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 3h2e_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTXX XXSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGXXXXXXX XXVSVEEEIK 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 0.000 176.375 176.600 -0.375 0.000 0.988 2 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 2 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 3 W N 3.833 125.057 121.300 -0.127 0.000 2.316 3 W HA 0.152 4.812 4.660 -0.000 0.000 0.311 3 W C 0.930 177.367 176.519 -0.136 0.000 1.217 3 W CA -0.180 57.050 57.345 -0.192 0.000 1.199 3 W CB 0.872 30.098 29.460 -0.391 0.000 1.202 3 W HN 0.599 nan 8.180 nan 0.000 0.528 4 D N 1.936 122.450 120.400 0.191 0.000 2.336 4 D HA 0.002 4.642 4.640 -0.000 0.000 0.228 4 D C -0.517 175.949 176.300 0.278 0.000 1.120 4 D CA -0.120 53.988 54.000 0.180 0.000 0.839 4 D CB -0.715 40.173 40.800 0.148 0.000 0.932 4 D HN 0.379 nan 8.370 nan 0.000 0.509 5 Y N -2.290 118.108 120.300 0.164 0.000 2.571 5 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 5 Y C -1.162 174.791 175.900 0.089 0.000 1.076 5 Y CA -1.514 56.651 58.100 0.109 0.000 1.029 5 Y CB 0.880 39.401 38.460 0.102 0.000 1.308 5 Y HN -0.355 nan 8.280 nan 0.000 0.461 6 D N 2.106 122.587 120.400 0.135 0.000 2.294 6 D HA 0.258 4.898 4.640 -0.000 0.000 0.250 6 D C -0.751 175.655 176.300 0.176 0.000 1.058 6 D CA -0.410 53.616 54.000 0.043 0.000 0.950 6 D CB 2.083 42.914 40.800 0.053 0.000 1.158 6 D HN 0.629 nan 8.370 nan 0.000 0.453 7 L N 1.835 123.113 121.223 0.092 0.000 2.278 7 L HA 0.186 4.526 4.340 -0.000 0.000 0.287 7 L C -0.040 176.907 176.870 0.128 0.000 1.072 7 L CA -0.256 54.679 54.840 0.157 0.000 0.819 7 L CB 0.228 42.369 42.059 0.137 0.000 1.176 7 L HN 0.090 nan 8.230 nan 0.000 0.435 8 R N 3.972 124.552 120.500 0.132 0.000 2.229 8 R HA 0.259 4.599 4.340 -0.000 0.000 0.328 8 R C -0.713 175.653 176.300 0.110 0.000 1.009 8 R CA -0.298 55.865 56.100 0.105 0.000 0.864 8 R CB 0.955 31.309 30.300 0.090 0.000 1.085 8 R HN 0.601 nan 8.270 nan 0.000 0.453 9 C N 3.131 122.503 119.300 0.119 0.000 3.276 9 C HA 0.352 4.812 4.460 -0.000 0.000 0.226 9 C C 1.376 176.484 174.990 0.196 0.000 1.502 9 C CA -0.253 58.861 59.018 0.159 0.000 1.488 9 C CB -0.548 27.267 27.740 0.125 0.000 2.014 9 C HN 1.102 nan 8.230 nan 0.000 0.492 10 G N 2.861 111.754 108.800 0.154 0.000 2.602 10 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.310 10 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.310 10 G C 0.874 175.778 174.900 0.006 0.000 1.183 10 G CA 1.003 46.174 45.100 0.117 0.000 0.979 10 G HN 0.606 nan 8.290 nan 0.000 0.545 11 E N -0.187 119.949 120.200 -0.107 0.000 2.265 11 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 11 E C 0.574 176.891 176.600 -0.471 0.000 0.996 11 E CA 1.119 57.299 56.400 -0.366 0.000 0.832 11 E CB -0.048 29.269 29.700 -0.637 0.000 0.756 11 E HN 0.571 nan 8.360 nan 0.000 0.491 12 Y N 0.018 120.290 120.300 -0.046 0.000 2.487 12 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 12 Y C 0.114 175.994 175.900 -0.032 0.000 1.076 12 Y CA -1.046 57.014 58.100 -0.067 0.000 1.115 12 Y CB 2.135 40.504 38.460 -0.151 0.000 1.235 12 Y HN -0.333 nan 8.280 nan 0.000 0.468 13 T N 3.537 118.178 114.554 0.144 0.000 2.848 13 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 13 T C -0.964 173.769 174.700 0.056 0.000 0.995 13 T CA -0.719 61.432 62.100 0.084 0.000 0.970 13 T CB 0.649 69.550 68.868 0.055 0.000 0.976 13 T HN 0.364 nan 8.240 nan 0.000 0.441 14 L N 3.710 124.956 121.223 0.038 0.000 2.298 14 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 14 L C 0.389 177.220 176.870 -0.065 0.000 1.013 14 L CA -0.946 53.886 54.840 -0.014 0.000 0.824 14 L CB 1.047 43.121 42.059 0.026 0.000 1.221 14 L HN 0.526 nan 8.230 nan 0.000 0.418 15 N N 3.601 122.241 118.700 -0.100 0.000 2.488 15 N HA 0.190 4.930 4.740 -0.000 0.000 0.274 15 N C 0.396 175.790 175.510 -0.192 0.000 1.111 15 N CA -0.115 52.866 53.050 -0.115 0.000 0.974 15 N CB 1.586 40.022 38.487 -0.086 0.000 1.089 15 N HN 0.619 nan 8.380 nan 0.000 0.465 16 L N 2.737 123.831 121.223 -0.215 0.000 2.567 16 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 16 L C 1.278 178.097 176.870 -0.086 0.000 1.119 16 L CA 0.088 54.749 54.840 -0.297 0.000 0.871 16 L CB -0.044 41.664 42.059 -0.585 0.000 1.036 16 L HN 0.502 nan 8.230 nan 0.000 0.459 17 N N -0.413 118.267 118.700 -0.032 0.000 2.368 17 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 17 N C 1.408 176.896 175.510 -0.037 0.000 1.076 17 N CA 0.391 53.449 53.050 0.014 0.000 0.889 17 N CB 0.482 38.981 38.487 0.020 0.000 1.040 17 N HN 0.351 nan 8.380 nan 0.000 0.463 18 E N 0.882 121.038 120.200 -0.073 0.000 2.072 18 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 18 E C 0.160 176.712 176.600 -0.080 0.000 0.982 18 E CA 0.987 57.343 56.400 -0.074 0.000 0.803 18 E CB 0.274 29.920 29.700 -0.091 0.000 0.755 18 E HN 0.380 nan 8.360 nan 0.000 0.453 19 K N -1.306 119.024 120.400 -0.117 0.000 2.642 19 K HA 0.256 4.576 4.320 -0.000 0.000 0.290 19 K C -1.228 175.280 176.600 -0.154 0.000 1.006 19 K CA -0.735 55.486 56.287 -0.111 0.000 0.869 19 K CB 1.155 33.589 32.500 -0.111 0.000 1.499 19 K HN -0.297 nan 8.250 nan 0.000 0.403 20 T N 2.162 116.656 114.554 -0.101 0.000 2.888 20 T HA 0.187 4.537 4.350 -0.000 0.000 0.301 20 T C 0.162 174.796 174.700 -0.109 0.000 1.001 20 T CA -0.259 61.776 62.100 -0.109 0.000 1.147 20 T CB 0.015 68.864 68.868 -0.032 0.000 0.931 20 T HN 0.288 nan 8.240 nan 0.000 0.541 21 L N 4.165 125.274 121.223 -0.190 0.000 2.305 21 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 21 L C 0.056 177.058 176.870 0.220 0.000 1.085 21 L CA -0.817 53.996 54.840 -0.045 0.000 0.813 21 L CB 0.644 42.559 42.059 -0.239 0.000 1.157 21 L HN 0.417 nan 8.230 nan 0.000 0.436 22 I N 4.573 125.401 120.570 0.429 0.000 2.312 22 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 22 I C 0.032 176.210 176.117 0.102 0.000 1.008 22 I CA -0.215 61.183 61.300 0.164 0.000 1.226 22 I CB 1.352 39.351 38.000 -0.001 0.000 1.371 22 I HN 0.702 nan 8.210 nan 0.000 0.468 23 M N 5.947 125.598 119.600 0.085 0.000 2.061 23 M HA 0.514 4.994 4.480 -0.000 0.000 0.346 23 M C 0.126 176.402 176.300 -0.039 0.000 1.112 23 M CA -0.345 54.968 55.300 0.023 0.000 1.021 23 M CB 0.952 33.564 32.600 0.021 0.000 1.530 23 M HN 0.686 nan 8.290 nan 0.000 0.437 24 G N 5.832 114.586 108.800 -0.077 0.000 2.372 24 G HA2 0.505 4.465 3.960 -0.000 0.000 0.283 24 G HA3 0.505 4.465 3.960 -0.000 0.000 0.283 24 G C -0.530 174.303 174.900 -0.111 0.000 1.177 24 G CA -0.709 44.327 45.100 -0.107 0.000 0.842 24 G HN 0.831 nan 8.290 nan 0.000 0.503 25 I N 2.307 122.805 120.570 -0.119 0.000 2.322 25 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 25 I C 0.077 176.208 176.117 0.023 0.000 1.060 25 I CA -0.584 60.654 61.300 -0.102 0.000 1.309 25 I CB 1.315 39.142 38.000 -0.288 0.000 1.415 25 I HN 0.219 nan 8.210 nan 0.000 0.492 26 L N 7.980 129.219 121.223 0.027 0.000 2.410 26 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 26 L C 0.697 177.698 176.870 0.217 0.000 1.152 26 L CA 0.331 55.246 54.840 0.124 0.000 0.855 26 L CB 0.074 42.165 42.059 0.054 0.000 1.129 26 L HN 0.485 nan 8.230 nan 0.000 0.463 27 N N 3.836 122.756 118.700 0.367 0.000 2.411 27 N HA -0.033 4.707 4.740 -0.000 0.000 0.282 27 N C -0.880 174.671 175.510 0.069 0.000 1.322 27 N CA 0.168 53.282 53.050 0.106 0.000 0.943 27 N CB 0.445 38.834 38.487 -0.164 0.000 1.266 27 N HN 0.429 nan 8.380 nan 0.000 0.486 28 V N 3.691 123.639 119.914 0.057 0.000 2.347 28 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 28 V C 0.113 176.219 176.094 0.020 0.000 1.021 28 V CA -0.061 62.260 62.300 0.035 0.000 0.847 28 V CB 1.197 33.043 31.823 0.038 0.000 0.990 28 V HN 0.522 nan 8.190 nan 0.000 0.444 35 D N 1.306 121.712 120.400 0.010 0.000 2.325 35 D HA 0.453 5.093 4.640 -0.000 0.000 0.225 35 D C 0.836 177.141 176.300 0.007 0.000 1.096 35 D CA 0.636 54.641 54.000 0.008 0.000 0.844 35 D CB -0.032 40.772 40.800 0.007 0.000 0.925 35 D HN 1.156 nan 8.370 nan 0.000 0.513 36 G N -1.578 107.227 108.800 0.009 0.000 2.402 36 G HA2 0.424 4.384 3.960 -0.000 0.000 0.666 36 G HA3 0.424 4.384 3.960 -0.000 0.000 0.666 36 G C 0.507 175.413 174.900 0.011 0.000 1.402 36 G CA -0.173 44.931 45.100 0.007 0.000 0.920 36 G HN 0.900 nan 8.290 nan 0.000 0.651 37 G N -1.186 107.619 108.800 0.009 0.000 2.148 37 G HA2 0.114 4.074 3.960 -0.000 0.000 0.254 37 G HA3 0.114 4.074 3.960 -0.000 0.000 0.254 37 G C 1.000 175.918 174.900 0.030 0.000 0.981 37 G CA 1.495 46.604 45.100 0.014 0.000 0.670 37 G HN 2.498 nan 8.290 nan 0.000 0.528 38 S N -1.044 114.675 115.700 0.031 0.000 2.593 38 S HA 0.485 4.955 4.470 -0.000 0.000 0.269 38 S C 1.105 175.749 174.600 0.073 0.000 1.334 38 S CA 0.298 58.535 58.200 0.060 0.000 1.015 38 S CB 1.359 64.591 63.200 0.052 0.000 0.912 38 S HN 0.954 nan 8.310 nan 0.000 0.541 39 Y N 2.780 123.083 120.300 0.006 0.000 2.097 39 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 39 Y C 2.133 178.038 175.900 0.008 0.000 1.152 39 Y CA 2.504 60.608 58.100 0.007 0.000 1.136 39 Y CB -0.740 37.723 38.460 0.006 0.000 0.975 39 Y HN 0.734 nan 8.280 nan 0.000 0.498 40 N N 0.563 119.257 