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 1huh_1_A DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFHVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.441 176.300 0.234 0.000 2.045 4 D CA 0.000 54.028 54.000 0.046 0.000 0.868 4 D CB 0.000 40.819 40.800 0.031 0.000 0.688 5 W N 3.035 124.364 121.300 0.047 0.000 3.707 5 W HA 0.668 5.327 4.660 -0.001 0.000 0.294 5 W C -0.924 175.590 176.519 -0.008 0.000 1.248 5 W CA -0.881 56.499 57.345 0.058 0.000 1.217 5 W CB 0.596 29.997 29.460 -0.099 0.000 1.306 5 W HN 0.568 nan 8.180 nan 0.000 0.532 6 G N 1.369 110.377 108.800 0.347 0.000 2.772 6 G HA2 0.493 4.452 3.960 -0.001 0.000 0.284 6 G HA3 0.493 4.452 3.960 -0.001 0.000 0.284 6 G C -1.890 173.035 174.900 0.042 0.000 1.217 6 G CA -0.434 44.685 45.100 0.033 0.000 0.831 6 G HN 0.467 nan 8.290 nan 0.000 0.523 7 Y N 0.418 120.855 120.300 0.227 0.000 2.563 7 Y HA 0.334 4.883 4.550 -0.001 0.000 0.250 7 Y C 0.476 176.500 175.900 0.206 0.000 1.126 7 Y CA -0.565 57.669 58.100 0.223 0.000 1.231 7 Y CB 0.897 39.469 38.460 0.186 0.000 1.288 7 Y HN 0.212 nan 8.280 nan 0.000 0.537 8 D N 0.016 120.546 120.400 0.218 0.000 2.478 8 D HA 0.028 4.667 4.640 -0.001 0.000 0.269 8 D C 0.584 176.943 176.300 0.097 0.000 1.232 8 D CA 0.043 54.142 54.000 0.165 0.000 1.059 8 D CB 0.793 41.661 40.800 0.114 0.000 1.104 8 D HN -0.008 nan 8.370 nan 0.000 0.566 9 D N -0.117 120.327 120.400 0.073 0.000 2.097 9 D HA -0.124 4.516 4.640 -0.001 0.000 0.195 9 D C 1.693 178.007 176.300 0.023 0.000 0.989 9 D CA 1.222 55.243 54.000 0.034 0.000 0.827 9 D CB 0.084 40.903 40.800 0.032 0.000 0.966 9 D HN 0.267 nan 8.370 nan 0.000 0.456 10 K N 0.049 120.472 120.400 0.038 0.000 2.155 10 K HA -0.092 4.227 4.320 -0.001 0.000 0.203 10 K C 0.676 177.311 176.600 0.058 0.000 1.052 10 K CA 1.235 57.546 56.287 0.040 0.000 0.948 10 K CB 0.188 32.712 32.500 0.040 0.000 0.728 10 K HN 0.149 nan 8.250 nan 0.000 0.448 11 N N -1.238 117.510 118.700 0.079 0.000 2.194 11 N HA 0.110 4.849 4.740 -0.001 0.000 0.231 11 N C 0.304 175.907 175.510 0.154 0.000 1.247 11 N CA -0.220 52.917 53.050 0.145 0.000 0.884 11 N CB 0.520 39.107 38.487 0.167 0.000 1.146 11 N HN 0.088 nan 8.380 nan 0.000 0.516 12 G N 1.099 109.894 108.800 -0.007 0.000 2.525 12 G HA2 0.210 4.170 3.960 -0.001 0.000 0.276 12 G HA3 0.210 4.170 3.960 -0.001 0.000 0.276 12 G C -1.416 172.963 174.900 -0.869 0.000 1.388 12 G CA -0.988 43.980 45.100 -0.220 0.000 1.050 12 G HN -0.023 nan 8.290 nan 0.000 0.520 13 P HA -0.043 nan 4.420 nan 0.000 0.219 13 P C 1.491 178.322 177.300 -0.782 0.000 1.146 13 P CA 0.942 62.977 63.100 -1.775 0.000 0.808 13 P CB 0.251 31.212 31.700 -1.232 0.000 0.779 14 E N -0.863 119.079 120.200 -0.431 0.000 2.435 14 E HA -0.054 4.295 4.350 -0.001 0.000 0.195 14 E C 1.624 178.158 176.600 -0.111 0.000 1.029 14 E CA 0.760 57.038 56.400 -0.203 0.000 0.865 14 E CB -0.066 29.551 29.700 -0.139 0.000 0.833 14 E HN 0.464 nan 8.360 nan 0.000 0.510 15 Q N -1.258 118.477 119.800 -0.108 0.000 2.378 15 Q HA 0.009 4.348 4.340 -0.001 0.000 0.229 15 Q C 1.706 177.798 176.000 0.153 0.000 0.882 15 Q CA -0.074 55.738 55.803 0.016 0.000 0.936 15 Q CB 0.053 28.813 28.738 0.037 0.000 1.092 15 Q HN 0.322 nan 8.270 nan 0.000 0.535 16 W N 2.216 123.549 121.300 0.055 0.000 2.331 16 W HA -0.160 4.499 4.660 -0.001 0.000 0.291 16 W C 2.431 179.028 176.519 0.131 0.000 1.214 16 W CA 1.611 59.024 57.345 0.114 0.000 1.228 16 W CB -1.149 28.324 29.460 0.022 0.000 1.135 16 W HN 0.238 nan 8.180 nan 0.000 0.537 17 S N 0.102 115.960 115.700 0.263 0.000 2.402 17 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 17 S C 1.759 176.402 174.600 0.071 0.000 1.021 17 S CA 1.248 59.539 58.200 0.151 0.000 0.974 17 S CB -0.456 62.801 63.200 0.095 0.000 0.800 17 S HN 0.235 nan 8.310 nan 0.000 0.484 18 K N 0.620 121.058 120.400 0.062 0.000 2.173 18 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 18 K C 1.746 178.311 176.600 -0.058 0.000 1.046 18 K CA 1.912 58.204 56.287 0.009 0.000 0.929 18 K CB -0.314 32.199 32.500 0.021 0.000 0.720 18 K HN 0.465 nan 8.250 nan 0.000 0.453 19 L N -2.065 119.083 121.223 -0.124 0.000 2.547 19 L HA 0.091 4.430 4.340 -0.001 0.000 0.218 19 L C 0.005 176.449 176.870 -0.710 0.000 1.048 19 L CA -0.060 54.523 54.840 -0.429 0.000 0.859 19 L CB 0.391 42.102 42.059 -0.581 0.000 1.128 19 L HN -0.005 nan 8.230 nan 0.000 0.483 20 Y N 0.119 120.397 120.300 -0.035 0.000 2.842 20 Y HA 0.318 4.868 4.550 -0.001 0.000 0.334 20 Y C -1.838 174.041 175.900 -0.036 0.000 1.019 20 Y CA -2.647 55.402 58.100 -0.085 0.000 1.258 20 Y CB 0.160 38.508 38.460 -0.186 0.000 1.106 20 Y HN -0.082 nan 8.280 nan 0.000 0.545 21 P HA -0.184 nan 4.420 nan 0.000 0.220 21 P C 1.716 179.045 177.300 0.049 0.000 1.148 21 P CA 0.990 64.109 63.100 0.031 0.000 0.803 21 P CB 0.464 32.166 31.700 0.003 0.000 0.782 22 I N 0.156 120.758 120.570 0.053 0.000 2.700 22 I HA -0.130 4.039 4.170 -0.001 0.000 0.261 22 I C 1.956 178.101 176.117 0.047 0.000 1.219 22 I CA 0.176 61.502 61.300 0.044 0.000 1.463 22 I CB -1.386 36.631 38.000 0.028 0.000 1.092 22 I HN -0.150 nan 8.210 nan 0.000 0.452 23 A N 0.227 123.092 122.820 0.075 0.000 2.032 23 A HA -0.237 4.082 4.320 -0.001 0.000 0.221 23 A C 1.773 179.405 177.584 0.079 0.000 1.165 23 A CA 2.162 54.262 52.037 0.105 0.000 0.645 23 A CB -1.020 18.085 19.000 0.177 0.000 0.807 23 A HN 0.654 nan 8.150 nan 0.000 0.453 24 N N -0.653 118.084 118.700 0.061 0.000 2.273 24 N HA 0.341 5.080 4.740 -0.001 0.000 0.231 24 N C 0.715 176.248 175.510 0.040 0.000 1.134 24 N CA 0.174 53.251 53.050 0.044 0.000 0.856 24 N CB 0.646 39.154 38.487 0.035 0.000 1.068 24 N HN 0.429 nan 8.380 nan 0.000 0.510 25 G N 0.270 109.098 108.800 0.046 0.000 2.611 25 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.273 25 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.273 25 G C 0.675 175.605 174.900 0.049 0.000 1.305 25 G CA -0.378 44.751 45.100 0.048 0.000 1.010 25 G HN 0.228 nan 8.290 nan 0.000 0.509 26 N N 0.001 118.734 118.700 0.054 0.000 2.280 26 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 26 N C 0.075 175.632 175.510 0.077 0.000 1.109 26 N CA 0.109 53.192 53.050 0.055 0.000 0.855 26 N CB 0.452 38.968 38.487 0.048 0.000 0.974 26 N HN 0.495 nan 8.380 nan 0.000 0.482 27 N N 1.055 119.813 118.700 0.097 0.000 2.642 27 N HA 0.109 4.848 4.740 -0.001 0.000 0.308 27 N C -0.594 175.016 175.510 0.166 0.000 1.914 27 N CA -0.172 52.965 53.050 0.145 0.000 0.893 27 N CB 1.069 39.646 38.487 0.151 0.000 1.322 27 N HN 0.008 nan 8.380 nan 0.000 0.490 28 Q N 0.668 120.547 119.800 0.131 0.000 2.221 28 Q HA 0.471 4.811 4.340 -0.001 0.000 0.242 28 Q C -0.126 175.961 176.000 0.145 0.000 0.940 28 Q CA -0.019 55.855 55.803 0.119 0.000 0.896 28 Q CB 1.981 30.764 28.738 0.075 0.000 1.226 28 Q HN 0.137 nan 8.270 nan 0.000 0.463 29 S N 1.431 117.206 115.700 0.125 0.000 2.599 29 S HA 0.641 5.110 4.470 -0.001 0.000 0.287 29 S C -2.494 172.047 174.600 -0.099 0.000 1.105 29 S CA -1.175 57.035 58.200 0.015 0.000 0.899 29 S CB 2.067 65.307 63.200 0.067 0.000 1.100 29 S HN 0.421 nan 8.310 nan 0.000 0.482 30 P HA 0.337 nan 4.420 nan 0.000 