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 3h2c_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNXXXX XXXXXGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGXESTRXXX 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 0.000 176.383 176.600 -0.362 0.000 0.988 2 K CA 0.000 56.165 56.287 -0.203 0.000 0.838 2 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 3 W N 1.588 122.831 121.300 -0.095 0.000 2.415 3 W HA 0.480 5.140 4.660 -0.000 0.000 0.355 3 W C 0.838 177.311 176.519 -0.077 0.000 1.161 3 W CA 0.511 57.784 57.345 -0.121 0.000 1.315 3 W CB 1.707 30.980 29.460 -0.311 0.000 1.261 3 W HN 0.903 nan 8.180 nan 0.000 0.636 4 D N -0.579 119.970 120.400 0.249 0.000 2.503 4 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 4 D C -0.478 175.980 176.300 0.263 0.000 1.183 4 D CA -0.161 53.952 54.000 0.187 0.000 0.827 4 D CB -0.671 40.220 40.800 0.150 0.000 1.034 4 D HN 0.370 nan 8.370 nan 0.000 0.510 5 Y N -1.175 119.230 120.300 0.174 0.000 2.662 5 Y HA 0.751 5.301 4.550 0.000 0.000 0.335 5 Y C -1.164 174.787 175.900 0.085 0.000 1.066 5 Y CA -1.345 56.824 58.100 0.115 0.000 1.116 5 Y CB 1.232 39.760 38.460 0.112 0.000 1.308 5 Y HN -0.370 nan 8.280 nan 0.000 0.502 6 D N 0.946 121.450 120.400 0.173 0.000 2.342 6 D HA 0.299 4.939 4.640 -0.000 0.000 0.243 6 D C -1.216 175.161 176.300 0.128 0.000 1.019 6 D CA -0.472 53.551 54.000 0.037 0.000 0.864 6 D CB 2.428 43.265 40.800 0.063 0.000 1.315 6 D HN 0.660 nan 8.370 nan 0.000 0.468 7 L N 3.201 124.444 121.223 0.034 0.000 2.334 7 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 7 L C 0.106 177.039 176.870 0.105 0.000 1.108 7 L CA -0.202 54.704 54.840 0.110 0.000 0.875 7 L CB -0.170 41.941 42.059 0.087 0.000 1.246 7 L HN 0.140 nan 8.230 nan 0.000 0.439 8 R N 3.312 123.888 120.500 0.127 0.000 2.390 8 R HA 0.293 4.633 4.340 -0.000 0.000 0.291 8 R C -0.664 175.706 176.300 0.116 0.000 1.070 8 R CA -0.315 55.850 56.100 0.108 0.000 1.014 8 R CB 1.110 31.470 30.300 0.100 0.000 1.007 8 R HN 0.559 nan 8.270 nan 0.000 0.466 9 C N 2.565 121.940 119.300 0.125 0.000 3.452 9 C HA 0.270 4.730 4.460 -0.000 0.000 0.251 9 C C 1.328 176.452 174.990 0.222 0.000 1.160 9 C CA -0.475 58.644 59.018 0.169 0.000 1.328 9 C CB 0.117 27.929 27.740 0.119 0.000 1.819 9 C HN 1.129 nan 8.230 nan 0.000 0.543 10 G N 3.355 112.273 108.800 0.198 0.000 2.693 10 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.354 10 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.354 10 G C 1.097 176.029 174.900 0.054 0.000 1.207 10 G CA 1.438 46.631 45.100 0.155 0.000 0.958 10 G HN 0.771 nan 8.290 nan 0.000 0.560 11 E N -0.408 119.769 120.200 -0.039 0.000 2.265 11 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 11 E C 0.570 176.903 176.600 -0.444 0.000 0.996 11 E CA 1.156 57.355 56.400 -0.335 0.000 0.832 11 E CB -0.101 29.227 29.700 -0.621 0.000 0.756 11 E HN 0.614 nan 8.360 nan 0.000 0.491 12 Y N 0.295 120.580 120.300 -0.025 0.000 2.528 12 Y HA 0.497 5.047 4.550 0.000 0.000 0.335 12 Y C 0.092 175.975 175.900 -0.028 0.000 1.093 12 Y CA -1.052 57.016 58.100 -0.053 0.000 1.134 12 Y CB 2.156 40.538 38.460 -0.129 0.000 1.253 12 Y HN -0.327 nan 8.280 nan 0.000 0.478 13 T N 3.047 117.684 114.554 0.138 0.000 2.928 13 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 13 T C -1.097 173.626 174.700 0.039 0.000 1.000 13 T CA -0.724 61.420 62.100 0.074 0.000 0.989 13 T CB 0.576 69.473 68.868 0.048 0.000 1.005 13 T HN 0.400 nan 8.240 nan 0.000 0.442 14 L N 3.683 124.914 121.223 0.013 0.000 2.337 14 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 14 L C 0.805 177.619 176.870 -0.093 0.000 1.018 14 L CA -0.842 53.969 54.840 -0.047 0.000 0.876 14 L CB 0.637 42.681 42.059 -0.026 0.000 1.236 14 L HN 0.611 nan 8.230 nan 0.000 0.436 15 N N 3.095 121.736 118.700 -0.098 0.000 2.353 15 N HA 0.032 4.772 4.740 -0.000 0.000 0.248 15 N C 0.186 175.586 175.510 -0.183 0.000 1.240 15 N CA 0.197 53.179 53.050 -0.114 0.000 0.862 15 N CB 0.965 39.402 38.487 -0.084 0.000 1.086 15 N HN 0.610 nan 8.380 nan 0.000 0.453 16 L N 2.481 123.587 121.223 -0.194 0.000 2.959 16 L HA 0.226 4.566 4.340 -0.000 0.000 0.259 16 L C 0.955 177.770 176.870 -0.090 0.000 1.185 16 L CA -0.261 54.420 54.840 -0.265 0.000 0.998 16 L CB 0.026 41.784 42.059 -0.503 0.000 1.337 16 L HN 0.538 nan 8.230 nan 0.000 0.555 17 N N 0.088 118.761 118.700 -0.045 0.000 2.516 17 N HA -0.057 4.683 4.740 -0.000 0.000 0.197 17 N C 1.584 177.072 175.510 -0.036 0.000 1.064 17 N CA 0.610 53.663 53.050 0.006 0.000 0.866 17 N CB 0.375 38.875 38.487 0.021 0.000 1.255 17 N HN 0.424 nan 8.380 nan 0.000 0.447 18 E N 1.954 122.117 120.200 -0.062 0.000 2.058 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 18 E C 0.441 176.996 176.600 -0.075 0.000 0.997 18 E CA 1.099 57.461 56.400 -0.064 0.000 0.801 18 E CB -0.051 29.605 29.700 -0.073 0.000 0.746 18 E HN 0.285 nan 8.360 nan 0.000 0.450 19 K N -0.410 119.918 120.400 -0.119 0.000 2.579 19 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 19 K C -1.339 175.169 176.600 -0.153 0.000 0.990 19 K CA -0.731 55.491 56.287 -0.108 0.000 0.880 19 K CB 1.449 33.894 32.500 -0.091 0.000 1.488 19 K HN -0.167 nan 8.250 nan 0.000 0.425 20 T N 2.429 116.925 114.554 -0.097 0.000 2.761 20 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 20 T C 0.496 175.144 174.700 -0.087 0.000 0.931 20 T CA -0.327 61.705 62.100 -0.113 0.000 1.164 20 T CB -0.288 68.559 68.868 -0.035 0.000 0.876 20 T HN 0.300 nan 8.240 nan 0.000 0.534 21 L N 4.554 125.648 121.223 -0.214 0.000 2.513 21 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 21 L C 0.126 177.116 176.870 0.199 0.000 1.187 21 L CA -0.280 54.508 54.840 -0.086 0.000 0.895 21 L CB 0.076 41.928 42.059 -0.345 0.000 1.147 21 L HN 0.436 nan 8.230 nan 0.000 0.483 22 I N 4.728 125.545 120.570 0.412 0.000 2.392 22 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 22 I C 0.091 176.277 176.117 0.115 0.000 0.985 22 I CA -0.625 60.777 61.300 0.170 0.000 1.221 22 I CB 1.455 39.467 38.000 0.020 0.000 1.366 22 I HN 0.612 nan 8.210 nan 0.000 0.467 23 M N 5.073 124.723 119.600 0.083 0.000 2.101 23 M HA 0.603 5.083 4.480 -0.000 0.000 0.340 23 M C -0.048 176.233 176.300 -0.032 0.000 1.057 23 M CA -0.390 54.926 55.300 0.027 0.000 0.984 23 M CB 1.148 33.761 32.600 0.022 0.000 1.560 23 M HN 0.718 nan 8.290 nan 0.000 0.435 24 G N 6.148 114.907 108.800 -0.068 0.000 2.320 24 G HA2 0.509 4.469 3.960 -0.000 0.000 0.300 24 G HA3 0.509 4.469 3.960 -0.000 0.000 0.300 24 G C -0.387 174.450 174.900 -0.105 0.000 1.126 24 G CA -0.691 44.350 45.100 -0.099 0.000 0.896 24 G HN 0.820 nan 8.290 nan 0.000 0.436 25 I N 1.570 122.060 120.570 -0.134 0.000 2.588 25 I HA 0.101 4.271 4.170 -0.000 0.000 0.283 25 I C 0.055 176.168 176.117 -0.007 0.000 1.119 25 I CA -0.356 60.861 61.300 -0.138 0.000 1.419 25 I CB 1.148 38.931 38.000 -0.362 0.000 1.394 25 I HN 0.190 nan 8.210 nan 0.000 0.562 26 L N 7.562 128.799 121.223 0.024 0.000 2.282 26 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 26 L C -0.056 176.881 176.870 0.111 0.000 1.033 26 L CA -0.013 54.898 54.840 0.119 0.000 0.807 26 L CB 0.561 42.661 42.059 0.068 0.000 1.209 26 L HN 0.538 nan 8.230 nan 0.000 0.423 38 S N -0.695 115.021 115.700 0.027 0.000 2.632 38 S HA 0.288 4.758 4.470 -0.000 0.000 0.254 38 S C 1.279 175.931 174.600 0.087 0.000 1.291 38 S CA 0.165 58.401 58.200 0.059 0.000 0.974 38 S CB 0.662 63.894 63.200 0.054 0.000 1.016 38 S HN 0.652 nan 8.310 nan 0.000 0.579 39 Y N 0.999 121.300 120.300 0.002 0.000 2.314 39 Y HA 0.093 4.643 4.550 -0.000 0.000 0.294 39 Y C 2.132 178.034 175.900 0.004 0.000 1.119 39 Y CA 1.478 59.580 58.100 0.003 0.000 1.179 39 Y CB -0.439 38.023 38.460 0.003 0.000 1.025 39 Y HN 0.573 nan 8.280 nan 0.000 0.541 40 N N 0.832 119.552 118.700 0.033 0.000 2.142 40 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 40 N C 1.530 176.976 175.510 -0.107 0.000 1.023 40 N CA 1.953 54.978 53.050 -0.043 0.000 0.852 40 N CB -0.296 38.214 38.487 0.038 0.000 0.998 40 N HN 0.659 nan 8.380 nan 0.000 0.424 41 E N 0.427 120.588 120.200 -0.066 0.000 2.047 41 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 41 E C 1.665 178.210 176.600 -0.091 0.000 0.987 41 E CA 0.821 57.184 56.400 -0.062 0.000 0.799 41 E CB -0.323 29.358 29.700 -0.031 0.000 0.752 41 E HN 0.003 nan 8.360 nan 0.000 0.449 42 V N 1.991 121.837 119.914 -0.113 0.000 3.383 42 V HA -0.159 3.961 4.120 -0.000 0.000 0.272 42 V C 1.607 177.597 176.094 -0.173 0.000 1.181 42 V CA 1.825 64.057 62.300 -0.113 0.000 1.171 42 V CB -0.671 31.101 31.823 -0.086 0.000 0.800 42 V HN 0.358 nan 8.190 nan 0.000 0.515 43 D N -0.094 120.156 120.400 -0.250 0.000 2.469 43 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 43 D C 2.022 178.230 176.300 -0.154 0.000 1.087 43 D CA 0.911 54.732 54.000 -0.298 0.000 0.876 43 D CB 0.810 41.234 40.800 -0.626 0.000 1.160 43 D HN 0.365 nan 8.370 nan 0.000 0.497 44 A N 1.021 123.773 122.820 -0.115 0.000 1.968 44 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 