118.700 -0.011 0.000 2.069 40 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 40 N C 1.773 177.199 175.510 -0.140 0.000 1.031 40 N CA 1.998 54.993 53.050 -0.092 0.000 0.852 40 N CB -0.513 37.992 38.487 0.031 0.000 1.018 40 N HN 0.789 nan 8.380 nan 0.000 0.423 41 E N 0.197 120.347 120.200 -0.083 0.000 2.072 41 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 41 E C 1.871 178.416 176.600 -0.091 0.000 0.982 41 E CA 0.905 57.265 56.400 -0.068 0.000 0.803 41 E CB -0.356 29.326 29.700 -0.030 0.000 0.755 41 E HN 0.003 nan 8.360 nan 0.000 0.453 42 V N 2.022 121.868 119.914 -0.114 0.000 2.453 42 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 42 V C 2.102 178.097 176.094 -0.164 0.000 1.048 42 V CA 2.116 64.353 62.300 -0.105 0.000 1.049 42 V CB -0.620 31.162 31.823 -0.068 0.000 0.672 42 V HN 0.288 nan 8.190 nan 0.000 0.457 43 D N 0.498 120.700 120.400 -0.330 0.000 2.117 43 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 43 D C 2.148 178.337 176.300 -0.186 0.000 0.987 43 D CA 1.501 55.279 54.000 -0.370 0.000 0.829 43 D CB -0.136 40.199 40.800 -0.775 0.000 0.961 43 D HN 0.345 nan 8.370 nan 0.000 0.460 44 A N 0.604 123.333 122.820 -0.151 0.000 1.883 44 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 44 A C 2.409 179.984 177.584 -0.015 0.000 1.186 44 A CA 2.485 54.479 52.037 -0.071 0.000 0.624 44 A CB -1.252 17.708 19.000 -0.066 0.000 0.822 44 A HN 0.344 nan 8.150 nan 0.000 0.444 45 A N -0.667 122.142 122.820 -0.017 0.000 1.883 45 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 45 A C 2.266 179.866 177.584 0.027 0.000 1.186 45 A CA 1.974 54.028 52.037 0.028 0.000 0.624 45 A CB -1.063 17.939 19.000 0.005 0.000 0.822 45 A HN 0.439 nan 8.150 nan 0.000 0.444 46 V N -0.343 119.564 119.914 -0.012 0.000 2.295 46 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 46 V C 2.652 178.748 176.094 0.004 0.000 1.049 46 V CA 2.387 64.680 62.300 -0.011 0.000 1.024 46 V CB -0.778 31.030 31.823 -0.025 0.000 0.648 46 V HN 0.616 nan 8.190 nan 0.000 0.447 47 R N -0.999 119.506 120.500 0.008 0.000 2.081 47 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 47 R C 2.466 178.811 176.300 0.076 0.000 1.131 47 R CA 1.863 57.979 56.100 0.027 0.000 0.960 47 R CB -0.469 29.840 30.300 0.015 0.000 0.856 47 R HN 0.709 nan 8.270 nan 0.000 0.436 48 H N -0.829 118.226 119.070 -0.026 0.000 2.353 48 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 48 H C 1.715 177.031 175.328 -0.021 0.000 1.090 48 H CA 1.238 57.275 56.048 -0.019 0.000 1.327 48 H CB 0.138 29.892 29.762 -0.015 0.000 1.383 48 H HN 0.376 nan 8.280 nan 0.000 0.508 49 A N 1.287 124.057 122.820 -0.083 0.000 1.902 49 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 49 A C 2.350 179.869 177.584 -0.109 0.000 1.181 49 A CA 1.466 53.414 52.037 -0.148 0.000 0.623 49 A CB -0.312 18.640 19.000 -0.080 0.000 0.818 49 A HN 0.402 nan 8.150 nan 0.000 0.443 50 K N -0.537 119.831 120.400 -0.053 0.000 2.057 50 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 50 K C 2.150 178.724 176.600 -0.042 0.000 1.049 50 K CA 1.479 57.744 56.287 -0.038 0.000 0.931 50 K CB -0.154 32.339 32.500 -0.012 0.000 0.714 50 K HN 0.733 nan 8.250 nan 0.000 0.440 51 E N 1.077 121.259 120.200 -0.029 0.000 2.051 51 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 51 E C 2.045 178.608 176.600 -0.063 0.000 0.991 51 E CA 1.169 57.560 56.400 -0.016 0.000 0.799 51 E CB 0.018 29.749 29.700 0.052 0.000 0.748 51 E HN 0.241 nan 8.360 nan 0.000 0.449 52 M N 0.367 119.882 119.600 -0.141 0.000 2.117 52 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 52 M C 2.658 178.873 176.300 -0.142 0.000 1.065 52 M CA 1.329 56.527 55.300 -0.170 0.000 1.114 52 M CB -0.369 32.064 32.600 -0.278 0.000 1.361 52 M HN 0.091 nan 8.290 nan 0.000 0.408 53 R N 1.047 121.470 120.500 -0.129 0.000 2.094 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 53 R C 1.272 177.517 176.300 -0.092 0.000 1.137 53 R CA 2.292 58.325 56.100 -0.113 0.000 0.943 53 R CB -0.647 29.601 30.300 -0.087 0.000 0.850 53 R HN 0.337 nan 8.270 nan 0.000 0.433 54 D N 0.579 120.940 120.400 -0.065 0.000 2.218 54 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 54 D C 1.383 177.653 176.300 -0.050 0.000 0.976 54 D CA 1.141 55.114 54.000 -0.045 0.000 0.853 54 D CB -0.133 40.651 40.800 -0.027 0.000 0.939 54 D HN 0.519 nan 8.370 nan 0.000 0.481 55 E N -0.729 119.434 120.200 -0.062 0.000 2.489 55 E HA 0.219 4.569 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 0.315 56.680 56.400 -0.058 0.000 0.866 55 E CB 0.502 30.175 29.700 -0.045 0.000 0.916 55 E HN 0.280 nan 8.360 nan 0.000 0.500 56 G N 0.875 109.596 108.800 -0.132 0.000 2.159 56 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.170 56 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.170 56 G C 0.242 174.891 174.900 -0.419 0.000 1.007 56 G CA -0.229 44.744 45.100 -0.212 0.000 0.672 56 G HN 0.381 nan 8.290 nan 0.000 0.507 57 A N -0.338 122.285 122.820 -0.328 0.000 2.462 57 A HA 0.647 4.967 4.320 -0.000 0.000 0.243 57 A C 0.786 178.093 177.584 -0.461 0.000 1.076 57 A CA 0.993 52.815 52.037 -0.358 0.000 0.773 57 A CB 0.187 19.063 19.000 -0.207 0.000 1.010 57 A HN 0.614 nan 8.150 nan 0.000 0.493 58 H N 0.859 119.895 119.070 -0.057 0.000 2.639 58 H HA 0.409 4.965 4.556 -0.000 0.000 0.267 58 H C -0.343 174.925 175.328 -0.100 0.000 0.958 58 H CA 0.449 56.454 56.048 -0.072 0.000 1.221 58 H CB 0.355 30.092 29.762 -0.042 0.000 1.446 58 H HN 0.529 nan 8.280 nan 0.000 0.512 59 I N 1.223 121.788 120.570 -0.008 0.000 2.722 59 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 59 I C -1.167 174.906 176.117 -0.074 0.000 1.161 59 I CA -0.939 60.333 61.300 -0.047 0.000 1.032 59 I CB 3.183 41.189 38.000 0.010 0.000 1.244 59 I HN -0.046 nan 8.210 nan 0.000 0.421 60 I N 3.294 123.814 120.570 -0.084 0.000 2.339 60 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 60 I C -0.570 175.514 176.117 -0.055 0.000 0.994 60 I CA -0.211 61.041 61.300 -0.081 0.000 1.191 60 I CB 1.204 39.154 38.000 -0.084 0.000 1.343 60 I HN 0.541 nan 8.210 nan 0.000 0.458 61 D N 7.393 127.759 120.400 -0.057 0.000 2.274 61 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 61 D C -0.625 175.659 176.300 -0.028 0.000 1.104 61 D CA -0.172 53.801 54.000 -0.044 0.000 0.840 61 D CB 0.911 41.678 40.800 -0.055 0.000 1.100 61 D HN 0.316 nan 8.370 nan 0.000 0.477 62 I N 3.291 123.850 120.570 -0.019 0.000 2.418 62 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 62 I C 0.560 176.675 176.117 -0.004 0.000 1.008 62 I CA -0.866 60.430 61.300 -0.006 0.000 1.104 62 I CB 2.031 40.025 38.000 -0.009 0.000 1.264 62 I HN 0.384 nan 8.210 nan 0.000 0.438 63 G N 3.394 112.200 108.800 0.011 0.000 2.519 63 G HA2 0.772 4.732 3.960 -0.000 0.000 0.307 63 G HA3 0.772 4.732 3.960 -0.000 0.000 0.307 63 G C -0.788 174.123 174.900 0.019 0.000 1.266 63 G CA -0.683 44.426 45.100 0.015 0.000 0.970 63 G HN 0.757 nan 8.290 nan 0.000 0.481 75 S N 3.896 119.600 115.700 0.007 0.000 2.624 75 S HA 0.451 4.921 4.470 -0.000 0.000 0.263 75 S C 1.270 175.860 174.600 -0.016 0.000 1.287 75 S CA 0.033 58.232 58.200 -0.002 0.000 0.990 75 S CB 1.640 64.839 63.200 -0.002 0.000 0.950 75 S HN 0.651 nan 8.310 nan 0.000 0.561 76 V N 1.583 121.481 119.914 -0.026 0.000 2.380 76 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 76 V C 2.614 178.689 176.094 -0.032 0.000 1.063 76 V CA 2.471 64.746 62.300 -0.042 0.000 1.055 76 V CB -1.393 30.404 31.823 -0.043 0.000 0.657 76 V HN 0.850 nan 8.190 nan 0.000 0.455 77 E N 0.202 120.390 120.200 -0.021 0.000 2.031 77 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 77 E C 2.173 178.765 176.600 -0.013 0.000 0.994 77 E CA 1.491 57.882 56.400 -0.015 0.000 0.800 77 E CB -0.392 29.302 29.700 -0.010 0.000 0.752 77 E HN 0.643 nan 8.360 nan 0.000 0.447 78 E N 0.398 120.592 120.200 -0.010 0.000 2.118 78 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 78 E C 1.982 178.576 176.600 -0.010 0.000 0.992 78 E CA 1.338 57.734 56.400 -0.006 0.000 0.804 78 E CB -0.029 29.671 29.700 -0.000 0.000 0.741 78 E HN 0.330 nan 8.360 nan 0.000 0.458 79 E N 0.150 120.339 120.200 -0.019 0.000 2.046 79 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 79 E C 1.950 178.533 176.600 -0.029 0.000 0.982 79 E CA 0.834 57.219 56.400 -0.026 0.000 0.800 79 E CB -0.014 29.659 29.700 -0.046 0.000 0.756 79 E HN 0.225 nan 8.360 nan 0.000 0.449 80 I N 0.985 121.536 120.570 -0.031 0.000 2.226 80 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 80 I C 2.616 178.721 176.117 -0.020 0.000 1.100 80 I CA 1.151 62.433 61.300 -0.030 0.000 1.374 80 I CB -0.174 37.809 38.000 -0.030 0.000 1.057 80 I HN 0.052 nan 8.210 nan 0.000 0.413 81 K N 0.561 120.952 120.400 -0.014 0.000 2.152 81 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 81 K C 2.295 178.892 176.600 -0.006 0.000 1.048 81 K CA 1.411 57.693 56.287 -0.008 0.000 0.933 81 K CB 0.048 32.545 32.500 -0.004 0.000 0.721 81 K HN 0.207 nan 8.250 nan 0.000 0.447 82 R N -0.660 119.835 120.500 -0.008 0.000 2.066 82 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 82 R C 2.259 178.554 176.300 -0.009 0.000 1.122 82 R CA 0.859 56.956 56.100 -0.005 0.000 0.974 82 R CB -0.178 30.121 30.300 -0.002 0.000 0.871 82 R HN 