0.274 30 P C -0.707 176.342 177.300 -0.418 0.000 1.246 30 P CA -0.405 62.252 63.100 -0.739 0.000 0.795 30 P CB 0.460 31.632 31.700 -0.880 0.000 1.006 31 V N -2.556 117.086 119.914 -0.453 0.000 3.019 31 V HA 0.563 4.682 4.120 -0.001 0.000 0.317 31 V C -0.383 175.568 176.094 -0.239 0.000 1.094 31 V CA -1.097 61.007 62.300 -0.328 0.000 1.000 31 V CB 1.498 33.016 31.823 -0.508 0.000 1.060 31 V HN 0.433 nan 8.190 nan 0.000 0.443 32 D N 1.354 121.640 120.400 -0.189 0.000 2.304 32 D HA 0.411 5.051 4.640 -0.001 0.000 0.250 32 D C -0.403 175.783 176.300 -0.190 0.000 1.107 32 D CA -0.239 53.678 54.000 -0.137 0.000 0.885 32 D CB 0.955 41.692 40.800 -0.106 0.000 1.192 32 D HN 0.653 nan 8.370 nan 0.000 0.436 33 I N 3.679 124.128 120.570 -0.202 0.000 2.307 33 I HA 0.192 4.361 4.170 -0.001 0.000 0.289 33 I C 0.067 176.004 176.117 -0.299 0.000 1.021 33 I CA -0.769 60.335 61.300 -0.325 0.000 1.224 33 I CB 1.119 38.803 38.000 -0.527 0.000 1.376 33 I HN 0.227 nan 8.210 nan 0.000 0.470 34 K N 4.507 124.757 120.400 -0.249 0.000 2.250 34 K HA 0.155 4.475 4.320 -0.001 0.000 0.280 34 K C 1.335 177.820 176.600 -0.192 0.000 1.098 34 K CA -0.215 55.966 56.287 -0.176 0.000 0.916 34 K CB 0.924 33.352 32.500 -0.120 0.000 1.209 34 K HN 0.669 nan 8.250 nan 0.000 0.461 35 T N -1.719 112.731 114.554 -0.173 0.000 2.803 35 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 35 T C 1.753 176.435 174.700 -0.030 0.000 1.052 35 T CA 1.730 63.762 62.100 -0.113 0.000 1.136 35 T CB -0.180 68.694 68.868 0.010 0.000 0.864 35 T HN 0.446 nan 8.240 nan 0.000 0.467 36 S N 1.081 116.764 115.700 -0.030 0.000 2.593 36 S HA 0.130 4.600 4.470 -0.001 0.000 0.217 36 S C 1.321 175.907 174.600 -0.024 0.000 0.966 36 S CA -0.154 58.039 58.200 -0.010 0.000 0.914 36 S CB -0.241 62.955 63.200 -0.005 0.000 0.776 36 S HN 0.745 nan 8.310 nan 0.000 0.523 37 E N 1.722 121.892 120.200 -0.050 0.000 2.562 37 E HA 0.093 4.443 4.350 -0.001 0.000 0.214 37 E C 0.235 176.804 176.600 -0.051 0.000 0.979 37 E CA 0.079 56.451 56.400 -0.047 0.000 1.002 37 E CB 0.700 30.367 29.700 -0.055 0.000 1.048 37 E HN 0.660 nan 8.360 nan 0.000 0.488 38 T N 0.234 114.753 114.554 -0.060 0.000 2.868 38 T HA 0.191 4.540 4.350 -0.001 0.000 0.292 38 T C 0.051 174.743 174.700 -0.013 0.000 1.028 38 T CA -0.556 61.517 62.100 -0.046 0.000 1.059 38 T CB 1.720 70.554 68.868 -0.057 0.000 0.991 38 T HN -0.032 nan 8.240 nan 0.000 0.531 39 K N 1.571 121.970 120.400 -0.001 0.000 2.579 39 K HA 0.160 4.479 4.320 -0.001 0.000 0.250 39 K C -0.990 175.620 176.600 0.015 0.000 0.952 39 K CA -0.743 55.548 56.287 0.007 0.000 0.857 39 K CB 0.730 33.231 32.500 0.002 0.000 1.123 39 K HN 0.877 nan 8.250 nan 0.000 0.433 40 H N 2.979 121.982 119.070 -0.112 0.000 3.091 40 H HA 0.046 4.602 4.556 -0.001 0.000 0.289 40 H C -1.185 174.078 175.328 -0.108 0.000 0.995 40 H CA 0.655 56.611 56.048 -0.154 0.000 1.461 40 H CB 0.368 30.046 29.762 -0.140 0.000 1.510 40 H HN 0.550 nan 8.280 nan 0.000 0.546 41 D N 3.336 123.686 120.400 -0.083 0.000 2.381 41 D HA 0.055 4.695 4.640 -0.001 0.000 0.235 41 D C 0.797 176.928 176.300 -0.281 0.000 1.068 41 D CA -0.318 53.562 54.000 -0.200 0.000 0.832 41 D CB 1.098 41.852 40.800 -0.078 0.000 1.101 41 D HN 0.707 nan 8.370 nan 0.000 0.515 42 T N -0.282 114.045 114.554 -0.378 0.000 3.160 42 T HA -0.064 4.286 4.350 -0.001 0.000 0.257 42 T C 1.391 176.034 174.700 -0.095 0.000 1.147 42 T CA 0.714 62.667 62.100 -0.246 0.000 1.064 42 T CB -0.098 68.628 68.868 -0.236 0.000 0.949 42 T HN 0.221 nan 8.240 nan 0.000 0.526 43 S N 0.687 116.341 115.700 -0.077 0.000 2.501 43 S HA 0.311 4.781 4.470 -0.001 0.000 0.220 43 S C 0.817 175.412 174.600 -0.009 0.000 0.997 43 S CA -0.526 57.652 58.200 -0.036 0.000 0.919 43 S CB -0.520 62.662 63.200 -0.030 0.000 0.778 43 S HN 0.473 nan 8.310 nan 0.000 0.523 44 L N 2.224 123.444 121.223 -0.005 0.000 2.514 44 L HA 0.165 4.504 4.340 -0.001 0.000 0.280 44 L C 0.419 177.330 176.870 0.069 0.000 1.223 44 L CA 0.426 55.292 54.840 0.043 0.000 0.864 44 L CB 0.336 42.398 42.059 0.006 0.000 1.118 44 L HN 0.243 nan 8.230 nan 0.000 0.494 45 K N 3.455 123.918 120.400 0.104 0.000 2.185 45 K HA 0.471 4.790 4.320 -0.001 0.000 0.240 45 K C -2.392 174.310 176.600 0.170 0.000 0.983 45 K CA -1.867 54.475 56.287 0.093 0.000 0.873 45 K CB 1.147 33.678 32.500 0.052 0.000 1.118 45 K HN 0.286 nan 8.250 nan 0.000 0.441 46 P HA 0.003 nan 4.420 nan 0.000 0.265 46 P C -0.364 176.970 177.300 0.055 0.000 1.193 46 P CA -0.148 63.034 63.100 0.137 0.000 0.765 46 P CB 0.034 31.774 31.700 0.066 0.000 0.823 47 I N -0.204 120.358 120.570 -0.013 0.000 2.575 47 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 47 I C 0.052 176.111 176.117 -0.097 0.000 1.085 47 I CA -0.126 61.090 61.300 -0.138 0.000 1.403 47 I CB 0.891 38.708 38.000 -0.305 0.000 1.409 47 I HN 0.277 nan 8.210 nan 0.000 0.557 48 S N 6.785 122.422 115.700 -0.105 0.000 2.605 48 S HA 0.699 5.168 4.470 -0.001 0.000 0.308 48 S C -0.471 174.021 174.600 -0.181 0.000 1.113 48 S CA -0.562 57.568 58.200 -0.117 0.000 1.049 48 S CB 1.286 64.438 63.200 -0.081 0.000 1.001 48 S HN 1.052 nan 8.310 nan 0.000 0.480 49 V N 1.085 120.847 119.914 -0.253 0.000 2.630 49 V HA 0.924 5.043 4.120 -0.001 0.000 0.305 49 V C -0.050 175.758 176.094 -0.476 0.000 1.046 49 V CA -0.521 61.499 62.300 -0.467 0.000 0.934 49 V CB 1.492 32.925 31.823 -0.650 0.000 1.003 49 V HN 0.944 nan 8.190 nan 0.000 0.451 50 S N 3.350 118.707 115.700 -0.572 0.000 2.620 50 S HA 0.643 5.113 4.470 -0.001 0.000 0.244 50 S C -1.399 173.030 174.600 -0.285 0.000 1.192 50 S CA -0.444 57.551 58.200 -0.343 0.000 1.148 50 S CB 0.017 63.122 63.200 -0.158 0.000 1.106 50 S HN 0.700 nan 8.310 nan 0.000 0.474 51 Y N 2.220 122.511 120.300 -0.015 0.000 2.457 51 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 51 Y C 0.580 176.498 175.900 0.030 0.000 1.119 51 Y CA -1.662 56.439 58.100 0.002 0.000 1.143 51 Y CB 0.798 39.246 38.460 -0.020 0.000 1.230 51 Y HN 0.533 nan 8.280 nan 0.000 0.469 52 N N 3.643 122.490 118.700 0.246 0.000 2.446 52 N HA 0.288 5.027 4.740 -0.001 0.000 0.265 52 N C -2.213 173.430 175.510 0.223 0.000 0.975 52 N CA -2.558 50.597 53.050 0.175 0.000 0.928 52 N CB 1.950 40.520 38.487 0.139 0.000 1.160 52 N HN 0.244 nan 8.380 nan 0.000 0.495 53 P HA -0.051 nan 4.420 nan 0.000 0.226 53 P C 0.651 178.063 177.300 0.186 0.000 1.153 53 P CA 0.607 63.824 63.100 0.195 0.000 0.777 53 P CB 0.330 32.092 31.700 0.103 0.000 0.794 54 A N 0.395 123.303 122.820 0.146 0.000 2.167 54 A HA -0.054 4.265 4.320 -0.001 0.000 0.214 54 A C 2.135 179.796 177.584 0.128 0.000 1.151 54 A CA 1.715 53.819 52.037 0.111 0.000 0.735 54 A CB -1.525 17.527 19.000 0.086 0.000 0.802 54 A HN 0.353 nan 8.150 nan 0.000 0.467 55 T N -2.243 112.430 114.554 0.198 0.000 3.055 55 T HA 0.395 4.744 4.350 -0.001 0.000 0.265 55 T C 0.991 175.794 174.700 0.171 0.000 1.111 55 T CA 0.498 62.740 62.100 0.237 0.000 1.118 55 T CB -0.607 68.449 68.868 0.312 0.000 0.909 55 T HN 0.643 nan 8.240 nan 0.000 0.501 56 A N 1.111 123.993 122.820 0.103 0.000 2.561 56 A HA 0.401 4.721 4.320 -0.001 0.000 0.234 56 A C 1.117 178.595 177.584 -0.177 0.000 1.055 56 A