44 A C 2.263 179.843 177.584 -0.006 0.000 1.169 44 A CA 1.547 53.551 52.037 -0.055 0.000 0.638 44 A CB -0.352 18.613 19.000 -0.059 0.000 0.812 44 A HN 0.281 nan 8.150 nan 0.000 0.446 45 A N -0.587 122.224 122.820 -0.014 0.000 1.897 45 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 45 A C 2.142 179.746 177.584 0.033 0.000 1.181 45 A CA 1.517 53.576 52.037 0.037 0.000 0.620 45 A CB -0.723 18.283 19.000 0.010 0.000 0.821 45 A HN 0.322 nan 8.150 nan 0.000 0.443 46 V N 0.117 120.023 119.914 -0.014 0.000 2.427 46 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 46 V C 2.605 178.699 176.094 -0.001 0.000 1.051 46 V CA 2.153 64.443 62.300 -0.016 0.000 1.048 46 V CB -0.806 30.997 31.823 -0.033 0.000 0.666 46 V HN 0.681 nan 8.190 nan 0.000 0.456 47 R N -0.640 119.865 120.500 0.009 0.000 2.096 47 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 47 R C 2.418 178.760 176.300 0.069 0.000 1.127 47 R CA 1.882 57.999 56.100 0.028 0.000 0.968 47 R CB -0.371 29.943 30.300 0.022 0.000 0.861 47 R HN 0.723 nan 8.270 nan 0.000 0.440 48 H N -0.958 118.095 119.070 -0.029 0.000 2.465 48 H HA 0.128 4.684 4.556 -0.000 0.000 0.289 48 H C 1.623 176.936 175.328 -0.026 0.000 1.022 48 H CA 0.813 56.847 56.048 -0.023 0.000 1.340 48 H CB 0.296 30.046 29.762 -0.020 0.000 1.437 48 H HN 0.355 nan 8.280 nan 0.000 0.539 49 A N 1.406 124.160 122.820 -0.110 0.000 1.933 49 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 49 A C 2.335 179.840 177.584 -0.132 0.000 1.175 49 A CA 1.413 53.352 52.037 -0.163 0.000 0.628 49 A CB -0.359 18.592 19.000 -0.081 0.000 0.814 49 A HN 0.326 nan 8.150 nan 0.000 0.444 50 K N -0.624 119.733 120.400 -0.071 0.000 2.147 50 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 50 K C 2.021 178.584 176.600 -0.062 0.000 1.049 50 K CA 1.362 57.618 56.287 -0.052 0.000 0.936 50 K CB -0.048 32.439 32.500 -0.021 0.000 0.722 50 K HN 0.616 nan 8.250 nan 0.000 0.446 51 E N -0.114 120.045 120.200 -0.068 0.000 2.285 51 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 51 E C 1.697 178.243 176.600 -0.089 0.000 0.997 51 E CA 0.656 57.028 56.400 -0.046 0.000 0.845 51 E CB 0.198 29.905 29.700 0.011 0.000 0.782 51 E HN 0.310 nan 8.360 nan 0.000 0.491 52 M N -0.230 119.273 119.600 -0.161 0.000 2.435 52 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 52 M C 2.335 178.548 176.300 -0.145 0.000 1.104 52 M CA 0.463 55.658 55.300 -0.175 0.000 1.140 52 M CB 0.112 32.556 32.600 -0.260 0.000 1.372 52 M HN -0.069 nan 8.290 nan 0.000 0.456 53 R N 0.931 121.355 120.500 -0.127 0.000 2.075 53 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 53 R C 0.926 177.171 176.300 -0.091 0.000 1.126 53 R CA 1.757 57.791 56.100 -0.110 0.000 0.963 53 R CB -0.478 29.771 30.300 -0.086 0.000 0.858 53 R HN 0.259 nan 8.270 nan 0.000 0.435 54 D N 0.915 121.272 120.400 -0.071 0.000 2.263 54 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 54 D C 0.816 177.084 176.300 -0.054 0.000 0.971 54 D CA 1.395 55.364 54.000 -0.051 0.000 0.867 54 D CB 0.086 40.865 40.800 -0.035 0.000 0.929 54 D HN 0.673 nan 8.370 nan 0.000 0.492 55 E N -1.897 118.260 120.200 -0.072 0.000 2.812 55 E HA 0.423 4.773 4.350 -0.000 0.000 0.211 55 E C 0.922 177.467 176.600 -0.092 0.000 0.986 55 E CA 0.113 56.475 56.400 -0.064 0.000 1.119 55 E CB 0.681 30.354 29.700 -0.044 0.000 1.046 55 E HN 0.059 nan 8.360 nan 0.000 0.474 56 G N 0.396 109.112 108.800 -0.141 0.000 2.425 56 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.177 56 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.177 56 G C 0.448 175.085 174.900 -0.438 0.000 0.999 56 G CA -0.318 44.647 45.100 -0.225 0.000 0.723 56 G HN 0.547 nan 8.290 nan 0.000 0.491 57 A N -0.349 122.274 122.820 -0.329 0.000 2.406 57 A HA 0.687 5.007 4.320 -0.000 0.000 0.243 57 A C 0.591 177.928 177.584 -0.412 0.000 1.082 57 A CA 1.090 52.926 52.037 -0.335 0.000 0.786 57 A CB 0.282 19.167 19.000 -0.191 0.000 1.029 57 A HN 0.577 nan 8.150 nan 0.000 0.495 58 H N -0.640 118.394 119.070 -0.060 0.000 3.241 58 H HA 0.461 5.017 4.556 -0.000 0.000 0.260 58 H C -0.718 174.551 175.328 -0.097 0.000 1.084 58 H CA 0.128 56.135 56.048 -0.068 0.000 1.203 58 H CB 0.613 30.352 29.762 -0.038 0.000 1.524 58 H HN 0.497 nan 8.280 nan 0.000 0.521 59 I N 1.346 121.915 120.570 -0.002 0.000 2.787 59 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 59 I C -1.388 174.683 176.117 -0.077 0.000 1.365 59 I CA -0.916 60.349 61.300 -0.058 0.000 1.029 59 I CB 3.127 41.126 38.000 -0.002 0.000 1.313 59 I HN -0.082 nan 8.210 nan 0.000 0.431 60 I N 2.713 123.228 120.570 -0.092 0.000 2.377 60 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 60 I C -0.634 175.449 176.117 -0.057 0.000 0.987 60 I CA -0.229 61.021 61.300 -0.082 0.000 1.185 60 I CB 1.318 39.267 38.000 -0.085 0.000 1.341 60 I HN 0.530 nan 8.210 nan 0.000 0.455 61 D N 6.973 127.339 120.400 -0.057 0.000 2.412 61 D HA 0.448 5.088 4.640 -0.000 0.000 0.224 61 D C -0.472 175.807 176.300 -0.034 0.000 1.093 61 D CA -0.205 53.767 54.000 -0.047 0.000 0.850 61 D CB 0.603 41.368 40.800 -0.058 0.000 1.046 61 D HN 0.323 nan 8.370 nan 0.000 0.507 62 I N 3.427 123.981 120.570 -0.026 0.000 2.312 62 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 62 I C 1.109 177.214 176.117 -0.019 0.000 1.008 62 I CA -0.668 60.622 61.300 -0.017 0.000 1.226 62 I CB 1.660 39.650 38.000 -0.017 0.000 1.371 62 I HN 0.319 nan 8.210 nan 0.000 0.468 66 S N 3.077 118.812 115.700 0.059 0.000 2.440 66 S HA -0.164 4.306 4.470 -0.000 0.000 0.240 66 S C 1.395 176.051 174.600 0.093 0.000 1.014 66 S CA 2.576 60.819 58.200 0.071 0.000 0.980 66 S CB -1.020 62.213 63.200 0.055 0.000 0.775 66 S HN 1.266 nan 8.310 nan 0.000 0.499 67 T N -0.579 114.040 114.554 0.110 0.000 3.639 67 T HA 0.048 4.398 4.350 -0.000 0.000 0.386 67 T C 0.202 174.961 174.700 0.098 0.000 0.764 67 T CA 2.115 64.299 62.100 0.141 0.000 1.954 67 T CB -2.585 66.407 68.868 0.207 0.000 1.755 67 T HN 1.229 nan 8.240 nan 0.000 0.715 76 V N 1.703 121.609 119.914 -0.014 0.000 2.302 76 V HA -0.084 4.036 4.120 -0.000 0.000 0.243 76 V C 2.199 178.275 176.094 -0.030 0.000 1.036 76 V CA 2.218 64.500 62.300 -0.029 0.000 1.020 76 V CB -0.904 30.905 31.823 -0.023 0.000 0.657 76 V HN 0.937 nan 8.190 nan 0.000 0.453 77 E N 0.525 120.713 120.200 -0.020 0.000 2.273 77 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 77 E C 2.054 178.642 176.600 -0.019 0.000 1.002 77 E CA 1.408 57.797 56.400 -0.018 0.000 0.828 77 E CB -0.152 29.541 29.700 -0.012 0.000 0.747 77 E HN 0.695 nan 8.360 nan 0.000 0.491 78 E N 1.403 121.592 120.200 -0.019 0.000 2.021 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 78 E C 1.925 178.510 176.600 -0.025 0.000 0.980 78 E CA 0.600 56.990 56.400 -0.017 0.000 0.803 78 E CB -0.479 29.214 29.700 -0.012 0.000 0.766 78 E HN 0.330 nan 8.360 nan 0.000 0.449 79 E N 0.818 120.997 120.200 -0.036 0.000 2.136 79 E HA -0.219 4.131 4.350 -0.000 0.000 0.208 79 E C 2.179 178.752 176.600 -0.046 0.000 1.035 79 E CA 1.593 57.963 56.400 -0.049 0.000 0.838 79 E CB -0.178 29.475 29.700 -0.078 0.000 0.748 79 E HN 0.202 nan 8.360 nan 0.000 0.459 80 I N 0.922 121.466 120.570 -0.044 0.000 2.052 80 I HA -0.308 3.861 4.170 -0.000 0.000 0.235 80 I C 2.267 178.365 176.117 -0.031 0.000 1.046 80 I CA 1.625 62.901 61.300 -0.040 0.000 1.308 80 I CB -1.296 36.682 38.000 -0.035 0.000 1.031 80 I HN 0.069 nan 8.210 nan 0.000 0.395 81 K N 0.259 120.644 120.400 -0.024 0.000 2.077 81 K HA -0.226 4.094 4.320 -0.000 0.000 0.213 81 K C 2.326 178.916 176.600 -0.016 0.000 1.051 81 K CA 1.620 57.897 56.287 -0.017 0.000 0.929 81 K CB -0.221 32.272 32.500 -0.012 0.000 0.715 81 K HN 0.199 nan 8.250 nan 0.000 0.451 82 R N 0.318 120.807 120.500 -0.018 0.000 2.094 82 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 82 R C 2.307 178.595 176.300 -0.020 0.000 1.137 82 R CA 1.343 57.433 56.100 -0.017 0.000 0.943 82 R CB -0.782 29.508 30.300 -0.017 0.000 0.850 82 R HN 0.133 nan 8.270 nan 0.000 0.433 83 V N 0.036 119.934 119.914 -0.027 0.000 2.949 83 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 83 V C 2.322 178.396 176.094 -0.034 0.000 1.086 83 V CA 0.479 62.760 62.300 -0.031 0.000 1.097 83 V CB 0.327 32.127 31.823 -0.040 0.000 0.762 83 V HN -0.006 nan 8.190 nan 0.000 0.470 84 V N 0.976 120.869 119.914 -0.035 0.000 2.233 84 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 84 V C 0.097 176.174 176.094 -0.029 0.000 1.050 84 V CA 2.783 65.061 62.300 -0.037 0.000 1.010 84 V CB -1.729 30.073 31.823 -0.036 0.000 0.637 84 V HN 0.477 nan 8.190 nan 0.000 0.444 85 P HA -0.218 nan 4.420 nan 0.000 0.215 85 P C 2.020 179.309 177.300 -0.018 0.000 1.163 85 P CA 1.801 64.892 63.100 -0.015 0.000 0.894 85 P CB -0.209 31.484 31.700 -0.011 0.000 0.791 86 M N -1.800 117.788 119.600 -0.020 0.000 2.089 86 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 86 M C 2.242 178.532 176.300 -0.018 0.000 1.071 86 M CA 1.950 57.239 55.300 -0.019 0.000 1.096 86 M CB -1.580 31.009 32.600 -0.017 0.000 1.330 86 M HN 0.014 nan 8.290 nan 