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 3h21_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGXXXXXXX XXXSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.322 176.600 -0.463 0.000 0.988 2 K CA 0.000 56.095 56.287 -0.320 0.000 0.838 2 K CB 0.000 32.246 32.500 -0.423 0.000 1.064 3 W N 3.977 125.209 121.300 -0.114 0.000 2.338 3 W HA 0.201 4.861 4.660 -0.000 0.000 0.307 3 W C 0.220 176.667 176.519 -0.121 0.000 1.167 3 W CA -0.256 56.979 57.345 -0.185 0.000 1.208 3 W CB 1.200 30.436 29.460 -0.374 0.000 1.228 3 W HN 0.243 nan 8.180 nan 0.000 0.499 4 D N 1.507 122.037 120.400 0.217 0.000 2.388 4 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 4 D C -0.414 176.059 176.300 0.288 0.000 1.133 4 D CA -0.191 53.923 54.000 0.191 0.000 0.831 4 D CB -0.671 40.218 40.800 0.148 0.000 0.962 4 D HN 0.372 nan 8.370 nan 0.000 0.502 5 Y N -2.139 118.270 120.300 0.181 0.000 2.669 5 Y HA 0.700 5.250 4.550 -0.000 0.000 0.335 5 Y C -1.190 174.766 175.900 0.094 0.000 1.116 5 Y CA -1.532 56.640 58.100 0.120 0.000 1.081 5 Y CB 1.005 39.529 38.460 0.108 0.000 1.297 5 Y HN -0.351 nan 8.280 nan 0.000 0.484 6 D N 1.340 121.856 120.400 0.194 0.000 2.198 6 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 6 D C -0.760 175.667 176.300 0.211 0.000 1.010 6 D CA -0.468 53.582 54.000 0.084 0.000 0.880 6 D CB 2.438 43.288 40.800 0.083 0.000 1.209 6 D HN 0.640 nan 8.370 nan 0.000 0.451 7 L N 2.378 123.665 121.223 0.107 0.000 2.456 7 L HA 0.089 4.429 4.340 -0.000 0.000 0.277 7 L C 0.380 177.330 176.870 0.134 0.000 1.124 7 L CA 0.122 55.057 54.840 0.159 0.000 0.880 7 L CB 0.037 42.180 42.059 0.140 0.000 1.192 7 L HN 0.079 nan 8.230 nan 0.000 0.463 8 R N 3.811 124.395 120.500 0.140 0.000 2.202 8 R HA 0.236 4.576 4.340 -0.000 0.000 0.334 8 R C -0.725 175.648 176.300 0.121 0.000 1.036 8 R CA -0.302 55.868 56.100 0.115 0.000 0.878 8 R CB 0.912 31.271 30.300 0.099 0.000 1.067 8 R HN 0.578 nan 8.270 nan 0.000 0.457 9 C N 3.277 122.660 119.300 0.138 0.000 3.273 9 C HA 0.318 4.778 4.460 -0.000 0.000 0.227 9 C C 1.459 176.598 174.990 0.249 0.000 1.409 9 C CA -0.320 58.813 59.018 0.192 0.000 1.516 9 C CB -0.417 27.430 27.740 0.178 0.000 1.853 9 C HN 1.114 nan 8.230 nan 0.000 0.472 10 G N 3.233 112.140 108.800 0.178 0.000 2.672 10 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.332 10 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.332 10 G C 1.044 175.964 174.900 0.034 0.000 1.213 10 G CA 1.184 46.360 45.100 0.127 0.000 0.980 10 G HN 0.703 nan 8.290 nan 0.000 0.548 11 E N -0.205 119.956 120.200 -0.066 0.000 2.268 11 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 11 E C 0.504 176.819 176.600 -0.476 0.000 0.995 11 E CA 1.067 57.263 56.400 -0.340 0.000 0.836 11 E CB -0.089 29.284 29.700 -0.544 0.000 0.763 11 E HN 0.633 nan 8.360 nan 0.000 0.491 12 Y N 0.577 120.879 120.300 0.004 0.000 2.487 12 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 12 Y C 0.040 175.939 175.900 -0.002 0.000 1.076 12 Y CA -1.217 56.867 58.100 -0.027 0.000 1.115 12 Y CB 1.999 40.403 38.460 -0.094 0.000 1.235 12 Y HN -0.306 nan 8.280 nan 0.000 0.468 13 T N 3.502 118.153 114.554 0.160 0.000 2.824 13 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 13 T C -0.786 173.957 174.700 0.071 0.000 0.993 13 T CA -0.726 61.434 62.100 0.101 0.000 0.967 13 T CB 0.681 69.592 68.868 0.071 0.000 0.960 13 T HN 0.386 nan 8.240 nan 0.000 0.441 14 L N 3.618 124.870 121.223 0.049 0.000 2.280 14 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 14 L C 0.432 177.266 176.870 -0.060 0.000 1.023 14 L CA -0.979 53.855 54.840 -0.010 0.000 0.819 14 L CB 0.922 42.995 42.059 0.022 0.000 1.212 14 L HN 0.555 nan 8.230 nan 0.000 0.420 15 N N 3.844 122.490 118.700 -0.090 0.000 2.442 15 N HA 0.125 4.865 4.740 -0.000 0.000 0.265 15 N C 0.505 175.904 175.510 -0.185 0.000 1.138 15 N CA -0.014 52.972 53.050 -0.107 0.000 0.956 15 N CB 1.422 39.867 38.487 -0.070 0.000 1.067 15 N HN 0.611 nan 8.380 nan 0.000 0.474 16 L N 2.964 124.058 121.223 -0.214 0.000 2.554 16 L HA 0.095 4.435 4.340 -0.000 0.000 0.226 16 L C 1.334 178.163 176.870 -0.069 0.000 1.137 16 L CA 0.230 54.888 54.840 -0.302 0.000 0.863 16 L CB -0.089 41.595 42.059 -0.625 0.000 0.985 16 L HN 0.509 nan 8.230 nan 0.000 0.451 17 N N -0.147 118.539 118.700 -0.023 0.000 2.407 17 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 17 N C 1.572 177.067 175.510 -0.025 0.000 1.079 17 N CA 0.659 53.725 53.050 0.027 0.000 0.882 17 N CB 0.422 38.930 38.487 0.034 0.000 1.106 17 N HN 0.504 nan 8.380 nan 0.000 0.461 18 E N 1.259 121.425 120.200 -0.056 0.000 2.122 18 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 18 E C 0.400 176.961 176.600 -0.066 0.000 0.977 18 E CA 0.711 57.079 56.400 -0.054 0.000 0.820 18 E CB 0.100 29.769 29.700 -0.053 0.000 0.770 18 E HN 0.226 nan 8.360 nan 0.000 0.462 19 K N 0.009 120.343 120.400 -0.110 0.000 2.555 19 K HA 0.332 4.652 4.320 -0.000 0.000 0.279 19 K C -1.158 175.345 176.600 -0.161 0.000 0.986 19 K CA -0.861 55.362 56.287 -0.107 0.000 0.880 19 K CB 1.482 33.928 32.500 -0.090 0.000 1.474 19 K HN -0.232 nan 8.250 nan 0.000 0.433 20 T N 2.158 116.647 114.554 -0.108 0.000 2.888 20 T HA 0.187 4.537 4.350 -0.000 0.000 0.301 20 T C 0.156 174.777 174.700 -0.132 0.000 1.001 20 T CA -0.245 61.781 62.100 -0.123 0.000 1.147 20 T CB -0.018 68.831 68.868 -0.032 0.000 0.931 20 T HN 0.294 nan 8.240 nan 0.000 0.541 21 L N 3.909 124.999 121.223 -0.221 0.000 2.307 21 L HA 0.465 4.805 4.340 -0.000 0.000 0.282 21 L C -0.005 176.999 176.870 0.224 0.000 1.051 21 L CA -0.958 53.818 54.840 -0.106 0.000 0.804 21 L CB 0.828 42.734 42.059 -0.255 0.000 1.197 21 L HN 0.413 nan 8.230 nan 0.000 0.431 22 I N 4.108 124.978 120.570 0.500 0.000 2.339 22 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 22 I C -0.046 176.163 176.117 0.153 0.000 0.994 22 I CA -0.272 61.158 61.300 0.217 0.000 1.191 22 I CB 1.400 39.430 38.000 0.050 0.000 1.343 22 I HN 0.702 nan 8.210 nan 0.000 0.458 23 M N 5.850 125.515 119.600 0.108 0.000 2.129 23 M HA 0.570 5.050 4.480 -0.000 0.000 0.348 23 M C -0.007 176.277 176.300 -0.026 0.000 1.116 23 M CA -0.362 54.962 55.300 0.039 0.000 1.022 23 M CB 1.289 33.908 32.600 0.031 0.000 1.599 23 M HN 0.673 nan 8.290 nan 0.000 0.449 24 G N 6.093 114.852 108.800 -0.069 0.000 2.339 24 G HA2 0.492 4.452 3.960 -0.000 0.000 0.287 24 G HA3 0.492 4.452 3.960 -0.000 0.000 0.287 24 G C -0.449 174.375 174.900 -0.126 0.000 1.163 24 G CA -0.721 44.315 45.100 -0.108 0.000 0.872 24 G HN 0.846 nan 8.290 nan 0.000 0.464 25 I N 2.280 122.761 120.570 -0.149 0.000 2.396 25 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 25 I C 0.044 176.124 176.117 -0.061 0.000 1.056 25 I CA -0.506 60.699 61.300 -0.158 0.000 1.365 25 I CB 1.310 39.085 38.000 -0.375 0.000 1.407 25 I HN 0.208 nan 8.210 nan 0.000 0.509 26 L N 8.222 129.423 121.223 -0.038 0.000 2.315 26 L HA 0.176 4.516 4.340 -0.000 0.000 0.283 26 L C 0.657 177.615 176.870 0.146 0.000 1.089 26 L CA 0.302 55.168 54.840 0.043 0.000 0.833 26 L CB 0.008 42.063 42.059 -0.007 0.000 1.170 26 L HN 0.506 nan 8.230 nan 0.000 0.442 27 N N 3.754 122.639 118.700 0.307 0.000 2.332 27 N HA -0.024 4.716 4.740 -0.000 0.000 0.274 27 N C 0.017 175.585 175.510 0.096 0.000 1.351 27 N CA 0.266 53.413 53.050 0.161 0.000 0.875 27 N CB 0.527 39.016 38.487 0.003 0.000 1.140 27 N HN 0.557 nan 8.380 nan 0.000 0.489 28 V N 0.748 120.698 119.914 0.060 0.000 2.802 28 V HA 0.167 4.287 4.120 -0.000 0.000 0.350 28 V C 0.417 176.524 176.094 0.020 0.000 1.233 28 V CA -0.705 61.616 62.300 0.036 0.000 1.337 28 V CB 0.190 32.032 31.823 0.031 0.000 1.497 28 V HN 0.295 nan 8.190 nan 0.000 0.616 29 T N 5.789 120.350 114.554 0.011 0.000 2.761 29 T HA 0.163 4.513 4.350 -0.000 0.000 0.262 29 T C -1.768 172.936 174.700 0.006 0.000 0.968 29 T CA 0.128 62.231 62.100 0.005 0.000 1.235 29 T CB -0.090 68.775 68.868 -0.005 0.000 0.925 29 T HN 0.633 nan 8.240 nan 0.000 0.545 30 P HA 0.180 nan 4.420 nan 0.000 0.268 30 P C -0.444 176.866 177.300 0.016 0.000 1.205 30 P CA -0.447 62.659 63.100 0.009 0.000 0.771 30 P CB 0.655 32.358 31.700 0.005 0.000 0.858 31 D N 1.081 121.499 120.400 0.029 0.000 2.346 31 D HA 0.094 4.734 4.640 -0.000 0.000 0.260 31 D C 0.295 176.630 176.300 0.058 0.000 1.252 31 D CA 0.555 54.590 54.000 0.058 0.000 0.895 31 D CB -0.005 40.841 40.800 0.077 0.000 1.097 31 D HN 0.134 nan 8.370 nan 0.000 0.489 32 S N 1.978 117.706 115.700 0.047 0.000 2.552 32 S HA 0.062 4.532 4.470 -0.000 0.000 0.289 32 S C 0.745 175.418 174.600 0.122 0.000 1.304 32 S CA 0.064 58.241 58.200 -0.038 0.000 1.063 32 S CB 0.156 63.282 63.200 -0.123 0.000 0.848 32 S HN 0.590 nan 8.310 nan 0.000 0.499 33 F N -0.370 119.585 119.950 0.009 0.000 2.344 33 F HA -0.227 4.300 4.527 -0.000 0.000 0.567 33 F C 1.031 176.838 175.800 0.011 0.000 0.510 33 F CA 0.733 58.739 58.000 0.010 0.000 1.451 33 F CB -1.265 37.742 39.000 0.011 0.000 2.196 33 F HN 0.517 nan 8.300 nan 0.000 0.256 34 S N 0.346 116.141 115.700 0.159 0.000 2.586 34 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 34 S C 0.689 175.320 174.600 0.052 0.000 1.281 34 S CA -0.112 58.147 58.200 0.097 0.000 1.035 34 S CB 1.376 64.625 63.200 0.082 0.000 0.962 34 S HN 0.206 nan 8.310 nan 0.000 0.512 35 D N 1.600 122.025 120.400 0.043 0.000 2.289 35 D HA 0.333 4.973 4.640 -0.000 0.000 0.207 35 D C 0.641 176.950 