CA 0.181 52.057 52.037 -0.268 0.000 0.756 56 A CB 0.217 19.240 19.000 0.038 0.000 0.986 56 A HN 0.562 nan 8.150 nan 0.000 0.505 57 K N 0.244 120.487 120.400 -0.261 0.000 2.572 57 K HA 0.176 4.495 4.320 -0.001 0.000 0.234 57 K C 0.223 176.802 176.600 -0.035 0.000 1.374 57 K CA 0.607 56.836 56.287 -0.097 0.000 0.771 57 K CB 0.265 32.715 32.500 -0.084 0.000 1.738 57 K HN 0.930 nan 8.250 nan 0.000 0.388 58 E N 0.332 120.490 120.200 -0.070 0.000 2.433 58 E HA 0.353 4.702 4.350 -0.001 0.000 0.273 58 E C -1.380 175.152 176.600 -0.115 0.000 0.950 58 E CA -0.885 55.500 56.400 -0.025 0.000 0.796 58 E CB 2.110 31.800 29.700 -0.016 0.000 1.330 58 E HN 0.219 nan 8.360 nan 0.000 0.455 59 I N 2.002 122.505 120.570 -0.112 0.000 2.418 59 I HA 0.505 4.674 4.170 -0.001 0.000 0.287 59 I C -1.380 174.688 176.117 -0.081 0.000 1.008 59 I CA -1.033 60.151 61.300 -0.193 0.000 1.104 59 I CB 1.155 38.950 38.000 -0.341 0.000 1.264 59 I HN 0.664 nan 8.210 nan 0.000 0.438 60 I N 7.576 128.126 120.570 -0.034 0.000 2.582 60 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 60 I C -1.108 174.983 176.117 -0.044 0.000 1.066 60 I CA -0.503 60.775 61.300 -0.037 0.000 1.053 60 I CB 1.756 39.733 38.000 -0.037 0.000 1.241 60 I HN 0.509 nan 8.210 nan 0.000 0.421 61 N N 6.023 124.691 118.700 -0.054 0.000 2.401 61 N HA 0.134 4.873 4.740 -0.001 0.000 0.255 61 N C 0.286 175.708 175.510 -0.147 0.000 1.110 61 N CA -0.047 52.963 53.050 -0.065 0.000 0.949 61 N CB 1.497 39.961 38.487 -0.038 0.000 1.110 61 N HN 0.580 nan 8.380 nan 0.000 0.490 62 V N 1.914 121.666 119.914 -0.268 0.000 3.271 62 V HA 0.437 4.556 4.120 -0.001 0.000 0.327 62 V C 1.259 177.173 176.094 -0.301 0.000 1.389 62 V CA 0.585 62.681 62.300 -0.339 0.000 1.156 62 V CB -0.359 31.110 31.823 -0.589 0.000 1.103 62 V HN 0.739 nan 8.190 nan 0.000 0.453 63 G N 2.468 111.148 108.800 -0.200 0.000 3.444 63 G HA2 -0.469 3.490 3.960 -0.001 0.000 0.222 63 G HA3 -0.469 3.490 3.960 -0.001 0.000 0.222 63 G C 0.886 175.720 174.900 -0.110 0.000 1.358 63 G CA 1.507 46.531 45.100 -0.126 0.000 0.880 63 G HN 1.180 nan 8.290 nan 0.000 0.555 64 H N 0.019 118.980 119.070 -0.183 0.000 2.544 64 H HA 0.680 5.235 4.556 -0.001 0.000 0.269 64 H C 1.286 176.521 175.328 -0.156 0.000 0.970 64 H CA 1.646 57.604 56.048 -0.150 0.000 1.219 64 H CB 0.136 29.768 29.762 -0.217 0.000 1.421 64 H HN 0.889 nan 8.280 nan 0.000 0.555 65 S N -0.944 114.442 115.700 -0.522 0.000 2.757 65 S HA 0.498 4.968 4.470 -0.001 0.000 0.285 65 S C -1.847 172.633 174.600 -0.201 0.000 1.196 65 S CA -0.570 57.410 58.200 -0.367 0.000 0.856 65 S CB 0.292 63.171 63.200 -0.535 0.000 1.212 65 S HN 0.372 nan 8.310 nan 0.000 0.516 66 F N 0.149 120.055 119.950 -0.073 0.000 2.593 66 F HA 0.817 5.343 4.527 -0.001 0.000 0.320 66 F C -0.818 175.028 175.800 0.076 0.000 1.060 66 F CA -0.730 57.207 58.000 -0.104 0.000 0.940 66 F CB 1.050 40.018 39.000 -0.053 0.000 1.268 66 F HN 0.663 nan 8.300 nan 0.000 0.475 67 H N 0.676 119.793 119.070 0.078 0.000 2.679 67 H HA 0.628 5.183 4.556 -0.001 0.000 0.360 67 H C -1.382 173.856 175.328 -0.151 0.000 1.105 67 H CA -1.391 54.622 56.048 -0.059 0.000 1.196 67 H CB 2.503 32.239 29.762 -0.043 0.000 1.636 67 H HN 0.591 nan 8.280 nan 0.000 0.531 68 V N 4.232 123.982 119.914 -0.275 0.000 2.304 68 V HA 0.101 4.221 4.120 -0.001 0.000 0.269 68 V C -0.036 175.855 176.094 -0.339 0.000 1.036 68 V CA -0.755 61.173 62.300 -0.621 0.000 0.840 68 V CB 0.292 31.230 31.823 -1.475 0.000 1.036 68 V HN 0.716 nan 8.190 nan 0.000 0.466 69 N N 3.677 122.248 118.700 -0.216 0.000 2.487 69 N HA 0.590 5.329 4.740 -0.001 0.000 0.292 69 N C -0.941 174.404 175.510 -0.275 0.000 1.108 69 N CA -0.224 52.801 53.050 -0.041 0.000 0.956 69 N CB 1.891 40.423 38.487 0.075 0.000 1.176 69 N HN 0.363 nan 8.380 nan 0.000 0.484 70 F N 0.206 120.198 119.950 0.070 0.000 2.508 70 F HA 0.258 4.785 4.527 -0.000 0.000 0.325 70 F C 0.811 176.691 175.800 0.135 0.000 1.090 70 F CA -0.862 57.197 58.000 0.099 0.000 0.945 70 F CB 1.208 40.246 39.000 0.063 0.000 1.156 70 F HN 0.215 nan 8.300 nan 0.000 0.463 71 E N 2.437 122.772 120.200 0.225 0.000 2.406 71 E HA 0.051 4.400 4.350 -0.001 0.000 0.258 71 E C -0.696 176.050 176.600 0.244 0.000 1.043 71 E CA 0.206 56.728 56.400 0.202 0.000 0.929 71 E CB 0.269 30.057 29.700 0.147 0.000 0.969 71 E HN 0.413 nan 8.360 nan 0.000 0.462 72 D N 3.246 123.796 120.400 0.250 0.000 2.749 72 D HA -0.015 4.625 4.640 -0.001 0.000 0.338 72 D C 0.089 176.529 176.300 0.233 0.000 1.236 72 D CA -0.442 53.711 54.000 0.256 0.000 0.845 72 D CB -0.315 40.735 40.800 0.417 0.000 1.080 72 D HN 0.475 nan 8.370 nan 0.000 0.497 73 N N -0.278 118.517 118.700 0.158 0.000 2.184 73 N HA 0.038 4.777 4.740 -0.001 0.000 0.206 73 N C -0.754 174.808 175.510 0.087 0.000 1.151 73 N CA -0.149 52.980 53.050 0.132 0.000 0.878 73 N CB 0.789 39.342 38.487 0.109 0.000 1.014 73 N HN -0.005 nan 8.380 nan 0.000 0.512 74 D N -0.053 120.387 120.400 0.067 0.000 2.592 74 D HA 0.289 4.928 4.640 -0.001 0.000 0.263 74 D C -0.592 175.706 176.300 -0.003 0.000 1.132 74 D CA -0.582 53.438 54.000 0.033 0.000 0.996 74 D CB 0.853 41.682 40.800 0.048 0.000 1.442 74 D HN -0.173 nan 8.370 nan 0.000 0.486 75 N N -0.059 118.632 118.700 -0.014 0.000 2.378 75 N HA 0.140 4.879 4.740 -0.001 0.000 0.243 75 N C 0.898 176.414 175.510 0.009 0.000 1.137 75 N CA 0.035 53.068 53.050 -0.028 0.000 0.862 75 N CB 0.228 38.684 38.487 -0.051 0.000 1.116 75 N HN 0.186 nan 8.380 nan 0.000 0.499 76 R N -0.589 119.935 120.500 0.040 0.000 2.096 76 R HA 0.107 4.446 4.340 -0.001 0.000 0.235 76 R C -0.142 176.218 176.300 0.100 0.000 1.127 76 R CA 0.853 56.993 56.100 0.067 0.000 0.968 76 R CB 0.181 30.533 30.300 0.087 0.000 0.861 76 R HN -0.040 nan 8.270 nan 0.000 0.440 77 S N 0.390 116.167 115.700 0.129 0.000 2.707 77 S HA 0.376 4.845 4.470 -0.001 0.000 0.312 77 S C -0.712 174.013 174.600 0.209 0.000 1.116 77 S CA -0.777 57.565 58.200 0.238 0.000 1.078 77 S CB 1.723 65.082 63.200 0.266 0.000 0.997 77 S HN 0.152 nan 8.310 nan 0.000 0.477 78 V N 1.792 121.798 119.914 0.153 0.000 3.160 78 V HA 0.889 5.009 4.120 -0.001 0.000 0.310 78 V C -1.455 174.648 176.094 0.015 0.000 1.181 78 V CA -1.129 61.227 62.300 0.094 0.000 1.047 78 V CB 1.947 33.768 31.823 -0.003 0.000 1.068 78 V HN 0.598 nan 8.190 nan 0.000 0.441 79 L N 2.055 123.268 121.223 -0.018 0.000 2.385 79 L HA 0.859 5.198 4.340 -0.001 0.000 0.273 79 L C -0.522 176.278 176.870 -0.117 0.000 0.990 79 L CA -0.082 54.656 54.840 -0.169 0.000 0.821 79 L CB 1.615 43.386 42.059 -0.481 0.000 1.279 79 L HN 0.976 nan 8.230 nan 0.000 0.412 80 K N 3.452 123.804 120.400 -0.080 0.000 2.509 80 K HA 0.908 5.227 4.320 -0.001 0.000 0.266 80 K C -0.395 176.216 176.600 0.018 0.000 0.987 80 K CA -0.685 55.608 56.287 0.011 0.000 0.868 80 K CB 1.989 34.489 32.500 -0.001 0.000 1.421 80 K HN 0.960 nan 8.250 nan 0.000 0.444 81 G N -0.115 108.726 108.800 0.067 0.000 2.512 81 G HA2 0.161 4.121 3.960 -0.001 0.000 0.210 81 G HA3 0.161 4.121 3.960 -0.001 0.000 0.210 81 G C 0.411 175.279 174.900 -0.054 0.000 1.295 81 G CA -0.004 45.105 45.100 0.014 0.000 0.934 81 G HN 1.299 nan 8.290 nan 0.000 0.554 82 