0.046 nan 8.270 nan 0.000 0.435 83 V N 0.524 120.429 119.914 -0.014 0.000 2.453 83 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 83 V C 2.120 178.201 176.094 -0.021 0.000 1.048 83 V CA 1.321 63.610 62.300 -0.018 0.000 1.049 83 V CB 0.180 31.987 31.823 -0.026 0.000 0.672 83 V HN 0.107 nan 8.190 nan 0.000 0.457 84 V N 0.839 120.739 119.914 -0.023 0.000 2.295 84 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 84 V C 0.044 176.128 176.094 -0.017 0.000 1.049 84 V CA 2.647 64.931 62.300 -0.025 0.000 1.024 84 V CB -1.759 30.049 31.823 -0.025 0.000 0.648 84 V HN 0.522 nan 8.190 nan 0.000 0.447 85 P HA -0.137 nan 4.420 nan 0.000 0.218 85 P C 1.926 179.223 177.300 -0.005 0.000 1.149 85 P CA 1.554 64.653 63.100 -0.003 0.000 0.817 85 P CB -0.093 31.608 31.700 0.002 0.000 0.785 86 M N -1.626 117.968 119.600 -0.009 0.000 2.099 86 M HA -0.114 4.365 4.480 -0.000 0.000 0.262 86 M C 2.131 178.426 176.300 -0.008 0.000 1.067 86 M CA 1.818 57.113 55.300 -0.010 0.000 1.124 86 M CB -0.936 31.660 32.600 -0.008 0.000 1.353 86 M HN -0.096 nan 8.290 nan 0.000 0.410 87 I N 0.199 120.760 120.570 -0.014 0.000 2.226 87 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 87 I C 2.564 178.675 176.117 -0.009 0.000 1.100 87 I CA 1.465 62.755 61.300 -0.016 0.000 1.374 87 I CB -0.395 37.583 38.000 -0.036 0.000 1.057 87 I HN 0.384 nan 8.210 nan 0.000 0.413 88 Q N 0.410 120.204 119.800 -0.010 0.000 2.050 88 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 88 Q C 2.501 178.508 176.000 0.011 0.000 0.980 88 Q CA 1.827 57.629 55.803 -0.001 0.000 0.840 88 Q CB -0.317 28.421 28.738 -0.001 0.000 0.898 88 Q HN 0.597 nan 8.270 nan 0.000 0.424 89 A N 0.279 123.104 122.820 0.009 0.000 1.873 89 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 89 A C 2.340 179.933 177.584 0.015 0.000 1.186 89 A CA 1.355 53.400 52.037 0.013 0.000 0.616 89 A CB -0.730 18.272 19.000 0.004 0.000 0.823 89 A HN 0.209 nan 8.150 nan 0.000 0.442 90 V N 1.034 120.954 119.914 0.010 0.000 2.295 90 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 90 V C 3.040 179.154 176.094 0.033 0.000 1.049 90 V CA 2.415 64.722 62.300 0.012 0.000 1.024 90 V CB -0.983 30.841 31.823 0.001 0.000 0.648 90 V HN 0.823 nan 8.190 nan 0.000 0.447 91 S N 0.170 115.899 115.700 0.049 0.000 2.383 91 S HA -0.304 4.166 4.470 -0.000 0.000 0.229 91 S C 2.032 176.690 174.600 0.096 0.000 1.030 91 S CA 1.934 60.192 58.200 0.097 0.000 1.002 91 S CB -0.461 62.794 63.200 0.091 0.000 0.829 91 S HN 0.633 nan 8.310 nan 0.000 0.467 92 K N 1.047 121.484 120.400 0.061 0.000 2.155 92 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 92 K C 1.756 178.388 176.600 0.053 0.000 1.052 92 K CA 1.437 57.757 56.287 0.055 0.000 0.948 92 K CB -0.047 32.477 32.500 0.039 0.000 0.728 92 K HN 0.589 nan 8.250 nan 0.000 0.448 93 E N -0.311 119.915 120.200 0.043 0.000 2.447 93 E HA 0.069 4.419 4.350 -0.000 0.000 0.204 93 E C -0.604 176.014 176.600 0.029 0.000 0.977 93 E CA -0.047 56.373 56.400 0.034 0.000 0.950 93 E CB 1.427 31.142 29.700 0.024 0.000 0.975 93 E HN -0.046 nan 8.360 nan 0.000 0.496 94 V N 2.190 122.121 119.914 0.030 0.000 2.483 94 V HA 0.180 4.300 4.120 -0.000 0.000 0.297 94 V C -0.301 175.806 176.094 0.022 0.000 1.027 94 V CA -0.795 61.510 62.300 0.008 0.000 0.855 94 V CB 1.693 33.502 31.823 -0.024 0.000 0.995 94 V HN 0.018 nan 8.190 nan 0.000 0.424 95 K N 6.076 126.493 120.400 0.029 0.000 2.502 95 K HA 0.542 4.862 4.320 -0.000 0.000 0.244 95 K C -0.911 175.593 176.600 -0.159 0.000 1.249 95 K CA 0.075 56.416 56.287 0.090 0.000 1.193 95 K CB 0.041 32.642 32.500 0.168 0.000 1.674 95 K HN 0.485 nan 8.250 nan 0.000 0.302 96 L N 1.669 122.653 121.223 -0.399 0.000 2.424 96 L HA 0.480 4.820 4.340 -0.000 0.000 0.258 96 L C -2.401 173.932 176.870 -0.894 0.000 0.995 96 L CA -2.609 51.823 54.840 -0.679 0.000 0.821 96 L CB 2.461 44.333 42.059 -0.312 0.000 1.383 96 L HN 0.186 nan 8.230 nan 0.000 0.410 97 P HA 0.204 nan 4.420 nan 0.000 0.269 97 P C -1.017 176.191 177.300 -0.154 0.000 1.215 97 P CA 0.156 62.863 63.100 -0.654 0.000 0.780 97 P CB 0.932 32.377 31.700 -0.424 0.000 0.898 98 I N 1.247 121.942 120.570 0.210 0.000 2.465 98 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 98 I C 0.406 176.584 176.117 0.101 0.000 1.014 98 I CA -0.589 60.793 61.300 0.137 0.000 1.093 98 I CB 1.911 39.998 38.000 0.144 0.000 1.267 98 I HN 0.309 nan 8.210 nan 0.000 0.431 99 S N 6.322 122.032 115.700 0.016 0.000 2.489 99 S HA 0.631 5.101 4.470 -0.000 0.000 0.291 99 S C -0.651 173.934 174.600 -0.026 0.000 1.151 99 S CA -0.723 57.468 58.200 -0.014 0.000 1.082 99 S CB 1.962 65.131 63.200 -0.052 0.000 1.019 99 S HN 0.473 nan 8.310 nan 0.000 0.492 100 I N 2.205 122.753 120.570 -0.036 0.000 2.331 100 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 100 I C -0.626 175.469 176.117 -0.036 0.000 0.998 100 I CA -0.443 60.833 61.300 -0.040 0.000 1.267 100 I CB 0.992 38.959 38.000 -0.055 0.000 1.386 100 I HN 0.757 nan 8.210 nan 0.000 0.476 101 D N 5.986 126.371 120.400 -0.026 0.000 2.479 101 D HA 0.305 4.945 4.640 -0.000 0.000 0.218 101 D C -0.911 175.388 176.300 -0.001 0.000 1.131 101 D CA 0.239 54.232 54.000 -0.012 0.000 0.916 101 D CB 0.255 41.056 40.800 0.001 0.000 1.022 101 D HN 0.626 nan 8.370 nan 0.000 0.515 102 T N 2.448 117.001 114.554 -0.002 0.000 2.942 102 T HA 0.240 4.590 4.350 -0.000 0.000 0.327 102 T C -0.106 174.618 174.700 0.040 0.000 1.360 102 T CA -0.639 61.441 62.100 -0.034 0.000 1.055 102 T CB 0.543 69.349 68.868 -0.104 0.000 1.261 102 T HN 0.259 nan 8.240 nan 0.000 0.485 103 Y N 1.339 121.676 120.300 0.062 0.000 2.467 103 Y HA 0.586 5.136 4.550 -0.000 0.000 0.250 103 Y C 0.378 176.310 175.900 0.054 0.000 1.155 103 Y CA -0.754 57.401 58.100 0.091 0.000 1.249 103 Y CB 0.043 38.640 38.460 0.228 0.000 1.146 103 Y HN 0.209 nan 8.280 nan 0.000 0.524 104 K N 0.890 121.134 120.400 -0.261 0.000 2.185 104 K HA 0.618 4.938 4.320 -0.000 0.000 0.269 104 K C 0.616 177.168 176.600 -0.079 0.000 0.987 104 K CA 0.015 56.193 56.287 -0.183 0.000 0.865 104 K CB 1.942 34.265 32.500 -0.294 0.000 1.090 104 K HN 0.190 nan 8.250 nan 0.000 0.450 105 A N 2.325 125.127 122.820 -0.030 0.000 1.902 105 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 105 A C 2.062 179.639 177.584 -0.012 0.000 1.181 105 A CA 1.683 53.716 52.037 -0.006 0.000 0.623 105 A CB -0.275 18.730 19.000 0.009 0.000 0.818 105 A HN 0.841 nan 8.150 nan 0.000 0.443 106 E N -0.106 120.077 120.200 -0.028 0.000 2.107 106 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 106 E C 1.809 178.385 176.600 -0.040 0.000 0.982 106 E CA 1.327 57.711 56.400 -0.026 0.000 0.809 106 E CB -0.341 29.342 29.700 -0.028 0.000 0.756 106 E HN 0.250 nan 8.360 nan 0.000 0.459 107 V N 1.043 120.919 119.914 -0.064 0.000 2.261 107 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 107 V C 2.424 178.476 176.094 -0.071 0.000 1.047 107 V CA 1.939 64.195 62.300 -0.075 0.000 1.015 107 V CB -1.162 30.598 31.823 -0.106 0.000 0.642 107 V HN 0.447 nan 8.190 nan 0.000 0.446 108 A N -0.287 122.494 122.820 -0.065 0.000 1.883 108 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 108 A C 2.343 179.872 177.584 -0.091 0.000 1.186 108 A CA 2.210 54.209 52.037 -0.064 0.000 0.624 108 A CB -0.578 18.403 19.000 -0.031 0.000 0.822 108 A HN 0.382 nan 8.150 nan 0.000 0.444 109 K N -0.447 119.924 120.400 -0.048 0.000 2.009 109 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 109 K C 2.185 178.721 176.600 -0.106 0.000 1.049 109 K CA 1.911 58.172 56.287 -0.042 0.000 0.929 109 K CB -0.441 32.092 32.500 0.056 0.000 0.714 109 K HN 0.550 nan 8.250 nan 0.000 0.440 110 Q N -0.291 119.468 119.800 -0.068 0.000 2.124 110 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 110 Q C 2.058 178.000 176.000 -0.097 0.000 0.977 110 Q CA 1.467 57.230 55.803 -0.066 0.000 0.850 110 Q CB -0.276 28.434 28.738 -0.046 0.000 0.901 110 Q HN 0.384 nan 8.270 nan 0.000 0.429 111 A N 0.708 123.462 122.820 -0.109 0.000 1.898 111 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 111 A C 2.162 179.643 177.584 -0.171 0.000 1.181 111 A CA 0.930 52.897 52.037 -0.116 0.000 0.620 111 A CB -0.573 18.369 19.000 -0.098 0.000 0.819 111 A HN 0.277 nan 8.150 nan 0.000 0.442 112 I N -0.316 120.104 120.570 -0.250 0.000 2.226 112 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 112 I C 2.429 178.346 176.117 -0.333 0.000 1.100 112 I CA 1.204 62.281 61.300 -0.372 0.000 1.374 112 I CB -0.256 37.352 38.000 -0.654 0.000 1.057 112 I HN 0.268 nan 8.210 nan 0.000 0.413 113 E N 0.830 120.865 120.200 -0.276 0.000 2.110 113 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 113 E C 2.291 178.831 176.600 -0.100 0.000 0.988 113 E CA 1.440 57.755 56.400 -0.142 0.000 0.804 113 E CB -0.263 29.397 29.700 -0.066 0.000 0.745 113 E HN 0.512 nan 8.360 nan 0.000 0.458 114 A N -0.205 122.553 122.820 -0.103 0.000 2.121 114 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 114 A C 1.730 179.261 177.584 -0.088 0.000 1.154 114 A CA 1.577 53.569 52.037 -0.075 0.000 0.679 114 A CB -0.076 18.886 19.000 -0.064 0.000 0.795 114 A HN 0.337 nan 8.150 nan 0.000 0.458 115 G N -2.971 105.741 108.800 -0.146 0.000 2.198 115 G HA2 0.260 4.220 3.960 -0.000 0.000 0.156 115 G HA3 