 0.000 0.458 97 G N 1.923 110.751 108.800 0.046 0.000 2.758 97 G HA2 -0.230 3.738 3.960 0.014 0.000 0.686 97 G HA3 -0.230 3.738 3.960 0.014 0.000 0.686 97 G C -0.193 174.665 174.900 -0.070 0.000 1.389 97 G CA -0.023 45.064 45.100 -0.021 0.000 0.845 97 G HN 0.305 nan 8.290 nan 0.000 0.572 98 D N -0.185 120.068 120.400 -0.246 0.000 2.351 98 D HA -0.014 4.634 4.640 0.014 0.000 0.216 98 D C 1.926 178.363 176.300 0.229 0.000 0.968 98 D CA 1.173 55.065 54.000 -0.179 0.000 0.899 98 D CB -0.101 40.550 40.800 -0.249 0.000 0.907 98 D HN 0.322 nan 8.370 nan 0.000 0.514 99 F N -0.531 119.467 119.950 0.081 0.000 2.746 99 F HA 0.284 4.810 4.527 -0.001 0.000 0.297 99 F C 2.105 177.962 175.800 0.095 0.000 1.113 99 F CA 0.055 58.108 58.000 0.088 0.000 1.367 99 F CB -0.339 38.698 39.000 0.061 0.000 1.111 99 F HN -0.003 nan 8.300 nan 0.000 0.590 100 G N 1.106 110.067 108.800 0.269 0.000 2.148 100 G HA2 -0.328 3.640 3.960 0.014 0.000 0.254 100 G HA3 -0.328 3.640 3.960 0.014 0.000 0.254 100 G C 0.669 175.655 174.900 0.144 0.000 0.981 100 G CA 0.729 45.945 45.100 0.192 0.000 0.670 100 G HN 0.424 nan 8.290 nan 0.000 0.528 101 D N -0.782 119.716 120.400 0.162 0.000 2.369 101 D HA 0.310 4.959 4.640 0.014 0.000 0.211 101 D C 1.149 177.499 176.300 0.082 0.000 1.077 101 D CA 0.630 54.704 54.000 0.123 0.000 0.842 101 D CB -0.374 40.519 40.800 0.156 0.000 0.947 101 D HN 0.622 nan 8.370 nan 0.000 0.509 102 S N -0.228 115.509 115.700 0.061 0.000 3.561 102 S HA -0.140 4.338 4.470 0.014 0.000 0.318 102 S C 0.621 175.231 174.600 0.017 0.000 1.181 102 S CA 0.630 58.835 58.200 0.009 0.000 0.916 102 S CB -1.013 62.181 63.200 -0.010 0.000 0.966 102 S HN 0.392 nan 8.310 nan 0.000 0.550 103 K N 0.453 120.883 120.400 0.050 0.000 2.469 103 K HA 0.215 4.544 4.320 0.014 0.000 0.204 103 K C 0.711 177.339 176.600 0.046 0.000 1.047 103 K CA 0.706 57.028 56.287 0.059 0.000 1.072 103 K CB 1.012 33.573 32.500 0.102 0.000 0.863 103 K HN 0.762 nan 8.250 nan 0.000 0.530 104 T N -3.307 111.250 114.554 0.006 0.000 2.812 104 T HA 0.633 4.991 4.350 0.014 0.000 0.294 104 T C -0.936 173.769 174.700 0.008 0.000 1.159 104 T CA -0.818 61.247 62.100 -0.057 0.000 1.008 104 T CB 2.191 70.861 68.868 -0.329 0.000 1.289 104 T HN -0.176 nan 8.240 nan 0.000 0.514 105 V N 0.356 120.214 119.914 -0.094 0.000 2.932 105 V HA 0.757 4.886 4.120 0.014 0.000 0.307 105 V C -1.281 174.576 176.094 -0.395 0.000 1.147 105 V CA -0.340 61.831 62.300 -0.215 0.000 0.951 105 V CB 2.345 33.991 31.823 -0.296 0.000 1.031 105 V HN 1.251 nan 8.190 nan 0.000 0.426 106 S N 6.163 121.589 115.700 -0.456 0.000 2.536 106 S HA 0.824 5.302 4.470 0.014 0.000 0.298 106 S C -1.009 173.279 174.600 -0.519 0.000 1.083 106 S CA -0.614 57.225 58.200 -0.602 0.000 0.995 106 S CB 1.715 64.581 63.200 -0.557 0.000 1.058 106 S HN 0.673 nan 8.310 nan 0.000 0.488 107 L N 0.964 121.827 121.223 -0.600 0.000 2.354 107 L HA 0.649 4.997 4.340 0.014 0.000 0.264 107 L C -0.833 175.922 176.870 -0.192 0.000 1.008 107 L CA -0.822 53.816 54.840 -0.337 0.000 0.819 107 L CB 1.932 43.785 42.059 -0.344 0.000 1.339 107 L HN 0.716 nan 8.230 nan 0.000 0.420 108 C N 3.029 122.344 119.300 0.025 0.000 2.294 108 C HA 0.708 5.176 4.460 0.014 0.000 0.319 108 C C -0.318 174.767 174.990 0.157 0.000 1.164 108 C CA -0.341 58.793 59.018 0.193 0.000 1.497 108 C CB -0.079 27.862 27.740 0.335 0.000 2.061 108 C HN 0.499 nan 8.230 nan 0.000 0.438 109 V N 6.084 126.074 119.914 0.128 0.000 2.459 109 V HA 0.470 4.598 4.120 0.014 0.000 0.295 109 V C -0.151 176.062 176.094 0.200 0.000 1.029 109 V CA -0.536 61.842 62.300 0.130 0.000 0.874 109 V CB 1.758 33.552 31.823 -0.048 0.000 0.985 109 V HN 0.767 nan 8.190 nan 0.000 0.438 110 K N 4.480 125.008 120.400 0.214 0.000 2.227 110 K HA 0.352 4.680 4.320 0.014 0.000 0.280 110 K C 0.004 176.717 176.600 0.189 0.000 1.041 110 K CA -0.318 56.096 56.287 0.211 0.000 0.905 110 K CB 0.709 33.331 32.500 0.204 0.000 1.068 110 K HN 0.647 nan 8.250 nan 0.000 0.470 111 R N 4.640 125.253 120.500 0.189 0.000 2.351 111 R HA 0.115 4.463 4.340 0.014 0.000 0.318 111 R C -0.735 175.649 176.300 0.140 0.000 1.055 111 R CA -0.496 55.683 56.100 0.132 0.000 0.968 111 R CB 0.149 30.531 30.300 0.136 0.000 0.974 111 R HN 0.585 nan 8.270 nan 0.000 0.439 112 L N 6.482 127.785 121.223 0.133 0.000 2.283 112 L HA 0.273 4.621 4.340 0.014 0.000 0.287 112 L C -1.340 175.613 176.870 0.139 0.000 1.073 112 L CA 0.101 55.040 54.840 0.166 0.000 0.822 112 L CB 1.238 43.405 42.059 0.180 0.000 1.186 112 L HN 0.348 nan 8.230 nan 0.000 0.436 113 V N 6.827 126.840 119.914 0.166 0.000 2.655 113 V HA 0.521 4.649 4.120 0.014 0.000 0.301 113 V C -1.113 175.086 176.094 0.176 0.000 1.082 113 V CA -0.622 61.731 62.300 0.089 0.000 0.899 113 V CB 1.353 33.214 31.823 0.064 0.000 1.014 113 V HN 0.698 nan 8.190 nan 0.000 0.429 114 Y N 1.144 121.469 120.300 0.041 0.000 2.624 114 Y HA 0.826 5.384 4.550 0.013 0.000 0.334 114 Y C -0.650 175.269 175.900 0.033 0.000 1.155 114 Y CA -1.032 57.091 58.100 0.039 0.000 1.046 114 Y CB 1.665 40.149 38.460 0.041 0.000 1.316 114 Y HN 0.364 nan 8.280 nan 0.000 0.457 115 T N 3.692 118.368 114.554 0.203 0.000 2.771 115 T HA 0.340 4.698 4.350 0.014 0.000 0.281 115 T C -0.260 174.575 174.700 0.226 0.000 0.982 115 T CA -0.820 61.345 62.100 0.108 0.000 0.978 115 T CB 0.350 69.264 68.868 0.076 0.000 0.930 115 T HN 0.803 nan 8.240 nan 0.000 0.447 116 N N 1.773 120.578 118.700 0.175 0.000 2.366 116 N HA 0.181 4.929 4.740 0.014 0.000 0.277 116 N C 0.304 175.879 175.510 0.109 0.000 1.275 116 N CA -0.568 52.600 53.050 0.198 0.000 0.964 116 N CB 0.176 38.772 38.487 0.182 0.000 1.167 116 N HN 0.309 nan 8.380 nan 0.000 0.568 117 D N -1.226 119.226 120.400 0.087 0.000 2.219 117 D HA -0.002 4.646 4.640 0.014 0.000 0.205 117 D C 1.250 177.578 176.300 0.045 0.000 0.970 117 D CA 1.491 55.526 54.000 0.058 0.000 0.851 117 D CB -0.282 40.546 40.800 0.047 0.000 0.943 117 D HN 0.671 nan 8.370 nan 0.000 0.488 118 A N -0.341 122.506 122.820 0.045 0.000 2.238 118 A HA 0.439 4.768 4.320 0.014 0.000 0.208 118 A C 1.848 179.448 177.584 0.026 0.000 1.177 118 A CA 0.841 52.897 52.037 0.031 0.000 0.804 118 A CB -0.406 18.611 19.000 0.028 0.000 0.823 118 A HN 0.245 nan 8.150 nan 0.000 0.482 119 G N -0.616 108.203 108.800 0.031 0.000 2.143 119 G HA2 -0.226 3.742 3.960 0.014 0.000 0.249 119 G HA3 -0.226 3.742 3.960 0.014 0.000 0.249 119 G C -0.207 174.699 174.900 0.011 0.000 0.981 119 G CA 0.278 45.392 45.100 0.024 0.000 0.665 119 G HN 0.634 nan 8.290 nan 0.000 0.528 120 E N -0.003 120.200 120.200 0.005 0.000 2.227 120 E HA 0.478 4.836 4.350 0.014 0.000 0.282 120 E C 0.160 176.724 176.600 -0.061 0.000 1.015 120 E CA -0.726 55.662 56.400 -0.021 0.000 0.823 120 E CB 2.203 31.891 29.700 -0.019 0.000 1.081 120 E HN 0.097 nan 8.360 nan 0.000 0.396 121 V N 3.869 123.736 119.914 -0.078 0.000 2.498 121 V HA 0.117 4.245 4.120 0.014 0.000 0.279 121 V C -0.031 175.935 176.094 -0.213 0.000 1.048 121 V CA -0.535 61.685 62.300 -0.134 0.000 0.967 121 V CB 1.366 33.142 31.823 -0.078 0.000 0.988 121 V HN 0.407 nan 8.190 nan 0.000 0.473 122 V N 5.971 125.632 119.914 -0.422 0.000 2.384 122 V HA 0.403 4.531 4.120 0.014 0.000 0.287 122 V C 0.006 175.902 176.094 -0.329 0.000 1.020 122 V CA -0.857 61.168 62.300 -0.458 0.000 0.850 122 V CB 1.445 32.757 31.823 -0.852 0.000 0.987 122 V HN 0.817 nan 8.190 nan 0.000 0.436 123 K N 3.745 124.051 120.400 -0.157 0.000 2.367 123 K HA 0.508 4.836 4.320 0.014 0.000 0.263 123 K C 0.573 