G N -0.216 108.529 108.800 -0.093 0.000 2.634 82 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.309 82 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.309 82 G C -0.162 174.644 174.900 -0.157 0.000 1.265 82 G CA 2.002 47.017 45.100 -0.143 0.000 0.998 82 G HN 1.517 nan 8.290 nan 0.000 0.551 83 P HA 0.172 nan 4.420 nan 0.000 0.227 83 P C 0.435 177.560 177.300 -0.292 0.000 1.161 83 P CA 0.740 63.611 63.100 -0.381 0.000 0.788 83 P CB 0.029 31.396 31.700 -0.555 0.000 0.822 84 F N 1.249 121.182 119.950 -0.028 0.000 2.412 84 F HA 0.248 4.773 4.527 -0.003 0.000 0.348 84 F C 2.025 177.843 175.800 0.031 0.000 1.102 84 F CA -0.509 57.502 58.000 0.017 0.000 1.196 84 F CB 0.298 39.312 39.000 0.024 0.000 1.144 84 F HN -0.165 nan 8.300 nan 0.000 0.541 85 S N -0.581 115.268 115.700 0.249 0.000 2.503 85 S HA 0.057 4.527 4.470 -0.001 0.000 0.215 85 S C 0.071 174.743 174.600 0.121 0.000 1.003 85 S CA 0.249 58.533 58.200 0.139 0.000 0.910 85 S CB -0.778 62.477 63.200 0.093 0.000 0.790 85 S HN 0.736 nan 8.310 nan 0.000 0.514 86 D N 1.130 121.620 120.400 0.151 0.000 2.616 86 D HA 0.581 5.221 4.640 -0.001 0.000 0.260 86 D C -0.385 175.972 176.300 0.094 0.000 1.158 86 D CA -0.607 53.433 54.000 0.066 0.000 1.085 86 D CB 1.025 41.814 40.800 -0.019 0.000 1.222 86 D HN 0.178 nan 8.370 nan 0.000 0.626 87 S N -1.264 114.433 115.700 -0.005 0.000 2.501 87 S HA 0.565 5.035 4.470 -0.001 0.000 0.301 87 S C -1.421 173.140 174.600 -0.065 0.000 1.096 87 S CA -0.831 57.369 58.200 -0.000 0.000 1.063 87 S CB 0.483 63.657 63.200 -0.044 0.000 1.042 87 S HN 0.418 nan 8.310 nan 0.000 0.494 88 Y N 1.177 121.294 120.300 -0.304 0.000 2.409 88 Y HA 0.541 5.090 4.550 -0.002 0.000 0.339 88 Y C 0.594 176.383 175.900 -0.185 0.000 1.033 88 Y CA -1.094 56.819 58.100 -0.313 0.000 1.094 88 Y CB 1.479 39.695 38.460 -0.407 0.000 1.210 88 Y HN 0.796 nan 8.280 nan 0.000 0.456 89 R N 3.339 123.718 120.500 -0.201 0.000 2.254 89 R HA 0.446 4.785 4.340 -0.001 0.000 0.318 89 R C -1.034 175.210 176.300 -0.094 0.000 1.031 89 R CA -0.849 55.108 56.100 -0.239 0.000 0.905 89 R CB 0.508 30.409 30.300 -0.665 0.000 1.050 89 R HN 0.731 nan 8.270 nan 0.000 0.456 90 L N 6.245 127.450 121.223 -0.029 0.000 2.455 90 L HA 0.130 4.469 4.340 -0.001 0.000 0.272 90 L C -0.161 176.667 176.870 -0.070 0.000 1.174 90 L CA 0.681 55.318 54.840 -0.339 0.000 0.869 90 L CB 0.465 42.234 42.059 -0.483 0.000 1.130 90 L HN 0.860 nan 8.230 nan 0.000 0.474 91 F N 1.715 121.576 119.950 -0.149 0.000 2.834 91 F HA 0.473 4.999 4.527 -0.002 0.000 0.332 91 F C 0.156 176.052 175.800 0.160 0.000 1.056 91 F CA -0.215 57.862 58.000 0.129 0.000 1.178 91 F CB -0.075 39.105 39.000 0.300 0.000 1.037 91 F HN 0.545 nan 8.300 nan 0.000 0.580 92 Q N 0.727 120.240 119.800 -0.478 0.000 2.776 92 Q HA 0.406 4.745 4.340 -0.001 0.000 0.289 92 Q C -2.092 173.738 176.000 -0.285 0.000 0.912 92 Q CA -0.821 54.834 55.803 -0.247 0.000 0.789 92 Q CB 2.489 30.989 28.738 -0.397 0.000 1.498 92 Q HN 0.256 nan 8.270 nan 0.000 0.408 93 F N 0.191 120.029 119.950 -0.187 0.000 2.613 93 F HA 0.841 5.368 4.527 -0.001 0.000 0.314 93 F C -0.794 174.824 175.800 -0.304 0.000 1.075 93 F CA -0.597 57.193 58.000 -0.351 0.000 0.945 93 F CB 1.602 40.405 39.000 -0.328 0.000 1.310 93 F HN 0.678 nan 8.300 nan 0.000 0.467 94 H N -0.774 118.169 119.070 -0.213 0.000 2.932 94 H HA 0.608 5.164 4.556 -0.001 0.000 0.307 94 H C -2.375 172.619 175.328 -0.557 0.000 1.391 94 H CA -1.092 54.731 56.048 -0.376 0.000 1.130 94 H CB 1.707 31.313 29.762 -0.260 0.000 1.836 94 H HN 0.676 nan 8.280 nan 0.000 0.522 95 F N -0.164 119.680 119.950 -0.178 0.000 2.620 95 F HA 0.494 5.021 4.527 -0.000 0.000 0.320 95 F C 0.009 175.661 175.800 -0.248 0.000 1.069 95 F CA -0.685 57.250 58.000 -0.109 0.000 0.953 95 F CB 2.011 40.927 39.000 -0.140 0.000 1.322 95 F HN 0.419 nan 8.300 nan 0.000 0.479 96 H N 0.246 119.468 119.070 0.253 0.000 2.589 96 H HA 0.334 4.889 4.556 -0.001 0.000 0.351 96 H C -1.478 173.995 175.328 0.242 0.000 1.074 96 H CA -0.866 55.200 56.048 0.029 0.000 1.203 96 H CB 2.032 31.812 29.762 0.030 0.000 1.558 96 H HN 0.808 nan 8.280 nan 0.000 0.522 97 W N 1.951 123.387 121.300 0.227 0.000 3.038 97 W HA 0.729 5.388 4.660 -0.001 0.000 0.347 97 W C -0.846 175.800 176.519 0.210 0.000 1.219 97 W CA -1.297 56.191 57.345 0.238 0.000 1.142 97 W CB 0.600 30.236 29.460 0.294 0.000 1.484 97 W HN 0.692 nan 8.180 nan 0.000 0.586 98 G N -0.465 108.595 108.800 0.434 0.000 2.816 98 G HA2 0.428 4.387 3.960 -0.001 0.000 0.288 98 G HA3 0.428 4.387 3.960 -0.001 0.000 0.288 98 G C 0.078 175.215 174.900 0.395 0.000 1.334 98 G CA -0.457 44.832 45.100 0.315 0.000 0.978 98 G HN 0.962 nan 8.290 nan 0.000 0.493 99 S N -1.479 114.403 115.700 0.303 0.000 2.555 99 S HA 0.087 4.556 4.470 -0.001 0.000 0.230 99 S C 1.109 175.826 174.600 0.195 0.000 0.978 99 S CA 0.959 59.327 58.200 0.280 0.000 0.934 99 S CB -0.517 62.833 63.200 0.249 0.000 0.766 99 S HN 1.097 nan 8.310 nan 0.000 0.533 100 T N -0.793 113.870 114.554 0.182 0.000 2.885 100 T HA 0.477 4.826 4.350 -0.001 0.000 0.285 100 T C 0.306 175.081 174.700 0.125 0.000 1.019 100 T CA -0.975 61.207 62.100 0.136 0.000 1.010 100 T CB 1.273 70.222 68.868 0.135 0.000 1.022 100 T HN -0.079 nan 8.240 nan 0.000 0.466 101 N N 0.818 119.559 118.700 0.068 0.000 2.550 101 N HA 0.011 4.750 4.740 -0.001 0.000 0.186 101 N C 0.793 176.303 175.510 0.000 0.000 1.110 101 N CA 0.585 53.660 53.050 0.043 0.000 0.912 101 N CB 0.079 38.570 38.487 0.006 0.000 0.968 101 N HN 0.705 nan 8.380 nan 0.000 0.448 102 E N -1.129 119.028 120.200 -0.073 0.000 2.490 102 E HA 0.152 4.501 4.350 -0.001 0.000 0.209 102 E C -0.467 175.810 176.600 -0.537 0.000 0.971 102 E CA 0.237 56.458 56.400 -0.299 0.000 0.988 102 E CB 0.446 29.890 29.700 -0.427 0.000 1.029 102 E HN 0.370 nan 8.360 nan 0.000 0.496 103 H N -1.315 117.813 119.070 0.097 0.000 2.808 103 H HA 0.501 5.056 4.556 -0.001 0.000 0.268 103 H C 0.273 175.677 175.328 0.127 0.000 1.306 103 H CA -0.410 55.695 56.048 0.095 0.000 1.565 103 H CB 1.393 31.187 29.762 0.052 0.000 1.632 103 H HN 0.141 nan 8.280 nan 0.000 0.525 104 G N 1.036 109.994 108.800 0.263 0.000 3.873 104 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.232 104 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.232 104 G C 0.292 175.350 174.900 0.262 0.000 1.097 104 G CA 0.146 45.407 45.100 0.269 0.000 0.889 104 G HN 0.510 nan 8.290 nan 0.000 0.532 105 S N -0.058 115.801 115.700 0.266 0.000 2.593 105 S HA 0.336 4.806 4.470 -0.001 0.000 0.269 105 S C 0.836 175.535 174.600 0.165 0.000 1.334 105 S CA 0.151 58.498 58.200 0.246 0.000 1.015 105 S CB 1.840 65.216 63.200 0.293 0.000 0.912 105 S HN 0.269 nan 8.310 nan 0.000 0.541 106 E N 0.929 121.201 120.200 0.121 0.000 2.045 106 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 106 E C -0.031 176.522 176.600 -0.079 0.000 0.968 106 E CA 0.485 56.885 56.400 -0.000 0.000 0.813 106 E CB -0.311 29.339 29.700 -0.083 0.000 0.780 106 E HN 0.791 nan 8.360 nan 0.000 0.455 107 H N 0.840 119.899 119.070 -0.019 0.000 2.790 107 H HA 0.098 4.653 4.556 -0.001 0.000 0.358 107 H C 0.120 175.458 175.328 0.016 0.000 