0.260 4.220 3.960 -0.000 0.000 0.156 115 G C 0.290 174.970 174.900 -0.367 0.000 1.012 115 G CA 0.042 45.023 45.100 -0.198 0.000 0.692 115 G HN 1.346 nan 8.290 nan 0.000 0.492 116 A N -0.349 122.295 122.820 -0.295 0.000 2.386 116 A HA 0.680 5.000 4.320 -0.000 0.000 0.248 116 A C 0.749 178.097 177.584 -0.393 0.000 1.082 116 A CA 0.954 52.828 52.037 -0.270 0.000 0.789 116 A CB 0.291 19.208 19.000 -0.139 0.000 1.025 116 A HN 0.562 nan 8.150 nan 0.000 0.490 117 H N 0.144 119.208 119.070 -0.011 0.000 2.855 117 H HA 0.436 4.992 4.556 -0.000 0.000 0.259 117 H C -0.473 174.853 175.328 -0.003 0.000 0.972 117 H CA 0.330 56.387 56.048 0.016 0.000 1.213 117 H CB 0.415 30.220 29.762 0.072 0.000 1.451 117 H HN 0.476 nan 8.280 nan 0.000 0.484 118 I N 0.973 121.587 120.570 0.073 0.000 2.656 118 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 118 I C -1.078 175.025 176.117 -0.024 0.000 1.144 118 I CA -0.730 60.580 61.300 0.016 0.000 1.038 118 I CB 3.167 41.159 38.000 -0.013 0.000 1.244 118 I HN -0.068 nan 8.210 nan 0.000 0.420 119 I N 4.605 125.155 120.570 -0.034 0.000 2.336 119 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 119 I C -0.260 175.822 176.117 -0.058 0.000 0.991 119 I CA -0.337 60.940 61.300 -0.039 0.000 1.227 119 I CB 1.199 39.187 38.000 -0.020 0.000 1.366 119 I HN 0.470 nan 8.210 nan 0.000 0.466 120 N N 5.250 123.915 118.700 -0.058 0.000 2.558 120 N HA 0.156 4.896 4.740 -0.000 0.000 0.242 120 N C -1.301 174.179 175.510 -0.049 0.000 0.979 120 N CA -0.402 52.603 53.050 -0.075 0.000 0.931 120 N CB 0.712 39.150 38.487 -0.081 0.000 1.122 120 N HN 0.400 nan 8.380 nan 0.000 0.508 121 D N 3.294 123.664 120.400 -0.050 0.000 2.427 121 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 121 D C 1.495 177.748 176.300 -0.078 0.000 1.076 121 D CA -0.620 53.379 54.000 -0.002 0.000 0.849 121 D CB 0.646 41.468 40.800 0.038 0.000 1.052 121 D HN 0.615 nan 8.370 nan 0.000 0.515 122 I N 0.028 120.527 120.570 -0.118 0.000 2.916 122 I HA 0.121 4.291 4.170 -0.000 0.000 0.267 122 I C 0.768 176.517 176.117 -0.613 0.000 1.263 122 I CA 0.404 61.441 61.300 -0.439 0.000 1.471 122 I CB -0.099 37.565 38.000 -0.560 0.000 1.089 122 I HN 0.242 nan 8.210 nan 0.000 0.468 123 W N 1.858 123.057 121.300 -0.168 0.000 3.132 123 W HA 0.478 5.138 4.660 -0.000 0.000 0.364 123 W C 1.636 178.083 176.519 -0.120 0.000 1.129 123 W CA 0.175 57.412 57.345 -0.180 0.000 1.815 123 W CB 0.524 29.861 29.460 -0.205 0.000 1.099 123 W HN 0.241 nan 8.180 nan 0.000 0.605 124 G N 1.582 110.405 108.800 0.039 0.000 2.356 124 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.296 124 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.296 124 G C 0.993 175.927 174.900 0.056 0.000 1.022 124 G CA 0.315 45.423 45.100 0.014 0.000 0.961 124 G HN 1.173 nan 8.290 nan 0.000 0.510 125 A N -2.087 120.785 122.820 0.088 0.000 3.153 125 A HA -0.265 4.055 4.320 -0.000 0.000 0.265 125 A C 1.758 179.386 177.584 0.072 0.000 1.212 125 A CA 2.532 54.614 52.037 0.075 0.000 1.018 125 A CB -1.741 17.283 19.000 0.040 0.000 1.130 125 A HN 0.916 nan 8.150 nan 0.000 0.873 126 K N -0.988 119.473 120.400 0.101 0.000 2.242 126 K HA 0.352 4.672 4.320 -0.000 0.000 0.200 126 K C 2.410 178.990 176.600 -0.034 0.000 1.050 126 K CA 0.872 57.190 56.287 0.053 0.000 0.981 126 K CB -0.129 32.427 32.500 0.094 0.000 0.795 126 K HN 0.721 nan 8.250 nan 0.000 0.477 127 A N 1.714 124.503 122.820 -0.052 0.000 1.855 127 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 127 A C 0.564 178.123 177.584 -0.043 0.000 1.191 127 A CA 1.180 53.095 52.037 -0.203 0.000 0.613 127 A CB 0.037 18.834 19.000 -0.339 0.000 0.829 127 A HN 0.195 nan 8.150 nan 0.000 0.442 128 E N -0.819 119.413 120.200 0.053 0.000 2.675 128 E HA 0.219 4.569 4.350 -0.000 0.000 0.236 128 E C -2.339 174.286 176.600 0.041 0.000 1.059 128 E CA -1.818 54.609 56.400 0.045 0.000 0.775 128 E CB 1.400 31.139 29.700 0.065 0.000 1.356 128 E HN 0.177 nan 8.360 nan 0.000 0.403 129 P HA -0.247 nan 4.420 nan 0.000 0.220 129 P C 1.092 178.407 177.300 0.025 0.000 1.144 129 P CA 1.117 64.231 63.100 0.024 0.000 0.800 129 P CB 0.214 31.922 31.700 0.013 0.000 0.772 130 K N -0.529 119.883 120.400 0.021 0.000 2.362 130 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 130 K C 2.005 178.624 176.600 0.032 0.000 1.046 130 K CA 0.732 57.031 56.287 0.020 0.000 0.952 130 K CB -1.389 31.117 32.500 0.010 0.000 0.753 130 K HN 0.280 nan 8.250 nan 0.000 0.466 131 I N 1.553 122.146 120.570 0.039 0.000 2.315 131 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 131 I C 2.152 178.300 176.117 0.052 0.000 1.125 131 I CA 1.151 62.480 61.300 0.047 0.000 1.392 131 I CB -0.059 37.972 38.000 0.052 0.000 1.065 131 I HN 0.196 nan 8.210 nan 0.000 0.424 132 A N 0.140 122.986 122.820 0.043 0.000 1.968 132 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 132 A C 2.127 179.741 177.584 0.049 0.000 1.169 132 A CA 1.363 53.424 52.037 0.040 0.000 0.638 132 A CB -0.444 18.573 19.000 0.029 0.000 0.812 132 A HN 0.532 nan 8.150 nan 0.000 0.446 133 E N -0.039 120.189 120.200 0.045 0.000 2.107 133 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 133 E C 2.013 178.660 176.600 0.079 0.000 0.982 133 E CA 1.201 57.628 56.400 0.045 0.000 0.809 133 E CB -0.390 29.322 29.700 0.020 0.000 0.756 133 E HN 0.404 nan 8.360 nan 0.000 0.459 134 V N 1.978 121.953 119.914 0.101 0.000 2.295 134 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 134 V C 2.503 178.758 176.094 0.268 0.000 1.049 134 V CA 1.971 64.392 62.300 0.201 0.000 1.024 134 V CB -0.809 31.122 31.823 0.179 0.000 0.648 134 V HN 0.289 nan 8.190 nan 0.000 0.447 135 A N -0.045 122.872 122.820 0.162 0.000 1.877 135 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 135 A C 2.453 180.111 177.584 0.123 0.000 1.186 135 A CA 2.249 54.368 52.037 0.137 0.000 0.620 135 A CB -0.936 18.107 19.000 0.071 0.000 0.822 135 A HN 0.582 nan 8.150 nan 0.000 0.443 136 A N -0.737 122.137 122.820 0.090 0.000 1.865 136 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 136 A C 2.064 179.677 177.584 0.048 0.000 1.191 136 A CA 2.356 54.429 52.037 0.060 0.000 0.623 136 A CB -1.042 17.988 19.000 0.049 0.000 0.826 136 A HN 0.819 nan 8.150 nan 0.000 0.444 137 H N -2.138 116.905 119.070 -0.046 0.000 2.353 137 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 137 H C 1.522 176.705 175.328 -0.241 0.000 1.090 137 H CA 2.159 58.102 56.048 -0.175 0.000 1.327 137 H CB -0.302 29.288 29.762 -0.286 0.000 1.383 137 H HN 0.545 nan 8.280 nan 0.000 0.508 138 Y N 0.002 120.278 120.300 -0.040 0.000 2.546 138 Y HA 0.059 4.609 4.550 -0.000 0.000 0.287 138 Y C 0.826 176.685 175.900 -0.068 0.000 1.158 138 Y CA 0.852 58.899 58.100 -0.089 0.000 1.307 138 Y CB 0.020 38.484 38.460 0.006 0.000 1.036 138 Y HN 0.291 nan 8.280 nan 0.000 0.532 139 D N 0.033 120.469 120.400 0.059 0.000 2.723 139 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 139 D C -0.655 175.688 176.300 0.071 0.000 1.138 139 D CA 0.781 54.806 54.000 0.041 0.000 0.676 139 D CB -1.100 39.702 40.800 0.003 0.000 1.069 139 D HN 0.142 nan 8.370 nan 0.000 0.430 140 V N -3.090 116.881 119.914 0.094 0.000 2.612 140 V HA 0.863 4.983 4.120 -0.000 0.000 0.301 140 V C -2.186 173.940 176.094 0.053 0.000 1.046 140 V CA -1.903 60.445 62.300 0.080 0.000 0.946 140 V CB 1.674 33.542 31.823 0.074 0.000 1.003 140 V HN -0.067 nan 8.190 nan 0.000 0.459 141 P HA 0.374 nan 4.420 nan 0.000 0.268 141 P C -0.624 176.668 177.300 -0.015 0.000 1.205 141 P CA 0.223 63.332 63.100 0.016 0.000 0.771 141 P CB 0.527 32.235 31.700 0.013 0.000 0.858 142 I N 3.127 123.677 120.570 -0.035 0.000 2.498 142 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 142 I C -0.934 175.126 176.117 -0.095 0.000 1.032 142 I CA -1.205 60.062 61.300 -0.053 0.000 1.073 142 I CB 1.115 39.098 38.000 -0.029 0.000 1.251 142 I HN 0.143 nan 8.210 nan 0.000 0.426 143 I N 7.972 128.471 120.570 -0.117 0.000 2.315 143 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 143 I C -0.653 175.393 176.117 -0.118 0.000 1.006 143 I CA -0.312 60.899 61.300 -0.148 0.000 1.265 143 I CB 1.051 38.936 38.000 -0.193 0.000 1.387 143 I HN 0.371 nan 8.210 nan 0.000 0.475 144 L N 7.282 128.434 121.223 -0.119 0.000 2.262 144 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 144 L C -0.074 176.730 176.870 -0.110 0.000 1.035 144 L CA -0.184 54.595 54.840 -0.103 0.000 0.820 144 L CB 1.009 43.006 42.059 -0.104 0.000 1.204 144 L HN 0.628 nan 8.230 nan 0.000 0.424 145 M N 3.290 122.806 119.600 -0.141 0.000 2.277 145 M HA 0.252 4.732 4.480 -0.000 0.000 0.350 145 M C 0.088 176.294 176.300 -0.157 0.000 1.180 145 M CA -0.510 54.684 55.300 -0.176 0.000 1.103 145 M CB 1.111 33.522 32.600 -0.314 0.000 1.577 145 M HN 0.563 nan 8.290 nan 0.000 0.459 146 H N 4.472 123.438 119.070 -0.174 0.000 2.886 146 H HA 0.178 4.734 4.556 -0.000 0.000 0.329 146 H C -1.371 173.833 175.328 -0.206 0.000 1.044 146 H CA 0.657 56.626 56.048 -0.132 0.000 1.456 146 H CB 0.583 30.299 29.762 -0.077 0.000 1.464 146 H HN 0.657 nan 8.280 nan 0.000 0.573 147 N N 2.812 120.995 118.700 -0.862 0.000 2.823 147 N HA 0.307 5.047 4.740 -0.000 0.000 0.251 147 N C -1.510 173.694 175.510 -0.510 0.000 1.392 147 N CA -0.616 51.980 53.050 -0.756 0.000 0.864 147 N CB 2.156 40.006 38.487 -1.061 0.000 1.481 147 N HN 0.890 nan 8.380 nan 0.000 0.508 148 R N -1.169 119.192 120.500 -0.231 0.000 2.752 148 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 148 R C -1.022 175.382 176.300 0.173 0.000 1.024 148 R CA -0.654 55.484 56.100 0.063 0.000 0.866 148 R CB 0.002 30.292 30.300 -0.017 0.000 1.278 148 R HN 0.340 nan 8.270 nan 0.000 0.473 149 D N -0.232 120.263 120.400 0.158 0.000 2.325 149 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 149 D C -0.584 175.745 176.300 0.047 0.000 1.096 149 D CA -0.029 54.053 54.000 0.136 0.000 0.844 149 D CB -0.469 40.371 40.800 0.067 0.000 0.925 149 D HN 0.614 nan 8.370 nan 0.000 0.513 150 N N -1.649 117.050 118.700 -0.002 0.000 3.020 150 N HA 0.336 5.076 4.740 -0.000 0.000 0.248 150 N C -0.597 174.844 175.510 -0.114 0.000 1.480 150 N CA -0.908 52.109 53.050 -0.055 0.000 0.874 150 N CB 0.858 39.293 38.487 -0.087 0.000 1.433 150 N HN -0.141 nan 8.380 nan 0.000 0.530 151 M N -0.352 119.179 119.600 -0.115 0.000 2.785 151 M HA 0.304 4.784 4.480 -0.000 0.000 0.374 151 M C -0.944 175.237 176.300 -0.198 0.000 1.221 151 M CA -0.319 54.925 55.300 -0.094 0.000 0.912 151 M CB -0.438 32.209 32.600 0.079 0.000 1.355 151 M HN 0.430 nan 8.290 nan 0.000 0.513 152 N N 0.885 119.365 118.700 -0.366 0.000 2.527 152 N HA 0.361 5.101 4.740 -0.000 0.000 0.236 152 N C -1.654 173.665 175.510 -0.318 0.000 0.999 152 N CA -0.195 52.719 53.050 -0.227 0.000 0.935 152 N CB 0.737 39.154 38.487 -0.116 0.000 1.132 152 N HN 0.155 nan 8.380 nan 0.000 0.511 153 Y N 0.483 120.798 120.300 0.025 0.000 2.364 153 Y HA 0.322 4.872 4.550 -0.000 0.000 0.340 153 Y C 1.436 177.347 175.900 0.017 0.000 0.975 153 Y CA -0.976 57.139 58.100 0.024 0.000 1.089 153 Y CB 1.672 40.142 38.460 0.018 0.000 1.192 153 Y HN 0.387 nan 8.280 nan 0.000 0.454 154 R N 2.296 122.894 120.500 0.163 0.000 2.073 154 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 154 R C -0.425 175.932 176.300 0.095 0.000 1.120 154 R CA 1.568 57.728 56.100 0.101 0.000 0.967 154 R CB 0.087 30.431 30.300 0.074 0.000 0.862 154 R HN 0.871 nan 8.270 nan 0.000 0.436 155 N N -0.148 118.616 118.700 0.107 0.000 2.599 155 N HA 0.021 4.761 4.740 -0.000 0.000 0.283 155 N C 0.147 175.674 175.510 0.028 0.000 1.160 155 N CA -0.328 52.753 53.050 0.052 0.000 0.869 155 N CB 1.225 39.736 38.487 0.039 0.000 1.448 155 N HN 0.050 nan 8.380 nan 0.000 0.535 156 L N 4.222 125.411 121.223 -0.057 0.000 1.971 156 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 156 L C 1.669 178.400 176.870 -0.233 0.000 1.072 156 L CA 1.997 56.677 54.840 -0.268 0.000 0.758 156 L CB -0.237 41.603 42.059 -0.364 0.000 0.889 156 L HN 0.729 nan 8.230 nan 0.000 0.433 157 M N -0.775 118.733 119.600 -0.153 0.000 2.156 157 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 157 M C 2.469 178.722 176.300 -0.079 0.000 1.067 157 M CA 1.627 56.845 55.300 -0.136 0.000 1.131 157 M CB -1.851 30.694 32.600 -0.091 0.000 1.368 157 M HN 0.448 nan 8.290 nan 0.000 0.416 158 A N 0.758 123.562 122.820 -0.027 0.000 1.883 158 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 158 A C 1.904 179.515 177.584 0.045 0.000 1.186 158 A CA 2.133 54.182 52.037 0.020 0.000 0.624 158 A CB -0.807 18.214 19.000 0.035 0.000 0.822 158 A HN 0.415 nan 8.150 nan 0.000 0.444 159 D N -0.494 119.944 120.400 0.063 0.000 2.117 159 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 159 D C 2.032 178.395 176.300 0.104 0.000 0.987 159 D CA 1.429 55.514 54.000 0.142 0.000 0.829 159 D CB -0.404 40.582 40.800 0.310 0.000 0.961 159 D HN 0.507 nan 8.370 nan 0.000 0.460 160 M N 0.024 119.570 119.600 -0.089 0.000 2.080 160 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 160 M C 2.297 178.518 176.300 -0.132 0.000 1.068 160 M CA 1.150 56.226 55.300 -0.373 0.000 1.109 160 M CB -0.208 32.028 32.600 -0.606 0.000 1.342 160 M HN -0.024 nan 8.290 nan 0.000 0.405 161 I N 0.029 120.558 120.570 -0.070 0.000 2.179 161 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 161 I C 2.705 178.871 176.117 0.081 0.000 1.088 161 I CA 1.349 62.632 61.300 -0.028 0.000 1.357 161 I CB -0.533 37.476 38.000 0.014 0.000 1.051 161 I HN 0.279 nan 8.210 nan 0.000 0.409 162 A N 0.545 123.456 122.820 0.152 0.000 1.892 162 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 162 A C 1.962 179.666 177.584 0.200 0.000 1.188 162 A CA 2.351 54.514 52.037 0.210 0.000 0.631 162 A CB -0.741 18.354 19.000 0.157 0.000 0.822 162 A HN 0.377 nan 8.150 nan 0.000 0.447 163 D N -0.090 120.425 120.400 0.193 0.000 2.117 163 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 163 D C 1.928 178.332 176.300 0.174 0.000 0.987 163 D CA 1.059 55.190 54.000 0.217 0.000 0.829 163 D CB -0.390 40.629 40.800 0.366 0.000 0.961 163 D HN 0.457 nan 8.370 nan 0.000 0.460 164 L N -0.484 120.818 121.223 0.132 0.000 2.093 164 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 164 L C 2.391 179.252 176.870 -0.014 0.000 1.085 164 L CA 0.930 55.782 54.840 0.020 0.000 0.755 164 L CB -0.402 41.613 42.059 -0.074 0.000 0.904 164 L HN 0.102 nan 8.230 nan 0.000 0.435 165 Y N 0.275 120.612 120.300 0.062 0.000 2.207 165 Y HA -0.313 4.237 4.550 -0.000 0.000 0.287 165 Y C 2.463 178.388 175.900 0.042 0.000 1.156 165 Y CA 1.015 59.148 58.100 0.055 0.000 1.182 165 Y CB -0.081 38.419 38.460 0.067 0.000 0.979 165 Y HN 0.267 nan 8.280 nan 0.000 0.521 166 D N -0.710 119.818 120.400 0.214 0.000 2.149 166 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 166 D C 2.225 178.581 176.300 0.093 0.000 0.990 166 D CA 1.463 55.542 54.000 0.132 0.000 0.839 166 D CB -0.320 40.546 40.800 0.109 0.000 0.948 166 D HN 0.191 nan 8.370 nan 0.000 0.460 167 S N 0.184 115.928 115.700 0.074 0.000 2.345 167 S HA -0.061 4.409 4.470 -0.000 0.000 0.220 167 S C 2.200 176.807 174.600 0.012 0.000 1.031 167 S CA 0.399 58.619 58.200 0.033 0.000 0.996 167 S CB -0.134 63.069 63.200 0.005 0.000 0.882 167 S HN 0.236 nan 8.310 nan 0.000 0.445 168 I N 1.405 121.976 120.570 0.003 0.000 2.194 168 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 168 I C 2.457 178.602 176.117 0.047 0.000 1.093 168 I CA 1.326 62.611 61.300 -0.025 0.000 1.355 168 I CB -0.234 37.763 38.000 -0.006 0.000 1.046 168 I HN 0.197 nan 8.210 nan 0.000 0.413 169 K N 1.541 121.998 120.400 0.096 0.000 2.097 169 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 169 K C 1.850 178.479 176.600 0.049 0.000 1.050 169 K CA 1.494 57.828 56.287 0.079 0.000 0.938 169 K CB -0.269 32.281 32.500 0.082 0.000 0.718 169 K HN 0.248 nan 8.250 nan 0.000 0.442 170 I N 0.522 121.117 120.570 0.042 0.000 2.226 170 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 170 I C 2.324 178.455 176.117 0.023 0.000 1.100 170 I CA 1.255 62.573 61.300 0.030 0.000 1.374 170 I CB -0.415 37.603 38.000 0.029 0.000 1.057 170 I HN 0.277 nan 8.210 nan 0.000 0.413 171 A N 0.816 123.645 122.820 0.014 0.000 1.858 171 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 171 A C 2.332 179.926 177.584 0.017 0.000 1.190 171 A CA 1.722 53.763 52.037 0.006 0.000 0.617 171 A CB -0.486 18.500 19.000 -0.024 0.000 0.827 171 A HN 0.304 nan 8.150 nan 0.000 0.443 172 K N -0.554 119.861 120.400 0.026 0.000 2.097 172 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 172 K C 1.528 178.148 176.600 0.034 0.000 1.049 172 K CA 1.408 57.719 56.287 0.039 0.000 0.933 172 K CB -0.259 32.279 32.500 0.064 0.000 0.717 172 K HN 0.366 nan 8.250 nan 0.000 0.442 173 D N 0.702 121.121 120.400 0.032 0.000 2.182 173 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 173 D C 1.549 177.861 176.300 0.021 0.000 0.986 173 D CA 1.128 55.144 54.000 0.025 0.000 0.847 173 D CB -0.081 40.734 40.800 0.024 0.000 0.942 173 D HN 0.220 nan 8.370 nan 0.000 0.467 174 A N -0.671 122.163 122.820 0.022 0.000 2.206 174 A HA 0.396 4.716 4.320 -0.000 0.000 0.211 174 A C 1.749 179.347 177.584 0.024 0.000 1.158 174 A CA 1.182 53.232 52.037 0.022 0.000 0.761 174 A CB -0.121 18.893 19.000 0.024 0.000 0.801 174 A HN 0.271 nan 8.150 nan 0.000 0.473 175 G N -1.777 107.037 108.800 0.024 0.000 2.144 175 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 175 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 175 G C 0.108 175.022 174.900 0.023 0.000 0.988 175 G CA -0.057 45.056 45.100 0.023 0.000 0.659 175 G HN 0.712 nan 8.290 nan 0.000 0.522 176 V N 2.222 122.150 119.914 0.025 0.000 2.529 176 V HA 0.259 4.379 4.120 -0.000 0.000 0.292 176 V C 1.382 177.491 176.094 0.025 0.000 1.028 176 V CA 0.026 62.339 62.300 0.022 0.000 1.074 176 V CB 0.606 32.437 31.823 0.013 0.000 0.958 176 V HN 0.421 nan 8.190 nan 0.000 0.481 177 R N 3.271 123.784 120.500 0.020 0.000 2.582 177 R HA 0.153 4.493 4.340 -0.000 0.000 0.271 177 R C 0.728 177.052 176.300 0.039 0.000 1.078 177 R CA -0.725 55.387 56.100 0.019 0.000 1.127 177 R CB 0.558 30.854 30.300 -0.007 0.000 1.038 177 R HN 0.641 nan 8.270 nan 0.000 0.500 178 D N 1.992 122.433 120.400 0.068 0.000 2.149 178 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 178 D C 1.033 177.396 176.300 0.106 0.000 0.990 178 D CA 1.627 55.742 54.000 0.192 0.000 0.839 178 D CB 0.193 41.092 40.800 0.165 0.000 0.948 178 D HN 0.583 nan 8.370 nan 0.000 0.460 179 E N -0.008 120.105 120.200 -0.144 0.000 2.409 179 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 179 E C 0.840 177.415 176.600 -0.042 0.000 1.024 179 E CA 0.299 56.472 56.400 -0.379 0.000 0.861 179 E CB -0.111 29.202 29.700 -0.646 0.000 0.788 179 E HN 0.326 nan 8.360 nan 0.000 0.521 180 N N -0.071 118.636 118.700 0.012 0.000 2.214 180 N HA 0.173 4.913 4.740 -0.000 0.000 0.214 180 N C -0.517 175.006 175.510 0.021 0.000 1.132 180 N CA -0.186 52.885 53.050 0.035 0.000 0.856 180 N CB 0.738 39.238 38.487 0.023 0.000 1.020 180 N HN -0.022 nan 8.380 nan 0.000 0.509 181 I N 1.644 122.240 120.570 0.043 0.000 2.377 181 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 181 I C -0.618 175.494 176.117 -0.009 0.000 0.987 181 I CA -0.558 60.707 61.300 -0.059 0.000 1.185 181 I CB 1.439 39.276 38.000 -0.270 0.000 1.341 181 I HN -0.155 nan 8.210 nan 0.000 0.455 182 I N 6.638 127.157 120.570 -0.085 0.000 2.608 182 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 182 I C -0.681 175.374 176.117 -0.103 0.000 1.049 182 I CA -0.601 60.658 61.300 -0.068 0.000 1.063 182 I CB 2.176 40.070 38.000 -0.177 0.000 1.248 182 I HN 0.304 nan 8.210 nan 0.000 0.424 183 L N 3.836 125.033 121.223 -0.043 0.000 2.330 183 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 183 L C -0.979 175.870 176.870 -0.035 0.000 1.013 183 L CA -0.629 54.178 54.840 -0.055 0.000 0.816 183 L CB 1.745 43.786 42.059 -0.030 0.000 1.287 183 L HN 0.509 nan 8.230 nan 0.000 0.435 184 D N 1.843 122.213 120.400 -0.049 0.000 2.863 184 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 184 D C -2.158 174.130 176.300 -0.021 0.000 1.211 184 D CA -1.807 52.170 54.000 -0.038 0.000 0.888 184 D CB 2.899 43.651 40.800 -0.079 0.000 1.483 184 D HN 0.121 nan 8.370 nan 0.000 0.533 185 P HA 0.087 nan 4.420 nan 0.000 0.234 185 P C 0.797 178.116 177.300 0.031 0.000 1.167 185 P CA 0.670 63.760 63.100 -0.016 0.000 0.763 185 P CB 0.046 31.721 31.700 -0.041 0.000 0.835 186 G N 0.971 109.786 108.800 0.024 0.000 2.323 186 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 186 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 186 G C 0.176 175.180 174.900 0.173 0.000 1.040 186 G CA -0.466 44.669 45.100 0.058 0.000 0.942 186 G HN 0.244 nan 8.290 nan 0.000 0.506 187 I N -0.026 120.596 120.570 0.087 0.000 2.741 187 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 187 I C 1.757 177.900 176.117 0.043 0.000 1.192 187 I CA 2.010 63.291 61.300 -0.032 0.000 1.426 187 I CB -0.253 37.686 38.000 -0.103 0.000 1.367 187 I HN 1.285 nan 8.210 nan 0.000 0.563 188 G N 5.711 114.446 108.800 -0.107 0.000 2.176 188 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 188 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 188 G C -0.119 174.579 174.900 -0.337 0.000 0.979 188 G CA -0.429 44.573 45.100 -0.164 0.000 0.641 188 G HN 0.447 nan 8.290 nan 0.000 0.530 189 F N -0.132 119.774 119.950 -0.074 0.000 2.493 189 F HA 0.636 5.163 4.527 -0.000 0.000 0.329 189 F C 0.967 176.735 175.800 -0.053 0.000 1.126 189 F CA -0.060 57.881 58.000 -0.099 0.000 0.937 189 F CB 2.125 41.011 39.000 -0.191 0.000 1.146 189 F HN 0.971 nan 8.300 nan 0.000 0.442 190 A N 2.329 125.220 122.820 0.118 0.000 2.832 190 A HA -0.251 4.069 4.320 -0.000 0.000 0.280 190 A C -0.183 177.534 177.584 0.221 0.000 1.464 190 A CA 1.103 53.222 52.037 0.136 0.000 0.804 190 A CB -2.246 16.826 19.000 0.121 0.000 1.020 190 A HN 0.700 nan 8.150 nan 0.000 0.563 191 K N -0.216 120.256 120.400 0.119 0.000 2.501 191 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 191 K C 0.350 176.954 176.600 0.006 0.000 0.934 191 K CA -0.096 56.242 56.287 0.086 0.000 0.797 191 K CB 1.815 34.300 32.500 -0.024 0.000 1.270 191 K HN 0.527 nan 8.250 nan 0.000 0.431 192 T N -0.972 113.588 114.554 0.010 0.000 2.813 192 T HA 0.126 4.476 4.350 -0.000 0.000 0.297 192 T C -1.781 172.865 174.700 -0.090 0.000 1.036 192 T CA -1.274 60.804 62.100 -0.037 0.000 1.044 192 T CB 0.464 69.320 68.868 -0.020 0.000 0.993 192 T HN 0.185 nan 8.240 nan 0.000 0.535 193 P HA -0.133 nan 4.420 nan 0.000 0.216 193 P C 1.285 178.543 177.300 -0.069 0.000 1.157 193 P CA 1.331 64.344 63.100 -0.146 0.000 0.880 193 P CB -0.000 31.398 31.700 -0.503 0.000 0.791 194 E N -0.650 119.512 120.200 -0.064 0.000 2.072 194 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 194 E C 2.204 178.772 176.600 -0.054 0.000 0.985 194 E CA 1.100 57.487 56.400 -0.022 0.000 0.801 194 E CB -0.814 28.883 29.700 -0.005 0.000 0.750 194 E HN 0.378 nan 8.360 nan 0.000 0.452 195 Q N 0.279 120.031 119.800 -0.080 0.000 2.084 195 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 195 Q C 1.858 177.741 176.000 -0.195 0.000 0.978 195 Q CA 1.081 56.804 55.803 -0.133 0.000 0.844 195 Q CB -0.088 28.576 28.738 -0.124 0.000 0.898 195 Q HN 0.253 nan 8.270 nan 0.000 0.426 196 N N 0.533 119.088 118.700 -0.242 0.000 2.104 196 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 196 N C 1.795 177.086 175.510 -0.364 0.000 1.024 196 N CA 1.128 53.905 53.050 -0.455 0.000 0.853 196 N CB -0.183 37.816 38.487 -0.812 0.000 1.008 196 N HN 0.252 nan 8.380 nan 0.000 0.424 197 L N 1.008 122.144 121.223 -0.145 0.000 2.093 197 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 197 L C 2.451 179.300 176.870 -0.036 0.000 1.085 197 L CA 0.968 55.806 54.840 -0.003 0.000 0.755 197 L CB -0.361 41.746 42.059 0.080 0.000 0.904 197 L HN 0.225 nan 8.230 nan 0.000 0.435 198 E N 0.519 120.677 120.200 -0.071 0.000 2.072 198 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 198 E C 2.245 178.787 176.600 -0.097 0.000 0.985 198 E CA 1.154 57.510 56.400 -0.074 0.000 0.801 198 E CB 0.026 29.674 29.700 -0.086 0.000 0.750 198 E HN 0.436 nan 8.360 nan 0.000 0.452 199 A N 1.179 123.911 122.820 -0.146 0.000 1.883 199 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 199 A C 2.191 179.716 177.584 -0.097 0.000 1.186 199 A CA 1.747 53.693 52.037 -0.151 0.000 0.624 199 A CB -0.481 18.398 19.000 -0.201 0.000 0.822 199 A HN 0.283 nan 8.150 nan 0.000 0.444 200 M N -0.878 118.671 119.600 -0.084 0.000 2.073 200 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 200 M C 2.213 178.512 176.300 -0.002 0.000 1.070 200 M CA 2.084 57.374 55.300 -0.016 0.000 1.103 200 M CB -1.258 31.369 32.600 0.045 0.000 1.321 200 M HN 0.563 nan 8.290 nan 0.000 0.405 201 R N 0.194 120.690 120.500 -0.006 0.000 2.200 201 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 201 R C 0.768 177.061 176.300 -0.011 0.000 1.127 201 R CA 1.206 57.305 56.100 -0.002 0.000 0.989 201 R CB 0.045 30.343 30.300 -0.004 0.000 0.869 201 R HN 0.423 nan 8.270 nan 0.000 0.459 202 N N -0.227 118.456 118.700 -0.027 0.000 2.238 202 N HA 0.047 4.787 4.740 -0.000 0.000 0.235 202 N C 0.768 176.261 175.510 -0.029 0.000 1.209 202 N CA -0.049 52.983 53.050 -0.030 0.000 0.879 202 N CB 0.642 39.102 38.487 -0.045 0.000 1.136 202 N HN 0.205 nan 8.380 nan 0.000 0.517 203 L N 1.456 122.667 121.223 -0.020 0.000 2.127 203 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 203 L C 2.585 179.456 176.870 0.002 0.000 1.089 203 L CA 1.273 56.105 54.840 -0.013 0.000 0.757 203 L CB -0.113 41.949 42.059 0.005 0.000 0.899 203 L HN 0.243 nan 8.230 nan 0.000 0.434 204 E N 0.148 120.351 120.200 0.006 0.000 2.265 204 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 204 E C 1.664 178.270 176.600 0.011 0.000 0.996 204 E CA 1.169 57.576 56.400 0.013 0.000 0.832 204 E CB -0.356 29.349 29.700 0.008 0.000 0.756 204 E HN 0.615 nan 8.360 nan 0.000 0.491 205 Q N 0.400 120.200 119.800 -0.000 0.000 2.226 205 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 205 Q C 2.454 178.458 176.000 0.007 0.000 0.975 205 Q CA 1.125 56.928 55.803 0.000 0.000 0.866 205 Q CB -0.138 28.592 28.738 -0.012 0.000 0.915 205 Q HN 0.372 nan 8.270 nan 0.000 0.440 206 L N 0.836 122.061 121.223 0.004 0.000 2.275 206 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 206 L C 1.538 178.440 176.870 0.052 0.000 1.119 206 L CA 0.403 55.249 54.840 0.011 0.000 0.790 206 L CB -0.427 41.635 42.059 0.006 0.000 0.919 206 L HN 0.271 nan 8.230 nan 0.000 0.443 207 N N 0.182 118.918 118.700 0.060 0.000 2.309 207 N HA -0.135 4.605 4.740 -0.000 0.000 0.182 207 N C 1.937 177.484 175.510 0.061 0.000 1.018 207 N CA 1.506 54.604 53.050 0.081 0.000 0.876 207 N CB -0.412 38.106 38.487 0.053 0.000 0.972 207 N HN 0.377 nan 8.380 nan 0.000 0.434 208 V N -1.253 118.688 119.914 0.046 0.000 2.720 208 V HA -0.110 4.010 4.120 -0.000 0.000 0.256 208 V C 1.850 177.991 176.094 0.079 0.000 1.082 208 V CA 1.214 63.543 62.300 0.049 0.000 1.101 208 V CB -0.758 31.097 31.823 0.053 0.000 0.693 208 V HN -0.004 nan 8.190 nan 0.000 0.479 209 L N 1.810 123.085 121.223 0.088 0.000 2.275 209 L HA 0.364 4.704 4.340 -0.000 0.000 0.215 209 L C 2.131 179.050 176.870 0.081 0.000 1.119 209 L CA 1.613 56.526 54.840 0.123 0.000 0.790 209 L CB -1.172 40.907 42.059 0.032 0.000 0.919 209 L HN 0.681 nan 8.230 nan 0.000 0.443 210 G N -2.265 106.571 108.800 0.059 0.000 2.137 210 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 210 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 210 G C -0.081 174.810 174.900 -0.015 0.000 1.002 210 G CA -0.090 44.995 45.100 -0.024 0.000 0.702 210 G HN 0.295 nan 8.290 nan 0.000 0.515 211 Y