0.000 0.403 87 I N -0.209 120.348 120.570 -0.022 0.000 2.193 87 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 87 I C 2.678 178.786 176.117 -0.015 0.000 1.084 87 I CA 0.853 62.140 61.300 -0.022 0.000 1.365 87 I CB -0.571 37.405 38.000 -0.040 0.000 1.064 87 I HN 0.331 nan 8.210 nan 0.000 0.410 88 Q N 0.877 120.665 119.800 -0.020 0.000 2.156 88 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 88 Q C 2.356 178.357 176.000 0.001 0.000 0.995 88 Q CA 2.294 58.091 55.803 -0.011 0.000 0.877 88 Q CB -0.568 28.164 28.738 -0.010 0.000 0.920 88 Q HN 0.648 nan 8.270 nan 0.000 0.416 89 A N 0.449 123.268 122.820 -0.002 0.000 1.835 89 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 89 A C 2.429 180.017 177.584 0.006 0.000 1.210 89 A CA 1.282 53.320 52.037 0.001 0.000 0.605 89 A CB -0.726 18.267 19.000 -0.012 0.000 0.860 89 A HN 0.190 nan 8.150 nan 0.000 0.447 90 V N 1.635 121.550 119.914 0.001 0.000 2.453 90 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 90 V C 2.871 178.981 176.094 0.027 0.000 1.068 90 V CA 2.418 64.721 62.300 0.005 0.000 1.070 90 V CB -1.318 30.502 31.823 -0.005 0.000 0.664 90 V HN 0.779 nan 8.190 nan 0.000 0.461 91 S N 0.001 115.727 115.700 0.044 0.000 2.395 91 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 91 S C 1.997 176.656 174.600 0.098 0.000 1.027 91 S CA 1.178 59.435 58.200 0.096 0.000 0.965 91 S CB -0.358 62.899 63.200 0.094 0.000 0.812 91 S HN 0.604 nan 8.310 nan 0.000 0.482 92 K N 1.153 121.588 120.400 0.060 0.000 2.217 92 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 92 K C 1.617 178.246 176.600 0.048 0.000 1.051 92 K CA 1.308 57.626 56.287 0.051 0.000 0.952 92 K CB -0.016 32.504 32.500 0.033 0.000 0.736 92 K HN 0.567 nan 8.250 nan 0.000 0.453 93 E N -0.428 119.796 120.200 0.039 0.000 2.256 93 E HA 0.064 4.414 4.350 -0.000 0.000 0.198 93 E C -0.396 176.219 176.600 0.026 0.000 0.908 93 E CA -0.041 56.376 56.400 0.029 0.000 0.915 93 E CB 1.054 30.764 29.700 0.017 0.000 0.890 93 E HN -0.071 nan 8.360 nan 0.000 0.484 94 V N 2.975 122.901 119.914 0.019 0.000 2.350 94 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 94 V C -0.225 175.882 176.094 0.021 0.000 1.028 94 V CA -0.446 61.855 62.300 0.002 0.000 0.860 94 V CB 1.205 33.008 31.823 -0.034 0.000 0.990 94 V HN 0.073 nan 8.190 nan 0.000 0.453 95 K N 6.604 127.033 120.400 0.048 0.000 2.111 95 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 95 K C -0.875 175.682 176.600 -0.071 0.000 1.157 95 K CA 0.103 56.474 56.287 0.141 0.000 1.048 95 K CB 0.037 32.662 32.500 0.208 0.000 1.498 95 K HN 0.519 nan 8.250 nan 0.000 0.344 96 L N 2.467 123.439 121.223 -0.417 0.000 2.540 96 L HA 0.455 4.795 4.340 -0.000 0.000 0.256 96 L C -2.560 173.678 176.870 -1.054 0.000 1.001 96 L CA -2.390 51.966 54.840 -0.806 0.000 0.843 96 L CB 2.805 44.648 42.059 -0.360 0.000 1.436 96 L HN 0.280 nan 8.230 nan 0.000 0.410 97 P HA 0.310 nan 4.420 nan 0.000 0.279 97 P C -1.055 176.089 177.300 -0.260 0.000 1.239 97 P CA -0.138 62.443 63.100 -0.864 0.000 0.789 97 P CB 1.223 32.557 31.700 -0.611 0.000 0.933 98 I N 2.276 122.921 120.570 0.125 0.000 2.377 98 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 98 I C 0.746 176.931 176.117 0.112 0.000 0.987 98 I CA -0.130 61.241 61.300 0.119 0.000 1.185 98 I CB 1.518 39.603 38.000 0.143 0.000 1.341 98 I HN 0.322 nan 8.210 nan 0.000 0.455 99 S N 6.584 122.295 115.700 0.019 0.000 2.475 99 S HA 0.709 5.179 4.470 -0.000 0.000 0.298 99 S C -0.606 173.980 174.600 -0.023 0.000 1.119 99 S CA -0.729 57.467 58.200 -0.007 0.000 1.085 99 S CB 1.603 64.775 63.200 -0.046 0.000 1.028 99 S HN 0.473 nan 8.310 nan 0.000 0.489 100 I N 2.037 122.588 120.570 -0.031 0.000 2.336 100 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 100 I C -0.779 175.312 176.117 -0.044 0.000 0.991 100 I CA -0.500 60.776 61.300 -0.041 0.000 1.227 100 I CB 1.332 39.300 38.000 -0.054 0.000 1.366 100 I HN 0.789 nan 8.210 nan 0.000 0.466 101 D N 6.080 126.455 120.400 -0.041 0.000 2.499 101 D HA 0.289 4.929 4.640 -0.000 0.000 0.225 101 D C -0.599 175.678 176.300 -0.039 0.000 1.124 101 D CA 0.106 54.085 54.000 -0.035 0.000 0.938 101 D CB 0.285 41.070 40.800 -0.025 0.000 1.014 101 D HN 0.649 nan 8.370 nan 0.000 0.517 102 T N 1.589 116.117 114.554 -0.044 0.000 2.831 102 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 102 T C -0.319 174.376 174.700 -0.008 0.000 1.070 102 T CA -0.529 61.509 62.100 -0.103 0.000 1.010 102 T CB 0.720 69.513 68.868 -0.125 0.000 1.264 102 T HN 0.261 nan 8.240 nan 0.000 0.532 103 Y N -0.786 119.551 120.300 0.063 0.000 2.666 103 Y HA 0.604 5.154 4.550 -0.000 0.000 0.260 103 Y C 0.072 176.008 175.900 0.061 0.000 1.089 103 Y CA -0.824 57.335 58.100 0.098 0.000 1.246 103 Y CB -0.371 38.241 38.460 0.254 0.000 1.353 103 Y HN 0.233 nan 8.280 nan 0.000 0.558 104 K N 1.210 121.544 120.400 -0.111 0.000 2.174 104 K HA 0.644 4.964 4.320 -0.000 0.000 0.275 104 K C 0.903 177.495 176.600 -0.013 0.000 1.015 104 K CA 0.281 56.545 56.287 -0.039 0.000 0.933 104 K CB 1.709 34.123 32.500 -0.143 0.000 1.025 104 K HN 0.253 nan 8.250 nan 0.000 0.463 105 A N 2.418 125.247 122.820 0.014 0.000 1.832 105 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 105 A C 2.020 179.598 177.584 -0.010 0.000 1.204 105 A CA 1.403 53.446 52.037 0.011 0.000 0.606 105 A CB -0.513 18.498 19.000 0.018 0.000 0.849 105 A HN 0.960 nan 8.150 nan 0.000 0.445 106 E N -0.264 119.927 120.200 -0.015 0.000 2.273 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 106 E C 1.722 178.298 176.600 -0.040 0.000 1.002 106 E CA 1.284 57.670 56.400 -0.024 0.000 0.828 106 E CB -0.133 29.554 29.700 -0.022 0.000 0.747 106 E HN 0.321 nan 8.360 nan 0.000 0.491 107 V N 0.664 120.546 119.914 -0.053 0.000 2.255 107 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 107 V C 2.395 178.446 176.094 -0.071 0.000 1.038 107 V CA 1.712 63.970 62.300 -0.070 0.000 1.008 107 V CB -0.712 31.052 31.823 -0.099 0.000 0.645 107 V HN 0.467 nan 8.190 nan 0.000 0.449 108 A N 0.038 122.820 122.820 -0.064 0.000 1.917 108 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 108 A C 2.243 179.773 177.584 -0.091 0.000 1.182 108 A CA 2.544 54.541 52.037 -0.066 0.000 0.633 108 A CB -0.632 18.347 19.000 -0.035 0.000 0.819 108 A HN 0.583 nan 8.150 nan 0.000 0.448 109 K N -1.033 119.332 120.400 -0.059 0.000 2.001 109 K HA -0.312 4.008 4.320 -0.000 0.000 0.223 109 K C 2.207 178.734 176.600 -0.122 0.000 1.055 109 K CA 2.109 58.362 56.287 -0.058 0.000 0.965 109 K CB -0.330 32.163 32.500 -0.013 0.000 0.730 109 K HN 0.398 nan 8.250 nan 0.000 0.449 110 Q N -0.193 119.555 119.800 -0.087 0.000 2.112 110 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 110 Q C 2.139 178.066 176.000 -0.121 0.000 0.987 110 Q CA 1.917 57.666 55.803 -0.090 0.000 0.858 110 Q CB -0.502 28.198 28.738 -0.064 0.000 0.905 110 Q HN 0.550 nan 8.270 nan 0.000 0.420 111 A N 0.282 123.026 122.820 -0.127 0.000 1.873 111 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 111 A C 2.158 179.632 177.584 -0.184 0.000 1.186 111 A CA 1.333 53.292 52.037 -0.130 0.000 0.616 111 A CB -0.584 18.353 19.000 -0.105 0.000 0.823 111 A HN 0.297 nan 8.150 nan 0.000 0.442 112 I N -0.371 120.041 120.570 -0.264 0.000 2.315 112 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 112 I C 2.362 178.255 176.117 -0.373 0.000 1.117 112 I CA 1.695 62.775 61.300 -0.367 0.000 1.404 112 I CB -0.293 37.357 38.000 -0.583 0.000 1.071 112 I HN 0.406 nan 8.210 nan 0.000 0.419 113 E N 1.158 121.139 120.200 -0.365 0.000 2.118 113 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 113 E C 2.113 178.626 176.600 -0.144 0.000 0.992 113 E CA 1.672 57.935 56.400 -0.229 0.000 0.804 113 E CB -0.163 29.443 29.700 -0.156 0.000 0.741 113 E HN 0.467 nan 8.360 nan 0.000 0.458 114 A N -1.440 121.297 122.820 -0.138 0.000 2.132 114 A HA 0.383 4.703 4.320 -0.000 0.000 0.213 114 A C 1.785 179.304 177.584 -0.109 0.000 1.154 114 A CA 1.044 53.022 52.037 -0.098 0.000 0.753 114 A CB 0.031 18.983 19.000 -0.079 0.000 0.826 114 A HN 0.465 nan 8.150 nan 0.000 0.469 115 G N -2.743 105.958 108.800 -0.166 0.000 2.902 115 G HA2 0.311 4.271 3.960 -0.000 0.000 0.215 115 G HA3 0.311 4.271 3.960 -0.000 0.000 0.215 115 G C 0.281 174.965 174.900 -0.360 0.000 0.976 115 G CA 0.065 45.038 45.100 -0.212 0.000 0.794 115 G HN 1.184 nan 8.290 nan 0.000 0.557 116 A N 0.116 122.776 122.820 -0.268 0.000 2.316 116 A HA 0.709 5.029 4.320 -0.000 0.000 0.284 116 A C 0.689 178.154 177.584 -0.200 0.000 1.115 116 A CA 0.316 52.236 52.037 -0.195 0.000 0.812 116 A CB 0.347 19.294 19.000 -0.088 0.000 1.064 116 A HN 0.454 nan 8.150 nan 0.000 0.489 117 H N 0.884 119.948 119.070 -0.009 0.000 2.750 117 H HA 0.418 4.974 4.556 -0.000 0.000 0.263 117 H C -0.314 175.020 175.328 0.009 0.000 0.964 117 H CA 0.171 56.230 56.048 0.020 0.000 1.205 117 H CB 0.120 29.932 29.762 0.084 0.000 1.454 117 H HN 0.467 nan 8.280 nan 0.000 0.503 118 I N 1.235 121.871 120.570 0.109 0.000 2.608 118 I HA 0.291 4.461 4.170 -0.000 0.000 0.295 118 I