176.300 0.016 0.000 0.966 35 D CA 1.229 55.243 54.000 0.023 0.000 0.868 35 D CB 0.183 40.995 40.800 0.021 0.000 0.943 35 D HN 0.795 nan 8.370 nan 0.000 0.514 36 G N -2.243 106.571 108.800 0.022 0.000 2.521 36 G HA2 0.399 4.359 3.960 -0.000 0.000 0.589 36 G HA3 0.399 4.359 3.960 -0.000 0.000 0.589 36 G C 0.475 175.388 174.900 0.021 0.000 1.501 36 G CA -0.420 44.689 45.100 0.016 0.000 0.887 36 G HN 0.500 nan 8.290 nan 0.000 0.654 37 G N -0.388 108.425 108.800 0.021 0.000 2.253 37 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 37 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 37 G C 0.878 175.804 174.900 0.043 0.000 0.997 37 G CA 0.768 45.884 45.100 0.027 0.000 0.640 37 G HN 1.911 nan 8.290 nan 0.000 0.496 38 S N -0.293 115.436 115.700 0.049 0.000 2.563 38 S HA 0.286 4.756 4.470 -0.000 0.000 0.284 38 S C 0.972 175.618 174.600 0.078 0.000 1.331 38 S CA 0.314 58.559 58.200 0.076 0.000 1.047 38 S CB 0.649 63.892 63.200 0.073 0.000 0.859 38 S HN 0.581 nan 8.310 nan 0.000 0.514 39 Y N 3.700 124.011 120.300 0.018 0.000 2.165 39 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 39 Y C 2.072 177.983 175.900 0.018 0.000 1.155 39 Y CA 1.980 60.090 58.100 0.016 0.000 1.164 39 Y CB -0.242 38.225 38.460 0.011 0.000 0.978 39 Y HN 0.651 nan 8.280 nan 0.000 0.513 40 N N 0.517 119.191 118.700 -0.045 0.000 2.084 40 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 40 N C 1.704 177.136 175.510 -0.131 0.000 1.030 40 N CA 1.923 54.916 53.050 -0.096 0.000 0.849 40 N CB -0.272 38.236 38.487 0.034 0.000 1.012 40 N HN 0.754 nan 8.380 nan 0.000 0.423 41 E N 0.246 120.404 120.200 -0.071 0.000 2.072 41 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 41 E C 1.957 178.510 176.600 -0.077 0.000 0.982 41 E CA 0.870 57.238 56.400 -0.053 0.000 0.803 41 E CB -0.360 29.332 29.700 -0.013 0.000 0.755 41 E HN -0.011 nan 8.360 nan 0.000 0.453 42 V N 1.808 121.662 119.914 -0.099 0.000 2.626 42 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 42 V C 1.972 177.975 176.094 -0.151 0.000 1.067 42 V CA 2.101 64.344 62.300 -0.095 0.000 1.081 42 V CB -0.591 31.196 31.823 -0.061 0.000 0.686 42 V HN 0.293 nan 8.190 nan 0.000 0.468 43 D N 0.288 120.509 120.400 -0.298 0.000 2.137 43 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 43 D C 2.164 178.361 176.300 -0.173 0.000 0.970 43 D CA 1.196 54.992 54.000 -0.340 0.000 0.837 43 D CB -0.094 40.245 40.800 -0.769 0.000 0.981 43 D HN 0.301 nan 8.370 nan 0.000 0.475 44 A N 0.814 123.548 122.820 -0.143 0.000 1.883 44 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 44 A C 2.403 179.985 177.584 -0.003 0.000 1.186 44 A CA 2.294 54.294 52.037 -0.062 0.000 0.624 44 A CB -1.264 17.702 19.000 -0.057 0.000 0.822 44 A HN 0.334 nan 8.150 nan 0.000 0.444 45 A N -0.485 122.330 122.820 -0.008 0.000 1.873 45 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 45 A C 2.250 179.850 177.584 0.028 0.000 1.193 45 A CA 2.256 54.312 52.037 0.032 0.000 0.629 45 A CB -1.187 17.816 19.000 0.005 0.000 0.826 45 A HN 0.530 nan 8.150 nan 0.000 0.447 46 V N -0.418 119.490 119.914 -0.010 0.000 2.407 46 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 46 V C 2.628 178.725 176.094 0.005 0.000 1.055 46 V CA 2.224 64.518 62.300 -0.010 0.000 1.049 46 V CB -0.835 30.976 31.823 -0.021 0.000 0.662 46 V HN 0.506 nan 8.190 nan 0.000 0.455 47 R N -1.111 119.397 120.500 0.014 0.000 2.075 47 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 47 R C 2.423 178.771 176.300 0.080 0.000 1.126 47 R CA 1.554 57.673 56.100 0.031 0.000 0.963 47 R CB -0.451 29.861 30.300 0.019 0.000 0.858 47 R HN 0.671 nan 8.270 nan 0.000 0.435 48 H N -0.197 118.858 119.070 -0.025 0.000 2.352 48 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 48 H C 1.831 177.146 175.328 -0.022 0.000 1.097 48 H CA 1.309 57.346 56.048 -0.019 0.000 1.311 48 H CB 0.175 29.928 29.762 -0.015 0.000 1.377 48 H HN 0.288 nan 8.280 nan 0.000 0.504 49 A N 1.047 123.808 122.820 -0.098 0.000 1.933 49 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 49 A C 2.353 179.872 177.584 -0.109 0.000 1.175 49 A CA 1.598 53.542 52.037 -0.155 0.000 0.628 49 A CB -0.321 18.624 19.000 -0.091 0.000 0.814 49 A HN 0.403 nan 8.150 nan 0.000 0.444 50 K N -0.760 119.609 120.400 -0.051 0.000 2.062 50 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 50 K C 2.161 178.741 176.600 -0.035 0.000 1.051 50 K CA 1.248 57.514 56.287 -0.035 0.000 0.941 50 K CB -0.123 32.371 32.500 -0.010 0.000 0.719 50 K HN 0.665 nan 8.250 nan 0.000 0.440 51 E N 0.912 121.103 120.200 -0.014 0.000 2.038 51 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 51 E C 2.009 178.585 176.600 -0.040 0.000 1.000 51 E CA 1.422 57.822 56.400 -0.000 0.000 0.803 51 E CB 0.022 29.761 29.700 0.065 0.000 0.750 51 E HN 0.238 nan 8.360 nan 0.000 0.448 52 M N 0.242 119.782 119.600 -0.100 0.000 2.159 52 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 52 M C 2.584 178.807 176.300 -0.128 0.000 1.063 52 M CA 1.264 56.482 55.300 -0.136 0.000 1.110 52 M CB -0.360 32.100 32.600 -0.234 0.000 1.374 52 M HN 0.061 nan 8.290 nan 0.000 0.411 53 R N 0.969 121.397 120.500 -0.120 0.000 2.091 53 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 53 R C 1.107 177.351 176.300 -0.094 0.000 1.136 53 R CA 2.147 58.179 56.100 -0.113 0.000 0.959 53 R CB -0.568 29.676 30.300 -0.092 0.000 0.856 53 R HN 0.330 nan 8.270 nan 0.000 0.437 54 D N 0.519 120.879 120.400 -0.066 0.000 2.224 54 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 54 D C 1.224 177.494 176.300 -0.050 0.000 0.965 54 D CA 0.991 54.963 54.000 -0.047 0.000 0.852 54 D CB -0.051 40.733 40.800 -0.026 0.000 0.947 54 D HN 0.486 nan 8.370 nan 0.000 0.494 55 E N -0.729 119.435 120.200 -0.059 0.000 2.489 55 E HA 0.240 4.590 4.350 -0.000 0.000 0.193 55 E C 0.982 177.530 176.600 -0.087 0.000 1.057 55 E CA 0.279 56.646 56.400 -0.055 0.000 0.866 55 E CB 0.514 30.191 29.700 -0.038 0.000 0.916 55 E HN 0.260 nan 8.360 nan 0.000 0.500 56 G N 0.763 109.481 108.800 -0.136 0.000 2.175 56 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.182 56 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.182 56 G C 0.312 174.955 174.900 -0.428 0.000 1.003 56 G CA -0.246 44.720 45.100 -0.223 0.000 0.666 56 G HN 0.398 nan 8.290 nan 0.000 0.506 57 A N -0.387 122.241 122.820 -0.320 0.000 2.445 57 A HA 0.641 4.961 4.320 -0.000 0.000 0.242 57 A C 0.729 178.067 177.584 -0.409 0.000 1.075 57 A CA 1.162 53.001 52.037 -0.331 0.000 0.777 57 A CB 0.195 19.081 19.000 -0.189 0.000 1.013 57 A HN 0.637 nan 8.150 nan 0.000 0.493 58 H N 0.502 119.535 119.070 -0.062 0.000 2.885 58 H HA 0.427 4.983 4.556 -0.000 0.000 0.260 58 H C -0.466 174.798 175.328 -0.107 0.000 0.985 58 H CA 0.240 56.243 56.048 -0.076 0.000 1.210 58 H CB 0.484 30.223 29.762 -0.038 0.000 1.466 58 H HN 0.527 nan 8.280 nan 0.000 0.493 59 I N 1.206 121.783 120.570 0.012 0.000 2.802 59 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 59 I C -1.226 174.847 176.117 -0.074 0.000 1.176 59 I CA -0.946 60.327 61.300 -0.044 0.000 1.025 59 I CB 3.191 41.194 38.000 0.006 0.000 1.243 59 I HN -0.061 nan 8.210 nan 0.000 0.424 60 I N 3.033 123.549 120.570 -0.091 0.000 2.378 60 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 60 I C -0.664 175.415 176.117 -0.064 0.000 0.992 60 I CA -0.289 60.956 61.300 -0.091 0.000 1.154 60 I CB 1.336 39.278 38.000 -0.096 0.000 1.315 60 I HN 0.548 nan 8.210 nan 0.000 0.448 61 D N 7.339 127.698 120.400 -0.068 0.000 2.329 61 D HA 0.516 5.156 4.640 -0.000 0.000 0.232 61 D C -0.691 175.583 176.300 -0.043 0.000 1.088 61 D CA -0.173 53.794 54.000 -0.054 0.000 0.835 61 D CB 0.841 41.604 40.800 -0.062 0.000 1.078 61 D HN 0.322 nan 8.370 nan 0.000 0.495 62 I N 3.263 123.815 120.570 -0.029 0.000 2.406 62 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 62 I C 0.565 176.674 176.117 -0.014 0.000 0.999 62 I CA -0.903 60.387 61.300 -0.017 0.000 1.124 62 I CB 2.106 40.096 38.000 -0.017 0.000 1.289 62 I HN 0.400 nan 8.210 nan 0.000 0.441 63 G N 3.387 112.186 108.800 -0.001 0.000 2.524 63 G HA2 0.739 4.699 3.960 -0.000 0.000 0.310 63 G HA3 0.739 4.699 3.960 -0.000 0.000 0.310 63 G C -0.738 174.165 174.900 0.006 0.000 1.279 63 G CA -0.651 44.451 45.100 0.003 0.000 0.974 63 G HN 0.755 nan 8.290 nan 0.000 0.484 76 V N 3.589 123.481 119.914 -0.037 0.000 2.287 76 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 76 V C 2.337 178.404 176.094 -0.045 0.000 1.053 76 V CA 2.244 64.512 62.300 -0.053 0.000 1.027 76 V CB -0.483 31.309 31.823 -0.051 0.000 0.646 76 V HN 0.438 nan 8.190 nan 0.000 0.447 77 E N -0.263 119.917 120.200 -0.032 0.000 2.152 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 77 E C 2.145 178.731 176.600 -0.024 0.000 0.983 77 E CA 0.886 57.270 56.400 -0.027 0.000 0.818 77 E CB -0.095 29.593 29.700 -0.019 0.000 0.758 77 E HN 0.698 nan 8.360 nan 0.000 0.467 78 E N 1.097 121.284 120.200 -0.022 0.000 2.072 78 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 78 E C 2.021 178.607 176.600 -0.023 0.000 0.985 78 E CA 1.029 57.418 56.400 -0.018 0.000 0.801 78 E CB 0.092 29.783 29.700 -0.015 0.000 0.750 78 E HN 0.243 nan 8.360 nan 0.000 0.452 79 E N 0.022 120.202 120.200 -0.033 0.000 2.106 79 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 79 E C 1.963 178.537 176.600 -0.043 0.000 0.984 79 E CA 0.992 57.368 56.400 -0.041 0.000 0.806 79 E CB -0.015 