N -0.567 119.951 120.300 0.364 0.000 2.549 211 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 211 Y C -1.994 174.070 175.900 0.274 0.000 1.053 211 Y CA -2.639 55.646 58.100 0.310 0.000 1.105 211 Y CB 1.582 40.121 38.460 0.131 0.000 1.258 211 Y HN -0.035 nan 8.280 nan 0.000 0.478 212 P HA 0.092 nan 4.420 nan 0.000 0.269 212 P C -1.105 176.302 177.300 0.179 0.000 1.209 212 P CA -0.068 63.008 63.100 -0.041 0.000 0.776 212 P CB 0.649 32.189 31.700 -0.267 0.000 0.876 213 V N 4.015 124.060 119.914 0.219 0.000 2.495 213 V HA 0.355 4.475 4.120 -0.000 0.000 0.298 213 V C 0.085 176.329 176.094 0.251 0.000 1.031 213 V CA -0.704 61.707 62.300 0.185 0.000 0.871 213 V CB 1.571 33.483 31.823 0.148 0.000 0.988 213 V HN 0.413 nan 8.190 nan 0.000 0.432 214 L N 5.350 126.667 121.223 0.157 0.000 2.295 214 L HA 0.673 5.013 4.340 -0.000 0.000 0.285 214 L C -0.834 176.089 176.870 0.089 0.000 1.035 214 L CA -0.512 54.414 54.840 0.144 0.000 0.806 214 L CB 1.412 43.434 42.059 -0.062 0.000 1.214 214 L HN 0.632 nan 8.230 nan 0.000 0.426 215 L N 4.871 126.159 121.223 0.109 0.000 2.307 215 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 215 L C -0.035 176.884 176.870 0.081 0.000 1.023 215 L CA 0.102 54.992 54.840 0.084 0.000 0.810 215 L CB 1.595 43.708 42.059 0.090 0.000 1.231 215 L HN 0.629 nan 8.230 nan 0.000 0.423 216 G N 1.480 110.330 108.800 0.083 0.000 3.164 216 G HA2 0.427 4.387 3.960 -0.000 0.000 0.312 216 G HA3 0.427 4.387 3.960 -0.000 0.000 0.312 216 G C 0.117 175.108 174.900 0.150 0.000 1.530 216 G CA 0.257 45.414 45.100 0.094 0.000 1.079 216 G HN 0.723 nan 8.290 nan 0.000 0.527 217 T N -2.019 112.637 114.554 0.170 0.000 3.043 217 T HA 0.290 4.640 4.350 -0.000 0.000 0.272 217 T C 1.108 175.936 174.700 0.214 0.000 0.990 217 T CA -0.023 62.233 62.100 0.260 0.000 0.897 217 T CB 0.554 69.607 68.868 0.310 0.000 1.111 217 T HN 0.425 nan 8.240 nan 0.000 0.529 218 S N 2.007 117.812 115.700 0.176 0.000 2.515 218 S HA 0.209 4.679 4.470 -0.000 0.000 0.285 218 S C 0.890 175.630 174.600 0.233 0.000 1.265 218 S CA -0.168 58.156 58.200 0.208 0.000 1.079 218 S CB -0.450 62.893 63.200 0.239 0.000 0.877 218 S HN 0.568 nan 8.310 nan 0.000 0.493 219 R N 1.170 121.731 120.500 0.102 0.000 3.953 219 R HA -0.141 4.199 4.340 -0.000 0.000 0.340 219 R C -0.190 176.109 176.300 -0.002 0.000 1.195 219 R CA 1.003 57.104 56.100 0.001 0.000 0.929 219 R CB -1.536 28.704 30.300 -0.100 0.000 1.402 219 R HN 0.620 nan 8.270 nan 0.000 0.540 220 K N 0.235 120.657 120.400 0.036 0.000 2.219 220 K HA 0.073 4.393 4.320 -0.000 0.000 0.258 220 K C 1.436 178.051 176.600 0.025 0.000 1.008 220 K CA 0.639 56.976 56.287 0.083 0.000 0.928 220 K CB 0.929 33.587 32.500 0.263 0.000 0.983 220 K HN 0.131 nan 8.250 nan 0.000 0.484 221 S N 1.797 117.539 115.700 0.070 0.000 2.423 221 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 221 S C 1.880 176.539 174.600 0.099 0.000 1.014 221 S CA 1.172 59.402 58.200 0.050 0.000 0.965 221 S CB -0.528 62.692 63.200 0.033 0.000 0.785 221 S HN 0.647 nan 8.310 nan 0.000 0.495 222 F N 1.083 121.031 119.950 -0.004 0.000 2.333 222 F HA 0.137 4.664 4.527 -0.000 0.000 0.300 222 F C 1.721 177.563 175.800 0.070 0.000 1.083 222 F CA 0.659 58.673 58.000 0.023 0.000 1.395 222 F CB -0.495 38.497 39.000 -0.013 0.000 1.056 222 F HN 0.183 nan 8.300 nan 0.000 0.529 223 I N 1.366 121.513 120.570 -0.706 0.000 2.286 223 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 223 I C 2.902 178.894 176.117 -0.207 0.000 1.104 223 I CA 1.290 62.257 61.300 -0.555 0.000 1.397 223 I CB -1.190 36.492 38.000 -0.530 0.000 1.072 223 I HN 0.358 nan 8.210 nan 0.000 0.417 224 G N -0.161 108.566 108.800 -0.122 0.000 2.422 224 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 224 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 224 G C 1.649 176.546 174.900 -0.004 0.000 1.146 224 G CA 0.737 45.806 45.100 -0.052 0.000 0.769 224 G HN 0.428 nan 8.290 nan 0.000 0.547 225 H N 0.253 119.297 119.070 -0.044 0.000 2.353 225 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 225 H C 2.542 177.863 175.328 -0.012 0.000 1.090 225 H CA 1.611 57.654 56.048 -0.007 0.000 1.327 225 H CB 0.085 29.869 29.762 0.037 0.000 1.383 225 H HN 0.202 nan 8.280 nan 0.000 0.508 226 V N 1.185 121.106 119.914 0.011 0.000 2.323 226 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 226 V C 2.824 178.867 176.094 -0.085 0.000 1.041 226 V CA 1.352 63.632 62.300 -0.034 0.000 1.025 226 V CB -0.360 31.470 31.823 0.011 0.000 0.656 226 V HN 0.327 nan 8.190 nan 0.000 0.451 227 L N -0.581 120.593 121.223 -0.082 0.000 2.446 227 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 227 L C 0.889 177.714 176.870 -0.075 0.000 1.116 227 L CA 0.513 55.309 54.840 -0.075 0.000 0.844 227 L CB -0.301 41.714 42.059 -0.073 0.000 0.970 227 L HN 0.384 nan 8.230 nan 0.000 0.457 228 D N 1.167 121.515 120.400 -0.087 0.000 2.746 228 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 228 D C -0.795 175.472 176.300 -0.054 0.000 1.140 228 D CA 0.714 54.670 54.000 -0.074 0.000 0.707 228 D CB -0.984 39.771 40.800 -0.076 0.000 1.034 228 D HN 0.129 nan 8.370 nan 0.000 0.423 229 L N 0.422 121.614 121.223 -0.051 0.000 2.422 229 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 229 L C -1.866 174.978 176.870 -0.044 0.000 0.984 229 L CA -1.821 52.991 54.840 -0.047 0.000 0.819 229 L CB 2.337 44.365 42.059 -0.051 0.000 1.330 229 L HN -0.111 nan 8.230 nan 0.000 0.410 230 P HA -0.007 nan 4.420 nan 0.000 0.273 230 P C 0.809 178.079 177.300 -0.049 0.000 1.250 230 P CA -0.242 62.835 63.100 -0.039 0.000 0.793 230 P CB 1.245 32.924 31.700 -0.035 0.000 1.011 231 V N 0.678 120.560 119.914 -0.053 0.000 2.469 231 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 231 V C 2.065 178.109 176.094 -0.083 0.000 1.064 231 V CA 2.424 64.681 62.300 -0.071 0.000 1.066 231 V CB -1.177 30.601 31.823 -0.075 0.000 0.667 231 V HN 0.700 nan 8.190 nan 0.000 0.461 232 E N -0.818 119.341 120.200 -0.069 0.000 2.502 232 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 232 E C 0.783 177.351 176.600 -0.054 0.000 1.062 232 E CA 0.407 56.767 56.400 -0.066 0.000 0.867 232 E CB -0.004 29.663 29.700 -0.055 0.000 0.888 232 E HN 0.630 nan 8.360 nan 0.000 0.510 233 E N 1.048 121.216 120.200 -0.052 0.000 2.736 233 E HA 0.218 4.568 4.350 -0.000 0.000 0.208 233 E C 0.400 176.970 176.600 -0.051 0.000 0.996 233 E CA -0.128 56.245 56.400 -0.045 0.000 1.104 233 E CB 0.548 30.224 29.700 -0.041 0.000 1.111 233 E HN 0.242 nan 8.360 nan 0.000 0.455 234 R N 0.057 120.522 120.500 -0.057 0.000 2.472 234 R HA 0.271 4.611 4.340 -0.000 0.000 0.279 234 R C 1.987 178.258 176.300 -0.049 0.000 0.953 234 R CA -0.120 55.940 56.100 -0.066 0.000 1.088 234 R CB 0.379 30.630 30.300 -0.082 0.000 1.197 234 R HN 0.090 nan 8.270 nan 0.000 0.536 235 L N 1.327 122.531 121.223 -0.032 0.000 1.990 235 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 235 L C 1.411 178.272 176.870 -0.015 0.000 1.072 235 L CA 1.886 56.718 54.840 -0.013 0.000 0.755 235 L CB 0.109 42.163 42.059 -0.007 0.000 0.889 235 L HN 0.088 nan 8.230 nan 0.000 0.432 236 E N -0.050 120.137 120.200 -0.023 0.000 2.110 236 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 236 E C 2.019 178.601 176.600 -0.030 0.000 0.988 236 E CA 1.171 57.559 56.400 -0.021 0.000 0.804 236 E CB -0.677 29.009 29.700 -0.023 0.000 0.745 236 E HN 0.639 nan 8.360 nan 0.000 0.458 237 G N 0.082 108.850 108.800 -0.053 0.000 2.421 237 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 237 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 237 G C 1.657 176.512 174.900 -0.076 0.000 1.171 237 G CA 1.403 46.454 45.100 -0.083 0.000 0.775 237 G HN 0.251 nan 8.290 nan 0.000 0.543 238 T N 1.151 115.672 114.554 -0.055 0.000 2.684 238 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 238 T C 2.507 177.216 174.700 0.014 0.000 1.036 238 T CA 1.553 63.647 62.100 -0.011 0.000 1.148 238 T CB -0.748 68.134 68.868 0.023 0.000 0.863 238 T HN 0.365 nan 8.240 nan 0.000 0.436 239 G N 1.248 110.054 108.800 0.009 0.000 2.469 239 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 239 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 239 G C 1.823 176.734 174.900 0.018 0.000 1.150 239 G CA 1.063 46.172 45.100 0.016 0.000 0.763 239 G HN 0.612 nan 8.290 nan 0.000 0.561 240 A N 0.627 123.453 122.820 0.010 0.000 1.930 240 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 240 A C 2.665 180.273 177.584 0.039 0.000 1.175 240 A CA 2.737 54.785 52.037 0.018 0.000 0.627 240 A CB -1.062 17.942 19.000 0.007 0.000 0.815 240 A HN 0.589 nan 8.150 nan 0.000 0.443 241 T N -2.755 111.829 114.554 0.050 0.000 2.821 241 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 241 T C 1.705 176.456 174.700 0.085 0.000 1.046 241 T CA 1.456 63.614 62.100 0.097 0.000 1.139 241 T CB -0.752 68.213 68.868 0.161 0.000 0.871 241 T HN 0.048 nan 8.240 nan 0.000 0.454 242 V N 1.162 121.116 119.914 0.068 0.000 2.295 242 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 242 V C 3.195 179.318 176.094 0.049 0.000 1.049 242 V CA 1.777 64.113 62.300 0.060 0.000 1.024 242 V CB -0.976 30.877 31.823 0.051 0.000 0.648 242 V HN 0.676 nan 8.190 nan 0.000 0.447 243 C N -0.622 118.702 119.300 