1.103 107 H CA 0.649 56.666 56.048 -0.051 0.000 1.426 107 H CB 0.763 30.486 29.762 -0.065 0.000 1.424 107 H HN 0.044 nan 8.280 nan 0.000 0.599 108 T N -0.580 114.034 114.554 0.100 0.000 2.893 108 T HA 0.599 4.949 4.350 -0.001 0.000 0.291 108 T C -0.909 173.824 174.700 0.055 0.000 1.028 108 T CA -0.987 61.182 62.100 0.115 0.000 0.995 108 T CB 1.124 70.035 68.868 0.071 0.000 1.051 108 T HN 0.277 nan 8.240 nan 0.000 0.470 109 V N 3.169 123.162 119.914 0.132 0.000 2.378 109 V HA 0.375 4.494 4.120 -0.001 0.000 0.288 109 V C -0.271 175.848 176.094 0.041 0.000 1.016 109 V CA -0.523 61.794 62.300 0.030 0.000 0.840 109 V CB 0.965 32.839 31.823 0.084 0.000 0.994 109 V HN 1.141 nan 8.190 nan 0.000 0.431 110 D N 4.502 124.874 120.400 -0.047 0.000 2.708 110 D HA -0.199 4.441 4.640 -0.001 0.000 0.236 110 D C 1.316 177.612 176.300 -0.006 0.000 1.146 110 D CA 1.696 55.677 54.000 -0.032 0.000 0.662 110 D CB -0.986 39.807 40.800 -0.011 0.000 1.059 110 D HN 1.394 nan 8.370 nan 0.000 0.428 111 G N -2.238 106.558 108.800 -0.007 0.000 2.179 111 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 111 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 111 G C 0.364 175.282 174.900 0.029 0.000 0.977 111 G CA 0.272 45.371 45.100 -0.001 0.000 0.641 111 G HN 0.605 nan 8.290 nan 0.000 0.533 112 V N 0.890 120.844 119.914 0.067 0.000 2.394 112 V HA 0.537 4.657 4.120 -0.001 0.000 0.282 112 V C 0.519 176.731 176.094 0.196 0.000 1.031 112 V CA -0.638 61.713 62.300 0.084 0.000 0.881 112 V CB 1.621 33.453 31.823 0.015 0.000 0.982 112 V HN 0.353 nan 8.190 nan 0.000 0.451 113 K N 4.097 124.608 120.400 0.185 0.000 2.276 113 K HA 0.425 4.745 4.320 -0.001 0.000 0.285 113 K C -0.969 175.788 176.600 0.263 0.000 1.062 113 K CA -0.232 56.227 56.287 0.287 0.000 0.918 113 K CB 0.463 33.141 32.500 0.297 0.000 1.055 113 K HN 0.521 nan 8.250 nan 0.000 0.477 114 Y N 0.754 121.142 120.300 0.146 0.000 2.436 114 Y HA 0.131 4.681 4.550 -0.001 0.000 0.336 114 Y C 1.674 177.642 175.900 0.112 0.000 1.318 114 Y CA -0.422 57.747 58.100 0.115 0.000 1.493 114 Y CB 1.138 39.679 38.460 0.134 0.000 1.547 114 Y HN 0.667 nan 8.280 nan 0.000 0.549 115 S N -0.288 115.572 115.700 0.267 0.000 2.436 115 S HA 0.382 4.851 4.470 -0.001 0.000 0.228 115 S C 0.299 175.072 174.600 0.288 0.000 1.014 115 S CA 0.670 58.987 58.200 0.196 0.000 0.950 115 S CB -0.051 63.228 63.200 0.133 0.000 0.784 115 S HN 0.655 nan 8.310 nan 0.000 0.504 116 A N 0.508 123.528 122.820 0.333 0.000 2.566 116 A HA 0.727 5.046 4.320 -0.001 0.000 0.290 116 A C -1.594 176.204 177.584 0.357 0.000 1.071 116 A CA -0.689 51.586 52.037 0.397 0.000 0.658 116 A CB 1.195 20.472 19.000 0.461 0.000 1.285 116 A HN 0.106 nan 8.150 nan 0.000 0.427 117 E N 0.147 120.571 120.200 0.373 0.000 2.278 117 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 117 E C -1.838 174.863 176.600 0.169 0.000 0.890 117 E CA -0.615 55.923 56.400 0.229 0.000 0.770 117 E CB 1.769 31.559 29.700 0.150 0.000 1.212 117 E HN 0.823 nan 8.360 nan 0.000 0.415 118 L N 4.018 125.300 121.223 0.098 0.000 2.325 118 L HA 0.496 4.835 4.340 -0.001 0.000 0.279 118 L C -1.469 175.322 176.870 -0.132 0.000 1.054 118 L CA -0.015 54.716 54.840 -0.181 0.000 0.804 118 L CB 1.086 43.044 42.059 -0.167 0.000 1.200 118 L HN 0.620 nan 8.230 nan 0.000 0.436 119 H N 3.326 122.249 119.070 -0.245 0.000 2.609 119 H HA 0.614 5.169 4.556 -0.001 0.000 0.344 119 H C -1.210 173.890 175.328 -0.380 0.000 1.040 119 H CA -1.146 54.770 56.048 -0.220 0.000 1.216 119 H CB 1.908 31.560 29.762 -0.182 0.000 1.529 119 H HN 0.462 nan 8.280 nan 0.000 0.519 120 V N 2.555 122.402 119.914 -0.112 0.000 2.350 120 V HA 0.561 4.680 4.120 -0.001 0.000 0.285 120 V C -0.004 175.942 176.094 -0.247 0.000 1.014 120 V CA -0.734 61.435 62.300 -0.218 0.000 0.831 120 V CB 0.992 32.726 31.823 -0.149 0.000 1.000 120 V HN 0.872 nan 8.190 nan 0.000 0.433 121 A N 4.170 126.673 122.820 -0.528 0.000 2.317 121 A HA 0.921 5.240 4.320 -0.001 0.000 0.327 121 A C -0.702 176.414 177.584 -0.780 0.000 1.178 121 A CA -0.329 51.384 52.037 -0.539 0.000 0.817 121 A CB 0.607 19.189 19.000 -0.697 0.000 1.189 121 A HN 0.964 nan 8.150 nan 0.000 0.489 122 H N 0.300 119.347 119.070 -0.038 0.000 2.946 122 H HA 0.735 5.291 4.556 -0.000 0.000 0.365 122 H C -0.782 174.875 175.328 0.547 0.000 1.197 122 H CA -0.697 55.492 56.048 0.234 0.000 1.131 122 H CB 1.110 30.925 29.762 0.089 0.000 1.849 122 H HN 0.902 nan 8.280 nan 0.000 0.555 123 W N 0.216 121.785 121.300 0.448 0.000 2.950 123 W HA 0.442 5.102 4.660 0.000 0.000 0.340 123 W C -1.041 175.368 176.519 -0.184 0.000 1.139 123 W CA -0.824 56.617 57.345 0.159 0.000 1.188 123 W CB 1.325 30.791 29.460 0.010 0.000 1.426 123 W HN 0.449 nan 8.180 nan 0.000 0.531 124 N N 2.028 120.631 118.700 -0.162 0.000 2.421 124 N HA 0.004 4.743 4.740 -0.001 0.000 0.260 124 N C 1.193 176.638 175.510 -0.108 0.000 1.173 124 N CA 0.583 53.280 53.050 -0.589 0.000 0.960 124 N CB 0.897 39.156 38.487 -0.381 0.000 1.273 124 N HN 0.479 nan 8.380 nan 0.000 0.497 125 S N 2.325 117.746 115.700 -0.465 0.000 2.461 125 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 125 S C 1.850 176.348 174.600 -0.170 0.000 1.005 125 S CA 0.525 58.492 58.200 -0.387 0.000 0.942 125 S CB -0.063 62.735 63.200 -0.669 0.000 0.776 125 S HN 0.460 nan 8.310 nan 0.000 0.514 126 A N 1.614 124.294 122.820 -0.234 0.000 1.972 126 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 126 A C 2.231 179.689 177.584 -0.209 0.000 1.169 126 A CA 1.545 53.468 52.037 -0.191 0.000 0.635 126 A CB -0.323 18.555 19.000 -0.203 0.000 0.810 126 A HN 0.554 nan 8.150 nan 0.000 0.446 127 K N -3.054 117.162 120.400 -0.307 0.000 2.424 127 K HA 0.246 4.565 4.320 -0.001 0.000 0.198 127 K C -0.610 175.521 176.600 -0.781 0.000 1.190 127 K CA -0.027 55.905 56.287 -0.593 0.000 0.935 127 K CB 0.456 32.467 32.500 -0.815 0.000 1.087 127 K HN 0.466 nan 8.250 nan 0.000 0.524 128 Y N -0.536 119.791 120.300 0.045 0.000 2.602 128 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 128 Y C 1.510 177.481 175.900 0.118 0.000 1.114 128 Y CA -0.818 57.309 58.100 0.046 0.000 1.182 128 Y CB 1.516 39.977 38.460 0.001 0.000 1.305 128 Y HN -0.105 nan 8.280 nan 0.000 0.502 129 S N -1.117 114.685 115.700 0.169 0.000 2.441 129 S HA 0.186 4.655 4.470 -0.001 0.000 0.224 129 S C 0.333 174.958 174.600 0.042 0.000 1.043 129 S CA 0.517 58.780 58.200 0.105 0.000 0.948 129 S CB -0.256 62.964 63.200 0.035 0.000 0.810 129 S HN 0.592 nan 8.310 nan 0.000 0.504 130 S N 0.176 115.722 115.700 -0.256 0.000 2.671 130 S HA 0.594 5.064 4.470 -0.001 0.000 0.277 130 S C 0.218 173.988 174.600 -1.382 0.000 1.165 130 S CA -0.572 57.165 58.200 -0.771 0.000 0.822 130 S CB 1.113 64.065 63.200 -0.414 0.000 1.150 130 S HN 0.216 nan 8.310 nan 0.000 0.479 131 L N 1.057 121.229 121.223 -1.752 0.000 2.191 131 L HA 0.186 4.526 4.340 -0.001 0.000 0.212 131 L C 2.364 178.740 176.870 -0.823 0.000 1.103 131 L CA 2.283 56.172 54.840 -1.586 0.000 0.769 131 L CB -1.083 40.043 42.059 -1.556 0.000 0.908 131 L HN 0.909 nan 8.230 nan 0.000 0.438 132 A N -0.406 122.043 122.820 -0.618 0.000 1.858 132 