177.151 176.600 -0.036 0.000 1.000 123 K CA -0.414 55.829 56.287 -0.074 0.000 0.891 123 K CB 1.802 34.273 32.500 -0.048 0.000 1.117 123 K HN 0.869 nan 8.250 nan 0.000 0.443 124 G N 1.695 110.501 108.800 0.009 0.000 2.305 124 G HA2 0.007 3.975 3.960 0.014 0.000 0.243 124 G HA3 0.007 3.975 3.960 0.014 0.000 0.243 124 G C 1.142 176.042 174.900 0.001 0.000 1.288 124 G CA -0.536 44.584 45.100 0.032 0.000 0.901 124 G HN 0.391 nan 8.290 nan 0.000 0.516 125 V N 2.514 122.403 119.914 -0.042 0.000 2.237 125 V HA -0.243 3.885 4.120 0.014 0.000 0.245 125 V C 2.920 178.971 176.094 -0.072 0.000 1.046 125 V CA 2.191 64.418 62.300 -0.122 0.000 1.007 125 V CB -0.905 30.728 31.823 -0.318 0.000 0.638 125 V HN 0.890 nan 8.190 nan 0.000 0.445 126 C N 0.668 119.948 119.300 -0.032 0.000 2.466 126 C HA -0.100 4.369 4.460 0.014 0.000 0.278 126 C C 3.389 178.464 174.990 0.143 0.000 1.288 126 C CA 1.272 60.341 59.018 0.085 0.000 1.722 126 C CB -1.029 26.805 27.740 0.156 0.000 2.017 126 C HN 0.801 nan 8.230 nan 0.000 0.488 127 S N 0.918 116.698 115.700 0.133 0.000 2.368 127 S HA -0.169 4.309 4.470 0.014 0.000 0.225 127 S C 1.650 176.239 174.600 -0.017 0.000 1.030 127 S CA 1.742 59.990 58.200 0.081 0.000 0.999 127 S CB -0.768 62.516 63.200 0.140 0.000 0.844 127 S HN 0.730 nan 8.310 nan 0.000 0.459 128 N N 0.683 119.382 118.700 -0.002 0.000 2.270 128 N HA -0.007 4.742 4.740 0.014 0.000 0.181 128 N C 1.457 176.915 175.510 -0.088 0.000 1.016 128 N CA 1.230 54.243 53.050 -0.062 0.000 0.870 128 N CB -0.413 38.058 38.487 -0.028 0.000 0.979 128 N HN 0.531 nan 8.380 nan 0.000 0.431 129 F N 2.313 122.176 119.950 -0.146 0.000 2.095 129 F HA -0.094 4.444 4.527 0.017 0.000 0.298 129 F C 2.111 177.801 175.800 -0.183 0.000 1.104 129 F CA 1.116 59.025 58.000 -0.151 0.000 1.232 129 F CB -0.506 38.414 39.000 -0.133 0.000 0.987 129 F HN -0.106 nan 8.300 nan 0.000 0.475 130 L N -0.597 120.425 121.223 -0.334 0.000 2.017 130 L HA -0.269 4.079 4.340 0.014 0.000 0.208 130 L C 2.591 179.178 176.870 -0.472 0.000 1.073 130 L CA 1.452 56.033 54.840 -0.432 0.000 0.745 130 L CB -1.031 40.867 42.059 -0.269 0.000 0.894 130 L HN 0.242 nan 8.230 nan 0.000 0.432 131 C N -0.256 118.738 119.300 -0.511 0.000 2.437 131 C HA -0.109 4.359 4.460 0.014 0.000 0.283 131 C C 1.972 176.339 174.990 -1.039 0.000 1.424 131 C CA 0.357 58.810 59.018 -0.941 0.000 1.782 131 C CB -0.943 26.190 27.740 -1.012 0.000 1.833 131 C HN 0.512 nan 8.230 nan 0.000 0.532 132 D N 0.318 120.334 120.400 -0.641 0.000 2.350 132 D HA 0.147 4.795 4.640 0.014 0.000 0.213 132 D C 0.684 176.729 176.300 -0.426 0.000 1.031 132 D CA 0.162 53.870 54.000 -0.486 0.000 0.861 132 D CB -0.124 40.491 40.800 -0.308 0.000 0.926 132 D HN 0.432 nan 8.370 nan 0.000 0.520 133 L N 1.422 122.347 121.223 -0.497 0.000 2.525 133 L HA -0.002 4.347 4.340 0.014 0.000 0.278 133 L C 0.789 177.529 176.870 -0.217 0.000 1.218 133 L CA 0.466 55.069 54.840 -0.394 0.000 0.878 133 L CB 0.436 42.255 42.059 -0.400 0.000 1.127 133 L HN -0.307 nan 8.230 nan 0.000 0.492 134 K N 3.610 123.922 120.400 -0.146 0.000 2.208 134 K HA 0.468 4.796 4.320 0.014 0.000 0.247 134 K C -2.384 174.199 176.600 -0.028 0.000 0.953 134 K CA -2.292 53.957 56.287 -0.063 0.000 0.837 134 K CB 1.399 33.869 32.500 -0.051 0.000 1.131 134 K HN 0.140 nan 8.250 nan 0.000 0.431 135 P HA -0.032 nan 4.420 nan 0.000 0.261 135 P C 0.670 177.977 177.300 0.012 0.000 1.173 135 P CA 1.201 64.321 63.100 0.033 0.000 0.760 135 P CB 0.339 32.069 31.700 0.050 0.000 0.783 136 G N 1.709 110.516 108.800 0.011 0.000 2.254 136 G HA2 -0.221 3.747 3.960 0.014 0.000 0.225 136 G HA3 -0.221 3.747 3.960 0.014 0.000 0.225 136 G C 0.457 175.339 174.900 -0.029 0.000 1.003 136 G CA -0.088 45.010 45.100 -0.003 0.000 0.622 136 G HN 0.573 nan 8.290 nan 0.000 0.507 137 S N 1.432 117.102 115.700 -0.050 0.000 2.585 137 S HA 0.480 4.958 4.470 0.014 0.000 0.273 137 S C 0.296 174.831 174.600 -0.107 0.000 1.339 137 S CA -0.210 57.945 58.200 -0.076 0.000 1.028 137 S CB 1.180 64.317 63.200 -0.106 0.000 0.906 137 S HN 0.502 nan 8.310 nan 0.000 0.528 138 E N 0.465 120.607 120.200 -0.097 0.000 2.319 138 E HA 0.527 4.886 4.350 0.014 0.000 0.268 138 E C -0.949 175.565 176.600 -0.144 0.000 1.050 138 E CA -0.566 55.754 56.400 -0.132 0.000 0.878 138 E CB 1.552 31.186 29.700 -0.110 0.000 1.066 138 E HN 0.253 nan 8.360 nan 0.000 0.406 139 V N 2.153 121.922 119.914 -0.241 0.000 2.733 139 V HA 0.239 4.367 4.120 0.014 0.000 0.306 139 V C -1.501 174.460 176.094 -0.222 0.000 1.084 139 V CA -0.805 61.349 62.300 -0.243 0.000 0.905 139 V CB 1.738 33.165 31.823 -0.659 0.000 1.010 139 V HN 0.558 nan 8.190 nan 0.000 0.424 140 K N 7.162 127.489 120.400 -0.122 0.000 2.285 140 K HA 0.588 4.917 4.320 0.014 0.000 0.286 140 K C -0.771 175.791 176.600 -0.063 0.000 1.072 140 K CA 0.012 56.232 56.287 -0.112 0.000 0.913 140 K CB 1.084 33.533 32.500 -0.085 0.000 1.067 140 K HN 0.588 nan 8.250 nan 0.000 0.479 141 I N 2.323 122.863 120.570 -0.050 0.000 2.493 141 I HA 0.268 4.447 4.170 0.014 0.000 0.298 141 I C 0.345 176.497 176.117 0.059 0.000 0.998 141 I CA -0.673 60.639 61.300 0.021 0.000 1.137 141 I CB 2.089 40.124 38.000 0.058 0.000 1.310 141 I HN 0.652 nan 8.210 nan 0.000 0.445 142 T N 1.341 115.957 114.554 0.103 0.000 2.916 142 T HA 0.937 5.295 4.350 0.014 0.000 0.292 142 T C -0.087 174.711 174.700 0.163 0.000 1.064 142 T CA -0.187 62.012 62.100 0.165 0.000 1.011 142 T CB 2.187 71.131 68.868 0.126 0.000 1.152 142 T HN 1.193 nan 8.240 nan 0.000 0.510 143 G N 1.325 110.243 108.800 0.197 0.000 2.342 143 G HA2 0.200 4.168 3.960 0.014 0.000 0.220 143 G HA3 0.200 4.168 3.960 0.014 0.000 0.220 143 G C -3.198 171.814 174.900 0.187 0.000 1.243 143 G CA -0.603 44.588 45.100 0.151 0.000 1.083 143 G HN 0.846 nan 8.290 nan 0.000 0.500 144 P HA 0.486 nan 4.420 nan 0.000 0.271 144 P C -0.354 176.995 177.300 0.082 0.000 1.244 144 P CA -0.287 62.883 63.100 0.117 0.000 0.793 144 P CB 0.894 32.680 31.700 0.142 0.000 0.984 145 V N -0.067 119.884 119.914 0.062 0.000 2.709 145 V HA 0.783 4.912 4.120 0.014 0.000 0.308 145 V C 0.249 176.369 176.094 0.043 0.000 1.062 145 V CA 0.067 62.394 62.300 0.046 0.000 0.901 145 V CB 0.966 32.808 31.823 0.031 0.000 1.003 145 V HN 1.008 nan 8.190 nan 0.000 0.425 146 G N 3.721 112.546 108.800 0.042 0.000 2.712 146 G HA2 -0.051 3.917 3.960 0.014 0.000 0.686 146 G HA3 -0.051 3.917 3.960 0.014 0.000 0.686 146 G C -0.217 174.717 174.900 0.057 0.000 1.321 146 G CA 0.159 45.288 45.100 0.048 0.000 0.813 146 G HN 1.248 nan 8.290 nan 0.000 0.599 147 K N -0.694 119.745 120.400 0.064 0.000 2.608 147 K HA 0.313 4.641 4.320 0.014 0.000 0.214 147 K C 1.296 177.954 176.600 0.096 0.000 1.469 147 K CA 0.686 57.015 56.287 0.070 0.000 1.012 147 K CB 0.444 32.975 32.500 0.051 0.000 1.211 147 K HN 0.451 nan 8.250 nan 0.000 0.627 148 E N 1.495 121.755 120.200 0.100 0.000 2.153 148 E HA -0.045 4.313 4.350 0.014 0.000 0.194 148 E C 1.109 177.825 176.600 0.192 0.000 0.988 148 E CA 1.367 57.838 56.400 0.118 0.000 0.811 148 E CB 0.057 29.814 29.700 0.096 0.000 0.746 148 E HN 0.271 nan 8.360 nan 0.000 0.466 149 M N 0.899 120.637 119.600 0.230 0.000 2.655 149 M HA 0.255 4.743 4.480 0.014 0.000 0.311 149 M C -0.399 176.182 176.300 0.467 0.000 1.229 149 M CA -0.206 55.332 55.300 0.397 0.000 0.972 149 M CB -0.150 32.606 32.600 0.260 0.000 1.366 149 M HN 0.021 nan 8.290 nan 0.000 0.500 150 L N 0.649 122.056 121.223 0.308 0.000 2.452 150 L HA 0.255 4.603 4.340 0.014 0.000 0.267 150 L C 0.761 