0.039 0.000 2.413 243 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 243 C C 2.629 177.639 174.990 0.034 0.000 1.248 243 C CA 1.108 60.145 59.018 0.031 0.000 1.742 243 C CB -1.052 26.702 27.740 0.024 0.000 2.017 243 C HN 0.594 nan 8.230 nan 0.000 0.481 244 L N 1.718 122.966 121.223 0.041 0.000 2.109 244 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 244 L C 2.454 179.349 176.870 0.043 0.000 1.086 244 L CA 2.234 57.098 54.840 0.040 0.000 0.760 244 L CB -1.323 40.765 42.059 0.048 0.000 0.910 244 L HN 0.328 nan 8.230 nan 0.000 0.437 245 G N -0.055 108.776 108.800 0.053 0.000 2.476 245 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 245 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 245 G C 1.636 176.565 174.900 0.048 0.000 1.164 245 G CA 1.390 46.523 45.100 0.055 0.000 0.768 245 G HN 0.469 nan 8.290 nan 0.000 0.560 246 I N 0.145 120.740 120.570 0.042 0.000 2.252 246 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 246 I C 2.708 178.841 176.117 0.026 0.000 1.102 246 I CA 1.115 62.435 61.300 0.032 0.000 1.385 246 I CB -0.170 37.845 38.000 0.025 0.000 1.064 246 I HN 0.145 nan 8.210 nan 0.000 0.414 247 E N 1.716 121.930 120.200 0.024 0.000 2.204 247 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 247 E C 1.664 178.275 176.600 0.018 0.000 0.990 247 E CA 1.239 57.650 56.400 0.018 0.000 0.821 247 E CB 0.090 29.800 29.700 0.016 0.000 0.750 247 E HN 0.437 nan 8.360 nan 0.000 0.477 248 K N -1.062 119.353 120.400 0.025 0.000 2.444 248 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 248 K C 0.776 177.397 176.600 0.035 0.000 1.024 248 K CA 0.488 56.790 56.287 0.026 0.000 1.077 248 K CB 0.454 32.969 32.500 0.026 0.000 0.833 248 K HN 0.237 nan 8.250 nan 0.000 0.517 249 G N 1.809 110.634 108.800 0.041 0.000 2.144 249 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 249 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 249 G C 0.343 175.298 174.900 0.092 0.000 0.988 249 G CA -0.123 45.012 45.100 0.058 0.000 0.659 249 G HN 0.411 nan 8.290 nan 0.000 0.522 250 C N -0.364 118.984 119.300 0.080 0.000 2.652 250 C HA 0.781 5.241 4.460 -0.000 0.000 0.412 250 C C 1.493 176.518 174.990 0.058 0.000 1.294 250 C CA 0.071 59.147 59.018 0.097 0.000 2.127 250 C CB 1.206 29.004 27.740 0.096 0.000 2.691 250 C HN 0.377 nan 8.230 nan 0.000 0.615 251 E N 0.537 120.757 120.200 0.034 0.000 2.340 251 E HA 0.297 4.647 4.350 -0.000 0.000 0.194 251 E C -0.360 175.971 176.600 -0.450 0.000 0.996 251 E CA 0.679 56.942 56.400 -0.229 0.000 0.869 251 E CB 0.106 29.556 29.700 -0.416 0.000 0.835 251 E HN 0.768 nan 8.360 nan 0.000 0.493 252 F N -0.483 119.459 119.950 -0.013 0.000 2.565 252 F HA 0.444 4.971 4.527 -0.000 0.000 0.313 252 F C -0.519 175.286 175.800 0.008 0.000 1.091 252 F CA -1.593 56.401 58.000 -0.009 0.000 0.915 252 F CB 1.744 40.729 39.000 -0.026 0.000 1.208 252 F HN -0.332 nan 8.300 nan 0.000 0.453 253 V N 0.229 120.264 119.914 0.201 0.000 2.680 253 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 253 V C -0.812 175.340 176.094 0.098 0.000 1.052 253 V CA -1.013 61.365 62.300 0.129 0.000 0.908 253 V CB 1.861 33.738 31.823 0.090 0.000 1.001 253 V HN 0.884 nan 8.190 nan 0.000 0.431 254 R N 3.256 123.791 120.500 0.058 0.000 2.246 254 R HA 0.779 5.119 4.340 -0.000 0.000 0.332 254 R C -0.982 175.300 176.300 -0.029 0.000 0.974 254 R CA -0.314 55.788 56.100 0.003 0.000 0.837 254 R CB 1.538 31.829 30.300 -0.016 0.000 1.145 254 R HN 1.121 nan 8.270 nan 0.000 0.467 255 V N 1.021 120.897 119.914 -0.064 0.000 3.007 255 V HA 0.412 4.532 4.120 -0.000 0.000 0.311 255 V C -0.162 175.861 176.094 -0.119 0.000 1.120 255 V CA -0.749 61.519 62.300 -0.055 0.000 0.980 255 V CB 2.013 33.847 31.823 0.018 0.000 1.033 255 V HN 0.862 nan 8.190 nan 0.000 0.429 256 H N 0.222 119.317 119.070 0.042 0.000 2.384 256 H HA 0.229 4.785 4.556 -0.000 0.000 0.300 256 H C 0.332 175.693 175.328 0.054 0.000 1.057 256 H CA 1.511 57.594 56.048 0.058 0.000 1.370 256 H CB 0.339 30.132 29.762 0.053 0.000 1.417 256 H HN 0.708 nan 8.280 nan 0.000 0.527 257 D N 1.545 122.045 120.400 0.166 0.000 2.563 257 D HA 0.028 4.668 4.640 -0.000 0.000 0.222 257 D C 0.878 177.209 176.300 0.051 0.000 1.145 257 D CA 0.057 54.115 54.000 0.096 0.000 1.001 257 D CB 1.317 42.161 40.800 0.074 0.000 1.049 257 D HN 0.131 nan 8.370 nan 0.000 0.515 258 V N 1.853 121.787 119.914 0.032 0.000 2.295 258 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 258 V C 2.588 178.673 176.094 -0.015 0.000 1.049 258 V CA 1.542 63.835 62.300 -0.012 0.000 1.024 258 V CB -0.259 31.531 31.823 -0.054 0.000 0.648 258 V HN 0.413 nan 8.190 nan 0.000 0.447 259 K N 0.107 120.504 120.400 -0.005 0.000 2.009 259 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 259 K C 2.122 178.721 176.600 -0.001 0.000 1.049 259 K CA 2.246 58.529 56.287 -0.007 0.000 0.929 259 K CB -0.090 32.410 32.500 0.000 0.000 0.714 259 K HN 0.476 nan 8.250 nan 0.000 0.440 260 E N 0.157 120.362 120.200 0.008 0.000 2.047 260 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 260 E C 2.010 178.617 176.600 0.012 0.000 0.987 260 E CA 1.370 57.776 56.400 0.010 0.000 0.799 260 E CB -0.077 29.631 29.700 0.013 0.000 0.752 260 E HN 0.268 nan 8.360 nan 0.000 0.449 261 M N 0.377 119.986 119.600 0.016 0.000 2.213 261 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 261 M C 2.367 178.677 176.300 0.016 0.000 1.062 261 M CA 1.419 56.731 55.300 0.020 0.000 1.105 261 M CB -1.230 31.387 32.600 0.028 0.000 1.385 261 M HN 0.168 nan 8.290 nan 0.000 0.417 262 S N 0.373 116.076 115.700 0.004 0.000 2.387 262 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 262 S C 2.066 176.673 174.600 0.010 0.000 1.026 262 S CA 0.723 58.924 58.200 0.002 0.000 0.972 262 S CB -0.008 63.172 63.200 -0.032 0.000 0.814 262 S HN 0.471 nan 8.310 nan 0.000 0.477 263 R N 0.190 120.694 120.500 0.006 0.000 2.081 263 R HA 0.041 4.380 4.340 -0.000 0.000 0.235 263 R C 2.603 178.910 176.300 0.011 0.000 1.131 263 R CA 1.899 58.003 56.100 0.008 0.000 0.960 263 R CB -0.421 29.882 30.300 0.005 0.000 0.856 263 R HN 0.478 nan 8.270 nan 0.000 0.436 264 M N -0.026 119.582 119.600 0.013 0.000 2.086 264 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 264 M C 2.563 178.873 176.300 0.017 0.000 1.067 264 M CA 1.696 57.005 55.300 0.014 0.000 1.116 264 M CB -0.349 32.261 32.600 0.016 0.000 1.348 264 M HN 0.252 nan 8.290 nan 0.000 0.407 265 A N 0.335 123.169 122.820 0.022 0.000 1.902 265 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 265 A C 2.136 179.731 177.584 0.020 0.000 1.181 265 A CA 1.986 54.038 52.037 0.025 0.000 0.623 265 A CB -0.652 18.369 19.000 0.035 0.000 0.818 265 A HN 0.446 nan 8.150 nan 0.000 0.443 266 K N -1.518 118.895 120.400 0.021 0.000 2.057 266 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 266 K C 2.023 178.629 176.600 0.009 0.000 1.049 266 K CA 1.790 58.087 56.287 0.017 0.000 0.931 266 K CB -0.215 32.296 32.500 0.019 0.000 0.714 266 K HN 0.369 nan 8.250 nan 0.000 0.440 267 M N 0.366 119.972 119.600 0.009 0.000 2.099 267 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 267 M C 1.852 178.155 176.300 0.006 0.000 1.067 267 M CA 1.517 56.821 55.300 0.006 0.000 1.124 267 M CB -0.152 32.452 32.600 0.007 0.000 1.353 267 M HN 0.143 nan 8.290 nan 0.000 0.410 268 M N 0.182 119.787 119.600 0.008 0.000 2.065 268 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 268 M C 1.779 178.081 176.300 0.004 0.000 1.069 268 M CA 1.815 57.120 55.300 0.008 0.000 1.110 268 M CB -1.771 30.837 32.600 0.012 0.000 1.328 268 M HN 0.223 nan 8.290 nan 0.000 0.405 269 D N 0.432 120.833 120.400 0.002 0.000 2.133 269 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 269 D C 1.949 178.245 176.300 -0.006 0.000 1.001 269 D CA 1.921 55.918 54.000 -0.004 0.000 0.844 269 D CB -0.273 40.522 40.800 -0.008 0.000 0.944 269 D HN 0.392 nan 8.370 nan 0.000 0.447 270 A N 0.159 122.977 122.820 -0.003 0.000 1.930 270 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 270 A C 2.274 179.856 177.584 -0.004 0.000 1.175 270 A CA 1.232 53.267 52.037 -0.004 0.000 0.627 270 A CB -0.443 18.556 19.000 -0.002 0.000 0.815 270 A HN 0.160 nan 8.150 nan 0.000 0.443 271 M N -0.355 119.244 119.600 -0.002 0.000 2.156 271 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 271 M C 2.104 178.402 176.300 -0.004 0.000 1.067 271 M CA 1.613 56.911 55.300 -0.002 0.000 1.131 271 M CB -0.452 32.148 32.600 0.000 0.000 1.368 271 M HN 0.665 nan 8.290 nan 0.000 0.416 272 I N -2.680 117.888 120.570 -0.004 0.000 2.928 272 I HA 0.238 4.408 4.170 -0.000 0.000 0.266 272 I C 1.050 177.161 176.117 -0.010 0.000 1.234 272 I CA 0.726 62.023 61.300 -0.006 0.000 1.483 272 I CB -0.657 37.341 38.000 -0.004 0.000 1.097 272 I HN 0.424 nan 8.210 nan 0.000 0.455 273 G N 2.323 111.116 108.800 -0.010 0.000 2.204 273 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 273 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 273 G C 0.141 175.030 174.900 -0.017 0.000 1.062 273 G CA 0.352 45.444 45.100 -0.013 0.000 0.798 273 G HN 0.640 nan 8.290 nan 0.000 0.496 274 K N 0.000 120.390 120.400 -0.016 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 274 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543