29.646 29.700 -0.065 0.000 0.750 79 E HN 0.297 nan 8.360 nan 0.000 0.458 80 I N 0.886 121.429 120.570 -0.045 0.000 2.202 80 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 80 I C 2.539 178.637 176.117 -0.032 0.000 1.091 80 I CA 1.125 62.398 61.300 -0.044 0.000 1.368 80 I CB -0.190 37.783 38.000 -0.045 0.000 1.058 80 I HN 0.007 nan 8.210 nan 0.000 0.410 81 K N 0.335 120.721 120.400 -0.024 0.000 2.074 81 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 81 K C 2.348 178.942 176.600 -0.011 0.000 1.048 81 K CA 1.525 57.803 56.287 -0.014 0.000 0.926 81 K CB -0.146 32.349 32.500 -0.008 0.000 0.713 81 K HN 0.244 nan 8.250 nan 0.000 0.444 82 R N -0.018 120.474 120.500 -0.013 0.000 2.062 82 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 82 R C 2.294 178.587 176.300 -0.012 0.000 1.128 82 R CA 0.987 57.082 56.100 -0.009 0.000 0.960 82 R CB -0.176 30.119 30.300 -0.007 0.000 0.855 82 R HN 0.027 nan 8.270 nan 0.000 0.432 83 V N 0.137 120.038 119.914 -0.021 0.000 2.725 83 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 83 V C 2.002 178.079 176.094 -0.028 0.000 1.058 83 V CA 0.922 63.208 62.300 -0.024 0.000 1.080 83 V CB 0.409 32.212 31.823 -0.033 0.000 0.713 83 V HN 0.111 nan 8.190 nan 0.000 0.465 84 V N 1.176 121.072 119.914 -0.031 0.000 2.255 84 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 84 V C 0.107 176.188 176.094 -0.023 0.000 1.051 84 V CA 2.812 65.091 62.300 -0.034 0.000 1.018 84 V CB -1.752 30.048 31.823 -0.037 0.000 0.641 84 V HN 0.502 nan 8.190 nan 0.000 0.445 85 P HA -0.182 nan 4.420 nan 0.000 0.216 85 P C 1.915 179.212 177.300 -0.006 0.000 1.150 85 P CA 1.768 64.865 63.100 -0.005 0.000 0.843 85 P CB -0.120 31.581 31.700 0.001 0.000 0.787 86 M N -1.991 117.603 119.600 -0.010 0.000 2.123 86 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 86 M C 2.193 178.489 176.300 -0.008 0.000 1.069 86 M CA 1.666 56.961 55.300 -0.009 0.000 1.133 86 M CB -1.002 31.593 32.600 -0.008 0.000 1.356 86 M HN -0.097 nan 8.290 nan 0.000 0.415 87 I N 0.702 121.264 120.570 -0.013 0.000 2.163 87 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 87 I C 2.623 178.738 176.117 -0.003 0.000 1.085 87 I CA 1.632 62.925 61.300 -0.012 0.000 1.347 87 I CB -0.572 37.409 38.000 -0.031 0.000 1.044 87 I HN 0.371 nan 8.210 nan 0.000 0.408 88 Q N 0.531 120.326 119.800 -0.009 0.000 2.045 88 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 88 Q C 2.478 178.485 176.000 0.012 0.000 0.991 88 Q CA 2.126 57.929 55.803 -0.000 0.000 0.851 88 Q CB -0.466 28.270 28.738 -0.003 0.000 0.911 88 Q HN 0.640 nan 8.270 nan 0.000 0.418 89 A N 0.295 123.121 122.820 0.010 0.000 1.858 89 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 89 A C 2.370 179.964 177.584 0.016 0.000 1.190 89 A CA 1.621 53.666 52.037 0.013 0.000 0.617 89 A CB -0.806 18.196 19.000 0.003 0.000 0.827 89 A HN 0.226 nan 8.150 nan 0.000 0.443 90 V N 0.963 120.884 119.914 0.012 0.000 2.358 90 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 90 V C 2.985 179.099 176.094 0.034 0.000 1.047 90 V CA 2.360 64.666 62.300 0.011 0.000 1.035 90 V CB -0.870 30.952 31.823 -0.002 0.000 0.658 90 V HN 0.813 nan 8.190 nan 0.000 0.452 91 S N -0.075 115.659 115.700 0.057 0.000 2.423 91 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 91 S C 1.989 176.653 174.600 0.106 0.000 1.014 91 S CA 1.506 59.773 58.200 0.112 0.000 0.965 91 S CB -0.338 62.941 63.200 0.131 0.000 0.785 91 S HN 0.624 nan 8.310 nan 0.000 0.495 92 K N 1.278 121.718 120.400 0.067 0.000 2.031 92 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 92 K C 1.795 178.429 176.600 0.056 0.000 1.049 92 K CA 1.590 57.912 56.287 0.058 0.000 0.939 92 K CB -0.158 32.366 32.500 0.040 0.000 0.717 92 K HN 0.527 nan 8.250 nan 0.000 0.438 93 E N -0.141 120.085 120.200 0.044 0.000 2.415 93 E HA 0.053 4.403 4.350 -0.000 0.000 0.197 93 E C -0.539 176.077 176.600 0.027 0.000 1.007 93 E CA -0.057 56.364 56.400 0.034 0.000 0.890 93 E CB 1.148 30.863 29.700 0.025 0.000 0.891 93 E HN -0.020 nan 8.360 nan 0.000 0.496 94 V N 2.866 122.795 119.914 0.025 0.000 2.407 94 V HA 0.121 4.241 4.120 -0.000 0.000 0.291 94 V C -0.794 175.303 176.094 0.006 0.000 1.018 94 V CA -1.070 61.230 62.300 -0.000 0.000 0.842 94 V CB 1.450 33.253 31.823 -0.033 0.000 0.996 94 V HN 0.081 nan 8.190 nan 0.000 0.426 95 K N 5.043 125.450 120.400 0.011 0.000 2.307 95 K HA 0.620 4.940 4.320 -0.000 0.000 0.240 95 K C -0.954 175.483 176.600 -0.272 0.000 1.214 95 K CA -0.205 56.113 56.287 0.051 0.000 1.149 95 K CB -0.140 32.459 32.500 0.165 0.000 1.668 95 K HN 0.338 nan 8.250 nan 0.000 0.314 96 L N 1.176 122.082 121.223 -0.527 0.000 2.466 96 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 96 L C -2.671 173.682 176.870 -0.861 0.000 0.973 96 L CA -2.302 52.090 54.840 -0.748 0.000 0.826 96 L CB 2.381 44.235 42.059 -0.343 0.000 1.372 96 L HN 0.133 nan 8.230 nan 0.000 0.409 97 P HA 0.304 nan 4.420 nan 0.000 0.269 97 P C -0.864 176.317 177.300 -0.198 0.000 1.215 97 P CA 0.181 62.901 63.100 -0.633 0.000 0.780 97 P CB 0.491 31.978 31.700 -0.354 0.000 0.898 98 I N 1.075 121.717 120.570 0.121 0.000 2.474 98 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 98 I C 0.259 176.437 176.117 0.102 0.000 1.005 98 I CA -0.406 60.965 61.300 0.119 0.000 1.113 98 I CB 1.768 39.866 38.000 0.163 0.000 1.289 98 I HN 0.291 nan 8.210 nan 0.000 0.436 99 S N 6.116 121.826 115.700 0.016 0.000 2.509 99 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 99 S C -0.635 173.951 174.600 -0.023 0.000 1.118 99 S CA -0.733 57.461 58.200 -0.010 0.000 1.074 99 S CB 1.900 65.070 63.200 -0.051 0.000 1.038 99 S HN 0.460 nan 8.310 nan 0.000 0.498 100 I N 2.278 122.827 120.570 -0.035 0.000 2.315 100 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 100 I C -0.506 175.586 176.117 -0.042 0.000 1.006 100 I CA -0.662 60.612 61.300 -0.044 0.000 1.265 100 I CB 0.923 38.885 38.000 -0.063 0.000 1.387 100 I HN 0.832 nan 8.210 nan 0.000 0.475 101 D N 5.917 126.297 120.400 -0.032 0.000 2.453 101 D HA 0.274 4.914 4.640 -0.000 0.000 0.223 101 D C -0.603 175.689 176.300 -0.014 0.000 1.183 101 D CA 0.094 54.083 54.000 -0.019 0.000 0.933 101 D CB 0.203 40.998 40.800 -0.008 0.000 1.038 101 D HN 0.560 nan 8.370 nan 0.000 0.513 102 T N 2.243 116.785 114.554 -0.019 0.000 2.883 102 T HA 0.340 4.690 4.350 -0.000 0.000 0.301 102 T C -0.285 174.432 174.700 0.028 0.000 1.158 102 T CA -0.721 61.344 62.100 -0.059 0.000 1.007 102 T CB 0.606 69.395 68.868 -0.131 0.000 1.186 102 T HN 0.276 nan 8.240 nan 0.000 0.499 103 Y N 0.537 120.871 120.300 0.056 0.000 2.531 103 Y HA 0.594 5.144 4.550 -0.000 0.000 0.249 103 Y C 0.293 176.213 175.900 0.034 0.000 1.168 103 Y CA -0.795 57.353 58.100 0.080 0.000 1.226 103 Y CB -0.024 38.566 38.460 0.216 0.000 1.177 103 Y HN 0.199 nan 8.280 nan 0.000 0.527 104 K N 0.974 121.246 120.400 -0.212 0.000 2.213 104 K HA 0.623 4.943 4.320 -0.000 0.000 0.270 104 K C 0.651 177.205 176.600 -0.077 0.000 1.002 104 K CA 0.012 56.207 56.287 -0.154 0.000 0.868 104 K CB 1.885 34.227 32.500 -0.265 0.000 1.093 104 K HN 0.209 nan 8.250 nan 0.000 0.454 105 A N 2.340 125.140 122.820 -0.033 0.000 1.969 105 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 105 A C 2.022 179.585 177.584 -0.035 0.000 1.169 105 A CA 1.510 53.536 52.037 -0.018 0.000 0.635 105 A CB -0.238 18.763 19.000 0.001 0.000 0.810 105 A HN 0.796 nan 8.150 nan 0.000 0.445 106 E N 0.107 120.279 120.200 -0.047 0.000 2.047 106 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 106 E C 1.919 178.477 176.600 -0.070 0.000 0.987 106 E CA 1.527 57.897 56.400 -0.050 0.000 0.799 106 E CB -0.473 29.198 29.700 -0.047 0.000 0.752 106 E HN 0.258 nan 8.360 nan 0.000 0.449 107 V N 1.044 120.905 119.914 -0.089 0.000 2.343 107 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 107 V C 2.395 178.426 176.094 -0.105 0.000 1.051 107 V CA 1.824 64.064 62.300 -0.100 0.000 1.036 107 V CB -1.104 30.643 31.823 -0.126 0.000 0.654 107 V HN 0.392 nan 8.190 nan 0.000 0.451 108 A N 0.216 122.976 122.820 -0.100 0.000 1.858 108 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 108 A C 2.289 179.775 177.584 -0.163 0.000 1.190 108 A CA 2.342 54.314 52.037 -0.109 0.000 0.617 108 A CB -0.589 18.368 19.000 -0.070 0.000 0.827 108 A HN 0.533 nan 8.150 nan 0.000 0.443 109 K N -0.758 119.561 120.400 -0.135 0.000 2.015 109 K HA -0.289 4.031 4.320 -0.000 0.000 0.220 109 K C 2.292 178.753 176.600 -0.232 0.000 1.055 109 K CA 2.176 58.357 56.287 -0.177 0.000 0.951 109 K CB -0.264 32.208 32.500 -0.046 0.000 0.725 109 K HN 0.470 nan 8.250 nan 0.000 0.449 110 Q N -0.268 119.446 119.800 -0.143 0.000 2.077 110 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 110 Q C 2.214 178.122 176.000 -0.153 0.000 0.989 110 Q CA 1.930 57.657 55.803 -0.126 0.000 0.853 110 Q CB -0.541 28.144 28.738 -0.088 0.000 0.907 110 Q HN 0.529 nan 8.270 nan 0.000 0.418 111 A N 0.557 123.281 122.820 -0.160 0.000 1.898 111 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 111 A C 2.211 179.677 177.584 -0.196 0.000 1.181 111 A CA 1.094 53.043 52.037 -0.148 0.000 0.620 111 A CB -0.593 18.334 19.000 -0.122 0.000 0.819 111 A HN 0.302 nan 8.150 nan 0.000 0.442 112 I N -0.343 120.051 120.570 -0.293 0.000 2.252 112 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 112 I C 2.442 178.343 176.117 -0.359 0.000 1.102 112 I CA 1.167 62.235 61.300 -0.388 0.000 1.385 112 I CB -0.372 37.244 38.000 -0.640 0.000 1.064 112 I HN 0.241 nan 8.210 nan 0.000 0.414 113 E N 1.136 121.120 120.200 -0.360 0.000 2.049 113 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 113 E C 2.320 178.839 176.600 -0.134 0.000 1.007 113 E CA 1.801 58.081 56.400 -0.200 0.000 0.809 113 E CB -0.458 29.157 29.700 -0.141 0.000 0.749 113 E HN 0.533 nan 8.360 nan 0.000 0.450 114 A N -0.499 122.243 122.820 -0.130 0.000 2.172 114 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 114 A C 1.776 179.304 177.584 -0.094 0.000 1.154 114 A CA 1.766 53.748 52.037 -0.091 0.000 0.701 114 A CB -0.123 18.830 19.000 -0.077 0.000 0.789 114 A HN 0.388 nan 8.150 nan 0.000 0.465 115 G N -2.933 105.781 108.800 -0.144 0.000 2.367 115 G HA2 0.243 4.203 3.960 -0.000 0.000 0.181 115 G HA3 0.243 4.203 3.960 -0.000 0.000 0.181 115 G C 0.380 175.109 174.900 -0.285 0.000 1.000 115 G CA 0.006 45.003 45.100 -0.171 0.000 0.693 115 G HN 1.384 nan 8.290 nan 0.000 0.480 116 A N 0.471 123.160 122.820 -0.218 0.000 2.462 116 A HA 0.599 4.919 4.320 -0.000 0.000 0.243 116 A C 0.957 178.391 177.584 -0.249 0.000 1.076 116 A CA 0.669 52.610 52.037 -0.160 0.000 0.773 116 A CB 0.037 18.978 19.000 -0.098 0.000 1.010 116 A HN 0.478 nan 8.150 nan 0.000 0.493 117 H N 1.133 120.201 119.070 -0.004 0.000 2.639 117 H HA 0.318 4.874 4.556 -0.000 0.000 0.267 117 H C -0.443 174.888 175.328 0.005 0.000 0.958 117 H CA 0.610 56.673 56.048 0.025 0.000 1.221 117 H CB 0.534 30.348 29.762 0.086 0.000 1.446 117 H HN 0.525 nan 8.280 nan 0.000 0.512 118 I N 1.241 121.865 120.570 0.089 0.000 2.656 118 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 118 I C -0.791 175.312 176.117 -0.023 0.000 1.144 118 I CA -0.679 60.633 61.300 0.020 0.000 1.038 118 I CB 3.181 41.173 38.000 -0.014 0.000 1.244 118 I HN -0.133 nan 8.210 nan 0.000 0.420 119 I N 4.274 124.821 120.570 -0.038 0.000 2.385 119 I HA 0.310 4.480 4.170 -0.000 0.000 0.294 119 I C -0.172 175.906 176.117 -0.065 0.000 0.988 119 I CA -0.322 60.949 61.300 -0.048 0.000 1.265 119 I CB 1.146 39.124 38.000 -0.035 0.000 1.388 119 I HN 0.470 nan 8.210 nan 0.000 0.480 120 N N 4.282 122.946 118.700 -0.059 0.000 2.626 120 N HA 0.162 4.902 4.740 -0.000 0.000 0.249 120 N C -1.400 174.084 175.510 -0.043 0.000 1.021 120 N CA -0.438 52.569 53.050 -0.072 0.000 0.886 120 N CB 0.588 39.030 38.487 -0.076 0.000 1.149 120 N HN 0.406 nan 8.380 nan 0.000 0.517 121 D N 3.114 123.488 120.400 -0.043 0.000 2.412 121 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 121 D C 1.475 177.735 176.300 -0.065 0.000 1.093 121 D CA -0.598 53.409 54.000 0.012 0.000 0.850 121 D CB 0.603 41.431 40.800 0.048 0.000 1.046 121 D HN 0.626 nan 8.370 nan 0.000 0.507 122 I N -0.029 120.479 120.570 -0.103 0.000 3.241 122 I HA 0.106 4.276 4.170 -0.000 0.000 0.280 122 I C 0.666 176.393 176.117 -0.650 0.000 1.320 122 I CA 0.393 61.436 61.300 -0.427 0.000 1.413 122 I CB -0.178 37.519 38.000 -0.504 0.000 1.060 122 I HN 0.241 nan 8.210 nan 0.000 0.500 123 W N 1.556 122.743 121.300 -0.187 0.000 2.870 123 W HA 0.476 5.136 4.660 -0.000 0.000 0.358 123 W C 1.617 178.049 176.519 -0.145 0.000 1.043 123 W CA 0.127 57.352 57.345 -0.200 0.000 1.692 123 W CB 0.633 29.956 29.460 -0.229 0.000 1.100 123 W HN 0.203 nan 8.180 nan 0.000 0.557 124 G N 1.740 110.553 108.800 0.022 0.000 2.366 124 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.299 124 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.299 124 G C 0.938 175.852 174.900 0.024 0.000 1.020 124 G CA 0.310 45.404 45.100 -0.010 0.000 1.026 124 G HN 1.207 nan 8.290 nan 0.000 0.512 125 A N -1.909 120.946 122.820 0.059 0.000 2.899 125 A HA -0.244 4.076 4.320 -0.000 0.000 0.257 125 A C 1.663 179.271 177.584 0.040 0.000 1.335 125 A CA 2.500 54.562 52.037 0.042 0.000 0.924 125 A CB -1.743 17.256 19.000 -0.002 0.000 1.105 125 A HN 0.964 nan 8.150 nan 0.000 0.765 126 K N -1.261 119.183 120.400 0.073 0.000 2.335 126 K HA 0.413 4.733 4.320 -0.000 0.000 0.195 126 K C 2.322 178.889 176.600 -0.054 0.000 1.058 126 K CA 0.776 57.080 56.287 0.029 0.000 0.988 126 K CB -0.008 32.537 32.500 0.075 0.000 0.880 126 K HN 0.694 nan 8.250 nan 0.000 0.513 127 A N 1.633 124.414 122.820 -0.066 0.000 1.872 127 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 127 A C 0.539 178.083 177.584 -0.067 0.000 1.187 127 A CA 1.142 53.041 52.037 -0.231 0.000 0.614 127 A CB 0.091 18.899 19.000 -0.320 0.000 0.826 127 A HN 0.173 nan 8.150 nan 0.000 0.442 128 E N -1.032 119.185 120.200 0.028 0.000 2.731 128 E HA 0.205 4.555 4.350 -0.000 0.000 0.248 128 E C -2.352 174.262 176.600 0.024 0.000 1.084 128 E CA -1.727 54.690 56.400 0.028 0.000 0.776 128 E CB 1.501 31.234 29.700 0.055 0.000 1.404 128 E HN 0.149 nan 8.360 nan 0.000 0.395 129 P HA -0.219 nan 4.420 nan 0.000 0.218 129 P C 1.031 178.336 177.300 0.009 0.000 1.146 129 P CA 1.129 64.232 63.100 0.004 0.000 0.813 129 P CB 0.240 31.936 31.700 -0.006 0.000 0.778 130 K N -0.770 119.637 120.400 0.011 0.000 2.286 130 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 130 K C 1.986 178.601 176.600 0.025 0.000 1.045 130 K CA 0.947 57.244 56.287 0.016 0.000 0.935 130 K CB -0.725 31.782 32.500 0.012 0.000 0.737 130 K HN 0.274 nan 8.250 nan 0.000 0.460 131 I N 0.616 121.202 120.570 0.025 0.000 2.614 131 I HA -0.234 3.936 4.170 -0.000 0.000 0.258 131 I C 2.096 178.232 176.117 0.031 0.000 1.189 131 I CA 0.609 61.926 61.300 0.028 0.000 1.462 131 I CB -0.016 38.004 38.000 0.032 0.000 1.092 131 I HN 0.093 nan 8.210 nan 0.000 0.442 132 A N -0.002 122.831 122.820 0.022 0.000 1.929 132 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 132 A C 2.158 179.761 177.584 0.032 0.000 1.176 132 A CA 1.403 53.448 52.037 0.014 0.000 0.628 132 A CB -0.457 18.540 19.000 -0.004 0.000 0.816 132 A HN 0.476 nan 8.150 nan 0.000 0.444 133 E N -0.319 119.905 120.200 0.039 0.000 2.072 133 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 133 E C 2.001 178.667 176.600 0.109 0.000 0.985 133 E CA 1.188 57.624 56.400 0.060 0.000 0.801 133 E CB -0.220 29.510 29.700 0.050 0.000 0.750 133 E HN 0.360 nan 8.360 nan 0.000 0.452 134 V N 1.495 121.473 119.914 0.107 0.000 2.250 134 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 134 V C 2.342 178.575 176.094 0.231 0.000 1.060 134 V CA 2.137 64.539 62.300 0.169 0.000 1.030 134 V CB -0.872 31.018 31.823 0.113 0.000 0.643 134 V HN 0.369 nan 8.190 nan 0.000 0.445 135 A N -0.209 122.692 122.820 0.135 0.000 1.877 135 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 135 A C 2.453 180.110 177.584 0.122 0.000 1.186 135 A CA 2.302 54.409 52.037 0.117 0.000 0.620 135 A CB -0.966 18.064 19.000 0.050 0.000 0.822 135 A HN 0.623 nan 8.150 nan 0.000 0.443 136 A N -1.016 121.855 122.820 0.086 0.000 1.883 136 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 136 A C 2.027 179.647 177.584 0.061 0.000 1.186 136 A CA 2.158 54.227 52.037 0.053 0.000 0.624 136 A CB -1.061 17.953 19.000 0.023 0.000 0.822 136 A HN 0.824 nan 8.150 nan 0.000 0.444 137 H N -2.638 116.409 119.070 -0.039 0.000 2.319 137 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 137 H C 1.601 176.791 175.328 -0.231 0.000 1.092 137 H CA 2.169 58.120 56.048 -0.162 0.000 1.302 137 H CB -0.118 29.495 29.762 -0.248 0.000 1.373 137 H HN 0.582 nan 8.280 nan 0.000 0.497 138 Y N -0.301 120.120 120.300 0.201 0.000 2.511 138 Y HA 0.054 4.604 4.550 0.000 0.000 0.279 138 Y C 0.588 176.528 175.900 0.067 0.000 1.157 138 Y CA 0.677 58.845 58.100 0.112 0.000 1.300 138 Y CB 0.400 38.875 38.460 0.024 0.000 1.052 138 Y HN 0.305 nan 8.280 nan 0.000 0.529 139 D N -0.059 120.443 120.400 0.170 0.000 2.835 139 D HA -0.146 4.494 4.640 -0.000 0.000 0.230 139 D C -0.750 175.611 176.300 0.102 0.000 1.130 139 D CA 0.702 54.762 54.000 0.100 0.000 0.738 139 D CB -1.047 39.794 40.800 0.068 0.000 1.090 139 D HN 0.128 nan 8.370 nan 0.000 0.433 140 V N -3.346 116.635 119.914 0.111 0.000 2.713 140 V HA 0.861 4.981 4.120 -0.000 0.000 0.307 140 V C -2.175 173.949 176.094 0.050 0.000 1.052 140 V CA -1.974 60.377 62.300 0.085 0.000 0.967 140 V CB 1.674 33.542 31.823 0.074 0.000 1.019 140 V HN -0.089 nan 8.190 nan 0.000 0.459 141 P HA 0.314 nan 4.420 nan 0.000 0.265 141 P C -0.602 176.681 177.300 -0.028 0.000 1.193 141 P CA 0.357 63.459 63.100 0.004 0.000 0.765 141 P CB 0.424 32.124 31.700 -0.001 0.000 0.823 142 I N 3.480 124.019 120.570 -0.052 0.000 2.465 142 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 142 I C -0.886 175.165 176.117 -0.110 0.000 1.014 142 I CA -1.164 60.094 61.300 -0.070 0.000 1.093 142 I CB 1.133 39.103 38.000 -0.050 0.000 1.267 142 I HN 0.148 nan 8.210 nan 0.000 0.431 143 I N 7.941 128.437 120.570 -0.124 0.000 2.315 143 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 143 I C -0.704 175.340 176.117 -0.121 0.000 1.006 143 I CA -0.355 60.856 61.300 -0.149 0.000 1.265 143 I CB 1.101 38.991 38.000 -0.183 0.000 1.387 143 I HN 0.382 nan 8.210 nan 0.000 0.475 144 L N 7.367 128.516 121.223 -0.123 0.000 2.264 144 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 144 L C -0.081 176.727 176.870 -0.104 0.000 1.039 144 L CA -0.134 54.641 54.840 -0.108 0.000 0.829 144 L CB 0.916 42.903 42.059 -0.120 0.000 1.211 144 L HN 0.619 nan 8.230 nan 0.000 0.427 145 M N 3.267 122.782 119.600 -0.143 0.000 2.277 145 M HA 0.238 4.718 4.480 -0.000 0.000 0.350 145 M C 