177.672 176.870 0.069 0.000 1.188 150 L CA -0.085 54.840 54.840 0.141 0.000 0.821 150 L CB 0.406 42.492 42.059 0.046 0.000 1.102 150 L HN 0.245 nan 8.230 nan 0.000 0.470 151 M N 2.229 121.600 119.600 -0.382 0.000 2.232 151 M HA 0.197 4.685 4.480 0.014 0.000 0.321 151 M C -2.176 173.904 176.300 -0.367 0.000 1.101 151 M CA -1.327 53.544 55.300 -0.716 0.000 1.181 151 M CB 0.169 32.130 32.600 -1.065 0.000 1.432 151 M HN 0.248 nan 8.290 nan 0.000 0.457 152 P HA 0.107 nan 4.420 nan 0.000 0.275 152 P C -0.339 176.795 177.300 -0.277 0.000 1.228 152 P CA -0.134 62.679 63.100 -0.479 0.000 0.786 152 P CB 0.720 31.942 31.700 -0.796 0.000 0.927 153 K N 1.968 122.250 120.400 -0.196 0.000 2.103 153 K HA -0.092 4.236 4.320 0.014 0.000 0.204 153 K C 0.521 177.156 176.600 0.058 0.000 1.052 153 K CA 0.699 56.947 56.287 -0.065 0.000 0.945 153 K CB -0.205 32.270 32.500 -0.041 0.000 0.722 153 K HN 0.421 nan 8.250 nan 0.000 0.443 154 D N 1.658 122.075 120.400 0.029 0.000 2.426 154 D HA -0.037 4.611 4.640 0.014 0.000 0.261 154 D C -1.651 174.736 176.300 0.145 0.000 1.245 154 D CA -1.635 52.419 54.000 0.090 0.000 0.917 154 D CB 1.387 42.262 40.800 0.126 0.000 1.123 154 D HN 0.152 nan 8.370 nan 0.000 0.508 155 P HA -0.042 nan 4.420 nan 0.000 0.237 155 P C -0.135 177.057 177.300 -0.180 0.000 1.178 155 P CA 0.624 63.691 63.100 -0.055 0.000 0.766 155 P CB 0.254 31.803 31.700 -0.252 0.000 0.876 156 N N -0.683 117.959 118.700 -0.095 0.000 2.204 156 N HA 0.243 4.991 4.740 0.014 0.000 0.219 156 N C 0.390 175.893 175.510 -0.013 0.000 1.151 156 N CA -0.403 52.547 53.050 -0.165 0.000 0.867 156 N CB 0.437 38.862 38.487 -0.104 0.000 1.043 156 N HN 0.055 nan 8.380 nan 0.000 0.516 157 A N 0.503 123.415 122.820 0.153 0.000 2.366 157 A HA 0.322 4.650 4.320 0.014 0.000 0.249 157 A C 0.340 178.149 177.584 0.375 0.000 1.084 157 A CA 0.262 52.486 52.037 0.312 0.000 0.794 157 A CB 0.273 19.510 19.000 0.396 0.000 1.034 157 A HN 0.090 nan 8.150 nan 0.000 0.491 158 T N 1.274 116.061 114.554 0.388 0.000 2.744 158 T HA 0.479 4.837 4.350 0.014 0.000 0.291 158 T C -0.495 174.483 174.700 0.463 0.000 0.957 158 T CA -0.142 62.188 62.100 0.383 0.000 1.002 158 T CB 0.622 69.661 68.868 0.285 0.000 0.919 158 T HN 0.417 nan 8.240 nan 0.000 0.468 159 V N 5.857 126.046 119.914 0.459 0.000 2.326 159 V HA 0.428 4.556 4.120 0.014 0.000 0.281 159 V C -0.042 176.259 176.094 0.344 0.000 1.015 159 V CA -0.777 61.778 62.300 0.425 0.000 0.823 159 V CB 0.942 32.952 31.823 0.312 0.000 1.009 159 V HN 0.812 nan 8.190 nan 0.000 0.436 160 I N 5.924 126.678 120.570 0.307 0.000 2.315 160 I HA 0.449 4.627 4.170 0.014 0.000 0.291 160 I C -0.132 175.994 176.117 0.015 0.000 1.006 160 I CA -0.102 61.307 61.300 0.182 0.000 1.265 160 I CB 1.339 39.411 38.000 0.119 0.000 1.387 160 I HN 0.468 nan 8.210 nan 0.000 0.475 161 M N 7.744 127.236 119.600 -0.181 0.000 2.125 161 M HA 0.473 4.961 4.480 0.014 0.000 0.321 161 M C -1.027 174.950 176.300 -0.537 0.000 0.983 161 M CA -0.314 54.531 55.300 -0.759 0.000 0.934 161 M CB 1.612 33.396 32.600 -1.360 0.000 1.542 161 M HN 0.361 nan 8.290 nan 0.000 0.424 162 L N 3.277 124.274 121.223 -0.377 0.000 2.295 162 L HA 0.825 5.173 4.340 0.014 0.000 0.281 162 L C 0.212 177.183 176.870 0.169 0.000 1.018 162 L CA -0.604 54.183 54.840 -0.088 0.000 0.841 162 L CB 1.167 43.144 42.059 -0.137 0.000 1.218 162 L HN 0.819 nan 8.230 nan 0.000 0.424 163 G N 0.985 109.936 108.800 0.252 0.000 2.563 163 G HA2 0.735 4.703 3.960 0.014 0.000 0.302 163 G HA3 0.735 4.703 3.960 0.014 0.000 0.302 163 G C -0.838 174.189 174.900 0.212 0.000 1.301 163 G CA -0.440 44.868 45.100 0.347 0.000 0.965 163 G HN 0.394 nan 8.290 nan 0.000 0.480 164 T N -1.527 113.118 114.554 0.152 0.000 2.861 164 T HA 0.715 5.073 4.350 0.014 0.000 0.287 164 T C 1.002 175.782 174.700 0.132 0.000 1.003 164 T CA 0.509 62.688 62.100 0.131 0.000 0.977 164 T CB 1.421 70.335 68.868 0.077 0.000 0.996 164 T HN 2.345 nan 8.240 nan 0.000 0.448 165 G N 3.043 111.939 108.800 0.160 0.000 2.634 165 G HA2 -0.395 3.574 3.960 0.014 0.000 0.309 165 G HA3 -0.395 3.574 3.960 0.014 0.000 0.309 165 G C 1.203 176.225 174.900 0.205 0.000 1.265 165 G CA 1.534 46.734 45.100 0.167 0.000 0.998 165 G HN 1.998 nan 8.290 nan 0.000 0.551 166 T N -0.678 114.009 114.554 0.222 0.000 3.077 166 T HA 0.194 4.553 4.350 0.014 0.000 0.269 166 T C 2.359 177.200 174.700 0.235 0.000 1.146 166 T CA 1.561 63.815 62.100 0.256 0.000 1.091 166 T CB -0.538 68.501 68.868 0.285 0.000 0.892 166 T HN 1.765 nan 8.240 nan 0.000 0.533 167 G N 1.249 110.163 108.800 0.189 0.000 2.535 167 G HA2 -0.082 3.886 3.960 0.014 0.000 0.218 167 G HA3 -0.082 3.886 3.960 0.014 0.000 0.218 167 G C 1.245 176.130 174.900 -0.025 0.000 1.122 167 G CA 0.484 45.628 45.100 0.074 0.000 0.769 167 G HN 0.550 nan 8.290 nan 0.000 0.549 168 I N 1.410 122.075 120.570 0.159 0.000 2.614 168 I HA 0.043 4.221 4.170 0.014 0.000 0.258 168 I C 2.809 178.982 176.117 0.094 0.000 1.189 168 I CA 0.674 62.128 61.300 0.256 0.000 1.462 168 I CB -0.331 37.948 38.000 0.465 0.000 1.092 168 I HN 0.181 nan 8.210 nan 0.000 0.442 169 A N 2.277 125.119 122.820 0.036 0.000 1.881 169 A HA -0.203 4.126 4.320 0.014 0.000 0.219 169 A C 0.189 177.664 177.584 -0.181 0.000 1.215 169 A CA 2.561 54.579 52.037 -0.031 0.000 0.648 169 A CB -2.484 16.516 19.000 0.000 0.000 0.832 169 A HN 0.457 nan 8.150 nan 0.000 0.455 170 P HA -0.120 nan 4.420 nan 0.000 0.220 170 P C 0.991 177.971 177.300 -0.534 0.000 1.148 170 P CA 1.016 63.829 63.100 -0.478 0.000 0.803 170 P CB -0.239 31.064 31.700 -0.663 0.000 0.782 171 F N 0.613 120.375 119.950 -0.313 0.000 2.293 171 F HA 0.088 4.622 4.527 0.011 0.000 0.297 171 F C 2.852 178.674 175.800 0.037 0.000 1.089 171 F CA 0.222 58.053 58.000 -0.283 0.000 1.377 171 F CB -1.456 37.435 39.000 -0.182 0.000 1.051 171 F HN -0.127 nan 8.300 nan 0.000 0.511 172 R N -0.055 120.594 120.500 0.249 0.000 2.075 172 R HA -0.138 4.210 4.340 0.014 0.000 0.232 172 R C 2.530 178.953 176.300 0.204 0.000 1.126 172 R CA 1.446 57.717 56.100 0.285 0.000 0.963 172 R CB -0.460 29.796 30.300 -0.074 0.000 0.858 172 R HN 0.206 nan 8.270 nan 0.000 0.435 173 S N -0.183 115.571 115.700 0.089 0.000 2.353 173 S HA -0.146 4.332 4.470 0.014 0.000 0.222 173 S C 1.716 176.495 174.600 0.298 0.000 1.035 173 S CA 1.255 59.534 58.200 0.133 0.000 1.025 173 S CB -0.340 62.930 63.200 0.117 0.000 0.902 173 S HN 0.357 nan 8.310 nan 0.000 0.440 174 F N 1.802 121.766 119.950 0.023 0.000 2.069 174 F HA -0.026 4.508 4.527 0.011 0.000 0.298 174 F C 2.211 177.969 175.800 -0.070 0.000 1.113 174 F CA 0.907 58.872 58.000 -0.059 0.000 1.214 174 F CB -1.139 37.816 39.000 -0.074 0.000 0.978 174 F HN 0.206 nan 8.300 nan 0.000 0.474 175 L N -2.467 118.907 121.223 0.251 0.000 2.131 175 L HA -0.234 4.115 4.340 0.014 0.000 0.210 175 L C 2.335 179.222 176.870 0.028 0.000 1.092 175 L CA 1.046 55.942 54.840 0.093 0.000 0.759 175 L CB -0.728 41.437 42.059 0.175 0.000 0.903 175 L HN 0.183 nan 8.230 nan 0.000 0.435 176 W N 0.664 121.942 121.300 -0.037 0.000 2.358 176 W HA -0.175 4.472 4.660 -0.021 0.000 0.303 176 W C 2.771 179.321 176.519 0.051 0.000 1.208 176 W CA 1.349 58.715 57.345 0.035 0.000 1.274 176 W CB -0.225 29.343 29.460 0.180 0.000 1.138 176 W HN 0.037 nan 8.180 nan 0.000 0.515 177 K N -0.223 120.323 120.400 0.243 0.000 2.057 177 K HA -0.183 4.145 4.320 0.014 0.000 0.206 177 K C 1.966 178.611 176.600 0.075 0.000 1.050 177 K CA 1.689 58.079 56.287 0.171 0.000 0.935 177 K CB -0.378 32.133 