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 132 A C 2.314 179.672 177.584 -0.376 0.000 1.190 132 A CA 1.742 53.540 52.037 -0.397 0.000 0.617 132 A CB -0.786 18.041 19.000 -0.287 0.000 0.827 132 A HN 0.614 nan 8.150 nan 0.000 0.443 133 E N -0.231 119.754 120.200 -0.357 0.000 2.023 133 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 133 E C 2.224 178.537 176.600 -0.477 0.000 1.003 133 E CA 1.232 57.451 56.400 -0.302 0.000 0.809 133 E CB -0.315 29.300 29.700 -0.143 0.000 0.755 133 E HN 0.494 nan 8.360 nan 0.000 0.449 134 A N 1.380 123.862 122.820 -0.564 0.000 1.892 134 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 134 A C 2.480 179.717 177.584 -0.579 0.000 1.188 134 A CA 2.296 53.883 52.037 -0.749 0.000 0.631 134 A CB -1.159 17.642 19.000 -0.332 0.000 0.822 134 A HN 0.473 nan 8.150 nan 0.000 0.447 135 A N -0.164 122.374 122.820 -0.471 0.000 2.067 135 A HA -0.212 4.108 4.320 -0.001 0.000 0.224 135 A C 2.335 179.586 177.584 -0.555 0.000 1.172 135 A CA 2.794 54.594 52.037 -0.395 0.000 0.662 135 A CB -0.773 18.001 19.000 -0.376 0.000 0.814 135 A HN 1.260 nan 8.150 nan 0.000 0.468 136 S N -1.837 113.465 115.700 -0.663 0.000 2.505 136 S HA 0.167 4.636 4.470 -0.001 0.000 0.216 136 S C 0.540 174.916 174.600 -0.374 0.000 1.018 136 S CA -0.418 57.341 58.200 -0.735 0.000 0.911 136 S CB 0.183 62.966 63.200 -0.695 0.000 0.818 136 S HN 0.390 nan 8.310 nan 0.000 0.497 137 K N 1.857 122.030 120.400 -0.377 0.000 2.218 137 K HA 0.544 4.863 4.320 -0.001 0.000 0.276 137 K C 1.382 177.916 176.600 -0.111 0.000 1.022 137 K CA 0.369 56.505 56.287 -0.251 0.000 0.946 137 K CB 0.783 33.032 32.500 -0.418 0.000 1.000 137 K HN 0.142 nan 8.250 nan 0.000 0.468 138 A N 2.600 125.413 122.820 -0.012 0.000 1.969 138 A HA -0.248 4.071 4.320 -0.001 0.000 0.223 138 A C 1.126 178.766 177.584 0.093 0.000 1.218 138 A CA 2.521 54.589 52.037 0.052 0.000 0.667 138 A CB -0.505 18.540 19.000 0.075 0.000 0.826 138 A HN 0.871 nan 8.150 nan 0.000 0.472 139 D N -2.257 118.221 120.400 0.130 0.000 2.538 139 D HA 0.281 4.920 4.640 -0.001 0.000 0.231 139 D C 1.165 177.618 176.300 0.255 0.000 1.229 139 D CA 0.612 54.748 54.000 0.227 0.000 0.828 139 D CB -0.684 40.273 40.800 0.262 0.000 1.035 139 D HN 0.239 nan 8.370 nan 0.000 0.495 140 G N 0.491 109.346 108.800 0.091 0.000 2.396 140 G HA2 0.132 4.091 3.960 -0.001 0.000 0.214 140 G HA3 0.132 4.091 3.960 -0.001 0.000 0.214 140 G C 0.760 175.775 174.900 0.193 0.000 1.166 140 G CA 0.354 45.447 45.100 -0.013 0.000 0.793 140 G HN 0.279 nan 8.290 nan 0.000 0.533 141 L N -0.488 120.858 121.223 0.205 0.000 2.303 141 L HA 0.810 5.149 4.340 -0.001 0.000 0.266 141 L C -0.401 176.557 176.870 0.147 0.000 1.011 141 L CA -1.144 53.847 54.840 0.251 0.000 0.818 141 L CB 2.329 44.466 42.059 0.129 0.000 1.326 141 L HN 0.091 nan 8.230 nan 0.000 0.435 142 A N 1.017 123.840 122.820 0.005 0.000 2.465 142 A HA 0.755 5.075 4.320 -0.001 0.000 0.292 142 A C -1.425 176.053 177.584 -0.176 0.000 1.041 142 A CA -0.428 51.452 52.037 -0.262 0.000 0.718 142 A CB 1.715 20.272 19.000 -0.738 0.000 1.266 142 A HN 0.331 nan 8.150 nan 0.000 0.403 143 V N 3.313 123.019 119.914 -0.347 0.000 2.588 143 V HA 0.476 4.595 4.120 -0.001 0.000 0.304 143 V C -0.284 175.713 176.094 -0.161 0.000 1.042 143 V CA -0.368 61.718 62.300 -0.356 0.000 0.877 143 V CB 1.742 33.014 31.823 -0.917 0.000 0.996 143 V HN 0.792 nan 8.190 nan 0.000 0.425 144 I N 3.187 123.751 120.570 -0.010 0.000 2.396 144 I HA 0.617 4.786 4.170 -0.001 0.000 0.292 144 I C 0.865 177.110 176.117 0.214 0.000 0.999 144 I CA 0.021 61.364 61.300 0.070 0.000 1.310 144 I CB 1.512 39.535 38.000 0.038 0.000 1.404 144 I HN 0.760 nan 8.210 nan 0.000 0.496 145 G N 5.437 114.420 108.800 0.305 0.000 2.417 145 G HA2 0.589 4.549 3.960 -0.001 0.000 0.320 145 G HA3 0.589 4.549 3.960 -0.001 0.000 0.320 145 G C -1.052 173.974 174.900 0.211 0.000 1.204 145 G CA -0.298 45.048 45.100 0.410 0.000 0.923 145 G HN 0.348 nan 8.290 nan 0.000 0.466 146 V N 4.097 124.111 119.914 0.167 0.000 2.409 146 V HA 0.314 4.434 4.120 -0.001 0.000 0.291 146 V C 0.347 176.503 176.094 0.103 0.000 1.020 146 V CA -0.772 61.591 62.300 0.104 0.000 0.848 146 V CB 1.515 33.388 31.823 0.083 0.000 0.990 146 V HN 0.629 nan 8.190 nan 0.000 0.430 147 L N 6.032 127.270 121.223 0.025 0.000 2.462 147 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 147 L C 0.065 176.987 176.870 0.087 0.000 1.166 147 L CA 0.585 55.388 54.840 -0.063 0.000 0.880 147 L CB 0.282 42.023 42.059 -0.529 0.000 1.142 147 L HN 0.556 nan 8.230 nan 0.000 0.473 148 M N 4.600 124.324 119.600 0.207 0.000 2.336 148 M HA 0.416 4.895 4.480 -0.001 0.000 0.342 148 M C -0.402 176.086 176.300 0.314 0.000 1.128 148 M CA -0.352 55.101 55.300 0.254 0.000 1.016 148 M CB 2.006 34.778 32.600 0.286 0.000 1.665 148 M HN 0.390 nan 8.290 nan 0.000 0.445 149 K N 2.213 122.768 120.400 0.259 0.000 2.413 149 K HA 0.459 4.778 4.320 -0.001 0.000 0.257 149 K C -1.298 175.372 176.600 0.117 0.000 0.946 149 K CA -0.594 55.825 56.287 0.221 0.000 0.823 149 K CB 2.219 34.859 32.500 0.233 0.000 1.109 149 K HN 0.605 nan 8.250 nan 0.000 0.427 150 V N 4.285 124.241 119.914 0.070 0.000 2.529 150 V HA 0.420 4.540 4.120 -0.001 0.000 0.292 150 V C 0.412 176.516 176.094 0.017 0.000 1.028 150 V CA 1.551 63.869 62.300 0.030 0.000 1.074 150 V CB 0.510 32.337 31.823 0.005 0.000 0.958 150 V HN 1.057 nan 8.190 nan 0.000 0.481 151 G N 5.770 114.578 108.800 0.013 0.000 3.074 151 G HA2 0.204 4.163 3.960 -0.001 0.000 0.127 151 G HA3 0.204 4.163 3.960 -0.001 0.000 0.127 151 G C -0.518 174.384 174.900 0.002 0.000 1.216 151 G CA -0.488 44.617 45.100 0.009 0.000 1.390 151 G HN 0.517 nan 8.290 nan 0.000 0.676 152 E N 1.428 121.633 120.200 0.009 0.000 2.338 152 E HA 0.520 4.870 4.350 -0.001 0.000 0.272 152 E C 0.675 177.278 176.600 0.005 0.000 1.029 152 E CA 0.014 56.417 56.400 0.006 0.000 0.872 152 E CB 1.429 31.137 29.700 0.013 0.000 1.015 152 E HN 0.713 nan 8.360 nan 0.000 0.417 153 A N 3.995 126.811 122.820 -0.006 0.000 2.603 153 A HA -0.118 4.201 4.320 -0.001 0.000 0.235 153 A C 0.504 178.093 177.584 0.008 0.000 1.035 153 A CA 0.200 52.229 52.037 -0.012 0.000 0.755 153 A CB -0.158 18.831 19.000 -0.018 0.000 0.954 153 A HN 0.494 nan 8.150 nan 0.000 0.511 154 N N 3.039 121.748 118.700 0.014 0.000 2.476 154 N HA 0.363 5.103 4.740 -0.001 0.000 0.257 154 N C -1.910 173.633 175.510 0.054 0.000 0.970 154 N CA -2.329 50.748 53.050 0.046 0.000 0.938 154 N CB 1.745 40.273 38.487 0.070 0.000 1.144 154 N HN 0.274 nan 8.380 nan 0.000 0.500 155 P HA 0.005 nan 4.420 nan 0.000 0.230 155 P C 0.244 177.604 177.300 0.099 0.000 1.168 155 P CA 0.708 63.846 63.100 0.062 0.000 0.793 155 P CB 0.400 32.127 31.700 0.046 0.000 0.851 156 K N 0.062 120.533 120.400 0.120 0.000 2.519 156 K HA 0.014 4.334 4.320 -0.001 0.000 0.196 156 K C 1.645 178.401 176.600 0.259 0.000 1.041 156 K CA 0.691 57.084 56.287 0.177 0.000 0.954 156 K CB -0.480 32.111 32.500 0.152 0.000 0.774 156 K HN 0.261 nan 8.250 nan 0.000 0.480 157 L N 0.331 121.678 121.223 0.207 0.000 2.585 157 L HA 0.019 4.359 4.340 -0.001 0.000 0.226 157 L C 2.337 179.311 176.870 0.173 0.000 1.113 157 L CA -0.019 54.958 54.840 0.229 0.000 0.876 157 L CB -0.008 42.143 42.059 0.154 0.000 1.072 157 L HN 0.038 nan 8.230 nan 0.000 0.468 158 Q N 1.345 121.229 119.800 0.140 0.000 2.030 158 Q HA -0.223 4.116 4.340 -0.001 0.000 0.204 158 Q C 2.018 178.092 176.000 0.123 0.000 0.986 158 Q CA 1.812 57.672 55.803 0.096 0.000 0.843 158 Q CB -0.035 28.748 28.738 0.075 0.000 0.904 158 Q HN 0.259 nan 8.270 nan 0.000 0.420 159 K N -0.843 119.668 120.400 0.185 0.000 2.281 159 K HA -0.090 4.230 4.320 -0.001 0.000 0.203 159 K C 1.837 178.559 176.600 0.204 0.000 1.046 159 K CA 1.158 57.541 56.287 0.160 0.000 0.938 159 K CB 0.043 32.652 32.500 0.181 0.000 0.737 159 K HN 0.116 nan 8.250 nan 0.000 0.458 160 V N 1.118 121.163 119.914 0.219 0.000 2.535 160 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 160 V C 2.001 178.138 176.094 0.072 0.000 1.045 160 V CA 1.188 63.616 62.300 0.213 0.000 1.058 160 V CB -0.209 31.810 31.823 0.327 0.000 0.689 160 V HN 0.227 nan 8.190 nan 0.000 0.461 161 L N -0.367 120.886 121.223 0.049 0.000 2.179 161 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 161 L C 2.190 179.029 176.870 -0.052 0.000 1.096 161 L CA 1.069 55.885 54.840 -0.040 0.000 0.779 161 L CB -0.589 41.432 42.059 -0.064 0.000 0.922 161 L HN 0.284 nan 8.230 nan 0.000 0.443 162 D N 0.527 120.924 120.400 -0.005 0.000 2.178 162 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 162 D C 2.227 178.519 176.300 -0.013 0.000 0.974 162 D CA 1.375 55.369 54.000 -0.009 0.000 0.841 162 D CB 0.057 40.865 40.800 0.012 0.000 0.953 162 D HN 0.295 nan 8.370 nan 0.000 0.478 163 A N 0.565 123.394 122.820 0.014 0.000 2.014 163 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 163 A C 2.256 179.783 177.584 -0.095 0.000 1.163 163 A CA 0.486 52.537 52.037 0.023 0.000 0.652 163 A CB -0.525 18.592 19.000 0.195 0.000 0.808 163 A HN 0.200 nan 8.150 nan 0.000 0.449 164 L N -0.820 120.297 121.223 -0.175 0.000 2.201 164 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 164 L C 2.665 179.442 176.870 -0.154 0.000 1.105 164 L CA 0.777 55.462 54.840 -0.258 0.000 0.775 164 L CB -0.619 41.243 42.059 -0.328 0.000 0.913 164 L HN 0.436 nan 8.230 nan 0.000 0.440 165 Q N 0.310 120.048 119.800 -0.102 0.000 2.135 165 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 165 Q C 2.237 178.202 176.000 -0.060 0.000 0.981 165 Q CA 1.849 57.610 55.803 -0.071 0.000 0.856 165 Q CB -0.088 28.620 28.738 -0.051 0.000 0.902 165 Q HN 0.550 nan 8.270 nan 0.000 0.425 166 A N 0.617 123.403 122.820 -0.057 0.000 2.218 166 A HA 0.062 4.382 4.320 -0.001 0.000 0.209 166 A C 1.482 179.035 177.584 -0.053 0.000 1.168 166 A CA 0.135 52.145 52.037 -0.044 0.000 0.804 166 A CB -0.130 18.853 19.000 -0.027 0.000 0.834 166 A HN 0.422 nan 8.150 nan 0.000 0.482 167 I N -4.354 116.169 120.570 -0.079 0.000 3.061 167 I HA 0.467 4.637 4.170 -0.001 0.000 0.341 167 I C 0.848 176.920 176.117 -0.075 0.000 1.457 167 I CA -0.477 60.775 61.300 -0.080 0.000 0.921 167 I CB 0.624 38.565 38.000 -0.099 0.000 1.845 167 I HN -0.100 nan 8.210 nan 0.000 0.535 168 K N 2.061 122.426 120.400 -0.058 0.000 2.026 168 K HA -0.027 4.292 4.320 -0.001 0.000 0.208 168 K C 0.967 177.550 176.600 -0.028 0.000 1.048 168 K CA 2.300 58.560 56.287 -0.045 0.000 0.929 168 K CB -0.205 32.273 32.500 -0.037 0.000 0.713 168 K HN 0.748 nan 8.250 nan 0.000 0.439 169 T N -2.313 112.225 114.554 -0.027 0.000 2.949 169 T HA 0.343 4.692 4.350 -0.001 0.000 0.287 169 T C -0.527 174.155 174.700 -0.030 0.000 1.034 169 T CA -1.080 61.007 62.100 -0.022 0.000 1.018 169 T CB 1.347 70.204 68.868 -0.019 0.000 1.135 169 T HN 0.081 nan 8.240 nan 0.000 0.532 170 K N -0.029 120.352 120.400 -0.033 0.000 2.451 170 K HA 0.363 4.682 4.320 -0.001 0.000 0.280 170 K C 1.381 177.954 176.600 -0.044 0.000 1.020 170 K CA 1.243 57.502 56.287 -0.047 0.000 1.008 170 K CB -0.506 31.962 32.500 -0.053 0.000 0.917 170 K HN 1.103 nan 8.250 nan 0.000 0.478 171 G N 3.069 111.838 108.800 -0.052 0.000 2.195 171 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.246 171 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.246 171 G C -0.342 174.537 174.900 -0.036 0.000 0.984 171 G CA -0.156 44.919 45.100 -0.043 0.000 0.633 171 G HN 0.552 nan 8.290 nan 0.000 0.525 172 K N 1.165 121.543 120.400 -0.037 0.000 2.368 172 K HA 0.420 4.739 4.320 -0.001 0.000 0.282 172 K C 0.728 177.307 176.600 -0.036 0.000 1.035 172 K CA 0.170 56.437 56.287 -0.033 0.000 0.973 172 K CB 0.803 33.282 32.500 -0.035 0.000 0.957 172 K HN 0.703 nan 8.250 nan 0.000 0.474 173 R N 0.364 120.847 120.500 -0.027 0.000 2.854 173 R HA 0.828 5.168 4.340 -0.001 0.000 0.271 173 R C -0.938 175.352 176.300 -0.017 0.000 0.996 173 R CA -1.072 55.014 56.100 -0.024 0.000 0.961 173 R CB 1.625 31.916 30.300 -0.015 0.000 1.182 173 R HN 0.565 nan 8.270 nan 0.000 0.479 174 A N 1.204 124.017 122.820 -0.011 0.000 2.606 174 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 174 A C -2.804 174.798 177.584 0.030 0.000 1.082 174 A CA -1.883 50.158 52.037 0.007 0.000 0.685 174 A CB 1.517 20.520 19.000 0.006 0.000 1.284 174 A HN 0.567 nan 8.150 nan 0.000 0.408 175 P HA 0.483 nan 4.420 nan 0.000 0.271 175 P C -1.101 176.268 177.300 0.115 0.000 1.218 175 P CA 0.243 63.372 63.100 0.048 0.000 0.780 175 P CB 0.323 32.036 31.700 0.021 0.000 0.901 176 F N 1.777 121.679 119.950 -0.081 0.000 2.991 176 F HA 0.339 4.865 4.527 -0.001 0.000 0.355 176 F C -0.899 174.849 175.800 -0.088 0.000 1.262 176 F CA 0.077 58.020 58.000 -0.094 0.000 1.127 176 F CB 1.112 40.022 39.000 -0.150 0.000 1.447 176 F HN 0.380 nan 8.300 nan 0.000 0.584 177 T N 1.215 115.654 114.554 -0.192 0.000 2.901 177 T HA 0.424 4.773 4.350 -0.001 0.000 0.293 177 T C -0.575 174.089 174.700 -0.062 0.000 1.084 177 T CA -0.923 61.127 62.100 -0.084 0.000 1.008 177 T CB 1.803 70.644 68.868 -0.045 0.000 1.170 177 T HN 0.567 nan 8.240 nan 0.000 0.509 178 N N 0.035 118.762 118.700 0.045 0.000 2.696 178 N HA -0.168 4.572 4.740 -0.001 0.000 0.256 178 N C -1.292 174.304 175.510 0.144 0.000 1.031 178 N CA 0.630 53.726 53.050 0.076 0.000 0.730 178 N CB -1.370 37.136 38.487 0.031 0.000 0.894 178 N HN 0.720 nan 8.380 nan 0.000 0.544 179 F N 1.008 121.004 119.950 0.077 0.000 2.585 179 F HA 0.272 4.798 4.527 -0.000 0.000 0.319 179 F C -0.922 175.083 175.800 0.342 0.000 1.165 179 F CA -1.111 56.996 58.000 0.178 0.000 0.949 179 F CB 1.378 40.494 39.000 0.193 0.000 1.218 179 F HN -0.048 nan 8.300 nan 0.000 0.453 180 D N 8.248 128.460 120.400 -0.314 0.000 2.414 180 D HA 0.415 5.055 4.640 -0.001 0.000 0.232 180 D C -2.014 174.101 176.300 -0.308 0.000 1.070 180 D CA -2.567 51.372 54.000 -0.101 0.000 0.839 180 D CB 2.136 42.928 40.800 -0.013 0.000 1.079 180 D HN 0.193 nan 8.370 nan 0.000 0.521 181 P HA -0.119 nan 4.420 nan 0.000 0.223 181 P C 1.129 178.399 177.300 -0.051 0.000 1.151 181 P CA 0.576 63.609 63.100 -0.111 0.000 0.787 181 P CB 0.046 31.558 31.700 -0.313 0.000 0.788 182 S N -0.258 115.535 115.700 0.155 0.000 2.537 182 S HA -0.104 4.365 4.470 -0.001 0.000 0.240 182 S C 1.717 176.325 174.600 0.012 0.000 0.981 182 S CA 1.579 59.864 58.200 0.142 0.000 0.948 182 S CB -1.758 61.512 63.200 