C -0.554 175.559 176.117 -0.005 0.000 1.049 118 I CA -0.811 60.511 61.300 0.036 0.000 1.063 118 I CB 2.800 40.798 38.000 -0.003 0.000 1.248 118 I HN -0.049 nan 8.210 nan 0.000 0.424 119 I N 3.596 124.154 120.570 -0.020 0.000 2.783 119 I HA 0.384 4.554 4.170 -0.000 0.000 0.312 119 I C -0.340 175.742 176.117 -0.058 0.000 0.988 119 I CA -0.604 60.676 61.300 -0.032 0.000 1.182 119 I CB 1.598 39.587 38.000 -0.018 0.000 1.368 119 I HN 0.535 nan 8.210 nan 0.000 0.511 120 N N 2.137 120.805 118.700 -0.053 0.000 2.664 120 N HA 0.165 4.905 4.740 -0.000 0.000 0.268 120 N C -1.865 173.615 175.510 -0.050 0.000 1.222 120 N CA -0.416 52.591 53.050 -0.072 0.000 0.805 120 N CB 0.751 39.190 38.487 -0.079 0.000 1.399 120 N HN 0.487 nan 8.380 nan 0.000 0.547 121 D N 3.070 123.440 120.400 -0.049 0.000 2.440 121 D HA 0.223 4.863 4.640 -0.000 0.000 0.239 121 D C 1.410 177.670 176.300 -0.067 0.000 1.084 121 D CA -0.679 53.321 54.000 -0.000 0.000 0.843 121 D CB 0.899 41.728 40.800 0.049 0.000 1.097 121 D HN 0.578 nan 8.370 nan 0.000 0.531 122 I N -0.073 120.434 120.570 -0.106 0.000 3.001 122 I HA 0.166 4.336 4.170 -0.000 0.000 0.268 122 I C 0.739 176.478 176.117 -0.629 0.000 1.267 122 I CA 0.226 61.270 61.300 -0.427 0.000 1.472 122 I CB -0.099 37.607 38.000 -0.490 0.000 1.089 122 I HN 0.226 nan 8.210 nan 0.000 0.468 123 W N 2.240 123.459 121.300 -0.135 0.000 3.194 123 W HA 0.487 5.147 4.660 -0.000 0.000 0.408 123 W C 1.570 178.014 176.519 -0.125 0.000 1.072 123 W CA -0.161 57.080 57.345 -0.173 0.000 1.953 123 W CB 0.423 29.744 29.460 -0.231 0.000 1.091 123 W HN 0.230 nan 8.180 nan 0.000 0.699 124 G N 1.721 110.546 108.800 0.040 0.000 2.451 124 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.296 124 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.296 124 G C 1.158 176.087 174.900 0.048 0.000 0.922 124 G CA 0.441 45.551 45.100 0.017 0.000 1.074 124 G HN 1.127 nan 8.290 nan 0.000 0.509 125 A N -1.809 121.055 122.820 0.073 0.000 3.420 125 A HA -0.323 3.997 4.320 -0.000 0.000 0.269 125 A C 2.015 179.618 177.584 0.033 0.000 1.122 125 A CA 2.600 54.666 52.037 0.048 0.000 1.023 125 A CB -1.636 17.369 19.000 0.008 0.000 1.099 125 A HN 0.821 nan 8.150 nan 0.000 0.860 126 K N -0.717 119.716 120.400 0.056 0.000 2.025 126 K HA 0.133 4.453 4.320 -0.000 0.000 0.207 126 K C 2.448 178.990 176.600 -0.096 0.000 1.049 126 K CA 1.330 57.618 56.287 0.001 0.000 0.933 126 K CB -0.280 32.249 32.500 0.048 0.000 0.714 126 K HN 0.832 nan 8.250 nan 0.000 0.438 127 A N 1.117 123.841 122.820 -0.160 0.000 1.969 127 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 127 A C 0.868 178.354 177.584 -0.164 0.000 1.169 127 A CA 1.177 52.984 52.037 -0.384 0.000 0.635 127 A CB 0.009 18.517 19.000 -0.820 0.000 0.810 127 A HN 0.313 nan 8.150 nan 0.000 0.445 128 E N -1.379 118.805 120.200 -0.027 0.000 3.117 128 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 128 E C -2.301 174.311 176.600 0.021 0.000 1.202 128 E CA -1.675 54.734 56.400 0.016 0.000 0.853 128 E CB 1.183 30.935 29.700 0.086 0.000 1.426 128 E HN 0.090 nan 8.360 nan 0.000 0.387 129 P HA -0.254 nan 4.420 nan 0.000 0.217 129 P C 0.644 177.948 177.300 0.008 0.000 1.151 129 P CA 1.292 64.391 63.100 -0.002 0.000 0.849 129 P CB 0.198 31.889 31.700 -0.015 0.000 0.787 130 K N -0.918 119.488 120.400 0.010 0.000 2.442 130 K HA -0.127 4.193 4.320 -0.000 0.000 0.199 130 K C 2.037 178.653 176.600 0.026 0.000 1.044 130 K CA 0.810 57.106 56.287 0.015 0.000 0.941 130 K CB -0.752 31.754 32.500 0.011 0.000 0.759 130 K HN 0.282 nan 8.250 nan 0.000 0.472 131 I N 0.973 121.562 120.570 0.032 0.000 2.315 131 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 131 I C 2.277 178.419 176.117 0.042 0.000 1.117 131 I CA 0.816 62.140 61.300 0.041 0.000 1.404 131 I CB -0.056 37.976 38.000 0.053 0.000 1.071 131 I HN 0.130 nan 8.210 nan 0.000 0.419 132 A N 0.860 123.699 122.820 0.030 0.000 1.877 132 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 132 A C 2.083 179.690 177.584 0.038 0.000 1.186 132 A CA 1.873 53.923 52.037 0.023 0.000 0.620 132 A CB -0.733 18.270 19.000 0.004 0.000 0.822 132 A HN 0.598 nan 8.150 nan 0.000 0.443 133 E N 0.086 120.310 120.200 0.040 0.000 2.049 133 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 133 E C 1.946 178.608 176.600 0.104 0.000 1.007 133 E CA 1.587 58.023 56.400 0.060 0.000 0.809 133 E CB -0.816 28.915 29.700 0.051 0.000 0.749 133 E HN 0.364 nan 8.360 nan 0.000 0.450 134 V N 2.147 122.121 119.914 0.099 0.000 2.250 134 V HA -0.387 3.733 4.120 -0.000 0.000 0.253 134 V C 2.570 178.799 176.094 0.227 0.000 1.065 134 V CA 2.272 64.665 62.300 0.155 0.000 1.039 134 V CB -1.127 30.766 31.823 0.117 0.000 0.647 134 V HN 0.428 nan 8.190 nan 0.000 0.446 135 A N -0.010 122.897 122.820 0.144 0.000 1.849 135 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 135 A C 2.497 180.158 177.584 0.128 0.000 1.202 135 A CA 3.087 55.202 52.037 0.130 0.000 0.629 135 A CB -1.277 17.763 19.000 0.067 0.000 0.834 135 A HN 0.736 nan 8.150 nan 0.000 0.447 136 A N -1.101 121.769 122.820 0.083 0.000 1.896 136 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 136 A C 2.018 179.620 177.584 0.030 0.000 1.206 136 A CA 2.626 54.688 52.037 0.042 0.000 0.647 136 A CB -1.302 17.710 19.000 0.020 0.000 0.828 136 A HN 0.835 nan 8.150 nan 0.000 0.455 137 H N -2.550 116.494 119.070 -0.043 0.000 2.289 137 H HA -0.218 4.338 4.556 -0.000 0.000 0.296 137 H C 1.550 176.730 175.328 -0.246 0.000 1.091 137 H CA 2.590 58.540 56.048 -0.165 0.000 1.274 137 H CB -0.169 29.453 29.762 -0.233 0.000 1.364 137 H HN 0.611 nan 8.280 nan 0.000 0.490 138 Y N -0.233 120.182 120.300 0.192 0.000 2.466 138 Y HA 0.080 4.630 4.550 0.000 0.000 0.272 138 Y C 0.548 176.488 175.900 0.067 0.000 1.169 138 Y CA 0.386 58.557 58.100 0.119 0.000 1.285 138 Y CB 0.558 39.067 38.460 0.081 0.000 1.078 138 Y HN 0.205 nan 8.280 nan 0.000 0.523 139 D N 0.733 121.232 120.400 0.165 0.000 2.800 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.232 139 D C -0.772 175.599 176.300 0.119 0.000 1.137 139 D CA 0.758 54.823 54.000 0.109 0.000 0.718 139 D CB -1.103 39.743 40.800 0.077 0.000 1.084 139 D HN 0.190 nan 8.370 nan 0.000 0.432 140 V N -2.400 117.592 119.914 0.130 0.000 2.472 140 V HA 0.647 4.767 4.120 -0.000 0.000 0.290 140 V C -2.231 173.907 176.094 0.072 0.000 1.037 140 V CA -1.885 60.480 62.300 0.109 0.000 0.908 140 V CB 1.597 33.480 31.823 0.101 0.000 0.985 140 V HN -0.205 nan 8.190 nan 0.000 0.454 141 P HA 0.331 nan 4.420 nan 0.000 0.268 141 P C -0.507 176.790 177.300 -0.006 0.000 1.204 141 P CA 0.161 63.280 63.100 0.032 0.000 0.768 141 P CB 0.617 32.337 31.700 0.034 0.000 0.842 142 I N 3.694 124.248 120.570 -0.027 0.000 2.433 142 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 142 I C -0.627 175.434 176.117 -0.093 0.000 1.001 142 I CA -1.168 60.101 61.300 -0.051 0.000 1.119 142 I CB 0.944 38.924 38.000 -0.033 0.000 1.289 142 I HN 0.174 nan 8.210 nan 0.000 0.438 143 I N 7.747 128.249 120.570 -0.112 0.000 2.365 143 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 143 I C -0.669 175.385 176.117 -0.106 0.000 1.004 143 I CA -0.345 60.872 61.300 -0.139 0.000 1.311 143 I CB 1.117 39.011 38.000 -0.176 0.000 1.401 143 I HN 0.376 nan 8.210 nan 0.000 0.491 144 L N 7.081 128.243 121.223 -0.102 0.000 2.343 144 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 144 L C -0.462 176.359 176.870 -0.081 0.000 0.996 144 L CA -0.315 54.475 54.840 -0.084 0.000 0.831 144 L CB 1.640 43.651 42.059 -0.080 0.000 1.232 144 L HN 0.606 nan 8.230 nan 0.000 0.413 145 M N 3.332 122.863 119.600 -0.116 0.000 2.404 145 M HA 0.317 4.797 4.480 -0.000 0.000 0.338 145 M C -0.162 176.059 176.300 -0.132 0.000 1.150 145 M CA -0.615 54.592 55.300 -0.155 0.000 1.016 145 M CB 1.561 33.977 32.600 -0.307 0.000 1.672 145 M HN 0.582 nan 8.290 nan 0.000 0.448 146 H N 4.525 123.510 119.070 -0.142 0.000 2.848 146 H HA 0.172 4.728 4.556 -0.000 0.000 0.341 146 H C -1.364 173.856 175.328 -0.181 0.000 1.060 146 H CA 0.862 56.852 56.048 -0.096 0.000 1.444 146 H CB 0.612 30.355 29.762 -0.031 0.000 1.446 146 H HN 0.647 nan 8.280 nan 0.000 0.583 147 N N 2.584 120.792 118.700 -0.820 0.000 2.859 147 N HA 0.262 5.002 4.740 -0.000 0.000 0.250 147 N C -1.654 173.676 175.510 -0.301 0.000 1.341 147 N CA -0.673 51.965 53.050 -0.687 0.000 0.881 147 N CB 1.970 39.874 38.487 -0.972 0.000 1.516 147 N HN 0.819 nan 8.380 nan 0.000 0.503 148 R N -0.654 119.815 120.500 -0.051 0.000 2.579 148 R HA 0.285 4.625 4.340 -0.000 0.000 0.260 148 R C -0.237 176.212 176.300 0.248 0.000 1.103 148 R CA -0.741 55.459 56.100 0.167 0.000 0.942 148 R CB 0.716 31.024 30.300 0.013 0.000 1.251 148 R HN 0.401 nan 8.270 nan 0.000 0.450 149 D N 1.034 121.558 120.400 0.208 0.000 2.351 149 D HA -0.179 4.461 4.640 -0.000 0.000 0.216 149 D C -0.045 176.293 176.300 0.062 0.000 0.968 149 D CA 1.201 55.273 54.000 0.120 0.000 0.899 149 D CB -0.116 40.664 40.800 -0.033 0.000 0.907 149 D HN 0.658 nan 8.370 nan 0.000 0.514 150 N N -1.231 117.481 