32.500 0.018 0.000 0.715 177 K HN 0.075 nan 8.250 nan 0.000 0.439 178 M N -0.633 118.872 119.600 -0.158 0.000 2.132 178 M HA -0.102 4.386 4.480 0.014 0.000 0.263 178 M C 1.270 177.193 176.300 -0.629 0.000 1.065 178 M CA 1.629 56.643 55.300 -0.477 0.000 1.122 178 M CB -0.001 31.923 32.600 -1.127 0.000 1.365 178 M HN 0.088 nan 8.290 nan 0.000 0.411 179 F N -2.642 117.180 119.950 -0.214 0.000 2.717 179 F HA 0.185 4.719 4.527 0.011 0.000 0.297 179 F C 1.312 176.996 175.800 -0.193 0.000 1.113 179 F CA 0.080 57.910 58.000 -0.284 0.000 1.319 179 F CB 0.153 38.823 39.000 -0.549 0.000 1.097 179 F HN -0.045 nan 8.300 nan 0.000 0.595 180 F N -0.015 119.944 119.950 0.014 0.000 2.653 180 F HA 0.238 4.788 4.527 0.037 0.000 0.288 180 F C 0.854 176.636 175.800 -0.029 0.000 1.121 180 F CA -0.612 57.340 58.000 -0.081 0.000 1.384 180 F CB -0.490 38.333 39.000 -0.296 0.000 1.115 180 F HN -0.218 nan 8.300 nan 0.000 0.599 181 E N 0.809 121.135 120.200 0.209 0.000 2.283 181 E HA 0.327 4.685 4.350 0.014 0.000 0.271 181 E C -0.510 176.087 176.600 -0.005 0.000 1.031 181 E CA -0.779 55.674 56.400 0.087 0.000 0.868 181 E CB 1.323 31.109 29.700 0.144 0.000 1.094 181 E HN -0.267 nan 8.360 nan 0.000 0.401 182 K N 2.518 122.816 120.400 -0.169 0.000 2.293 182 K HA 0.215 4.543 4.320 0.014 0.000 0.267 182 K C -1.531 174.877 176.600 -0.320 0.000 1.010 182 K CA -0.326 55.878 56.287 -0.138 0.000 0.875 182 K CB 0.465 32.917 32.500 -0.080 0.000 1.106 182 K HN 0.446 nan 8.250 nan 0.000 0.450 183 H N 2.969 122.081 119.070 0.071 0.000 2.600 183 H HA 0.193 4.757 4.556 0.013 0.000 0.357 183 H C 0.014 175.376 175.328 0.058 0.000 1.106 183 H CA -0.499 55.592 56.048 0.073 0.000 1.193 183 H CB 2.117 31.948 29.762 0.115 0.000 1.594 183 H HN 0.716 nan 8.280 nan 0.000 0.526 184 E N 0.832 121.131 120.200 0.164 0.000 2.106 184 E HA -0.150 4.208 4.350 0.014 0.000 0.192 184 E C 0.318 176.976 176.600 0.097 0.000 0.984 184 E CA 1.375 57.833 56.400 0.097 0.000 0.806 184 E CB 0.248 29.990 29.700 0.070 0.000 0.750 184 E HN 0.554 nan 8.360 nan 0.000 0.458 185 D N -1.203 119.273 120.400 0.126 0.000 2.402 185 D HA -0.039 4.610 4.640 0.014 0.000 0.216 185 D C -0.576 175.829 176.300 0.176 0.000 1.128 185 D CA -0.373 53.690 54.000 0.105 0.000 0.833 185 D CB -0.183 40.656 40.800 0.065 0.000 0.971 185 D HN 0.089 nan 8.370 nan 0.000 0.503 186 Y N 0.639 120.960 120.300 0.035 0.000 2.287 186 Y HA 0.310 4.867 4.550 0.012 0.000 0.321 186 Y C -1.741 174.193 175.900 0.056 0.000 1.173 186 Y CA -0.751 57.359 58.100 0.017 0.000 1.124 186 Y CB 1.423 39.855 38.460 -0.047 0.000 1.201 186 Y HN -0.068 nan 8.280 nan 0.000 0.421 187 Q N 7.416 126.972 119.800 -0.406 0.000 2.490 187 Q HA 0.301 4.650 4.340 0.014 0.000 0.255 187 Q C -1.692 174.026 176.000 -0.470 0.000 0.997 187 Q CA -0.830 54.786 55.803 -0.311 0.000 0.709 187 Q CB 0.831 29.481 28.738 -0.147 0.000 1.255 187 Q HN 0.671 nan 8.270 nan 0.000 0.486 188 F N 3.673 123.203 119.950 -0.700 0.000 2.543 188 F HA 0.171 4.707 4.527 0.015 0.000 0.375 188 F C 0.323 175.961 175.800 -0.269 0.000 1.075 188 F CA 0.670 58.335 58.000 -0.559 0.000 1.225 188 F CB 0.637 39.323 39.000 -0.524 0.000 1.099 188 F HN 0.640 nan 8.300 nan 0.000 0.561 189 N N 3.248 121.391 118.700 -0.928 0.000 2.390 189 N HA 0.240 4.988 4.740 0.014 0.000 0.259 189 N C 0.144 175.218 175.510 -0.726 0.000 1.395 189 N CA 0.285 52.963 53.050 -0.619 0.000 0.852 189 N CB 0.256 38.554 38.487 -0.315 0.000 1.371 189 N HN 0.699 nan 8.380 nan 0.000 0.491 190 G N -0.088 107.841 108.800 -1.452 0.000 2.773 190 G HA2 0.464 4.433 3.960 0.014 0.000 0.186 190 G HA3 0.464 4.433 3.960 0.014 0.000 0.186 190 G C -1.111 173.640 174.900 -0.248 0.000 1.411 190 G CA -0.297 44.379 45.100 -0.707 0.000 1.054 190 G HN 0.186 nan 8.290 nan 0.000 0.579 191 L N 0.112 121.456 121.223 0.203 0.000 2.372 191 L HA 0.777 5.125 4.340 0.014 0.000 0.274 191 L C -0.039 177.169 176.870 0.563 0.000 0.988 191 L CA -0.776 54.275 54.840 0.350 0.000 0.833 191 L CB 1.214 43.384 42.059 0.186 0.000 1.236 191 L HN 0.635 nan 8.230 nan 0.000 0.410 192 A N 4.722 127.933 122.820 0.651 0.000 2.276 192 A HA 0.648 4.976 4.320 0.014 0.000 0.316 192 A C -1.685 176.170 177.584 0.453 0.000 1.229 192 A CA -0.431 51.934 52.037 0.545 0.000 0.851 192 A CB 0.541 19.875 19.000 0.557 0.000 1.165 192 A HN 0.737 nan 8.150 nan 0.000 0.513 193 W N 4.336 125.713 121.300 0.128 0.000 2.499 193 W HA 0.530 5.197 4.660 0.012 0.000 0.320 193 W C -1.973 174.449 176.519 -0.161 0.000 1.010 193 W CA -1.480 55.802 57.345 -0.104 0.000 1.267 193 W CB 1.518 30.945 29.460 -0.054 0.000 1.316 193 W HN 0.538 nan 8.180 nan 0.000 0.431 194 L N 6.720 127.971 121.223 0.048 0.000 2.282 194 L HA 0.604 4.953 4.340 0.014 0.000 0.288 194 L C -1.604 175.048 176.870 -0.363 0.000 1.033 194 L CA -0.147 54.599 54.840 -0.156 0.000 0.807 194 L CB 0.574 42.514 42.059 -0.198 0.000 1.209 194 L HN 0.165 nan 8.230 nan 0.000 0.423 195 F N 6.137 125.941 119.950 -0.244 0.000 2.449 195 F HA 0.564 5.100 4.527 0.015 0.000 0.342 195 F C -0.552 175.179 175.800 -0.114 0.000 1.127 195 F CA -0.559 57.319 58.000 -0.203 0.000 0.975 195 F CB 1.816 40.685 39.000 -0.218 0.000 1.146 195 F HN 0.338 nan 8.300 nan 0.000 0.444 196 L N 3.621 124.894 121.223 0.083 0.000 2.349 196 L HA 0.848 5.196 4.340 0.014 0.000 0.278 196 L C -0.379 176.656 176.870 0.274 0.000 0.996 196 L CA -0.271 54.692 54.840 0.205 0.000 0.825 196 L CB 1.562 43.789 42.059 0.280 0.000 1.243 196 L HN 0.575 nan 8.230 nan 0.000 0.412 197 G N 4.783 113.724 108.800 0.235 0.000 2.335 197 G HA2 0.616 4.584 3.960 0.014 0.000 0.316 197 G HA3 0.616 4.584 3.960 0.014 0.000 0.316 197 G C -1.099 173.920 174.900 0.198 0.000 1.129 197 G CA -0.135 45.095 45.100 0.217 0.000 0.899 197 G HN 0.975 nan 8.290 nan 0.000 0.448 198 V N 0.308 120.330 119.914 0.180 0.000 3.114 198 V HA 0.729 4.857 4.120 0.014 0.000 0.308 198 V C -2.099 174.060 176.094 0.108 0.000 1.168 198 V CA -2.047 60.337 62.300 0.140 0.000 1.015 198 V CB 2.449 34.347 31.823 0.124 0.000 1.050 198 V HN 0.448 nan 8.190 nan 0.000 0.433 199 P HA 0.049 nan 4.420 nan 0.000 0.218 199 P C 0.549 177.872 177.300 0.037 0.000 1.152 199 P CA 1.715 64.855 63.100 0.067 0.000 0.826 199 P CB 0.204 31.946 31.700 0.070 0.000 0.790 200 T N -5.403 109.169 114.554 0.029 0.000 2.865 200 T HA 0.418 4.776 4.350 0.014 0.000 0.294 200 T C 0.984 175.677 174.700 -0.010 0.000 1.119 200 T CA -0.465 61.640 62.100 0.008 0.000 1.007 200 T CB 1.298 70.168 68.868 0.004 0.000 1.225 200 T HN -0.283 nan 8.240 nan 0.000 0.515 201 S N 0.665 116.348 115.700 -0.027 0.000 2.423 201 S HA -0.066 4.412 4.470 0.014 0.000 0.231 201 S C 2.163 176.724 174.600 -0.066 0.000 1.014 201 S CA 1.348 59.513 58.200 -0.058 0.000 0.965 201 S CB -0.555 62.612 63.200 -0.054 0.000 0.785 201 S HN 0.924 nan 8.310 nan 0.000 0.495 202 S N 0.730 116.403 115.700 -0.046 0.000 2.515 202 S HA 0.102 4.580 4.470 0.014 0.000 0.231 202 S C 1.380 175.949 174.600 -0.052 0.000 0.987 202 S CA 0.474 58.644 58.200 -0.051 0.000 0.936 202 S CB -0.129 63.049 63.200 -0.037 0.000 0.766 202 S HN 0.285 nan 8.310 nan 0.000 0.528 203 S N 0.885 116.565 115.700 -0.034 0.000 2.540 203 S HA 0.393 4.871 4.470 0.014 0.000 0.218 203 S C 0.373 174.963 174.600 -0.017 0.000 0.977 203 S CA -0.433 57.758 58.200 -0.015 0.000 0.918 203 S CB -0.219 62.995 63.200 0.023 0.000 0.806 203 S HN 0.434 nan 8.310 nan 0.000 0.496 204 L N 2.383 123.569 121.223 -0.061 0.000 2.490 204 L HA 0.219 4.567 4.340 0.014 0.000 0.274 204 L C -0.403 176.432 