0.104 176.301 176.300 -0.171 0.000 1.180 145 M CA -0.537 54.653 55.300 -0.183 0.000 1.103 145 M CB 1.061 33.464 32.600 -0.329 0.000 1.577 145 M HN 0.556 nan 8.290 nan 0.000 0.459 146 H N 4.780 123.750 119.070 -0.166 0.000 2.929 146 H HA 0.135 4.691 4.556 -0.000 0.000 0.317 146 H C -1.378 173.816 175.328 -0.223 0.000 1.031 146 H CA 0.827 56.800 56.048 -0.126 0.000 1.466 146 H CB 0.467 30.198 29.762 -0.052 0.000 1.482 146 H HN 0.642 nan 8.280 nan 0.000 0.561 147 N N 3.186 121.358 118.700 -0.880 0.000 2.708 147 N HA 0.340 5.080 4.740 -0.000 0.000 0.257 147 N C -1.451 173.733 175.510 -0.542 0.000 1.373 147 N CA -0.646 51.922 53.050 -0.804 0.000 0.843 147 N CB 2.093 39.913 38.487 -1.111 0.000 1.503 147 N HN 0.855 nan 8.380 nan 0.000 0.504 148 R N -1.190 119.152 120.500 -0.263 0.000 2.728 148 R HA 0.348 4.688 4.340 -0.000 0.000 0.274 148 R C -0.855 175.574 176.300 0.215 0.000 1.030 148 R CA -0.721 55.434 56.100 0.091 0.000 0.876 148 R CB 0.065 30.370 30.300 0.007 0.000 1.259 148 R HN 0.363 nan 8.270 nan 0.000 0.468 149 D N -0.244 120.286 120.400 0.217 0.000 2.319 149 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 149 D C -0.536 175.804 176.300 0.067 0.000 1.094 149 D CA 0.029 54.133 54.000 0.174 0.000 0.856 149 D CB -0.427 40.418 40.800 0.075 0.000 0.915 149 D HN 0.621 nan 8.370 nan 0.000 0.517 150 N N -1.980 116.730 118.700 0.017 0.000 3.020 150 N HA 0.372 5.112 4.740 -0.000 0.000 0.248 150 N C -0.895 174.545 175.510 -0.117 0.000 1.480 150 N CA -0.924 52.100 53.050 -0.043 0.000 0.874 150 N CB 0.929 39.376 38.487 -0.068 0.000 1.433 150 N HN -0.130 nan 8.380 nan 0.000 0.530 151 M N -0.022 119.497 119.600 -0.136 0.000 2.876 151 M HA 0.358 4.838 4.480 -0.000 0.000 0.367 151 M C -0.915 175.199 176.300 -0.311 0.000 1.242 151 M CA -0.336 54.831 55.300 -0.221 0.000 0.889 151 M CB -0.000 32.618 32.600 0.030 0.000 1.353 151 M HN 0.415 nan 8.290 nan 0.000 0.511 152 N N 0.951 119.434 118.700 -0.362 0.000 2.719 152 N HA 0.197 4.937 4.740 -0.000 0.000 0.243 152 N C -1.568 173.785 175.510 -0.263 0.000 1.104 152 N CA 0.046 52.961 53.050 -0.225 0.000 0.981 152 N CB 0.139 38.557 38.487 -0.114 0.000 1.290 152 N HN 0.224 nan 8.380 nan 0.000 0.513 153 Y N 0.313 120.629 120.300 0.027 0.000 2.327 153 Y HA 0.217 4.767 4.550 -0.000 0.000 0.336 153 Y C 1.729 177.638 175.900 0.016 0.000 1.035 153 Y CA -0.677 57.437 58.100 0.024 0.000 1.165 153 Y CB 1.384 39.854 38.460 0.016 0.000 1.181 153 Y HN 0.347 nan 8.280 nan 0.000 0.494 154 R N 2.592 123.187 120.500 0.159 0.000 2.075 154 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 154 R C -0.282 176.075 176.300 0.095 0.000 1.126 154 R CA 1.641 57.800 56.100 0.099 0.000 0.963 154 R CB 0.086 30.428 30.300 0.070 0.000 0.858 154 R HN 0.883 nan 8.270 nan 0.000 0.435 155 N N -0.219 118.547 118.700 0.111 0.000 2.875 155 N HA -0.018 4.722 4.740 -0.000 0.000 0.253 155 N C 0.183 175.704 175.510 0.019 0.000 1.296 155 N CA -0.306 52.773 53.050 0.047 0.000 0.816 155 N CB 0.913 39.416 38.487 0.027 0.000 1.504 155 N HN 0.052 nan 8.380 nan 0.000 0.582 156 L N 3.953 125.127 121.223 -0.081 0.000 1.997 156 L HA -0.285 4.055 4.340 -0.000 0.000 0.227 156 L C 1.856 178.562 176.870 -0.273 0.000 1.087 156 L CA 2.181 56.800 54.840 -0.368 0.000 0.797 156 L CB -0.319 41.476 42.059 -0.440 0.000 0.902 156 L HN 0.720 nan 8.230 nan 0.000 0.441 157 M N -0.925 118.568 119.600 -0.178 0.000 2.117 157 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 157 M C 2.432 178.685 176.300 -0.078 0.000 1.065 157 M CA 2.028 57.248 55.300 -0.134 0.000 1.114 157 M CB -1.923 30.622 32.600 -0.091 0.000 1.361 157 M HN 0.524 nan 8.290 nan 0.000 0.408 158 A N 0.222 123.021 122.820 -0.036 0.000 1.898 158 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 158 A C 1.907 179.509 177.584 0.029 0.000 1.181 158 A CA 1.818 53.856 52.037 0.001 0.000 0.620 158 A CB -0.663 18.345 19.000 0.013 0.000 0.819 158 A HN 0.417 nan 8.150 nan 0.000 0.442 159 D N -0.200 120.235 120.400 0.058 0.000 2.117 159 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 159 D C 2.060 178.422 176.300 0.103 0.000 0.982 159 D CA 1.382 55.465 54.000 0.138 0.000 0.828 159 D CB -0.410 40.579 40.800 0.315 0.000 0.967 159 D HN 0.476 nan 8.370 nan 0.000 0.464 160 M N 0.126 119.680 119.600 -0.077 0.000 2.108 160 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 160 M C 2.351 178.599 176.300 -0.087 0.000 1.066 160 M CA 1.192 56.276 55.300 -0.360 0.000 1.107 160 M CB -0.248 32.023 32.600 -0.548 0.000 1.356 160 M HN -0.008 nan 8.290 nan 0.000 0.406 161 I N 0.005 120.564 120.570 -0.018 0.000 2.252 161 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 161 I C 2.744 178.951 176.117 0.149 0.000 1.102 161 I CA 1.075 62.416 61.300 0.068 0.000 1.385 161 I CB -0.541 37.486 38.000 0.046 0.000 1.064 161 I HN 0.256 nan 8.210 nan 0.000 0.414 162 A N 0.812 123.711 122.820 0.131 0.000 1.859 162 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 162 A C 1.996 179.716 177.584 0.227 0.000 1.198 162 A CA 2.365 54.507 52.037 0.175 0.000 0.629 162 A CB -0.804 18.275 19.000 0.132 0.000 0.830 162 A HN 0.351 nan 8.150 nan 0.000 0.446 163 D N -0.097 120.432 120.400 0.215 0.000 2.104 163 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 163 D C 1.966 178.388 176.300 0.203 0.000 0.994 163 D CA 1.257 55.402 54.000 0.242 0.000 0.830 163 D CB -0.433 40.612 40.800 0.408 0.000 0.959 163 D HN 0.451 nan 8.370 nan 0.000 0.452 164 L N -0.406 120.944 121.223 0.211 0.000 2.046 164 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 164 L C 2.469 179.376 176.870 0.063 0.000 1.077 164 L CA 0.979 55.897 54.840 0.129 0.000 0.747 164 L CB -0.423 41.712 42.059 0.126 0.000 0.896 164 L HN 0.077 nan 8.230 nan 0.000 0.432 165 Y N 1.053 121.399 120.300 0.078 0.000 2.181 165 Y HA -0.290 4.260 4.550 -0.000 0.000 0.288 165 Y C 2.276 178.210 175.900 0.056 0.000 1.146 165 Y CA 1.669 59.813 58.100 0.073 0.000 1.164 165 Y CB -0.181 38.328 38.460 0.082 0.000 0.982 165 Y HN 0.222 nan 8.280 nan 0.000 0.515 166 D N -0.727 119.680 120.400 0.012 0.000 2.228 166 D HA -0.169 4.471 4.640 -0.000 0.000 0.203 166 D C 2.202 178.427 176.300 -0.125 0.000 0.988 166 D CA 1.554 55.531 54.000 -0.039 0.000 0.864 166 D CB -0.114 40.723 40.800 0.061 0.000 0.928 166 D HN 0.346 nan 8.370 nan 0.000 0.469 167 S N -0.112 115.513 115.700 -0.125 0.000 2.395 167 S HA 0.036 4.505 4.470 -0.000 0.000 0.225 167 S C 2.164 176.639 174.600 -0.208 0.000 1.027 167 S CA 0.061 58.187 58.200 -0.122 0.000 0.965 167 S CB 0.154 63.306 63.200 -0.080 0.000 0.812 167 S HN 0.252 nan 8.310 nan 0.000 0.482 168 I N 1.527 121.901 120.570 -0.327 0.000 2.208 168 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 168 I C 2.484 178.395 176.117 -0.344 0.000 1.097 168 I CA 1.126 62.196 61.300 -0.384 0.000 1.363 168 I CB -0.240 37.478 38.000 -0.470 0.000 1.051 168 I HN 0.164 nan 8.210 nan 0.000 0.413 169 K N 1.710 121.844 120.400 -0.444 0.000 2.009 169 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 169 K C 1.856 178.381 176.600 -0.125 0.000 1.049 169 K CA 1.774 57.911 56.287 -0.249 0.000 0.929 169 K CB -0.470 31.921 32.500 -0.182 0.000 0.714 169 K HN 0.228 nan 8.250 nan 0.000 0.440 170 I N 0.354 120.857 120.570 -0.111 0.000 2.264 170 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 170 I C 2.247 178.327 176.117 -0.061 0.000 1.111 170 I CA 1.349 62.610 61.300 -0.065 0.000 1.382 170 I CB -0.363 37.607 38.000 -0.051 0.000 1.060 170 I HN 0.257 nan 8.210 nan 0.000 0.418 171 A N 0.565 123.332 122.820 -0.088 0.000 1.872 171 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 171 A C 2.350 179.900 177.584 -0.057 0.000 1.187 171 A CA 1.404 53.395 52.037 -0.076 0.000 0.614 171 A CB -0.358 18.574 19.000 -0.114 0.000 0.826 171 A HN 0.277 nan 8.150 nan 0.000 0.442 172 K N -0.538 119.822 120.400 -0.066 0.000 2.103 172 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 172 K C 1.278 177.869 176.600 -0.016 0.000 1.052 172 K CA 1.310 57.579 56.287 -0.030 0.000 0.945 172 K CB -0.218 32.274 32.500 -0.013 0.000 0.722 172 K HN 0.317 nan 8.250 nan 0.000 0.443 173 D N 0.527 120.915 120.400 -0.021 0.000 2.263 173 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 173 D C 1.252 177.547 176.300 -0.010 0.000 0.971 173 D CA 0.743 54.737 54.000 -0.010 0.000 0.867 173 D CB 0.100 40.893 40.800 -0.012 0.000 0.929 173 D HN 0.199 nan 8.370 nan 0.000 0.492 174 A N -0.976 121.836 122.820 -0.013 0.000 2.308 174 A HA 0.511 4.831 4.320 -0.000 0.000 0.217 174 A C 1.628 179.208 177.584 -0.006 0.000 1.216 174 A CA 0.769 52.802 52.037 -0.007 0.000 0.864 174 A CB 0.130 19.128 19.000 -0.002 0.000 0.902 174 A HN 0.197 nan 8.150 nan 0.000 0.499 175 G N -1.376 107.418 108.800 -0.010 0.000 2.163 175 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 175 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 175 G C 0.111 175.005 174.900 -0.009 0.000 0.991 175 G CA -0.076 45.018 45.100 -0.011 0.000 0.653 175 G HN 0.719 nan 8.290 nan 0.000 0.518 176 V N 2.026 121.934 119.914 -0.010 0.000 2.529 176 V HA 0.271 4.391 4.120 -0.000 0.000 0.292 176 V C 1.352 177.442 176.094 -0.008 0.000 1.028 176 V CA 0.037 62.331 62.300 -0.011 0.000 1.074 176 V CB 0.619 32.426 31.823 -0.027 0.000 0.958 176 V HN 0.422 nan 8.190 nan 0.000 0.481 177 R N 3.251 123.747 120.500 -0.006 0.000 2.539 177 R HA 0.153 4.493 4.340 -0.000 0.000 0.275 177 R C 0.761 177.065 