118.700 0.020 0.000 2.701 150 N HA 0.507 5.247 4.740 -0.000 0.000 0.290 150 N C -0.661 174.807 175.510 -0.069 0.000 1.338 150 N CA -0.967 52.066 53.050 -0.028 0.000 0.799 150 N CB 1.141 39.589 38.487 -0.065 0.000 1.491 150 N HN -0.057 nan 8.380 nan 0.000 0.540 151 M N -1.796 117.742 119.600 -0.103 0.000 3.951 151 M HA 0.434 4.914 4.480 -0.000 0.000 0.444 151 M C -1.932 174.233 176.300 -0.225 0.000 1.957 151 M CA -0.981 54.201 55.300 -0.197 0.000 0.521 151 M CB -0.172 32.456 32.600 0.046 0.000 1.436 151 M HN 0.448 nan 8.290 nan 0.000 0.525 152 N N 0.837 119.351 118.700 -0.310 0.000 2.443 152 N HA 0.440 5.180 4.740 -0.000 0.000 0.269 152 N C -1.853 173.515 175.510 -0.236 0.000 0.985 152 N CA -0.306 52.644 53.050 -0.167 0.000 0.921 152 N CB 0.906 39.363 38.487 -0.049 0.000 1.195 152 N HN 0.380 nan 8.380 nan 0.000 0.492 153 Y N 0.289 120.610 120.300 0.035 0.000 2.360 153 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 153 Y C 1.912 177.826 175.900 0.023 0.000 1.039 153 Y CA -0.715 57.405 58.100 0.034 0.000 1.109 153 Y CB 1.215 39.694 38.460 0.031 0.000 1.201 153 Y HN 0.658 nan 8.280 nan 0.000 0.458 154 R N 1.984 122.581 120.500 0.161 0.000 2.080 154 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 154 R C 0.416 176.780 176.300 0.106 0.000 1.137 154 R CA 2.142 58.304 56.100 0.103 0.000 0.943 154 R CB -0.585 29.759 30.300 0.074 0.000 0.846 154 R HN 0.703 nan 8.270 nan 0.000 0.431 155 N N -0.914 117.859 118.700 0.121 0.000 2.542 155 N HA 0.132 4.872 4.740 -0.000 0.000 0.288 155 N C 0.203 175.720 175.510 0.011 0.000 1.115 155 N CA -0.394 52.690 53.050 0.055 0.000 0.924 155 N CB 1.671 40.176 38.487 0.030 0.000 1.526 155 N HN 0.061 nan 8.380 nan 0.000 0.515 156 L N 3.908 125.063 121.223 -0.112 0.000 1.956 156 L HA -0.098 4.242 4.340 -0.000 0.000 0.216 156 L C 2.049 178.777 176.870 -0.237 0.000 1.073 156 L CA 1.983 56.615 54.840 -0.346 0.000 0.762 156 L CB -0.324 41.497 42.059 -0.396 0.000 0.889 156 L HN 0.651 nan 8.230 nan 0.000 0.433 157 M N -0.962 118.542 119.600 -0.160 0.000 2.117 157 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 157 M C 2.395 178.650 176.300 -0.074 0.000 1.065 157 M CA 1.893 57.120 55.300 -0.121 0.000 1.114 157 M CB -1.761 30.788 32.600 -0.084 0.000 1.361 157 M HN 0.479 nan 8.290 nan 0.000 0.408 158 A N 0.192 122.991 122.820 -0.036 0.000 1.877 158 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 158 A C 1.935 179.533 177.584 0.024 0.000 1.186 158 A CA 2.007 54.043 52.037 -0.001 0.000 0.620 158 A CB -0.792 18.216 19.000 0.014 0.000 0.822 158 A HN 0.376 nan 8.150 nan 0.000 0.443 159 D N -0.194 120.236 120.400 0.050 0.000 2.144 159 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 159 D C 2.130 178.481 176.300 0.086 0.000 0.984 159 D CA 1.839 55.916 54.000 0.128 0.000 0.834 159 D CB -0.343 40.633 40.800 0.294 0.000 0.955 159 D HN 0.730 nan 8.370 nan 0.000 0.465 160 M N -1.260 118.285 119.600 -0.091 0.000 2.349 160 M HA 0.060 4.540 4.480 -0.000 0.000 0.266 160 M C 1.883 178.104 176.300 -0.132 0.000 1.076 160 M CA 1.018 56.118 55.300 -0.333 0.000 1.126 160 M CB -0.170 31.924 32.600 -0.842 0.000 1.392 160 M HN -0.145 nan 8.290 nan 0.000 0.440 161 I N 1.817 122.358 120.570 -0.049 0.000 2.315 161 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 161 I C 2.942 179.120 176.117 0.102 0.000 1.117 161 I CA 1.296 62.615 61.300 0.031 0.000 1.404 161 I CB -0.406 37.608 38.000 0.023 0.000 1.071 161 I HN 0.456 nan 8.210 nan 0.000 0.419 162 A N 0.437 123.318 122.820 0.102 0.000 1.851 162 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 162 A C 2.029 179.725 177.584 0.188 0.000 1.195 162 A CA 2.200 54.330 52.037 0.155 0.000 0.622 162 A CB -0.799 18.277 19.000 0.128 0.000 0.831 162 A HN 0.332 nan 8.150 nan 0.000 0.444 163 D N -0.043 120.463 120.400 0.177 0.000 2.133 163 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 163 D C 1.917 178.321 176.300 0.173 0.000 0.997 163 D CA 1.214 55.336 54.000 0.205 0.000 0.840 163 D CB -0.373 40.646 40.800 0.365 0.000 0.947 163 D HN 0.451 nan 8.370 nan 0.000 0.452 164 L N -0.478 120.851 121.223 0.178 0.000 2.093 164 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 164 L C 2.420 179.358 176.870 0.113 0.000 1.085 164 L CA 0.815 55.735 54.840 0.133 0.000 0.755 164 L CB -0.389 41.743 42.059 0.121 0.000 0.904 164 L HN 0.069 nan 8.230 nan 0.000 0.435 165 Y N 1.232 121.570 120.300 0.063 0.000 2.181 165 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 165 Y C 2.323 178.250 175.900 0.046 0.000 1.146 165 Y CA 1.609 59.744 58.100 0.058 0.000 1.164 165 Y CB -0.306 38.194 38.460 0.066 0.000 0.982 165 Y HN 0.267 nan 8.280 nan 0.000 0.515 166 D N -0.828 119.483 120.400 -0.148 0.000 2.178 166 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 166 D C 2.249 178.441 176.300 -0.179 0.000 0.980 166 D CA 1.487 55.368 54.000 -0.198 0.000 0.842 166 D CB -0.135 40.637 40.800 -0.046 0.000 0.948 166 D HN 0.352 nan 8.370 nan 0.000 0.472 167 S N 0.839 116.477 115.700 -0.104 0.000 2.343 167 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 167 S C 2.271 176.783 174.600 -0.147 0.000 1.033 167 S CA 0.538 58.685 58.200 -0.090 0.000 1.014 167 S CB -0.219 62.955 63.200 -0.043 0.000 0.915 167 S HN 0.262 nan 8.310 nan 0.000 0.435 168 I N 1.600 122.060 120.570 -0.183 0.000 2.113 168 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 168 I C 2.555 178.531 176.117 -0.234 0.000 1.064 168 I CA 1.568 62.744 61.300 -0.207 0.000 1.320 168 I CB -0.549 37.364 38.000 -0.146 0.000 1.028 168 I HN 0.223 nan 8.210 nan 0.000 0.406 169 K N 1.824 121.971 120.400 -0.422 0.000 2.015 169 K HA -0.208 4.112 4.320 -0.000 0.000 0.216 169 K C 1.867 178.370 176.600 -0.162 0.000 1.052 169 K CA 1.972 58.062 56.287 -0.329 0.000 0.937 169 K CB -0.669 31.574 32.500 -0.428 0.000 0.719 169 K HN 0.313 nan 8.250 nan 0.000 0.446 170 I N 0.334 120.820 120.570 -0.140 0.000 2.151 170 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 170 I C 2.317 178.397 176.117 -0.062 0.000 1.080 170 I CA 1.466 62.718 61.300 -0.080 0.000 1.339 170 I CB -0.656 37.306 38.000 -0.063 0.000 1.039 170 I HN 0.342 nan 8.210 nan 0.000 0.409 171 A N 0.597 123.372 122.820 -0.074 0.000 1.948 171 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 171 A C 2.363 179.923 177.584 -0.041 0.000 1.177 171 A CA 1.705 53.707 52.037 -0.058 0.000 0.636 171 A CB -0.348 18.601 19.000 -0.085 0.000 0.815 171 A HN 0.319 nan 8.150 nan 0.000 0.449 172 K N -0.486 119.887 120.400 -0.046 0.000 2.067 172 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 172 K C 1.325 177.918 176.600 -0.012 0.000 1.048 172 K CA 1.075 57.352 56.287 -0.018 0.000 0.954 172 K CB -0.366 32.133 32.500 -0.002 0.000 0.737 172 K HN 0.504 nan 8.250 nan 0.000 0.444 173 D N 1.318 121.704 120.400 -0.022 0.000 2.263 173 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 173 D C 1.517 177.810 176.300 -0.012 0.000 0.971 173 D CA 0.762 54.753 54.000 -0.015 0.000 0.867 173 D CB 0.099 40.886 40.800 -0.021 0.000 0.929 173 D HN 0.144 nan 8.370 nan 0.000 0.492 174 A N 0.019 122.831 122.820 -0.014 0.000 2.169 174 A HA 0.356 4.676 4.320 -0.000 0.000 0.212 174 A C 1.903 179.486 177.584 -0.002 0.000 1.153 174 A CA 1.235 53.269 52.037 -0.005 0.000 0.756 174 A CB 0.039 19.038 19.000 -0.001 0.000 0.813 174 A HN 0.296 nan 8.150 nan 0.000 0.471 175 G N -2.016 106.780 108.800 -0.006 0.000 2.184 175 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 175 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 175 G C 0.165 175.061 174.900 -0.005 0.000 0.995 175 G CA -0.058 45.037 45.100 -0.009 0.000 0.651 175 G HN 0.700 nan 8.290 nan 0.000 0.511 176 V N 2.118 122.030 119.914 -0.003 0.000 2.485 176 V HA 0.283 4.403 4.120 -0.000 0.000 0.287 176 V C 1.427 177.522 176.094 0.002 0.000 1.022 176 V CA 0.060 62.359 62.300 -0.001 0.000 1.067 176 V CB 0.869 32.685 31.823 -0.012 0.000 0.967 176 V HN 0.486 nan 8.190 nan 0.000 0.479 177 R N 3.264 123.766 120.500 0.004 0.000 2.679 177 R HA 0.027 4.367 4.340 -0.000 0.000 0.268 177 R C 1.053 177.365 176.300 0.020 0.000 1.044 177 R CA -0.325 55.778 56.100 0.005 0.000 1.105 177 R CB 0.340 30.634 30.300 -0.010 0.000 0.989 177 R HN 0.716 nan 8.270 nan 0.000 0.447 178 D N 2.259 122.691 120.400 0.053 0.000 2.116 178 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 178 D C 1.337 177.715 176.300 0.130 0.000 0.998 178 D CA 1.543 55.657 54.000 0.189 0.000 0.836 178 D CB 0.179 41.113 40.800 0.223 0.000 0.951 178 D HN 0.611 nan 8.370 nan 0.000 0.449 179 E N 0.333 120.462 120.200 -0.118 0.000 2.333 179 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 179 E C 0.662 177.243 176.600 -0.032 0.000 1.007 179 E CA 0.594 56.756 56.400 -0.396 0.000 0.845 179 E CB -0.897 28.442 29.700 -0.602 0.000 0.766 179 E HN 0.415 nan 8.360 nan 0.000 0.507 180 N N 0.441 119.150 118.700 0.015 0.000 2.346 180 N HA 0.207 4.947 4.740 -0.000 0.000 0.225 180 N C -0.477 175.048 175.510 0.025 0.000 1.144 180 N CA -0.114 52.965 53.050 0.048 0.000 0.837 180 N CB 0.343 38.850 38.487 0.033 