176.870 -0.059 0.000 1.201 204 L CA 0.220 55.010 54.840 -0.083 0.000 0.869 204 L CB 0.344 42.256 42.059 -0.245 0.000 1.123 204 L HN 0.133 nan 8.230 nan 0.000 0.484 205 L N 4.303 125.555 121.223 0.049 0.000 2.341 205 L HA 0.308 4.656 4.340 0.014 0.000 0.278 205 L C -0.497 176.460 176.870 0.144 0.000 1.005 205 L CA -0.864 53.940 54.840 -0.060 0.000 0.818 205 L CB 1.079 43.135 42.059 -0.005 0.000 1.259 205 L HN 0.541 nan 8.230 nan 0.000 0.418 206 Y N 0.560 120.897 120.300 0.062 0.000 3.978 206 Y HA -0.349 4.200 4.550 -0.002 0.000 0.219 206 Y C 1.777 177.625 175.900 -0.087 0.000 1.153 206 Y CA 1.056 59.097 58.100 -0.097 0.000 1.718 206 Y CB -1.791 36.496 38.460 -0.288 0.000 1.541 206 Y HN 0.650 nan 8.280 nan 0.000 0.640 207 K N 0.965 121.487 120.400 0.203 0.000 2.074 207 K HA -0.287 4.041 4.320 0.014 0.000 0.209 207 K C 1.997 178.735 176.600 0.229 0.000 1.048 207 K CA 1.954 58.428 56.287 0.312 0.000 0.926 207 K CB -0.176 32.334 32.500 0.017 0.000 0.713 207 K HN 0.654 nan 8.250 nan 0.000 0.444 208 E N 0.460 120.721 120.200 0.101 0.000 2.097 208 E HA -0.255 4.103 4.350 0.014 0.000 0.196 208 E C 1.652 178.307 176.600 0.092 0.000 1.000 208 E CA 1.669 58.118 56.400 0.083 0.000 0.804 208 E CB 0.062 29.786 29.700 0.040 0.000 0.740 208 E HN 0.433 nan 8.360 nan 0.000 0.454 209 E N -0.586 119.634 120.200 0.032 0.000 2.047 209 E HA -0.167 4.191 4.350 0.014 0.000 0.191 209 E C 1.930 178.575 176.600 0.074 0.000 0.987 209 E CA 1.177 57.589 56.400 0.020 0.000 0.799 209 E CB -0.175 29.486 29.700 -0.065 0.000 0.752 209 E HN 0.296 nan 8.360 nan 0.000 0.449 210 F N 1.587 121.725 119.950 0.313 0.000 2.234 210 F HA -0.105 4.443 4.527 0.036 0.000 0.299 210 F C 2.314 178.295 175.800 0.303 0.000 1.087 210 F CA 0.801 58.997 58.000 0.327 0.000 1.340 210 F CB -0.376 38.894 39.000 0.450 0.000 1.031 210 F HN -0.067 nan 8.300 nan 0.000 0.500 211 E N 0.684 121.120 120.200 0.394 0.000 2.150 211 E HA -0.152 4.206 4.350 0.014 0.000 0.193 211 E C 2.055 178.764 176.600 0.182 0.000 0.985 211 E CA 0.858 57.414 56.400 0.259 0.000 0.814 211 E CB -0.334 29.485 29.700 0.199 0.000 0.752 211 E HN 0.439 nan 8.360 nan 0.000 0.466 212 K N 0.180 120.685 120.400 0.176 0.000 2.057 212 K HA -0.010 4.319 4.320 0.014 0.000 0.206 212 K C 2.282 178.967 176.600 0.141 0.000 1.050 212 K CA 1.148 57.525 56.287 0.150 0.000 0.935 212 K CB -0.125 32.475 32.500 0.166 0.000 0.715 212 K HN 0.086 nan 8.250 nan 0.000 0.439 213 M N 0.658 120.310 119.600 0.086 0.000 2.117 213 M HA -0.167 4.321 4.480 0.014 0.000 0.262 213 M C 2.198 178.426 176.300 -0.121 0.000 1.065 213 M CA 1.350 56.525 55.300 -0.209 0.000 1.114 213 M CB -0.169 32.056 32.600 -0.625 0.000 1.361 213 M HN -0.093 nan 8.290 nan 0.000 0.408 214 K N 0.952 121.439 120.400 0.145 0.000 2.097 214 K HA -0.187 4.141 4.320 0.014 0.000 0.206 214 K C 1.693 178.302 176.600 0.015 0.000 1.049 214 K CA 1.641 57.999 56.287 0.118 0.000 0.933 214 K CB -0.175 32.374 32.500 0.083 0.000 0.717 214 K HN 0.393 nan 8.250 nan 0.000 0.442 215 E N -0.120 120.100 120.200 0.032 0.000 2.152 215 E HA -0.150 4.208 4.350 0.014 0.000 0.192 215 E C 1.769 178.375 176.600 0.011 0.000 0.983 215 E CA 0.861 57.273 56.400 0.019 0.000 0.818 215 E CB 0.020 29.741 29.700 0.033 0.000 0.758 215 E HN 0.288 nan 8.360 nan 0.000 0.467 216 K N -0.313 120.093 120.400 0.010 0.000 2.116 216 K HA 0.034 4.362 4.320 0.014 0.000 0.203 216 K C 0.077 176.681 176.600 0.008 0.000 1.052 216 K CA 1.093 57.394 56.287 0.024 0.000 0.952 216 K CB 0.234 32.774 32.500 0.067 0.000 0.729 216 K HN 0.075 nan 8.250 nan 0.000 0.446 217 A N 1.478 124.262 122.820 -0.060 0.000 3.317 217 A HA 0.287 4.615 4.320 0.014 0.000 0.307 217 A C -2.185 175.363 177.584 -0.061 0.000 1.003 217 A CA -1.072 50.943 52.037 -0.038 0.000 0.882 217 A CB 0.818 19.815 19.000 -0.004 0.000 1.136 217 A HN 0.117 nan 8.150 nan 0.000 0.488 218 P HA -0.185 nan 4.420 nan 0.000 0.218 218 P C 0.549 177.807 177.300 -0.070 0.000 1.148 218 P CA 1.502 64.566 63.100 -0.059 0.000 0.822 218 P CB 0.408 32.080 31.700 -0.046 0.000 0.784 219 E N -0.770 119.409 120.200 -0.036 0.000 2.474 219 E HA 0.015 4.374 4.350 0.014 0.000 0.194 219 E C 0.965 177.564 176.600 -0.002 0.000 1.041 219 E CA 0.374 56.751 56.400 -0.038 0.000 0.874 219 E CB -0.435 29.250 29.700 -0.026 0.000 0.914 219 E HN 0.401 nan 8.360 nan 0.000 0.498 220 N N -0.616 118.127 118.700 0.072 0.000 2.184 220 N HA 0.140 4.888 4.740 0.014 0.000 0.206 220 N C -0.970 174.767 175.510 0.378 0.000 1.151 220 N CA -0.096 53.094 53.050 0.234 0.000 0.878 220 N CB 0.712 39.433 38.487 0.391 0.000 1.014 220 N HN -0.025 nan 8.380 nan 0.000 0.512 221 F N 1.413 121.290 119.950 -0.123 0.000 2.539 221 F HA 0.513 5.047 4.527 0.013 0.000 0.318 221 F C -1.022 174.580 175.800 -0.330 0.000 1.135 221 F CA -1.148 56.704 58.000 -0.247 0.000 0.915 221 F CB 1.139 39.741 39.000 -0.664 0.000 1.176 221 F HN -0.300 nan 8.300 nan 0.000 0.440 222 R N 5.223 125.209 120.500 -0.857 0.000 2.562 222 R HA 0.730 5.078 4.340 0.014 0.000 0.298 222 R C -1.895 173.631 176.300 -1.289 0.000 0.961 222 R CA -1.218 54.201 56.100 -1.135 0.000 0.881 222 R CB 2.330 31.608 30.300 -1.704 0.000 1.159 222 R HN 0.605 nan 8.270 nan 0.000 0.450 223 L N 2.390 122.986 121.223 -1.044 0.000 2.406 223 L HA 0.475 4.824 4.340 0.014 0.000 0.272 223 L C -1.553 174.907 176.870 -0.683 0.000 0.980 223 L CA -0.126 54.158 54.840 -0.927 0.000 0.831 223 L CB 1.898 43.452 42.059 -0.841 0.000 1.253 223 L HN 0.567 nan 8.230 nan 0.000 0.406 224 D N 4.900 124.849 120.400 -0.750 0.000 2.863 224 D HA 0.368 5.017 4.640 0.014 0.000 0.245 224 D C -1.259 174.746 176.300 -0.492 0.000 1.211 224 D CA 0.016 53.712 54.000 -0.508 0.000 0.888 224 D CB 1.777 42.324 40.800 -0.423 0.000 1.483 224 D HN 0.217 nan 8.370 nan 0.000 0.533 225 F N 0.958 120.925 119.950 0.027 0.000 2.458 225 F HA 0.588 5.122 4.527 0.011 0.000 0.330 225 F C 0.596 176.461 175.800 0.108 0.000 1.082 225 F CA -0.871 57.174 58.000 0.074 0.000 0.995 225 F CB 1.730 40.774 39.000 0.073 0.000 1.170 225 F HN 0.270 nan 8.300 nan 0.000 0.478 226 A N 2.222 125.232 122.820 0.315 0.000 2.483 226 A HA 0.630 4.959 4.320 0.014 0.000 0.308 226 A C -1.365 176.320 177.584 0.169 0.000 1.291 226 A CA -0.543 51.624 52.037 0.216 0.000 0.774 226 A CB 0.222 19.349 19.000 0.212 0.000 1.134 226 A HN 0.503 nan 8.150 nan 0.000 0.471 227 V N 3.621 123.607 119.914 0.119 0.000 2.299 227 V HA 0.093 4.221 4.120 0.014 0.000 0.255 227 V C 1.658 177.756 176.094 0.006 0.000 1.100 227 V CA 0.601 62.941 62.300 0.067 0.000 0.938 227 V CB 0.018 31.868 31.823 0.044 0.000 1.139 227 V HN 1.070 nan 8.190 nan 0.000 0.490 228 S N 4.608 120.300 115.700 -0.013 0.000 2.400 228 S HA -0.187 4.291 4.470 0.014 0.000 0.232 228 S C 1.596 176.101 174.600 -0.158 0.000 1.025 228 S CA 1.024 59.131 58.200 -0.156 0.000 0.993 228 S CB -0.255 62.849 63.200 -0.161 0.000 0.808 228 S HN 0.731 nan 8.310 nan 0.000 0.478 229 R N 0.540 121.003 120.500 -0.062 0.000 2.317 229 R HA 0.324 4.673 4.340 0.014 0.000 0.208 229 R C 1.506 177.783 176.300 -0.038 0.000 0.914 229 R CA 0.472 56.544 56.100 -0.046 0.000 1.060 229 R CB 0.120 30.415 30.300 -0.009 0.000 1.015 229 R HN 0.611 nan 8.270 nan 0.000 0.498 230 E N -0.076 120.102 120.200 -0.038 0.000 2.629 230 E HA 0.053 4.412 4.350 0.014 0.000 0.197 230 E C -0.061 176.523 176.600 -0.027 0.000 0.955 230 E CA -0.015 56.370 56.400 -0.025 0.000 1.191 230 E CB 0.517 30.210 29.700 -0.012 0.000 1.175 230 E HN 0.156 nan 8.360 nan 0.000 0.501 231 Q N 1.399 121.185 