176.300 0.007 0.000 1.077 177 R CA -0.698 55.399 56.100 -0.005 0.000 1.097 177 R CB 0.538 30.823 30.300 -0.024 0.000 1.018 177 R HN 0.644 nan 8.270 nan 0.000 0.483 178 D N 2.089 122.514 120.400 0.042 0.000 2.158 178 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 178 D C 0.964 177.315 176.300 0.085 0.000 0.995 178 D CA 1.635 55.731 54.000 0.160 0.000 0.846 178 D CB 0.199 41.099 40.800 0.166 0.000 0.941 178 D HN 0.596 nan 8.370 nan 0.000 0.456 179 E N -0.040 120.072 120.200 -0.147 0.000 2.409 179 E HA -0.060 4.290 4.350 -0.000 0.000 0.198 179 E C 0.679 177.247 176.600 -0.054 0.000 1.024 179 E CA 0.277 56.459 56.400 -0.363 0.000 0.861 179 E CB -0.142 29.183 29.700 -0.626 0.000 0.788 179 E HN 0.360 nan 8.360 nan 0.000 0.521 180 N N 0.190 118.884 118.700 -0.010 0.000 2.273 180 N HA 0.181 4.921 4.740 -0.000 0.000 0.231 180 N C -0.580 174.923 175.510 -0.012 0.000 1.134 180 N CA -0.199 52.860 53.050 0.014 0.000 0.856 180 N CB 0.694 39.186 38.487 0.009 0.000 1.068 180 N HN -0.022 nan 8.380 nan 0.000 0.510 181 I N 1.500 122.066 120.570 -0.006 0.000 2.336 181 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 181 I C -0.534 175.550 176.117 -0.055 0.000 0.991 181 I CA -0.514 60.708 61.300 -0.132 0.000 1.227 181 I CB 1.358 39.095 38.000 -0.439 0.000 1.366 181 I HN -0.133 nan 8.210 nan 0.000 0.466 182 I N 6.789 127.293 120.570 -0.109 0.000 2.545 182 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 182 I C -0.624 175.439 176.117 -0.090 0.000 1.040 182 I CA -0.484 60.776 61.300 -0.067 0.000 1.068 182 I CB 2.024 39.909 38.000 -0.191 0.000 1.251 182 I HN 0.334 nan 8.210 nan 0.000 0.424 183 L N 4.084 125.304 121.223 -0.005 0.000 2.313 183 L HA 0.690 5.030 4.340 -0.000 0.000 0.268 183 L C -0.943 175.934 176.870 0.010 0.000 1.010 183 L CA -0.707 54.129 54.840 -0.007 0.000 0.814 183 L CB 1.714 43.808 42.059 0.059 0.000 1.304 183 L HN 0.500 nan 8.230 nan 0.000 0.441 184 D N 0.636 121.034 120.400 -0.002 0.000 2.990 184 D HA 0.246 4.886 4.640 -0.000 0.000 0.227 184 D C -2.266 174.046 176.300 0.020 0.000 1.249 184 D CA -1.651 52.349 54.000 0.001 0.000 0.891 184 D CB 2.964 43.733 40.800 -0.052 0.000 1.647 184 D HN 0.093 nan 8.370 nan 0.000 0.530 185 P HA 0.038 nan 4.420 nan 0.000 0.226 185 P C 0.805 178.145 177.300 0.066 0.000 1.146 185 P CA 1.024 64.138 63.100 0.023 0.000 0.773 185 P CB 0.008 31.707 31.700 -0.002 0.000 0.772 186 G N 0.845 109.668 108.800 0.038 0.000 2.350 186 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.298 186 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.298 186 G C 0.067 175.094 174.900 0.212 0.000 1.037 186 G CA -0.510 44.614 45.100 0.040 0.000 1.074 186 G HN 0.216 nan 8.290 nan 0.000 0.511 187 I N 0.136 120.788 120.570 0.137 0.000 2.668 187 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 187 I C 1.723 177.886 176.117 0.076 0.000 1.168 187 I CA 1.832 63.140 61.300 0.013 0.000 1.424 187 I CB 0.123 38.083 38.000 -0.067 0.000 1.377 187 I HN 1.310 nan 8.210 nan 0.000 0.560 188 G N 5.947 114.694 108.800 -0.089 0.000 2.194 188 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 188 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 188 G C -0.048 174.627 174.900 -0.374 0.000 0.987 188 G CA -0.526 44.453 45.100 -0.201 0.000 0.635 188 G HN 0.405 nan 8.290 nan 0.000 0.520 189 F N 0.330 120.233 119.950 -0.078 0.000 2.444 189 F HA 0.652 5.179 4.527 -0.000 0.000 0.342 189 F C 1.068 176.838 175.800 -0.049 0.000 1.121 189 F CA -0.053 57.885 58.000 -0.105 0.000 0.997 189 F CB 2.017 40.891 39.000 -0.212 0.000 1.130 189 F HN 0.990 nan 8.300 nan 0.000 0.454 190 A N 2.304 125.192 122.820 0.113 0.000 2.832 190 A HA -0.253 4.067 4.320 -0.000 0.000 0.280 190 A C -0.113 177.606 177.584 0.226 0.000 1.464 190 A CA 1.059 53.180 52.037 0.140 0.000 0.804 190 A CB -2.295 16.786 19.000 0.135 0.000 1.020 190 A HN 0.699 nan 8.150 nan 0.000 0.563 191 K N -0.172 120.299 120.400 0.119 0.000 2.501 191 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 191 K C 0.305 176.905 176.600 -0.001 0.000 0.934 191 K CA -0.140 56.197 56.287 0.083 0.000 0.797 191 K CB 1.823 34.312 32.500 -0.018 0.000 1.270 191 K HN 0.539 nan 8.250 nan 0.000 0.431 192 T N -1.241 113.314 114.554 0.001 0.000 2.766 192 T HA 0.136 4.486 4.350 -0.000 0.000 0.295 192 T C -1.849 172.788 174.700 -0.105 0.000 1.024 192 T CA -1.232 60.842 62.100 -0.044 0.000 1.018 192 T CB 0.564 69.418 68.868 -0.023 0.000 1.002 192 T HN 0.190 nan 8.240 nan 0.000 0.532 193 P HA -0.023 nan 4.420 nan 0.000 0.218 193 P C 1.136 178.358 177.300 -0.130 0.000 1.149 193 P CA 0.946 63.928 63.100 -0.196 0.000 0.817 193 P CB 0.048 31.404 31.700 -0.573 0.000 0.785 194 E N -0.675 119.456 120.200 -0.114 0.000 2.158 194 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 194 E C 2.111 178.667 176.600 -0.074 0.000 0.982 194 E CA 0.899 57.266 56.400 -0.054 0.000 0.823 194 E CB -0.769 28.916 29.700 -0.025 0.000 0.766 194 E HN 0.350 nan 8.360 nan 0.000 0.468 195 Q N 0.487 120.229 119.800 -0.096 0.000 2.096 195 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 195 Q C 1.759 177.640 176.000 -0.199 0.000 0.982 195 Q CA 1.185 56.903 55.803 -0.142 0.000 0.850 195 Q CB -0.163 28.492 28.738 -0.137 0.000 0.901 195 Q HN 0.272 nan 8.270 nan 0.000 0.422 196 N N 0.675 119.223 118.700 -0.254 0.000 2.094 196 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 196 N C 1.809 177.089 175.510 -0.383 0.000 1.023 196 N CA 1.150 53.923 53.050 -0.461 0.000 0.857 196 N CB -0.218 37.758 38.487 -0.852 0.000 1.013 196 N HN 0.266 nan 8.380 nan 0.000 0.426 197 L N 0.901 122.026 121.223 -0.163 0.000 2.141 197 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 197 L C 2.426 179.279 176.870 -0.028 0.000 1.094 197 L CA 0.897 55.740 54.840 0.005 0.000 0.763 197 L CB -0.271 41.840 42.059 0.087 0.000 0.908 197 L HN 0.220 nan 8.230 nan 0.000 0.437 198 E N 0.475 120.631 120.200 -0.073 0.000 2.112 198 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 198 E C 2.263 178.808 176.600 -0.091 0.000 0.979 198 E CA 0.902 57.259 56.400 -0.071 0.000 0.814 198 E CB 0.083 29.728 29.700 -0.090 0.000 0.762 198 E HN 0.408 nan 8.360 nan 0.000 0.460 199 A N 1.225 123.963 122.820 -0.136 0.000 1.902 199 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 199 A C 2.175 179.709 177.584 -0.083 0.000 1.181 199 A CA 1.397 53.353 52.037 -0.136 0.000 0.623 199 A CB -0.397 18.496 19.000 -0.180 0.000 0.818 199 A HN 0.268 nan 8.150 nan 0.000 0.443 200 M N -0.866 118.691 119.600 -0.073 0.000 2.080 200 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 200 M C 2.205 178.512 176.300 0.011 0.000 1.068 200 M CA 1.882 57.180 55.300 -0.003 0.000 1.109 200 M CB -1.218 31.419 32.600 0.062 0.000 1.342 200 M HN 0.532 nan 8.290 nan 0.000 0.405 201 R N 0.292 120.794 120.500 0.003 0.000 2.127 201 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 201 R C 0.861 177.159 176.300 -0.004 0.000 1.134 201 R CA 1.289 57.393 56.100 0.005 0.000 0.975 201 R CB 0.058 30.359 30.300 0.001 0.000 0.865 201 R HN 0.431 nan 8.270 nan 0.000 0.447 202 N N -0.266 118.423 118.700 -0.019 0.000 2.200 202 N HA 0.036 4.776 4.740 -0.000 0.000 0.224 202 N C 0.940 176.440 175.510 -0.017 0.000 1.179 202 N CA -0.061 52.976 53.050 -0.021 0.000 0.877 202 N CB 0.598 39.062 38.487 -0.039 0.000 1.072 202 N HN 0.198 nan 8.380 nan 0.000 0.519 203 L N 1.681 122.899 121.223 -0.007 0.000 2.089 203 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 203 L C 2.540 179.424 176.870 0.022 0.000 1.079 203 L CA 1.513 56.357 54.840 0.007 0.000 0.758 203 L CB -0.191 41.882 42.059 0.024 0.000 0.891 203 L HN 0.258 nan 8.230 nan 0.000 0.433 204 E N 0.116 120.328 120.200 0.021 0.000 2.331 204 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 204 E C 1.619 178.234 176.600 0.025 0.000 1.008 204 E CA 1.237 57.653 56.400 0.027 0.000 0.843 204 E CB -0.424 29.286 29.700 0.017 0.000 0.761 204 E HN 0.631 nan 8.360 nan 0.000 0.507 205 Q N 0.197 120.006 119.800 0.016 0.000 2.369 205 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 205 Q C 2.313 178.334 176.000 0.036 0.000 0.963 205 Q CA 0.670 56.482 55.803 0.015 0.000 0.894 205 Q CB -0.032 28.706 28.738 -0.001 0.000 0.965 205 Q HN 0.372 nan 8.270 nan 0.000 0.475 206 L N 0.688 121.940 121.223 0.049 0.000 2.376 206 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 206 L C 1.386 178.328 176.870 0.120 0.000 1.133 206 L CA 0.354 55.245 54.840 0.084 0.000 0.816 206 L CB -0.467 41.645 42.059 0.088 0.000 0.933 206 L HN 0.255 nan 8.230 nan 0.000 0.449 207 N N 0.477 119.235 118.700 0.098 0.000 2.309 207 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 207 N C 1.955 177.510 175.510 0.074 0.000 1.018 207 N CA 1.491 54.603 53.050 0.104 0.000 0.876 207 N CB -0.409 38.116 38.487 0.064 0.000 0.972 207 N HN 0.388 nan 8.380 nan 0.000 0.434 208 V N -1.088 118.859 119.914 0.056 0.000 2.759 208 V HA -0.042 4.078 4.120 -0.000 0.000 0.256 208 V C 1.897 178.023 176.094 0.053 0.000 1.080 208 V CA 1.107 63.427 62.300 0.033 0.000 1.101 208 V CB -0.871 30.965 31.823 0.021 0.000 0.698 208 V HN 0.140 nan 8.190 nan 0.000 0.477 209 L N 1.216 122.509 121.223 0.117 0.000 2.362 209 L HA 0.226 4.566 4.340 -0.000 0.000 0.219 209 L C 2.124 179.019 176.870 0.043 0.000 1.134 209 L CA 1.162 56.112 54.840 0.184 0.000 0.807 209 L CB -0.772 41.492 42.059 0.342 0.000 0.927 209 L HN 0.682 nan 8.230 nan 0.000 