0.000 1.069 180 N HN 0.069 nan 8.380 nan 0.000 0.487 181 I N 1.328 121.923 120.570 0.041 0.000 2.418 181 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 181 I C -0.671 175.417 176.117 -0.047 0.000 1.008 181 I CA -0.588 60.655 61.300 -0.094 0.000 1.104 181 I CB 1.729 39.518 38.000 -0.351 0.000 1.264 181 I HN -0.125 nan 8.210 nan 0.000 0.438 182 I N 6.555 127.074 120.570 -0.086 0.000 2.530 182 I HA 0.475 4.645 4.170 -0.000 0.000 0.297 182 I C -0.506 175.569 176.117 -0.071 0.000 1.011 182 I CA -0.618 60.651 61.300 -0.053 0.000 1.107 182 I CB 2.064 39.956 38.000 -0.179 0.000 1.285 182 I HN 0.307 nan 8.210 nan 0.000 0.436 183 L N 3.807 125.034 121.223 0.006 0.000 2.313 183 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 183 L C -0.981 175.895 176.870 0.010 0.000 1.010 183 L CA -0.761 54.081 54.840 0.002 0.000 0.814 183 L CB 1.754 43.850 42.059 0.062 0.000 1.304 183 L HN 0.493 nan 8.230 nan 0.000 0.441 184 D N 0.823 121.223 120.400 -0.001 0.000 2.970 184 D HA 0.251 4.891 4.640 -0.000 0.000 0.230 184 D C -2.301 174.012 176.300 0.021 0.000 1.276 184 D CA -1.588 52.413 54.000 0.002 0.000 0.910 184 D CB 3.044 43.813 40.800 -0.052 0.000 1.590 184 D HN 0.129 nan 8.370 nan 0.000 0.551 185 P HA 0.113 nan 4.420 nan 0.000 0.242 185 P C 0.798 178.147 177.300 0.082 0.000 1.197 185 P CA 0.572 63.696 63.100 0.040 0.000 0.765 185 P CB 0.007 31.717 31.700 0.017 0.000 0.936 186 G N 0.771 109.599 108.800 0.047 0.000 2.371 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.299 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.299 186 G C 0.001 175.023 174.900 0.203 0.000 1.014 186 G CA -0.460 44.664 45.100 0.039 0.000 1.097 186 G HN 0.218 nan 8.290 nan 0.000 0.512 187 I N 0.241 120.896 120.570 0.141 0.000 2.710 187 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 187 I C 1.716 177.927 176.117 0.155 0.000 1.181 187 I CA 1.165 62.493 61.300 0.047 0.000 1.430 187 I CB 0.826 38.828 38.000 0.004 0.000 1.367 187 I HN 1.246 nan 8.210 nan 0.000 0.577 188 G N 5.017 113.798 108.800 -0.032 0.000 2.232 188 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 188 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 188 G C 0.053 174.731 174.900 -0.369 0.000 0.996 188 G CA -0.491 44.520 45.100 -0.149 0.000 0.626 188 G HN 0.363 nan 8.290 nan 0.000 0.509 189 F N 0.324 120.235 119.950 -0.065 0.000 2.520 189 F HA 0.722 5.249 4.527 0.000 0.000 0.322 189 F C 0.914 176.688 175.800 -0.044 0.000 1.103 189 F CA -0.512 57.435 58.000 -0.088 0.000 0.926 189 F CB 2.058 40.938 39.000 -0.201 0.000 1.154 189 F HN 1.088 nan 8.300 nan 0.000 0.453 190 A N 2.419 125.316 122.820 0.129 0.000 2.560 190 A HA -0.212 4.108 4.320 -0.000 0.000 0.299 190 A C -0.139 177.576 177.584 0.218 0.000 1.484 190 A CA 0.962 53.083 52.037 0.140 0.000 0.749 190 A CB -1.937 17.133 19.000 0.117 0.000 1.072 190 A HN 0.700 nan 8.150 nan 0.000 0.426 191 K N -0.247 120.227 120.400 0.123 0.000 2.550 191 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 191 K C 0.412 177.028 176.600 0.026 0.000 0.943 191 K CA -0.010 56.330 56.287 0.088 0.000 0.806 191 K CB 1.838 34.337 32.500 -0.002 0.000 1.289 191 K HN 0.652 nan 8.250 nan 0.000 0.435 192 T N -0.592 113.984 114.554 0.036 0.000 2.726 192 T HA 0.170 4.520 4.350 -0.000 0.000 0.294 192 T C -1.872 172.806 174.700 -0.036 0.000 1.013 192 T CA -1.119 60.993 62.100 0.020 0.000 0.996 192 T CB 0.564 69.456 68.868 0.040 0.000 1.016 192 T HN 0.174 nan 8.240 nan 0.000 0.529 193 P HA -0.010 nan 4.420 nan 0.000 0.215 193 P C 1.357 178.574 177.300 -0.138 0.000 1.157 193 P CA 0.976 64.031 63.100 -0.074 0.000 0.863 193 P CB -0.002 31.609 31.700 -0.147 0.000 0.787 194 E N -0.227 119.901 120.200 -0.119 0.000 2.077 194 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 194 E C 2.161 178.699 176.600 -0.102 0.000 0.989 194 E CA 1.151 57.494 56.400 -0.097 0.000 0.800 194 E CB -1.025 28.640 29.700 -0.058 0.000 0.746 194 E HN 0.363 nan 8.360 nan 0.000 0.452 195 Q N 0.429 120.169 119.800 -0.100 0.000 2.045 195 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 195 Q C 1.951 177.832 176.000 -0.198 0.000 0.991 195 Q CA 1.394 57.113 55.803 -0.139 0.000 0.851 195 Q CB -0.309 28.359 28.738 -0.118 0.000 0.911 195 Q HN 0.319 nan 8.270 nan 0.000 0.418 196 N N 0.732 119.271 118.700 -0.268 0.000 2.037 196 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 196 N C 1.891 177.165 175.510 -0.395 0.000 1.034 196 N CA 1.228 53.989 53.050 -0.481 0.000 0.861 196 N CB -0.449 37.438 38.487 -0.999 0.000 1.039 196 N HN 0.161 nan 8.380 nan 0.000 0.427 197 L N 1.181 122.260 121.223 -0.240 0.000 2.189 197 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 197 L C 2.431 179.269 176.870 -0.054 0.000 1.097 197 L CA 1.547 56.359 54.840 -0.047 0.000 0.764 197 L CB -0.292 41.764 42.059 -0.005 0.000 0.900 197 L HN 0.402 nan 8.230 nan 0.000 0.436 198 E N -0.826 119.316 120.200 -0.097 0.000 2.216 198 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 198 E C 2.129 178.675 176.600 -0.089 0.000 0.973 198 E CA 0.705 57.057 56.400 -0.080 0.000 0.851 198 E CB -0.209 29.437 29.700 -0.091 0.000 0.804 198 E HN 0.254 nan 8.360 nan 0.000 0.477 199 A N 0.985 123.730 122.820 -0.125 0.000 2.019 199 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 199 A C 2.153 179.697 177.584 -0.066 0.000 1.164 199 A CA 1.377 53.346 52.037 -0.114 0.000 0.644 199 A CB -0.434 18.480 19.000 -0.143 0.000 0.805 199 A HN 0.286 nan 8.150 nan 0.000 0.449 200 M N -0.937 118.633 119.600 -0.051 0.000 2.123 200 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 200 M C 2.065 178.372 176.300 0.012 0.000 1.069 200 M CA 1.317 56.621 55.300 0.006 0.000 1.133 200 M CB -1.118 31.520 32.600 0.063 0.000 1.356 200 M HN 0.503 nan 8.290 nan 0.000 0.415 201 R N 0.237 120.738 120.500 0.001 0.000 2.159 201 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 201 R C 0.532 176.828 176.300 -0.006 0.000 1.131 201 R CA 1.214 57.313 56.100 -0.000 0.000 0.982 201 R CB -0.008 30.287 30.300 -0.009 0.000 0.868 201 R HN 0.453 nan 8.270 nan 0.000 0.453 202 N N -0.013 118.676 118.700 -0.018 0.000 2.282 202 N HA 0.021 4.761 4.740 -0.000 0.000 0.240 202 N C 0.928 176.432 175.510 -0.011 0.000 1.182 202 N CA -0.066 52.973 53.050 -0.019 0.000 0.874 202 N CB 0.633 39.099 38.487 -0.034 0.000 1.126 202 N HN 0.188 nan 8.380 nan 0.000 0.516 203 L N 1.765 122.989 121.223 0.001 0.000 2.064 203 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 203 L C 2.719 179.606 176.870 0.027 0.000 1.077 203 L CA 1.641 56.491 54.840 0.017 0.000 0.766 203 L CB -0.193 41.885 42.059 0.033 0.000 0.890 203 L HN 0.276 nan 8.230 nan 0.000 0.435 204 E N 0.183 120.397 120.200 0.023 0.000 2.086 204 E HA -0.338 4.012 4.350 -0.000 0.000 0.200 204 E C 1.754 178.368 176.600 0.024 0.000 1.012 204 E CA 1.851 58.266 56.400 0.025 0.000 0.812 204 E CB -0.864 28.844 29.700 0.014 0.000 0.743 204 E HN 0.634 nan 8.360 nan 0.000 0.453 205 Q N 0.291 120.098 119.800 0.013 0.000 2.182 205 Q HA -0.203 4.137 4.340 -0.000 0.000 0.213 205 Q C 2.377 178.396 176.000 0.031 0.000 1.000 205 Q CA 1.967 57.777 55.803 0.012 0.000 0.889 205 Q CB -0.428 28.308 28.738 -0.004 0.000 0.932 205 Q HN 0.255 nan 8.270 nan 0.000 0.415 206 L N 1.152 122.402 121.223 0.044 0.000 2.191 206 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 206 L C 1.783 178.722 176.870 0.115 0.000 1.103 206 L CA 1.168 56.055 54.840 0.079 0.000 0.769 206 L CB -0.787 41.325 42.059 0.089 0.000 0.908 206 L HN 0.195 nan 8.230 nan 0.000 0.438 207 N N 0.168 118.928 118.700 0.099 0.000 2.133 207 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 207 N C 1.913 177.466 175.510 0.070 0.000 1.012 207 N CA 1.867 54.976 53.050 0.099 0.000 0.871 207 N CB -0.458 38.066 38.487 0.062 0.000 1.011 207 N HN 0.461 nan 8.380 nan 0.000 0.435 208 V N -1.185 118.757 119.914 0.048 0.000 3.305 208 V HA 0.004 4.124 4.120 -0.000 0.000 0.269 208 V C 1.766 177.881 176.094 0.035 0.000 1.157 208 V CA 0.993 63.306 62.300 0.022 0.000 1.157 208 V CB -0.790 31.036 31.823 0.006 0.000 0.772 208 V HN 0.160 nan 8.190 nan 0.000 0.498 209 L N 1.385 122.666 121.223 0.096 0.000 2.554 209 L HA 0.392 4.732 4.340 -0.000 0.000 0.226 209 L C 1.872 178.796 176.870 0.090 0.000 1.137 209 L CA 0.665 55.598 54.840 0.155 0.000 0.863 209 L CB -0.901 41.331 42.059 0.288 0.000 0.985 209 L HN 0.599 nan 8.230 nan 0.000 0.451 210 G N -0.093 108.732 108.800 0.041 0.000 2.273 210 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 210 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 210 G C -0.370 174.457 174.900 -0.122 0.000 1.047 210 G CA 0.078 45.141 45.100 -0.061 0.000 0.869 210 G HN 0.347 nan 8.290 nan 0.000 0.502 211 Y N -1.458 119.078 120.300 0.392 0.000 2.605 211 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 211 Y C -2.151 173.953 175.900 0.340 0.000 1.036 211 Y CA -2.826 55.502 58.100 0.379 0.000 1.065 211 Y CB 1.443 40.024 38.460 0.201 0.000 1.288 211 Y HN -0.025 nan 8.280 nan 0.000 0.481 212 P HA 0.065 nan 4.420 nan 0.000 0.265 212 P C -1.037 