119.800 -0.024 0.000 2.312 231 Q HA 0.393 4.741 4.340 0.014 0.000 0.236 231 Q C -0.386 175.589 176.000 -0.042 0.000 0.965 231 Q CA -0.426 55.367 55.803 -0.017 0.000 0.894 231 Q CB 2.060 30.806 28.738 0.013 0.000 1.225 231 Q HN 0.043 nan 8.270 nan 0.000 0.478 232 V N -1.800 118.096 119.914 -0.030 0.000 3.147 232 V HA 0.511 4.639 4.120 0.014 0.000 0.306 232 V C -0.869 175.211 176.094 -0.024 0.000 1.209 232 V CA -1.330 60.946 62.300 -0.040 0.000 1.023 232 V CB 1.782 33.582 31.823 -0.039 0.000 1.059 232 V HN 0.946 nan 8.190 nan 0.000 0.435 233 N N 0.180 118.865 118.700 -0.025 0.000 2.366 233 N HA 0.158 4.907 4.740 0.014 0.000 0.277 233 N C 0.800 176.298 175.510 -0.021 0.000 1.275 233 N CA 0.199 53.237 53.050 -0.020 0.000 0.964 233 N CB 0.018 38.493 38.487 -0.019 0.000 1.167 233 N HN 0.875 nan 8.380 nan 0.000 0.568 234 D N -0.834 119.553 120.400 -0.022 0.000 2.221 234 D HA -0.140 4.508 4.640 0.014 0.000 0.204 234 D C 0.575 176.865 176.300 -0.017 0.000 0.982 234 D CA 1.053 55.041 54.000 -0.020 0.000 0.857 234 D CB 0.165 40.952 40.800 -0.022 0.000 0.934 234 D HN 0.519 nan 8.370 nan 0.000 0.475 235 K N -0.901 119.489 120.400 -0.017 0.000 2.426 235 K HA 0.138 4.466 4.320 0.014 0.000 0.193 235 K C 1.210 177.802 176.600 -0.014 0.000 1.028 235 K CA 0.563 56.842 56.287 -0.015 0.000 1.047 235 K CB 0.749 33.241 32.500 -0.014 0.000 0.821 235 K HN 0.171 nan 8.250 nan 0.000 0.513 236 G N 2.021 110.811 108.800 -0.017 0.000 2.144 236 G HA2 -0.222 3.746 3.960 0.014 0.000 0.218 236 G HA3 -0.222 3.746 3.960 0.014 0.000 0.218 236 G C -0.517 174.368 174.900 -0.025 0.000 0.988 236 G CA -0.363 44.725 45.100 -0.020 0.000 0.659 236 G HN 0.324 nan 8.290 nan 0.000 0.522 237 E N 0.746 120.931 120.200 -0.025 0.000 2.331 237 E HA 0.398 4.756 4.350 0.014 0.000 0.272 237 E C 0.353 176.908 176.600 -0.075 0.000 1.036 237 E CA -0.576 55.807 56.400 -0.029 0.000 0.864 237 E CB 1.009 30.706 29.700 -0.004 0.000 1.035 237 E HN 0.271 nan 8.360 nan 0.000 0.408 238 K N 1.723 122.039 120.400 -0.140 0.000 2.524 238 K HA -0.060 4.269 4.320 0.014 0.000 0.279 238 K C 0.116 176.511 176.600 -0.341 0.000 0.993 238 K CA 0.159 56.260 56.287 -0.310 0.000 1.030 238 K CB 0.248 32.398 32.500 -0.583 0.000 0.891 238 K HN 0.284 nan 8.250 nan 0.000 0.488 239 M N 5.115 124.561 119.600 -0.256 0.000 3.237 239 M HA 0.109 4.597 4.480 0.014 0.000 0.266 239 M C -1.389 174.852 176.300 -0.098 0.000 1.456 239 M CA 0.130 55.359 55.300 -0.118 0.000 1.593 239 M CB -0.539 32.044 32.600 -0.028 0.000 1.129 239 M HN 0.312 nan 8.290 nan 0.000 0.547 240 Y N 1.049 121.373 120.300 0.040 0.000 2.260 240 Y HA 0.154 4.712 4.550 0.013 0.000 0.339 240 Y C 1.559 177.486 175.900 0.046 0.000 1.317 240 Y CA -0.140 57.983 58.100 0.039 0.000 1.514 240 Y CB 0.259 38.730 38.460 0.018 0.000 1.382 240 Y HN 0.539 nan 8.280 nan 0.000 0.581 241 I N 0.839 121.549 120.570 0.234 0.000 2.208 241 I HA -0.344 3.835 4.170 0.014 0.000 0.245 241 I C 2.320 178.461 176.117 0.040 0.000 1.097 241 I CA 1.642 63.022 61.300 0.134 0.000 1.363 241 I CB -0.242 37.813 38.000 0.091 0.000 1.051 241 I HN 0.778 nan 8.210 nan 0.000 0.413 242 Q N -0.229 119.589 119.800 0.030 0.000 2.224 242 Q HA -0.169 4.179 4.340 0.014 0.000 0.203 242 Q C 1.795 177.789 176.000 -0.010 0.000 0.970 242 Q CA 2.095 57.872 55.803 -0.042 0.000 0.865 242 Q CB -1.152 27.562 28.738 -0.040 0.000 0.922 242 Q HN 0.432 nan 8.270 nan 0.000 0.445 243 T N 1.138 115.735 114.554 0.071 0.000 2.821 243 T HA -0.088 4.270 4.350 0.014 0.000 0.267 243 T C 1.784 176.518 174.700 0.055 0.000 1.046 243 T CA 1.464 63.600 62.100 0.060 0.000 1.139 243 T CB -0.104 68.812 68.868 0.080 0.000 0.871 243 T HN 0.259 nan 8.240 nan 0.000 0.454 244 R N 1.254 121.817 120.500 0.104 0.000 2.073 244 R HA 0.197 4.546 4.340 0.014 0.000 0.229 244 R C 2.284 178.729 176.300 0.241 0.000 1.120 244 R CA 1.325 57.545 56.100 0.201 0.000 0.967 244 R CB -0.638 29.856 30.300 0.323 0.000 0.862 244 R HN 0.355 nan 8.270 nan 0.000 0.436 245 M N -0.222 119.386 119.600 0.012 0.000 2.108 245 M HA -0.123 4.366 4.480 0.014 0.000 0.261 245 M C 2.204 178.486 176.300 -0.031 0.000 1.066 245 M CA 2.005 57.175 55.300 -0.218 0.000 1.107 245 M CB -0.370 31.924 32.600 -0.509 0.000 1.356 245 M HN 0.313 nan 8.290 nan 0.000 0.406 246 A N -0.131 122.665 122.820 -0.040 0.000 2.024 246 A HA -0.202 4.126 4.320 0.014 0.000 0.220 246 A C 1.926 179.498 177.584 -0.020 0.000 1.164 246 A CA 1.444 53.458 52.037 -0.039 0.000 0.643 246 A CB -0.664 18.308 19.000 -0.047 0.000 0.806 246 A HN 0.611 nan 8.150 nan 0.000 0.451 247 Q N -2.158 117.625 119.800 -0.028 0.000 2.488 247 Q HA -0.064 4.284 4.340 0.014 0.000 0.211 247 Q C -0.093 175.752 176.000 -0.258 0.000 0.967 247 Q CA 0.806 56.511 55.803 -0.164 0.000 0.926 247 Q CB -0.045 28.542 28.738 -0.251 0.000 0.992 247 Q HN 0.911 nan 8.270 nan 0.000 0.506 248 Y N -1.801 118.558 120.300 0.098 0.000 2.715 248 Y HA 0.362 4.920 4.550 0.014 0.000 0.255 248 Y C 1.365 177.315 175.900 0.083 0.000 1.139 248 Y CA -0.311 57.881 58.100 0.154 0.000 1.151 248 Y CB 0.227 38.854 38.460 0.278 0.000 1.201 248 Y HN 0.040 nan 8.280 nan 0.000 0.556 249 A N 0.638 123.539 122.820 0.135 0.000 1.869 249 A HA -0.329 3.999 4.320 0.014 0.000 0.218 249 A C 2.168 179.841 177.584 0.148 0.000 1.203 249 A CA 2.521 54.605 52.037 0.079 0.000 0.638 249 A CB -0.481 18.520 19.000 0.002 0.000 0.831 249 A HN 0.602 nan 8.150 nan 0.000 0.450 250 E N -0.544 119.746 120.200 0.150 0.000 2.038 250 E HA -0.281 4.078 4.350 0.014 0.000 0.195 250 E C 1.922 178.658 176.600 0.227 0.000 1.000 250 E CA 1.737 58.244 56.400 0.177 0.000 0.803 250 E CB -0.155 29.627 29.700 0.136 0.000 0.750 250 E HN 0.625 nan 8.360 nan 0.000 0.448 251 E N 0.761 121.118 120.200 0.262 0.000 2.051 251 E HA -0.160 4.199 4.350 0.014 0.000 0.192 251 E C 2.163 178.931 176.600 0.280 0.000 0.991 251 E CA 1.085 57.667 56.400 0.303 0.000 0.799 251 E CB -0.271 29.702 29.700 0.454 0.000 0.748 251 E HN 0.326 nan 8.360 nan 0.000 0.449 252 L N -0.396 120.965 121.223 0.230 0.000 2.056 252 L HA -0.120 4.228 4.340 0.014 0.000 0.207 252 L C 2.407 179.377 176.870 0.166 0.000 1.078 252 L CA 1.064 55.975 54.840 0.119 0.000 0.749 252 L CB -0.435 41.599 42.059 -0.042 0.000 0.901 252 L HN 0.386 nan 8.230 nan 0.000 0.433 253 W N 1.317 122.627 121.300 0.017 0.000 2.358 253 W HA -0.198 4.470 4.660 0.013 0.000 0.303 253 W C 2.234 178.781 176.519 0.045 0.000 1.208 253 W CA 1.222 58.570 57.345 0.006 0.000 1.274 253 W CB 0.141 29.584 29.460 -0.029 0.000 1.138 253 W HN 0.189 nan 8.180 nan 0.000 0.515 254 E N 0.745 120.949 120.200 0.007 0.000 2.110 254 E HA -0.188 4.170 4.350 0.014 0.000 0.193 254 E C 2.248 178.795 176.600 -0.088 0.000 0.988 254 E CA 1.218 57.572 56.400 -0.077 0.000 0.804 254 E CB -0.827 28.904 29.700 0.052 0.000 0.745 254 E HN 0.442 nan 8.360 nan 0.000 0.458 255 L N 0.245 121.470 121.223 0.004 0.000 2.093 255 L HA -0.113 4.236 4.340 0.014 0.000 0.208 255 L C 2.483 179.341 176.870 -0.020 0.000 1.085 255 L CA 0.605 55.470 54.840 0.042 0.000 0.755 255 L CB -0.354 41.794 42.059 0.148 0.000 0.904 255 L HN 0.094 nan 8.230 nan 0.000 0.435 256 L N -0.293 120.877 121.223 -0.088 0.000 2.353 256 L HA -0.190 4.158 4.340 0.014 0.000 0.220 256 L C 2.128 178.910 176.870 -0.146 0.000 1.133 256 L CA 1.113 55.903 54.840 -0.083 0.000 0.798 256 L CB -0.332 41.680 42.059 -0.077 0.000 0.922 256 L HN 0.229 nan 8.230 nan 0.000 0.445 257 K N -0.060 120.165 120.400 -0.292 0.000 2.444 257 K HA 0.056 4.384 4.320 0.014 0.000 0.193 257 K C 