0.447 210 G N -1.620 107.187 108.800 0.011 0.000 2.157 210 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.239 210 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.239 210 G C -0.084 174.791 174.900 -0.042 0.000 0.982 210 G CA -0.320 44.711 45.100 -0.114 0.000 0.650 210 G HN 0.297 nan 8.290 nan 0.000 0.527 211 Y N 0.051 120.596 120.300 0.407 0.000 2.528 211 Y HA 0.596 5.146 4.550 -0.000 0.000 0.335 211 Y C -2.030 174.086 175.900 0.361 0.000 1.093 211 Y CA -2.604 55.717 58.100 0.370 0.000 1.134 211 Y CB 1.487 40.063 38.460 0.193 0.000 1.253 211 Y HN -0.062 nan 8.280 nan 0.000 0.478 212 P HA 0.089 nan 4.420 nan 0.000 0.269 212 P C -1.160 176.290 177.300 0.250 0.000 1.209 212 P CA -0.044 63.093 63.100 0.063 0.000 0.776 212 P CB 0.656 32.226 31.700 -0.217 0.000 0.876 213 V N 3.829 123.912 119.914 0.282 0.000 2.604 213 V HA 0.418 4.538 4.120 -0.000 0.000 0.305 213 V C -0.062 176.214 176.094 0.304 0.000 1.043 213 V CA -0.686 61.758 62.300 0.239 0.000 0.888 213 V CB 1.713 33.654 31.823 0.197 0.000 0.995 213 V HN 0.395 nan 8.190 nan 0.000 0.429 214 L N 4.957 126.302 121.223 0.202 0.000 2.322 214 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 214 L C -1.052 175.887 176.870 0.114 0.000 1.014 214 L CA -0.576 54.376 54.840 0.187 0.000 0.815 214 L CB 1.557 43.605 42.059 -0.019 0.000 1.247 214 L HN 0.630 nan 8.230 nan 0.000 0.421 215 L N 4.689 125.990 121.223 0.129 0.000 2.296 215 L HA 0.757 5.097 4.340 -0.000 0.000 0.286 215 L C -0.033 176.898 176.870 0.102 0.000 1.023 215 L CA 0.046 54.949 54.840 0.104 0.000 0.812 215 L CB 1.547 43.672 42.059 0.110 0.000 1.223 215 L HN 0.637 nan 8.230 nan 0.000 0.421 216 G N 1.644 110.505 108.800 0.101 0.000 2.671 216 G HA2 0.447 4.407 3.960 -0.000 0.000 0.318 216 G HA3 0.447 4.407 3.960 -0.000 0.000 0.318 216 G C 0.243 175.248 174.900 0.174 0.000 1.250 216 G CA 0.282 45.453 45.100 0.119 0.000 1.028 216 G HN 0.745 nan 8.290 nan 0.000 0.501 217 T N -1.796 112.874 114.554 0.193 0.000 3.058 217 T HA 0.262 4.612 4.350 -0.000 0.000 0.278 217 T C 1.132 175.967 174.700 0.225 0.000 0.974 217 T CA -0.003 62.265 62.100 0.280 0.000 0.893 217 T CB 0.385 69.453 68.868 0.335 0.000 1.138 217 T HN 0.407 nan 8.240 nan 0.000 0.529 218 S N 2.060 117.878 115.700 0.197 0.000 2.629 218 S HA 0.153 4.623 4.470 -0.000 0.000 0.302 218 S C 0.958 175.680 174.600 0.203 0.000 1.244 218 S CA 0.081 58.414 58.200 0.222 0.000 1.098 218 S CB -0.490 62.915 63.200 0.341 0.000 0.858 218 S HN 0.593 nan 8.310 nan 0.000 0.502 219 R N 0.768 121.309 120.500 0.069 0.000 3.994 219 R HA -0.175 4.165 4.340 -0.000 0.000 0.403 219 R C 0.034 176.326 176.300 -0.013 0.000 1.126 219 R CA 1.242 57.324 56.100 -0.030 0.000 1.143 219 R CB -1.643 28.560 30.300 -0.161 0.000 1.695 219 R HN 0.576 nan 8.270 nan 0.000 0.555 220 K N 0.283 120.713 120.400 0.049 0.000 2.336 220 K HA 0.027 4.347 4.320 -0.000 0.000 0.262 220 K C 1.292 177.921 176.600 0.050 0.000 0.992 220 K CA 0.744 57.093 56.287 0.102 0.000 0.927 220 K CB 0.717 33.389 32.500 0.287 0.000 0.956 220 K HN 0.067 nan 8.250 nan 0.000 0.495 221 S N 2.261 118.017 115.700 0.093 0.000 2.400 221 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 221 S C 1.694 176.374 174.600 0.134 0.000 1.025 221 S CA 1.711 59.959 58.200 0.079 0.000 0.993 221 S CB -0.410 62.828 63.200 0.062 0.000 0.808 221 S HN 0.603 nan 8.310 nan 0.000 0.478 222 F N 0.578 120.533 119.950 0.008 0.000 2.365 222 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 222 F C 1.690 177.533 175.800 0.072 0.000 1.090 222 F CA 0.693 58.713 58.000 0.033 0.000 1.408 222 F CB -0.444 38.547 39.000 -0.015 0.000 1.060 222 F HN 0.187 nan 8.300 nan 0.000 0.534 223 I N 1.444 121.596 120.570 -0.697 0.000 2.252 223 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 223 I C 2.894 178.889 176.117 -0.203 0.000 1.102 223 I CA 1.289 62.263 61.300 -0.543 0.000 1.385 223 I CB -1.246 36.453 38.000 -0.502 0.000 1.064 223 I HN 0.373 nan 8.210 nan 0.000 0.414 224 G N 0.044 108.776 108.800 -0.113 0.000 2.418 224 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 224 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 224 G C 1.657 176.555 174.900 -0.004 0.000 1.158 224 G CA 0.781 45.854 45.100 -0.045 0.000 0.771 224 G HN 0.426 nan 8.290 nan 0.000 0.545 225 H N 0.174 119.223 119.070 -0.035 0.000 2.423 225 H HA 0.024 4.580 4.556 -0.000 0.000 0.297 225 H C 2.447 177.771 175.328 -0.008 0.000 1.075 225 H CA 1.470 57.519 56.048 0.001 0.000 1.342 225 H CB 0.141 29.932 29.762 0.050 0.000 1.395 225 H HN 0.212 nan 8.280 nan 0.000 0.530 226 V N 0.876 120.817 119.914 0.046 0.000 2.331 226 V HA -0.156 3.964 4.120 -0.000 0.000 0.242 226 V C 2.812 178.871 176.094 -0.058 0.000 1.034 226 V CA 1.117 63.422 62.300 0.008 0.000 1.027 226 V CB -0.288 31.553 31.823 0.030 0.000 0.667 226 V HN 0.295 nan 8.190 nan 0.000 0.457 227 L N -0.348 120.835 121.223 -0.068 0.000 2.418 227 L HA 0.107 4.447 4.340 -0.000 0.000 0.218 227 L C 0.808 177.637 176.870 -0.067 0.000 1.125 227 L CA 0.643 55.444 54.840 -0.065 0.000 0.835 227 L CB -0.318 41.699 42.059 -0.070 0.000 0.953 227 L HN 0.457 nan 8.230 nan 0.000 0.454 228 D N 1.104 121.456 120.400 -0.079 0.000 2.828 228 D HA -0.203 4.437 4.640 -0.000 0.000 0.241 228 D C -0.878 175.389 176.300 -0.055 0.000 1.142 228 D CA 0.648 54.603 54.000 -0.075 0.000 0.755 228 D CB -0.923 39.828 40.800 -0.082 0.000 1.014 228 D HN 0.111 nan 8.370 nan 0.000 0.420 229 L N 0.941 122.132 121.223 -0.053 0.000 2.455 229 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 229 L C -1.984 174.858 176.870 -0.045 0.000 0.968 229 L CA -1.829 52.982 54.840 -0.048 0.000 0.827 229 L CB 2.395 44.423 42.059 -0.052 0.000 1.317 229 L HN -0.046 nan 8.230 nan 0.000 0.407 230 P HA 0.033 nan 4.420 nan 0.000 0.274 230 P C 0.861 178.132 177.300 -0.048 0.000 1.256 230 P CA -0.277 62.800 63.100 -0.039 0.000 0.795 230 P CB 1.432 33.112 31.700 -0.033 0.000 1.038 231 V N 0.614 120.497 119.914 -0.051 0.000 2.439 231 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 231 V C 1.922 177.967 176.094 -0.083 0.000 1.074 231 V CA 2.702 64.960 62.300 -0.069 0.000 1.076 231 V CB -1.087 30.692 31.823 -0.072 0.000 0.664 231 V HN 0.768 nan 8.190 nan 0.000 0.461 232 E N -1.218 118.942 120.200 -0.068 0.000 2.481 232 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 232 E C 0.973 177.542 176.600 -0.052 0.000 1.027 232 E CA 0.149 56.509 56.400 -0.066 0.000 0.900 232 E CB 0.075 29.741 29.700 -0.057 0.000 0.993 232 E HN 0.619 nan 8.360 nan 0.000 0.482 233 E N 1.203 121.372 120.200 -0.051 0.000 2.496 233 E HA 0.192 4.542 4.350 -0.000 0.000 0.200 233 E C 0.273 176.842 176.600 -0.051 0.000 1.016 233 E CA -0.069 56.304 56.400 -0.045 0.000 0.962 233 E CB 0.340 30.015 29.700 -0.041 0.000 1.071 233 E HN 0.263 nan 8.360 nan 0.000 0.457 234 R N 0.191 120.655 120.500 -0.059 0.000 2.552 234 R HA 0.280 4.620 4.340 -0.000 0.000 0.314 234 R C 1.762 178.029 176.300 -0.054 0.000 1.041 234 R CA -0.110 55.949 56.100 -0.068 0.000 1.076 234 R CB 0.267 30.515 30.300 -0.086 0.000 1.290 234 R HN 0.058 nan 8.270 nan 0.000 0.563 235 L N 0.692 121.892 121.223 -0.037 0.000 2.093 235 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 235 L C 1.350 178.210 176.870 -0.018 0.000 1.085 235 L CA 1.684 56.512 54.840 -0.020 0.000 0.755 235 L CB 0.250 42.302 42.059 -0.012 0.000 0.904 235 L HN 0.127 nan 8.230 nan 0.000 0.435 236 E N -0.465 119.719 120.200 -0.026 0.000 2.107 236 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 236 E C 1.990 178.571 176.600 -0.031 0.000 0.982 236 E CA 1.072 57.458 56.400 -0.023 0.000 0.809 236 E CB -0.360 29.326 29.700 -0.024 0.000 0.756 236 E HN 0.550 nan 8.360 nan 0.000 0.459 237 G N -0.324 108.444 108.800 -0.054 0.000 2.430 237 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 237 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 237 G C 1.588 176.438 174.900 -0.084 0.000 1.146 237 G CA 1.022 46.073 45.100 -0.083 0.000 0.793 237 G HN 0.199 nan 8.290 nan 0.000 0.537 238 T N 1.139 115.657 114.554 -0.059 0.000 2.708 238 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 238 T C 2.516 177.224 174.700 0.013 0.000 1.037 238 T CA 1.494 63.586 62.100 -0.013 0.000 1.146 238 T CB -0.573 68.307 68.868 0.019 0.000 0.865 238 T HN 0.333 nan 8.240 nan 0.000 0.435 239 G N 1.127 109.931 108.800 0.007 0.000 2.440 239 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 239 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 239 G C 1.822 176.734 174.900 0.020 0.000 1.154 239 G CA 1.016 46.126 45.100 0.017 0.000 0.767 239 G HN 0.591 nan 8.290 nan 0.000 0.552 240 A N 0.802 123.628 122.820 0.010 0.000 1.877 240 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 240 A C 2.688 180.296 177.584 0.040 0.000 1.186 240 A CA 2.918 54.965 52.037 0.017 0.000 0.620 240 A CB -1.252 17.750 19.000 0.003 0.000 0.822 240 A HN 0.608 nan 8.150 nan 0.000 0.443 241 T N -2.732 111.852 114.554 0.050 0.000 2.833 241 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 241 T C 1.674 176.432 174.700 0.096 0.000 1.054 241 T CA 1.587 63.749 62.100 0.103 0.000 1.135 241 T CB -0.676 68.290 68.868 0.164 0.000 0.869 241 T HN 0.049 nan 8.240 nan 0.000 0.466 242 V N 0.687 120.646 119.914 0.075 0.000 2.358 242 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 242 V C 3.135 179.263 176.094 0.057 0.000 1.047 242 V CA 1.517 63.859 62.300 0.070 