176.408 177.300 0.242 0.000 1.193 212 P CA 0.090 63.213 63.100 0.038 0.000 0.765 212 P CB 0.491 32.104 31.700 -0.144 0.000 0.823 213 V N 4.521 124.596 119.914 0.269 0.000 2.435 213 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 213 V C 0.071 176.335 176.094 0.283 0.000 1.030 213 V CA -0.698 61.738 62.300 0.227 0.000 0.881 213 V CB 1.509 33.449 31.823 0.194 0.000 0.983 213 V HN 0.359 nan 8.190 nan 0.000 0.445 214 L N 5.656 126.982 121.223 0.172 0.000 2.295 214 L HA 0.701 5.041 4.340 -0.000 0.000 0.285 214 L C -0.816 176.116 176.870 0.104 0.000 1.035 214 L CA -0.194 54.740 54.840 0.157 0.000 0.806 214 L CB 1.410 43.435 42.059 -0.057 0.000 1.214 214 L HN 0.598 nan 8.230 nan 0.000 0.426 215 L N 4.531 125.829 121.223 0.124 0.000 2.322 215 L HA 0.854 5.194 4.340 -0.000 0.000 0.279 215 L C 0.102 177.030 176.870 0.097 0.000 1.036 215 L CA 0.053 54.955 54.840 0.104 0.000 0.807 215 L CB 1.605 43.731 42.059 0.113 0.000 1.226 215 L HN 0.753 nan 8.230 nan 0.000 0.433 216 G N 1.193 110.055 108.800 0.103 0.000 2.990 216 G HA2 0.442 4.402 3.960 -0.000 0.000 0.300 216 G HA3 0.442 4.402 3.960 -0.000 0.000 0.300 216 G C -0.000 175.003 174.900 0.172 0.000 1.498 216 G CA 0.288 45.457 45.100 0.114 0.000 1.074 216 G HN 0.785 nan 8.290 nan 0.000 0.542 217 T N -2.008 112.652 114.554 0.178 0.000 3.144 217 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 217 T C 0.897 175.715 174.700 0.197 0.000 0.966 217 T CA -0.118 62.126 62.100 0.239 0.000 0.907 217 T CB 0.473 69.509 68.868 0.279 0.000 1.152 217 T HN 0.358 nan 8.240 nan 0.000 0.532 218 S N 2.625 118.442 115.700 0.195 0.000 2.596 218 S HA 0.134 4.604 4.470 -0.000 0.000 0.298 218 S C 0.793 175.516 174.600 0.205 0.000 1.255 218 S CA -0.305 58.042 58.200 0.245 0.000 1.083 218 S CB -0.304 63.136 63.200 0.401 0.000 0.837 218 S HN 0.689 nan 8.310 nan 0.000 0.499 219 R N 1.581 122.116 120.500 0.059 0.000 3.314 219 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 219 R C -0.036 176.247 176.300 -0.029 0.000 0.954 219 R CA 0.832 56.901 56.100 -0.051 0.000 0.645 219 R CB -1.500 28.710 30.300 -0.150 0.000 1.022 219 R HN 0.385 nan 8.270 nan 0.000 0.468 220 K N 0.522 120.935 120.400 0.021 0.000 2.149 220 K HA 0.058 4.378 4.320 -0.000 0.000 0.245 220 K C 1.418 178.038 176.600 0.034 0.000 1.024 220 K CA 0.477 56.820 56.287 0.093 0.000 0.899 220 K CB 1.027 33.717 32.500 0.316 0.000 1.038 220 K HN 0.125 nan 8.250 nan 0.000 0.496 221 S N 1.163 116.929 115.700 0.110 0.000 2.383 221 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 221 S C 1.857 176.543 174.600 0.143 0.000 1.030 221 S CA 1.760 60.017 58.200 0.095 0.000 1.002 221 S CB -0.382 62.869 63.200 0.085 0.000 0.829 221 S HN 0.547 nan 8.310 nan 0.000 0.467 222 F N 0.607 120.570 119.950 0.023 0.000 2.502 222 F HA 0.213 4.740 4.527 -0.000 0.000 0.298 222 F C 1.694 177.517 175.800 0.039 0.000 1.111 222 F CA 0.339 58.361 58.000 0.036 0.000 1.445 222 F CB -0.482 38.502 39.000 -0.026 0.000 1.081 222 F HN 0.170 nan 8.300 nan 0.000 0.558 223 I N 1.710 121.765 120.570 -0.858 0.000 2.179 223 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 223 I C 2.954 178.955 176.117 -0.194 0.000 1.088 223 I CA 1.427 62.403 61.300 -0.540 0.000 1.357 223 I CB -1.478 36.224 38.000 -0.498 0.000 1.051 223 I HN 0.369 nan 8.210 nan 0.000 0.409 224 G N 0.593 109.319 108.800 -0.123 0.000 2.529 224 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 224 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 224 G C 1.647 176.569 174.900 0.036 0.000 1.177 224 G CA 1.396 46.476 45.100 -0.034 0.000 0.773 224 G HN 0.413 nan 8.290 nan 0.000 0.573 225 H N 0.615 119.670 119.070 -0.024 0.000 2.353 225 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 225 H C 2.617 177.947 175.328 0.003 0.000 1.090 225 H CA 1.631 57.688 56.048 0.014 0.000 1.327 225 H CB -0.406 29.399 29.762 0.072 0.000 1.383 225 H HN 0.184 nan 8.280 nan 0.000 0.508 226 V N 0.739 120.802 119.914 0.249 0.000 2.283 226 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 226 V C 2.964 179.106 176.094 0.081 0.000 1.039 226 V CA 1.496 63.889 62.300 0.155 0.000 1.016 226 V CB -0.454 31.382 31.823 0.022 0.000 0.650 226 V HN 0.290 nan 8.190 nan 0.000 0.449 227 L N -0.505 120.729 121.223 0.019 0.000 2.375 227 L HA 0.102 4.442 4.340 -0.000 0.000 0.215 227 L C 0.615 177.481 176.870 -0.007 0.000 1.108 227 L CA 0.524 55.359 54.840 -0.008 0.000 0.830 227 L CB -0.058 41.977 42.059 -0.041 0.000 0.959 227 L HN 0.463 nan 8.230 nan 0.000 0.457 228 D N 1.166 121.564 120.400 -0.003 0.000 3.437 228 D HA -0.199 4.441 4.640 -0.000 0.000 0.243 228 D C -1.022 175.261 176.300 -0.028 0.000 1.104 228 D CA 0.708 54.695 54.000 -0.021 0.000 1.009 228 D CB -0.932 39.854 40.800 -0.023 0.000 0.937 228 D HN 0.087 nan 8.370 nan 0.000 0.417 229 L N 2.279 123.482 121.223 -0.034 0.000 2.666 229 L HA 0.425 4.765 4.340 -0.000 0.000 0.259 229 L C -2.269 174.575 176.870 -0.043 0.000 0.919 229 L CA -1.398 53.419 54.840 -0.038 0.000 0.927 229 L CB 2.461 44.495 42.059 -0.042 0.000 1.423 229 L HN -0.015 nan 8.230 nan 0.000 0.426 230 P HA 0.113 nan 4.420 nan 0.000 0.278 230 P C 0.842 178.109 177.300 -0.055 0.000 1.266 230 P CA -0.291 62.783 63.100 -0.043 0.000 0.807 230 P CB 1.772 33.450 31.700 -0.037 0.000 1.094 231 V N 0.938 120.815 119.914 -0.061 0.000 2.313 231 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 231 V C 1.982 178.021 176.094 -0.092 0.000 1.070 231 V CA 2.697 64.946 62.300 -0.085 0.000 1.057 231 V CB -1.113 30.653 31.823 -0.094 0.000 0.653 231 V HN 0.768 nan 8.190 nan 0.000 0.450 232 E N -0.507 119.649 120.200 -0.073 0.000 2.416 232 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 232 E C 0.799 177.368 176.600 -0.051 0.000 1.091 232 E CA 0.374 56.735 56.400 -0.064 0.000 0.889 232 E CB 0.048 29.717 29.700 -0.052 0.000 1.015 232 E HN 0.709 nan 8.360 nan 0.000 0.479 233 E N 0.860 121.028 120.200 -0.053 0.000 2.968 233 E HA 0.216 4.566 4.350 -0.000 0.000 0.202 233 E C 0.039 176.609 176.600 -0.051 0.000 0.979 233 E CA -0.143 56.230 56.400 -0.045 0.000 1.192 233 E CB 0.600 30.276 29.700 -0.040 0.000 1.059 233 E HN 0.193 nan 8.360 nan 0.000 0.470 234 R N 0.838 121.301 120.500 -0.061 0.000 2.700 234 R HA 0.203 4.543 4.340 -0.000 0.000 0.399 234 R C 1.435 177.700 176.300 -0.059 0.000 1.115 234 R CA -0.022 56.035 56.100 -0.073 0.000 1.058 234 R CB 0.389 30.633 30.300 -0.094 0.000 1.389 234 R HN 0.028 nan 8.270 nan 0.000 0.582 235 L N -0.093 121.106 121.223 -0.040 0.000 2.168 235 L HA 0.125 4.465 4.340 -0.000 0.000 0.203 235 L C 1.401 178.260 176.870 -0.018 0.000 1.078 235 L CA 1.597 56.423 54.840 -0.022 0.000 0.780 235 L CB 0.302 42.352 42.059 -0.014 0.000 0.939 235 L HN -0.051 nan 8.230 nan 0.000 0.451 236 E N 0.589 120.774 120.200 -0.024 0.000 2.077 236 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 236 E C 2.144 178.726 176.600 -0.031 0.000 0.989 236 E CA 1.321 57.709 56.400 -0.021 0.000 0.800 236 E CB -0.953 28.734 29.700 -0.021 0.000 0.746 236 E HN 0.588 nan 8.360 nan 0.000 0.452 237 G N 0.236 109.003 108.800 -0.054 0.000 2.418 237 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 237 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 237 G C 1.648 176.504 174.900 -0.073 0.000 1.158 237 G CA 1.403 46.453 45.100 -0.083 0.000 0.771 237 G HN 0.253 nan 8.290 nan 0.000 0.545 238 T N 1.248 115.769 114.554 -0.055 0.000 2.684 238 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 238 T C 2.498 177.205 174.700 0.011 0.000 1.036 238 T CA 1.570 63.663 62.100 -0.012 0.000 1.148 238 T CB -0.826 68.054 68.868 0.020 0.000 0.863 238 T HN 0.384 nan 8.240 nan 0.000 0.436 239 G N 1.561 110.365 108.800 0.006 0.000 2.649 239 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 239 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 239 G C 1.818 176.727 174.900 0.014 0.000 1.189 239 G CA 1.436 46.542 45.100 0.011 0.000 0.777 239 G HN 0.639 nan 8.290 nan 0.000 0.602 240 A N 0.363 123.186 122.820 0.005 0.000 1.858 240 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 240 A C 2.712 180.314 177.584 0.031 0.000 1.190 240 A CA 3.305 55.350 52.037 0.012 0.000 0.617 240 A CB -1.396 17.604 19.000 0.001 0.000 0.827 240 A HN 0.786 nan 8.150 nan 0.000 0.443 241 T N -2.102 112.474 114.554 0.037 0.000 2.665 241 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 241 T C 1.679 176.425 174.700 0.076 0.000 1.035 241 T CA 1.961 64.109 62.100 0.080 0.000 1.151 241 T CB -1.053 67.889 68.868 0.124 0.000 0.862 241 T HN 0.086 nan 8.240 nan 0.000 0.438 242 V N 0.637 120.589 119.914 0.063 0.000 2.490 242 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 242 V C 3.092 179.217 176.094 0.051 0.000 1.061 242 V CA 1.646 63.983 62.300 0.062 0.000 1.064 242 V CB -0.833 31.023 31.823 0.056 0.000 0.670 242 V HN 0.738 nan 8.190 nan 0.000 0.461 243 C N -0.994 118.330 119.300 0.041 0.000 2.518 243 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 243 C C 2.599 177.611 174.990 0.036 0.000 1.279 243 C CA 0.776 59.814 59.018 0.034 0.000 1.703 243 C CB -0.801 26.954 27.740 0.025 0.000 2.072 243 C HN 0.617 nan 8.230 nan 0.000 0.487 244 L N 1.781 123.027 121.223 0.040 0.000 2.083 244 L HA 0.042 4.382 4.340 -0.000 0.000 0.209 244 L C 2.332 179.231 176.870 0.047 0.000 1.083 244 L CA 2.193 57.057 54.840 0.040 0.000 0.752 244 L CB -1.029 41.056 42.059 0.044 0.000 0.899 244 L HN 0.381 nan 8.230 nan 0.000 0.433 245 G N 0.496 109.331 108.800 0.059 0.000 2.721 245 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 245 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 245 G C 1.495 176.430 174.900 0.059 0.000 1.265 245 G CA 1.622 46.761 45.100 0.066 0.000 0.796 245 G HN 0.487 nan 8.290 nan 0.000 0.620 246 I N 0.724 121.325 120.570 0.052 0.000 2.530 246 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 246 I C 2.558 178.696 176.117 0.036 0.000 1.179 246 I CA 1.230 62.556 61.300 0.043 0.000 1.440 246 I CB -0.053 37.968 38.000 0.033 0.000 1.087 246 I HN 0.219 nan 8.210 nan 0.000 0.440 247 E N 1.546 121.766 120.200 0.032 0.000 2.385 247 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 247 E C 1.275 177.890 176.600 0.025 0.000 1.013 247 E CA 0.540 56.954 56.400 0.024 0.000 0.866 247 E CB 0.244 29.956 29.700 0.021 0.000 0.832 247 E HN 0.420 nan 8.360 nan 0.000 0.500 248 K N 0.038 120.458 120.400 0.033 0.000 2.551 248 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 248 K C 0.485 177.113 176.600 0.046 0.000 1.033 248 K CA 0.430 56.737 56.287 0.035 0.000 1.187 248 K CB 0.070 32.592 32.500 0.036 0.000 0.900 248 K HN 0.183 nan 8.250 nan 0.000 0.499 249 G N 1.864 110.691 108.800 0.046 0.000 2.272 249 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 249 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 249 G C 0.281 175.239 174.900 0.097 0.000 1.067 249 G CA 0.167 45.305 45.100 0.062 0.000 0.902 249 G HN 0.485 nan 8.290 nan 0.000 0.500 250 C N -2.234 117.121 119.300 0.092 0.000 2.349 250 C HA 0.928 5.388 4.460 -0.000 0.000 0.361 250 C C 1.316 176.359 174.990 0.088 0.000 1.189 250 C CA -0.531 58.561 59.018 0.122 0.000 2.155 250 C CB 1.868 29.685 27.740 0.128 0.000 2.336 250 C HN 0.390 nan 8.230 nan 0.000 0.540 251 E N -0.145 120.111 120.200 0.094 0.000 2.162 251 E HA 0.286 4.636 4.350 -0.000 0.000 0.193 251 E C -0.238 176.091 176.600 -0.451 0.000 0.953 251 E CA 0.745 57.041 56.400 -0.174 0.000 0.849 251 E CB 0.050 29.601 29.700 -0.248 0.000 0.810 251 E HN 0.700 nan 8.360 nan 0.000 0.470 252 F N -0.029 119.916 119.950 -0.008 0.000 2.523 252 F HA 0.502 5.029 4.527 -0.000 0.000 0.329 252 F C 0.013 175.826 175.800 0.022 0.000 1.061 252 F CA -1.872 56.130 58.000 0.003 0.000 0.967 252 F CB 1.010 40.004 39.000 -0.011 0.000 1.218 252 F HN -0.279 nan 8.300 nan 0.000 0.480 253 V N -0.259 119.780 119.914 0.210 0.000 2.680 253 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 253 V C -0.747 175.416 176.094 0.115 0.000 1.052 253 V CA -0.993 61.393 62.300 0.142 0.000 0.908 253 V CB 1.807 33.691 31.823 0.101 0.000 1.001 253 V HN 0.890 nan 8.190 nan 0.000 0.431 254 R N 3.398 123.943 120.500 0.075 0.000 2.265 254 R HA 0.778 5.118 4.340 -0.000 0.000 0.328 254 R C -1.011 175.290 176.300 0.002 0.000 0.969 254 R CA -0.228 55.886 56.100 0.024 0.000 0.832 254 R CB 1.562 31.862 30.300 0.000 0.000 1.139 254 R HN 1.151 nan 8.270 nan 0.000 0.457 255 V N 0.954 120.848 119.914 -0.033 0.000 3.114 255 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 255 V C -0.283 175.767 176.094 -0.075 0.000 1.168 255 V CA -0.750 61.539 62.300 -0.017 0.000 1.015 255 V CB 2.049 33.901 31.823 0.047 0.000 1.050 255 V HN 0.846 nan 8.190 nan 0.000 0.433 256 H N 0.753 119.846 119.070 0.039 0.000 2.370 256 H HA 0.204 4.760 4.556 0.000 0.000 0.304 256 H C 0.041 175.396 175.328 0.045 0.000 1.055 256 H CA 1.569 57.647 56.048 0.050 0.000 1.373 256 H CB 0.117 29.907 29.762 0.047 0.000 1.423 256 H HN 0.865 nan 8.280 nan 0.000 0.533 257 D N 1.225 121.729 120.400 0.174 0.000 2.563 257 D HA 0.076 4.716 4.640 -0.000 0.000 0.222 257 D C 0.822 177.152 176.300 0.050 0.000 1.145 257 D CA -0.068 53.990 54.000 0.097 0.000 1.001 257 D CB 0.667 41.511 40.800 0.072 0.000 1.049 257 D HN 0.070 nan 8.370 nan 0.000 0.515 258 V N 1.214 121.145 119.914 0.028 0.000 2.295 258 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 258 V C 2.520 178.602 176.094 -0.020 0.000 1.049 258 V CA 1.352 63.644 62.300 -0.014 0.000 1.024 258 V CB -0.495 31.296 31.823 -0.053 0.000 0.648 258 V HN 0.461 nan 8.190 nan 0.000 0.447 259 K N -0.028 120.365 120.400 -0.013 0.000 2.052 259 K HA -0.319 4.001 4.320 -0.000 0.000 0.215 259 K C 2.170 178.767 176.600 -0.005 0.000 1.053 259 K CA 2.530 58.810 56.287 -0.012 0.000 0.934 259 K CB -0.116 32.382 32.500 -0.003 0.000 0.717 259 K HN 0.486 nan 8.250 nan 0.000 0.450 260 E N -0.609 119.594 120.200 0.005 0.000 2.158 260 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 260 E C 1.825 178.430 176.600 0.009 0.000 0.982 260 E CA 0.867 57.271 56.400 0.007 0.000 0.823 260 E CB 0.087 29.794 29.700 0.011 0.000 0.766 260 E HN 0.238 nan 8.360 nan 0.000 0.468 261 M N -0.122 119.485 119.600 0.013 0.000 2.288 261 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 261 M C 1.939 178.247 176.300 0.013 0.000 1.072 261 M CA 0.969 56.280 55.300 0.018 0.000 1.132 261 M CB -0.658 31.959 32.600 0.028 0.000 1.386 261 M HN -0.060 nan 8.290 nan 0.000 0.432 262 S N 0.234 115.933 115.700 -0.003 0.000 2.419 262 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 262 S C 2.031 176.633 174.600 0.004 0.000 1.016 262 S CA 1.032 59.226 58.200 -0.009 0.000 0.974 262 S CB -0.133 63.041 63.200 -0.043 0.000 0.786 262 S HN 0.449 nan 8.310 nan 0.000 0.492 263 R N 0.308 120.810 120.500 0.003 0.000 2.140 263 R HA 0.235 4.575 4.340 -0.000 0.000 0.213 263 R C 2.260 178.566 176.300 0.010 0.000 1.059 263 R CA 0.718 56.822 56.100 0.006 0.000 1.000 263 R CB -0.108 30.194 30.300 0.003 0.000 0.910 263 R HN 0.410 nan 8.270 nan 0.000 0.455 264 M N -0.465 119.143 119.600 0.013 0.000 2.193 264 M HA 0.044 4.524 4.480 -0.000 0.000 0.265 264 M C 2.453 178.764 176.300 0.018 0.000 1.071 264 M CA 1.293 56.602 55.300 0.015 0.000 1.140 264 M CB -0.286 32.324 32.600 0.017 0.000 1.369 264 M HN 0.138 nan 8.290 nan 0.000 0.423 265 A N 1.694 124.528 122.820 0.023 0.000 1.873 265 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 265 A C 2.190 179.787 177.584 0.022 0.000 1.193 265 A CA 2.156 54.209 52.037 0.027 0.000 0.629 265 A CB -0.705 18.317 19.000 0.038 0.000 0.826 265 A HN 0.458 nan 8.150 nan 0.000 0.447 266 K N -1.740 118.674 120.400 0.023 0.000 2.063 266 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 266 K C 2.093 178.700 176.600 0.012 0.000 1.048 266 K CA 1.672 57.970 56.287 0.018 0.000 0.928 266 K CB -0.290 32.221 32.500 0.018 0.000 0.713 266 K HN 0.413 nan 8.250 nan 0.000 0.442 267 M N 0.685 120.292 119.600 0.011 0.000 2.082 267 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 267 M C 1.977 178.281 176.300 0.008 0.000 1.071 267 M CA 1.744 57.049 55.300 0.008 0.000 1.103 267 M CB -0.232 32.373 32.600 0.008 0.000 1.307 267 M HN 0.076 nan 8.290 nan 0.000 0.409 268 M N 0.134 119.741 119.600 0.011 0.000 2.082 268 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 268 M C 1.862 178.166 176.300 0.007 0.000 1.071 268 M CA 1.838 57.144 55.300 0.011 0.000 1.103 268 M CB -1.920 30.689 32.600 0.015 0.000 1.307 268 M HN 0.271 nan 8.290 nan 0.000 0.409 269 D N 0.534 120.938 120.400 0.006 0.000 2.177 269 D HA -0.205 4.435 4.640 -0.000 0.000 0.189 269 D C 1.933 178.233 176.300 -0.001 0.000 1.002 269 D CA 2.181 56.181 54.000 0.001 0.000 0.845 269 D CB -0.503 40.297 40.800 -0.002 0.000 0.960 269 D HN 0.373 nan 8.370 nan 0.000 0.447 270 A N 0.896 123.717 122.820 0.001 0.000 1.896 270 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 270 A C 2.389 179.973 177.584 -0.001 0.000 1.206 270 A CA 2.851 54.887 52.037 -0.000 0.000 0.647 270 A CB -0.818 18.183 19.000 0.001 0.000 0.828 270 A HN 0.263 nan 8.150 nan 0.000 0.455 271 M N -0.620 118.980 119.600 0.001 0.000 2.123 271 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 271 M C 2.122 178.422 176.300 -0.001 0.000 1.069 271 M CA 1.817 57.118 55.300 0.001 0.000 1.133 271 M CB -0.511 32.090 32.600 0.002 0.000 1.356 271 M HN 0.670 nan 8.290 nan 0.000 0.415 272 I N -1.867 118.703 120.570 0.000 0.000 3.444 272 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 272 I C 0.668 176.782 176.117 -0.005 0.000 1.302 272 I CA 0.399 61.698 61.300 -0.001 0.000 1.368 272 I CB -0.956 37.045 38.000 0.002 0.000 1.048 272 I HN 0.412 nan 8.210 nan 0.000 0.487 273 G N 2.642 111.438 108.800 -0.005 0.000 2.546 273 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.285 273 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.285 273 G C -0.311 174.582 174.900 -0.011 0.000 1.105 273 G CA 0.371 45.466 45.100 -0.008 0.000 1.189 273 G HN 0.801 nan 8.290 nan 0.000 0.534 274 K N 0.000 120.394 120.400 -0.011 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 274 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543