0.155 176.710 176.600 -0.074 0.000 1.024 257 K CA 0.182 56.351 56.287 -0.195 0.000 1.077 257 K CB 0.239 32.543 32.500 -0.328 0.000 0.833 257 K HN 0.246 nan 8.250 nan 0.000 0.517 258 K N 1.047 121.409 120.400 -0.063 0.000 2.172 258 K HA 0.065 4.394 4.320 0.014 0.000 0.276 258 K C -0.075 176.489 176.600 -0.060 0.000 1.013 258 K CA -0.406 55.859 56.287 -0.036 0.000 0.913 258 K CB 1.224 33.721 32.500 -0.005 0.000 1.055 258 K HN -0.146 nan 8.250 nan 0.000 0.461 259 D N 1.198 121.564 120.400 -0.057 0.000 2.310 259 D HA -0.136 4.512 4.640 0.014 0.000 0.212 259 D C 0.954 177.169 176.300 -0.142 0.000 0.965 259 D CA 1.057 54.997 54.000 -0.100 0.000 0.879 259 D CB 0.052 40.822 40.800 -0.050 0.000 0.921 259 D HN 0.523 nan 8.370 nan 0.000 0.510 260 N N -0.198 118.480 118.700 -0.038 0.000 2.276 260 N HA -0.038 4.710 4.740 0.014 0.000 0.212 260 N C -0.590 174.994 175.510 0.124 0.000 1.127 260 N CA 0.006 53.111 53.050 0.092 0.000 0.834 260 N CB 0.028 38.614 38.487 0.165 0.000 1.014 260 N HN -0.236 nan 8.380 nan 0.000 0.491 261 T N 1.456 115.962 114.554 -0.081 0.000 2.749 261 T HA 0.415 4.773 4.350 0.014 0.000 0.287 261 T C -1.045 173.564 174.700 -0.152 0.000 0.970 261 T CA -0.260 61.864 62.100 0.041 0.000 0.980 261 T CB 0.241 69.141 68.868 0.054 0.000 0.924 261 T HN 0.017 nan 8.240 nan 0.000 0.456 262 F N 2.354 122.413 119.950 0.182 0.000 2.467 262 F HA 0.554 5.089 4.527 0.014 0.000 0.336 262 F C 0.014 175.899 175.800 0.141 0.000 1.123 262 F CA -1.063 57.025 58.000 0.147 0.000 0.964 262 F CB 1.417 40.564 39.000 0.245 0.000 1.136 262 F HN 0.183 nan 8.300 nan 0.000 0.447 263 V N 3.860 123.829 119.914 0.091 0.000 2.483 263 V HA 0.427 4.555 4.120 0.014 0.000 0.295 263 V C -0.981 174.917 176.094 -0.328 0.000 1.035 263 V CA -1.023 61.242 62.300 -0.057 0.000 0.896 263 V CB 1.382 33.091 31.823 -0.191 0.000 0.986 263 V HN 0.538 nan 8.190 nan 0.000 0.447 264 Y N 3.543 123.753 120.300 -0.151 0.000 2.462 264 Y HA 0.715 5.275 4.550 0.016 0.000 0.346 264 Y C 0.002 175.851 175.900 -0.085 0.000 0.976 264 Y CA -0.743 57.325 58.100 -0.052 0.000 1.044 264 Y CB 2.170 40.745 38.460 0.191 0.000 1.230 264 Y HN 0.549 nan 8.280 nan 0.000 0.455 265 M N 3.987 123.647 119.600 0.101 0.000 2.263 265 M HA 0.673 5.161 4.480 0.014 0.000 0.295 265 M C -2.029 174.364 176.300 0.155 0.000 1.028 265 M CA -0.298 55.051 55.300 0.082 0.000 0.921 265 M CB 1.426 33.944 32.600 -0.137 0.000 1.601 265 M HN 0.873 nan 8.290 nan 0.000 0.440 266 C N 3.907 123.314 119.300 0.179 0.000 2.880 266 C HA 1.013 5.481 4.460 0.014 0.000 0.320 266 C C -0.016 174.941 174.990 -0.055 0.000 1.176 266 C CA 0.941 59.958 59.018 -0.001 0.000 1.390 266 C CB 1.177 28.785 27.740 -0.220 0.000 1.846 266 C HN 1.175 nan 8.230 nan 0.000 0.478 267 G N 3.820 112.457 108.800 -0.271 0.000 2.302 267 G HA2 0.212 4.180 3.960 0.014 0.000 0.264 267 G HA3 0.212 4.180 3.960 0.014 0.000 0.264 267 G C -1.765 172.651 174.900 -0.806 0.000 1.335 267 G CA -0.807 44.044 45.100 -0.414 0.000 0.982 267 G HN 0.793 nan 8.290 nan 0.000 0.473 268 L N 1.205 122.155 121.223 -0.456 0.000 2.455 268 L HA 0.280 4.628 4.340 0.014 0.000 0.272 268 L C 1.238 177.962 176.870 -0.243 0.000 1.174 268 L CA 0.175 54.808 54.840 -0.346 0.000 0.869 268 L CB 0.587 42.573 42.059 -0.122 0.000 1.130 268 L HN 0.779 nan 8.230 nan 0.000 0.474 269 K N 1.770 122.051 120.400 -0.199 0.000 2.489 269 K HA 0.242 4.570 4.320 0.014 0.000 0.278 269 K C 0.988 177.545 176.600 -0.072 0.000 1.000 269 K CA 0.987 57.212 56.287 -0.103 0.000 1.012 269 K CB 0.365 32.837 32.500 -0.048 0.000 0.903 269 K HN 0.836 nan 8.250 nan 0.000 0.485 270 G N 3.579 112.349 108.800 -0.051 0.000 2.352 270 G HA2 -0.294 3.674 3.960 0.014 0.000 0.204 270 G HA3 -0.294 3.674 3.960 0.014 0.000 0.204 270 G C 0.764 175.629 174.900 -0.058 0.000 1.004 270 G CA 0.375 45.445 45.100 -0.051 0.000 0.648 270 G HN 0.720 nan 8.290 nan 0.000 0.491 271 M N 0.188 119.753 119.600 -0.059 0.000 2.374 271 M HA 0.319 4.807 4.480 0.014 0.000 0.264 271 M C 1.772 178.063 176.300 -0.014 0.000 1.067 271 M CA 2.347 57.618 55.300 -0.049 0.000 1.103 271 M CB -0.386 32.192 32.600 -0.037 0.000 1.402 271 M HN 0.272 nan 8.290 nan 0.000 0.444 272 E N 1.172 121.381 120.200 0.014 0.000 2.110 272 E HA -0.166 4.192 4.350 0.014 0.000 0.193 272 E C 1.787 178.436 176.600 0.082 0.000 0.988 272 E CA 1.089 57.538 56.400 0.083 0.000 0.804 272 E CB 0.200 29.960 29.700 0.101 0.000 0.745 272 E HN 0.467 nan 8.360 nan 0.000 0.458 273 K N -0.346 120.071 120.400 0.028 0.000 2.026 273 K HA -0.093 4.235 4.320 0.014 0.000 0.208 273 K C 2.158 178.751 176.600 -0.011 0.000 1.048 273 K CA 1.253 57.548 56.287 0.014 0.000 0.929 273 K CB -0.999 31.491 32.500 -0.017 0.000 0.713 273 K HN 0.217 nan 8.250 nan 0.000 0.439 274 G N 1.581 110.350 108.800 -0.053 0.000 2.442 274 G HA2 -0.214 3.754 3.960 0.014 0.000 0.219 274 G HA3 -0.214 3.754 3.960 0.014 0.000 0.219 274 G C 1.717 176.586 174.900 -0.052 0.000 1.141 274 G CA 0.664 45.717 45.100 -0.078 0.000 0.763 274 G HN 0.221 nan 8.290 nan 0.000 0.554 275 I N 0.661 121.220 120.570 -0.018 0.000 2.315 275 I HA -0.105 4.074 4.170 0.014 0.000 0.248 275 I C 2.236 178.328 176.117 -0.043 0.000 1.117 275 I CA 0.962 62.254 61.300 -0.014 0.000 1.404 275 I CB -0.156 37.887 38.000 0.072 0.000 1.071 275 I HN 0.031 nan 8.210 nan 0.000 0.419 276 D N 0.943 121.365 120.400 0.037 0.000 2.117 276 D HA -0.177 4.471 4.640 0.014 0.000 0.197 276 D C 1.766 178.005 176.300 -0.101 0.000 0.987 276 D CA 1.177 55.196 54.000 0.032 0.000 0.829 276 D CB -0.288 40.618 40.800 0.178 0.000 0.961 276 D HN 0.283 nan 8.370 nan 0.000 0.460 277 D N 0.639 120.998 120.400 -0.068 0.000 2.106 277 D HA -0.150 4.498 4.640 0.014 0.000 0.191 277 D C 2.181 178.391 176.300 -0.150 0.000 0.997 277 D CA 0.401 54.350 54.000 -0.085 0.000 0.834 277 D CB -0.284 40.479 40.800 -0.062 0.000 0.956 277 D HN 0.254 nan 8.370 nan 0.000 0.448 278 I N 0.419 120.886 120.570 -0.172 0.000 2.315 278 I HA -0.224 3.954 4.170 0.014 0.000 0.248 278 I C 1.795 177.709 176.117 -0.337 0.000 1.117 278 I CA 0.878 62.053 61.300 -0.208 0.000 1.404 278 I CB 0.056 37.950 38.000 -0.177 0.000 1.071 278 I HN -0.085 nan 8.210 nan 0.000 0.419 279 M N 0.088 119.382 119.600 -0.511 0.000 2.175 279 M HA -0.109 4.379 4.480 0.014 0.000 0.264 279 M C 2.298 178.133 176.300 -0.774 0.000 1.063 279 M CA 1.189 55.935 55.300 -0.923 0.000 1.119 279 M CB -1.391 30.078 32.600 -1.884 0.000 1.377 279 M HN 0.120 nan 8.290 nan 0.000 0.415 280 V N -0.137 119.495 119.914 -0.471 0.000 2.407 280 V HA -0.234 3.894 4.120 0.014 0.000 0.248 280 V C 2.441 178.408 176.094 -0.211 0.000 1.055 280 V CA 1.837 64.039 62.300 -0.163 0.000 1.049 280 V CB -0.797 31.002 31.823 -0.040 0.000 0.662 280 V HN 0.430 nan 8.190 nan 0.000 0.455 281 S N -0.218 115.335 115.700 -0.245 0.000 2.357 281 S HA -0.100 4.378 4.470 0.014 0.000 0.221 281 S C 1.869 176.267 174.600 -0.337 0.000 1.031 281 S CA 1.144 59.205 58.200 -0.232 0.000 0.982 281 S CB -0.318 62.772 63.200 -0.184 0.000 0.853 281 S HN 0.340 nan 8.310 nan 0.000 0.458 282 L N 1.756 122.714 121.223 -0.441 0.000 1.989 282 L HA -0.120 4.229 4.340 0.014 0.000 0.211 282 L C 2.611 178.837 176.870 -1.072 0.000 1.071 282 L CA 1.915 56.375 54.840 -0.633 0.000 0.749 282 L CB -1.004 40.716 42.059 -0.565 0.000 0.890 282 L HN 0.311 nan 8.230 nan 0.000 0.431 283 A N -1.044 121.111 122.820 -1.109 0.000 1.902 283 A HA -0.152 4.176 4.320 0.014 0.000 0.217 283 A C 2.468 179.726 177.584 -0.543 0.000 1.181 283 A CA 1.776 53.150 52.037 -1.105 0.000 0.623 283 A CB -1.063 17.692 19.000 -0.408 0.000 0.818 283 A HN 0.432 nan 8.150 nan 0.000 0.443 284 A N -0.250 122.360 122.820 -0.350 0.000 1.917 284 A HA -0.211 4.117 4.320 0.014 0.000 0.219 284 A C 1.991 179.450 177.584 -0.207 0.000 1.182 284 A CA 2.321 54.233 52.037 -0.209 0.000 0.633 284 A CB -0.425 18.481 19.000 -0.156 0.000 0.819 284 A HN 0.378 nan 8.150 nan 0.000 0.448 285 K N -0.226 120.013 120.400 -0.268 0.000 2.280 285 K HA -0.094 4.234 4.320 0.014 0.000 0.202 285 K C 1.036 177.531 176.600 -0.175 0.000 1.047 285 K CA 1.382 57.546 56.287 -0.205 0.000 0.942 285 K CB -0.261 32.107 32.500 -0.219 0.000 0.739 285 K HN 0.512 nan 8.250 nan 0.000 0.457 286 D N -1.128 119.128 120.400 -0.239 0.000 2.368 286 D HA 0.128 4.776 4.640 0.014 0.000 0.218 286 D C 0.322 176.596 176.300 -0.043 0.000 1.112 286 D CA 0.428 54.371 54.000 -0.095 0.000 0.834 286 D CB 0.142 40.939 40.800 -0.005 0.000 0.953 286 D HN 0.216 nan 8.370 nan 0.000 0.505 287 G N 0.847 109.600 108.800 -0.079 0.000 2.198 287 G HA2 -0.271 3.697 3.960 0.014 0.000 0.260 287 G HA3 -0.271 3.697 3.960 0.014 0.000 0.260 287 G C 0.210 175.094 174.900 -0.026 0.000 1.025 287 G CA 0.403 45.477 45.100 -0.043 0.000 0.769 287 G HN 0.406 nan 8.290 nan 0.000 0.507 288 I N -0.106 120.434 120.570 -0.050 0.000 2.530 288 I HA 0.336 4.514 4.170 0.014 0.000 0.297 288 I C -0.479 175.641 176.117 0.004 0.000 1.011 288 I CA -1.028 60.268 61.300 -0.006 0.000 1.107 288 I CB 1.871 39.886 38.000 0.025 0.000 1.285 288 I HN 0.053 nan 8.210 nan 0.000 0.436 289 D N 5.301 125.729 120.400 0.046 0.000 2.365 289 D HA -0.020 4.628 4.640 0.014 0.000 0.237 289 D C 0.773 177.145 176.300 0.119 0.000 1.190 289 D CA -0.187 53.847 54.000 0.058 0.000 0.867 289 D CB 0.662 41.478 40.800 0.026 0.000 1.050 289 D HN 0.569 nan 8.370 nan 0.000 0.491 290 W N 5.414 126.692 121.300 -0.037 0.000 2.321 290 W HA -0.247 4.421 4.660 0.013 0.000 0.306 290 W C 0.914 177.421 176.519 -0.019 0.000 1.217 290 W CA 0.462 57.802 57.345 -0.008 0.000 1.257 290 W CB 0.073 29.484 29.460 -0.081 0.000 1.145 290 W HN 0.368 nan 8.180 nan 0.000 0.509 291 I N 1.282 121.725 120.570 -0.212 0.000 2.151 291 I HA -0.298 3.880 4.170 0.014 0.000 0.243 291 I C 2.292 178.195 176.117 -0.356 0.000 1.080 291 I CA 2.068 63.168 61.300 -0.333 0.000 1.339 291 I CB -1.767 36.159 38.000 -0.124 0.000 1.039 291 I HN 0.041 nan 8.210 nan 0.000 0.409 292 E N 0.276 120.355 120.200 -0.202 0.000 2.072 292 E HA -0.236 4.122 4.350 0.014 0.000 0.190 292 E C 2.241 178.723 176.600 -0.196 0.000 0.982 292 E CA 1.052 57.358 56.400 -0.158 0.000 0.803 292 E CB -0.474 29.190 29.700 -0.059 0.000 0.755 292 E HN 0.427 nan 8.360 nan 0.000 0.453 293 Y N 1.175 121.285 120.300 -0.317 0.000 2.224 293 Y HA -0.156 4.402 4.550 0.013 0.000 0.289 293 Y C 2.148 177.704 175.900 -0.574 0.000 1.146 293 Y CA 2.065 59.979 58.100 -0.310 0.000 1.182 293 Y CB -0.098 38.302 38.460 -0.099 0.000 0.983 293 Y HN -0.014 nan 8.280 nan 0.000 0.524 294 K N 0.216 120.018 120.400 -0.995 0.000 2.057 294 K HA -0.248 4.080 4.320 0.014 0.000 0.207 294 K C 2.451 178.645 176.600 -0.677 0.000 1.049 294 K CA 1.552 57.105 56.287 -1.223 0.000 0.931 294 K CB -0.246 31.288 32.500 -1.609 0.000 0.714 294 K HN 0.284 nan 8.250 nan 0.000 0.440 295 R N 0.021 120.227 120.500 -0.489 0.000 2.091 295 R HA -0.124 4.225 4.340 0.014 0.000 0.238 295 R C 1.744 177.882 176.300 -0.271 0.000 1.136 295 R CA 2.104 58.024 56.100 -0.299 0.000 0.959 295 R CB -0.414 29.754 30.300 -0.220 0.000 0.856 295 R HN 0.163 nan 8.270 nan 0.000 0.437 296 T N 1.641 115.992 114.554 -0.337 0.000 2.708 296 T HA -0.103 4.255 4.350 0.014 0.000 0.266 296 T C 1.833 176.334 174.700 -0.331 0.000 1.037 296 T CA 1.549 63.456 62.100 -0.321 0.000 1.146 296 T CB -0.156 68.469 68.868 -0.404 0.000 0.865 296 T HN 0.177 nan 8.240 nan 0.000 0.435 297 L N 0.665 121.622 121.223 -0.445 0.000 2.046 297 L HA -0.117 4.231 4.340 0.014 0.000 0.208 297 L C 2.733 179.534 176.870 -0.115 0.000 1.077 297 L CA 1.434 56.098 54.840 -0.294 0.000 0.747 297 L CB -0.501 41.402 42.059 -0.261 0.000 0.896 297 L HN 0.223 nan 8.230 nan 0.000 0.432 298 K N 0.688 121.029 120.400 -0.099 0.000 2.063 298 K HA -0.208 4.121 4.320 0.014 0.000 0.208 298 K C 2.082 178.672 176.600 -0.016 0.000 1.048 298 K CA 1.502 57.795 56.287 0.009 0.000 0.928 298 K CB 0.067 32.562 32.500 -0.008 0.000 0.713 298 K HN 0.218 nan 8.250 nan 0.000 0.442 299 K N -0.439 119.923 120.400 -0.064 0.000 2.288 299 K HA -0.043 4.286 4.320 0.014 0.000 0.201 299 K C 1.607 178.186 176.600 -0.035 0.000 1.048 299 K CA 0.905 57.165 56.287 -0.046 0.000 0.956 299 K CB 0.123 32.584 32.500 -0.065 0.000 0.746 299 K HN 0.149 nan 8.250 nan 0.000 0.461 300 A N 0.946 123.730 122.820 -0.060 0.000 2.278 300 A HA 0.002 4.331 4.320 0.014 0.000 0.212 300 A C -0.034 177.547 177.584 -0.004 0.000 1.213 300 A CA 0.204 52.210 52.037 -0.053 0.000 0.840 300 A CB -0.210 18.721 19.000 -0.116 0.000 0.866 300 A HN 0.376 nan 8.150 nan 0.000 0.489 301 E N -1.799 118.419 120.200 0.030 0.000 3.286 301 E HA -0.273 4.085 4.350 0.014 0.000 0.292 301 E C 0.598 177.273 176.600 0.126 0.000 0.928 301 E CA 1.029 57.491 56.400 0.104 0.000 0.982 301 E CB -1.572 28.236 29.700 0.181 0.000 1.500 301 E HN 0.850 nan 8.360 nan 0.000 0.441 302 Q N -0.725 119.073 119.800 -0.004 0.000 2.319 302 Q HA 0.065 4.413 4.340 0.014 0.000 0.202 302 Q C 0.176 176.223 176.000 0.077 0.000 0.896 302 Q CA 0.173 55.926 55.803 -0.083 0.000 0.942 302 Q CB 0.588 29.181 28.738 -0.241 0.000 1.083 302 Q HN 0.340 nan 8.270 nan 0.000 0.510 303 W N 2.153 123.387 121.300 -0.110 0.000 2.517 303 W HA 0.345 5.014 4.660 0.016 0.000 0.301 303 W C -1.637 174.834 176.519 -0.080 0.000 1.002 303 W CA -0.575 56.727 57.345 -0.072 0.000 1.415 303 W CB 0.715 30.148 29.460 -0.044 0.000 1.275 303 W HN -0.051 nan 8.180 nan 0.000 0.413 304 N N 4.686 123.184 118.700 -0.337 0.000 2.444 304 N HA 0.349 5.097 4.740 0.014 0.000 0.262 304 N C -0.953 174.445 175.510 -0.186 0.000 0.974 304 N CA -0.293 52.618 53.050 -0.231 0.000 0.933 304 N CB 2.663 40.918 38.487 -0.386 0.000 1.137 304 N HN -0.010 nan 8.380 nan 0.000 0.498 305 V N 1.545 121.429 119.914 -0.051 0.000 2.540 305 V HA 0.348 4.477 4.120 0.014 0.000 0.302 305 V C -0.104 176.021 176.094 0.051 0.000 1.035 305 V CA -0.630 61.665 62.300 -0.009 0.000 0.873 305 V CB 1.919 33.769 31.823 0.046 0.000 0.992 305 V HN 0.586 nan 8.190 nan 0.000 0.428 306 E N 3.517 123.749 120.200 0.054 0.000 2.761 306 E HA 0.502 4.860 4.350 0.014 0.000 0.266 306 E C -1.040 175.594 176.600 0.057 0.000 1.097 306 E CA -0.311 56.137 56.400 0.079 0.000 0.773 306 E CB 1.379 31.135 29.700 0.093 0.000 1.453 306 E HN 0.636 nan 8.360 nan 0.000 0.388 307 V N 1.132 121.058 119.914 0.020 0.000 2.815 307 V HA 0.866 4.994 4.120 0.014 0.000 0.314 307 V C -0.796 175.279 176.094 -0.032 0.000 1.064 307 V CA -0.905 61.311 62.300 -0.139 0.000 0.952 307 V CB 0.981 32.731 31.823 -0.121 0.000 1.020 307 V HN 0.428 nan 8.190 nan 0.000 0.439 308 Y N 1.121 121.417 120.300 -0.006 0.000 2.553 308 Y HA 0.833 5.390 4.550 0.012 0.000 0.347 308 Y C -0.653 175.240 175.900 -0.011 0.000 1.019 308 Y CA -1.554 56.536 58.100 -0.016 0.000 1.032 308 Y CB 1.141 39.577 38.460 -0.041 0.000 1.284 308 Y HN 0.633 nan 8.280 nan 0.000 0.466 309 L N 0.000 121.316 121.223 0.155 0.000 2.949 309 L HA 0.000 4.348 4.340 0.014 0.000 0.249 309 L CA 0.000 54.891 54.840 0.084 0.000 0.813 309 L CB 0.000 42.089 42.059 0.049 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502