0.000 1.035 242 V CB -0.778 31.081 31.823 0.061 0.000 0.658 242 V HN 0.678 nan 8.190 nan 0.000 0.452 243 C N -0.703 118.625 119.300 0.047 0.000 2.453 243 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 243 C C 2.608 177.622 174.990 0.040 0.000 1.262 243 C CA 0.867 59.907 59.018 0.038 0.000 1.718 243 C CB -0.955 26.803 27.740 0.029 0.000 2.031 243 C HN 0.571 nan 8.230 nan 0.000 0.480 244 L N 1.745 122.997 121.223 0.048 0.000 2.046 244 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 244 L C 2.439 179.340 176.870 0.053 0.000 1.077 244 L CA 2.349 57.219 54.840 0.049 0.000 0.747 244 L CB -1.251 40.843 42.059 0.059 0.000 0.896 244 L HN 0.350 nan 8.230 nan 0.000 0.432 245 G N -0.594 108.245 108.800 0.064 0.000 2.418 245 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 245 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 245 G C 1.626 176.561 174.900 0.059 0.000 1.158 245 G CA 1.098 46.239 45.100 0.068 0.000 0.771 245 G HN 0.462 nan 8.290 nan 0.000 0.545 246 I N 0.111 120.711 120.570 0.051 0.000 2.252 246 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 246 I C 2.683 178.819 176.117 0.032 0.000 1.102 246 I CA 0.912 62.235 61.300 0.039 0.000 1.385 246 I CB -0.135 37.884 38.000 0.031 0.000 1.064 246 I HN 0.106 nan 8.210 nan 0.000 0.414 247 E N 1.604 121.822 120.200 0.030 0.000 2.160 247 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 247 E C 1.558 178.172 176.600 0.024 0.000 0.991 247 E CA 1.226 57.639 56.400 0.023 0.000 0.810 247 E CB 0.073 29.786 29.700 0.021 0.000 0.742 247 E HN 0.453 nan 8.360 nan 0.000 0.466 248 K N -1.007 119.413 120.400 0.033 0.000 2.437 248 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 248 K C 0.700 177.327 176.600 0.045 0.000 1.024 248 K CA 0.468 56.775 56.287 0.034 0.000 1.148 248 K CB 0.569 33.090 32.500 0.036 0.000 0.860 248 K HN 0.206 nan 8.250 nan 0.000 0.515 249 G N 1.093 109.922 108.800 0.049 0.000 2.131 249 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 249 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 249 G C 0.214 175.177 174.900 0.105 0.000 0.990 249 G CA -0.535 44.605 45.100 0.066 0.000 0.671 249 G HN 0.309 nan 8.290 nan 0.000 0.521 250 C N 0.223 119.578 119.300 0.093 0.000 2.676 250 C HA 0.488 4.948 4.460 -0.000 0.000 0.416 250 C C 1.753 176.779 174.990 0.060 0.000 1.299 250 C CA 0.258 59.342 59.018 0.110 0.000 2.048 250 C CB 1.079 28.885 27.740 0.109 0.000 2.713 250 C HN 0.597 nan 8.230 nan 0.000 0.624 251 E N -0.006 120.208 120.200 0.023 0.000 2.307 251 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 251 E C -0.494 175.783 176.600 -0.537 0.000 0.975 251 E CA 0.759 56.995 56.400 -0.273 0.000 0.878 251 E CB 0.174 29.610 29.700 -0.440 0.000 0.845 251 E HN 0.644 nan 8.360 nan 0.000 0.488 252 F N -0.448 119.501 119.950 -0.002 0.000 2.576 252 F HA 0.479 5.006 4.527 -0.000 0.000 0.313 252 F C -0.533 175.280 175.800 0.022 0.000 1.078 252 F CA -1.663 56.337 58.000 0.000 0.000 0.921 252 F CB 1.722 40.712 39.000 -0.016 0.000 1.232 252 F HN -0.331 nan 8.300 nan 0.000 0.459 253 V N 0.049 120.092 119.914 0.216 0.000 2.588 253 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 253 V C -0.754 175.409 176.094 0.115 0.000 1.042 253 V CA -1.011 61.376 62.300 0.146 0.000 0.877 253 V CB 1.794 33.681 31.823 0.107 0.000 0.996 253 V HN 0.891 nan 8.190 nan 0.000 0.425 254 R N 3.536 124.084 120.500 0.080 0.000 2.204 254 R HA 0.723 5.063 4.340 -0.000 0.000 0.341 254 R C -0.751 175.554 176.300 0.008 0.000 1.035 254 R CA -0.227 55.889 56.100 0.027 0.000 0.887 254 R CB 1.306 31.610 30.300 0.007 0.000 1.114 254 R HN 1.076 nan 8.270 nan 0.000 0.473 255 V N 1.156 121.059 119.914 -0.019 0.000 2.962 255 V HA 0.408 4.528 4.120 -0.000 0.000 0.313 255 V C -0.060 175.999 176.094 -0.058 0.000 1.099 255 V CA -0.717 61.586 62.300 0.005 0.000 0.971 255 V CB 1.999 33.852 31.823 0.051 0.000 1.028 255 V HN 0.820 nan 8.190 nan 0.000 0.430 256 H N 0.394 119.492 119.070 0.046 0.000 2.355 256 H HA 0.218 4.774 4.556 -0.000 0.000 0.303 256 H C 0.346 175.707 175.328 0.056 0.000 1.061 256 H CA 1.613 57.696 56.048 0.059 0.000 1.368 256 H CB 0.272 30.068 29.762 0.056 0.000 1.412 256 H HN 0.723 nan 8.280 nan 0.000 0.523 257 D N 1.720 122.229 120.400 0.182 0.000 2.619 257 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 257 D C 0.952 177.289 176.300 0.062 0.000 1.133 257 D CA 0.048 54.110 54.000 0.104 0.000 1.017 257 D CB 1.223 42.068 40.800 0.074 0.000 1.077 257 D HN 0.126 nan 8.370 nan 0.000 0.503 258 V N 1.702 121.643 119.914 0.045 0.000 2.332 258 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 258 V C 2.598 178.689 176.094 -0.005 0.000 1.055 258 V CA 1.617 63.919 62.300 0.002 0.000 1.038 258 V CB -0.331 31.470 31.823 -0.037 0.000 0.651 258 V HN 0.429 nan 8.190 nan 0.000 0.450 259 K N 0.043 120.446 120.400 0.004 0.000 2.002 259 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 259 K C 2.143 178.745 176.600 0.003 0.000 1.048 259 K CA 2.117 58.402 56.287 -0.002 0.000 0.930 259 K CB -0.062 32.441 32.500 0.005 0.000 0.714 259 K HN 0.488 nan 8.250 nan 0.000 0.438 260 E N 0.269 120.477 120.200 0.012 0.000 2.028 260 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 260 E C 2.022 178.632 176.600 0.016 0.000 0.988 260 E CA 1.401 57.809 56.400 0.013 0.000 0.799 260 E CB -0.092 29.618 29.700 0.016 0.000 0.755 260 E HN 0.256 nan 8.360 nan 0.000 0.447 261 M N 0.282 119.895 119.600 0.022 0.000 2.175 261 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 261 M C 2.385 178.700 176.300 0.025 0.000 1.063 261 M CA 1.288 56.606 55.300 0.029 0.000 1.119 261 M CB -1.181 31.443 32.600 0.040 0.000 1.377 261 M HN 0.139 nan 8.290 nan 0.000 0.415 262 S N 0.304 116.011 115.700 0.012 0.000 2.383 262 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 262 S C 2.094 176.701 174.600 0.013 0.000 1.026 262 S CA 1.025 59.228 58.200 0.006 0.000 0.981 262 S CB 0.025 63.205 63.200 -0.033 0.000 0.818 262 S HN 0.461 nan 8.310 nan 0.000 0.472 263 R N 0.133 120.638 120.500 0.009 0.000 2.066 263 R HA 0.067 4.407 4.340 -0.000 0.000 0.232 263 R C 2.627 178.936 176.300 0.015 0.000 1.131 263 R CA 1.870 57.977 56.100 0.010 0.000 0.955 263 R CB -0.368 29.936 30.300 0.007 0.000 0.851 263 R HN 0.486 nan 8.270 nan 0.000 0.432 264 M N 0.083 119.693 119.600 0.017 0.000 2.117 264 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 264 M C 2.576 178.890 176.300 0.022 0.000 1.065 264 M CA 1.707 57.019 55.300 0.019 0.000 1.114 264 M CB -0.478 32.135 32.600 0.021 0.000 1.361 264 M HN 0.235 nan 8.290 nan 0.000 0.408 265 A N 0.900 123.737 122.820 0.029 0.000 1.892 265 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 265 A C 2.193 179.793 177.584 0.026 0.000 1.188 265 A CA 2.385 54.441 52.037 0.032 0.000 0.631 265 A CB -0.793 18.234 19.000 0.045 0.000 0.822 265 A HN 0.505 nan 8.150 nan 0.000 0.447 266 K N -1.589 118.827 120.400 0.027 0.000 2.097 266 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 266 K C 2.039 178.648 176.600 0.014 0.000 1.050 266 K CA 1.719 58.020 56.287 0.022 0.000 0.938 266 K CB -0.218 32.297 32.500 0.025 0.000 0.718 266 K HN 0.367 nan 8.250 nan 0.000 0.442 267 M N 0.452 120.060 119.600 0.013 0.000 2.132 267 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 267 M C 1.840 178.146 176.300 0.009 0.000 1.065 267 M CA 1.424 56.730 55.300 0.010 0.000 1.122 267 M CB -0.112 32.493 32.600 0.009 0.000 1.365 267 M HN 0.150 nan 8.290 nan 0.000 0.411 268 M N 0.319 119.926 119.600 0.012 0.000 2.073 268 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 268 M C 1.765 178.070 176.300 0.007 0.000 1.070 268 M CA 1.857 57.164 55.300 0.012 0.000 1.103 268 M CB -1.771 30.839 32.600 0.016 0.000 1.321 268 M HN 0.233 nan 8.290 nan 0.000 0.405 269 D N 0.376 120.780 120.400 0.006 0.000 2.116 269 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 269 D C 1.960 178.259 176.300 -0.002 0.000 0.998 269 D CA 1.892 55.892 54.000 -0.000 0.000 0.836 269 D CB -0.292 40.506 40.800 -0.003 0.000 0.951 269 D HN 0.391 nan 8.370 nan 0.000 0.449 270 A N 0.249 123.070 122.820 0.001 0.000 1.930 270 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 270 A C 2.278 179.862 177.584 -0.001 0.000 1.175 270 A CA 1.339 53.376 52.037 -0.000 0.000 0.627 270 A CB -0.464 18.537 19.000 0.002 0.000 0.815 270 A HN 0.162 nan 8.150 nan 0.000 0.443 271 M N -0.280 119.321 119.600 0.001 0.000 2.123 271 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 271 M C 2.122 178.421 176.300 -0.002 0.000 1.069 271 M CA 1.738 57.038 55.300 0.000 0.000 1.133 271 M CB -0.546 32.055 32.600 0.003 0.000 1.356 271 M HN 0.650 nan 8.290 nan 0.000 0.415 272 I N -2.163 118.407 120.570 -0.001 0.000 3.176 272 I HA 0.185 4.355 4.170 -0.000 0.000 0.275 272 I C 1.086 177.198 176.117 -0.009 0.000 1.298 272 I CA 0.756 62.053 61.300 -0.004 0.000 1.445 272 I CB -0.924 37.075 38.000 -0.001 0.000 1.075 272 I HN 0.493 nan 8.210 nan 0.000 0.482 273 G N 2.109 110.904 108.800 -0.009 0.000 2.160 273 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 273 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 273 G C 0.288 175.180 174.900 -0.015 0.000 1.022 273 G CA 0.546 45.639 45.100 -0.012 0.000 0.741 273 G HN 0.667 nan 8.290 nan 0.000 0.508 274 K N 0.000 120.392 120.400 -0.014 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 274 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543