0.116 0.000 0.759 182 S HN 0.347 nan 8.310 nan 0.000 0.531 183 T N -0.378 114.147 114.554 -0.048 0.000 3.067 183 T HA 0.248 4.597 4.350 -0.001 0.000 0.261 183 T C 1.544 176.248 174.700 0.006 0.000 1.110 183 T CA 0.326 62.393 62.100 -0.054 0.000 1.113 183 T CB -0.462 68.322 68.868 -0.139 0.000 0.917 183 T HN 0.446 nan 8.240 nan 0.000 0.499 184 L N 0.154 121.380 121.223 0.006 0.000 2.529 184 L HA 0.394 4.733 4.340 -0.001 0.000 0.223 184 L C 0.829 177.721 176.870 0.036 0.000 1.113 184 L CA -0.072 54.794 54.840 0.043 0.000 0.861 184 L CB -0.240 41.808 42.059 -0.018 0.000 1.012 184 L HN 0.241 nan 8.230 nan 0.000 0.461 185 L N 0.237 121.472 121.223 0.020 0.000 2.466 185 L HA 0.240 4.579 4.340 -0.001 0.000 0.257 185 L C -1.764 175.120 176.870 0.023 0.000 1.189 185 L CA -1.820 53.033 54.840 0.021 0.000 0.813 185 L CB -0.131 41.937 42.059 0.015 0.000 1.118 185 L HN -0.148 nan 8.230 nan 0.000 0.471 186 P HA 0.135 nan 4.420 nan 0.000 0.277 186 P C 0.260 177.559 177.300 -0.001 0.000 1.276 186 P CA -0.439 62.669 63.100 0.013 0.000 0.788 186 P CB 0.620 32.322 31.700 0.004 0.000 1.114 187 S N -0.927 114.768 115.700 -0.008 0.000 2.345 187 S HA -0.033 4.436 4.470 -0.001 0.000 0.220 187 S C 0.985 175.569 174.600 -0.027 0.000 1.031 187 S CA 1.327 59.517 58.200 -0.016 0.000 0.996 187 S CB -0.551 62.638 63.200 -0.018 0.000 0.882 187 S HN 0.729 nan 8.310 nan 0.000 0.445 188 S N 0.582 116.258 115.700 -0.040 0.000 2.617 188 S HA 0.577 5.047 4.470 -0.001 0.000 0.283 188 S C -0.241 174.337 174.600 -0.038 0.000 1.189 188 S CA -0.760 57.411 58.200 -0.048 0.000 1.036 188 S CB 1.103 64.255 63.200 -0.081 0.000 1.014 188 S HN 0.295 nan 8.310 nan 0.000 0.522 189 L N 1.587 122.804 121.223 -0.009 0.000 3.141 189 L HA 0.355 4.695 4.340 -0.001 0.000 0.263 189 L C -0.401 176.559 176.870 0.150 0.000 1.312 189 L CA -0.430 54.431 54.840 0.035 0.000 1.012 189 L CB -0.189 41.875 42.059 0.008 0.000 1.408 189 L HN 0.660 nan 8.230 nan 0.000 0.559 190 D N 1.810 122.236 120.400 0.042 0.000 2.399 190 D HA 0.364 5.003 4.640 -0.001 0.000 0.241 190 D C -0.307 176.021 176.300 0.046 0.000 1.133 190 D CA 0.699 54.704 54.000 0.008 0.000 0.890 190 D CB 1.324 41.983 40.800 -0.234 0.000 1.201 190 D HN 0.079 nan 8.370 nan 0.000 0.432 191 F N -1.430 118.477 119.950 -0.072 0.000 2.686 191 F HA 0.552 5.078 4.527 -0.003 0.000 0.311 191 F C -1.433 174.225 175.800 -0.236 0.000 1.128 191 F CA -1.422 56.466 58.000 -0.186 0.000 0.946 191 F CB 0.929 39.885 39.000 -0.073 0.000 1.336 191 F HN 0.137 nan 8.300 nan 0.000 0.457 192 W N 0.816 122.284 121.300 0.280 0.000 2.449 192 W HA 0.629 5.289 4.660 -0.001 0.000 0.331 192 W C -0.426 176.294 176.519 0.334 0.000 1.119 192 W CA -0.781 56.669 57.345 0.176 0.000 1.240 192 W CB 1.934 31.485 29.460 0.152 0.000 1.251 192 W HN 0.702 nan 8.180 nan 0.000 0.576 193 T N 3.007 117.856 114.554 0.492 0.000 2.916 193 T HA 0.625 4.975 4.350 -0.001 0.000 0.298 193 T C -1.634 173.297 174.700 0.385 0.000 1.031 193 T CA -0.255 62.075 62.100 0.383 0.000 0.993 193 T CB 0.973 70.014 68.868 0.289 0.000 1.045 193 T HN 0.291 nan 8.240 nan 0.000 0.454 194 Y N 2.540 122.973 120.300 0.222 0.000 2.609 194 Y HA 0.769 5.318 4.550 -0.001 0.000 0.336 194 Y C -3.173 172.874 175.900 0.245 0.000 1.129 194 Y CA -2.821 55.390 58.100 0.185 0.000 1.040 194 Y CB 0.757 39.303 38.460 0.143 0.000 1.310 194 Y HN 0.342 nan 8.280 nan 0.000 0.460 195 P HA 0.349 nan 4.420 nan 0.000 0.276 195 P C -0.367 177.057 177.300 0.208 0.000 1.264 195 P CA 0.708 63.881 63.100 0.122 0.000 0.769 195 P CB 1.288 33.090 31.700 0.169 0.000 0.840 196 G N 2.246 111.135 108.800 0.149 0.000 3.137 196 G HA2 0.675 4.634 3.960 -0.001 0.000 0.196 196 G HA3 0.675 4.634 3.960 -0.001 0.000 0.196 196 G C -0.779 174.304 174.900 0.305 0.000 1.135 196 G CA -0.259 45.055 45.100 0.355 0.000 0.803 196 G HN 0.604 nan 8.290 nan 0.000 0.619 197 S N -1.724 114.225 115.700 0.416 0.000 2.752 197 S HA 0.656 5.126 4.470 -0.001 0.000 0.284 197 S C -0.681 174.099 174.600 0.300 0.000 1.189 197 S CA -0.782 57.567 58.200 0.249 0.000 0.835 197 S CB 0.557 63.848 63.200 0.152 0.000 1.192 197 S HN 0.625 nan 8.310 nan 0.000 0.506 198 L N 1.427 122.693 121.223 0.071 0.000 2.467 198 L HA 0.282 4.621 4.340 -0.001 0.000 0.270 198 L C 1.594 178.433 176.870 -0.051 0.000 1.205 198 L CA 0.156 54.965 54.840 -0.052 0.000 0.828 198 L CB 0.486 42.393 42.059 -0.254 0.000 1.101 198 L HN 1.074 nan 8.230 nan 0.000 0.479 199 T N -2.751 111.776 114.554 -0.045 0.000 3.163 199 T HA 0.210 4.559 4.350 -0.001 0.000 0.252 199 T C -0.116 174.611 174.700 0.045 0.000 1.056 199 T CA -0.266 61.884 62.100 0.084 0.000 0.947 199 T CB -0.534 68.439 68.868 0.176 0.000 1.016 199 T HN 0.819 nan 8.240 nan 0.000 0.554 200 H N -3.171 115.697 119.070 -0.337 0.000 3.042 200 H HA 0.615 5.170 4.556 -0.001 0.000 0.346 200 H C -3.532 170.993 175.328 -1.339 0.000 1.294 200 H CA -2.387 52.995 56.048 -1.110 0.000 1.141 200 H CB -0.184 29.076 29.762 -0.837 0.000 1.872 200 H HN -0.228 nan 8.280 nan 0.000 0.541 201 P HA -0.079 nan 4.420 nan 0.000 0.263 201 P C -1.896 174.708 177.300 -1.160 0.000 1.162 201 P CA -0.357 61.589 63.100 -1.924 0.000 0.758 201 P CB 0.287 30.238 31.700 -2.915 0.000 0.773 202 P HA 0.073 nan 4.420 nan 0.000 0.245 202 P C 0.254 176.927 177.300 -1.046 0.000 1.212 202 P CA 0.328 62.802 63.100 -1.044 0.000 0.774 202 P CB -0.018 31.081 31.700 -1.002 0.000 0.999 203 L N -5.219 115.472 121.223 -0.886 0.000 4.291 203 L HA -0.242 4.098 4.340 -0.001 0.000 0.413 203 L C -0.398 176.259 176.870 -0.356 0.000 1.162 203 L CA -0.144 54.369 54.840 -0.545 0.000 0.961 203 L CB -2.852 38.945 42.059 -0.436 0.000 2.095 203 L HN 0.051 nan 8.230 nan 0.000 0.838 204 Y N 0.868 121.083 120.300 -0.141 0.000 2.811 204 Y HA 0.030 4.580 4.550 -0.001 0.000 0.334 204 Y C 1.493 177.369 175.900 -0.040 0.000 1.247 204 Y CA 0.205 58.255 58.100 -0.083 0.000 1.526 204 Y CB 0.065 38.467 38.460 -0.095 0.000 1.284 204 Y HN 0.145 nan 8.280 nan 0.000 0.586 205 E N 1.053 121.353 120.200 0.166 0.000 2.280 205 E HA 0.147 4.496 4.350 -0.001 0.000 0.279 205 E C 0.073 176.737 176.600 0.107 0.000 1.325 205 E CA -0.011 56.466 56.400 0.129 0.000 1.486 205 E CB -0.058 29.711 29.700 0.116 0.000 1.466 205 E HN 0.623 nan 8.360 nan 0.000 0.473 206 S N -0.968 114.788 115.700 0.094 0.000 2.730 206 S HA 0.187 4.657 4.470 -0.001 0.000 0.244 206 S C 0.269 174.880 174.600 0.019 0.000 1.022 206 S CA -0.470 57.752 58.200 0.036 0.000 1.014 206 S CB 0.451 63.640 63.200 -0.018 0.000 0.963 206 S HN 0.050 nan 8.310 nan 0.000 0.540 207 V N 2.104 122.013 119.914 -0.008 0.000 2.448 207 V HA 0.492 4.611 4.120 -0.001 0.000 0.295 207 V C -0.324 175.691 176.094 -0.132 0.000 1.025 207 V CA -0.513 61.697 62.300 -0.150 0.000 0.859 207 V CB 1.558 33.130 31.823 -0.419 0.000 0.988 207 V HN 0.330 nan 8.190 nan 0.000 0.431 208 T N 4.336 118.823 114.554 -0.112 0.000 2.762 208 T HA 0.327 4.676 4.350 -0.001 0.000 0.303 208 T C -0.403 174.204 174.700 -0.155 0.000 0.977 208 T CA -0.139 61.935 62.100 -0.045 0.000 0.961 208 T CB 0.061 69.021 68.868 0.153 0.000 0.944 208 T HN 0.553 nan 8.240 nan 0.000 0.481 209 W N 2.987 124.124 121.300 -0.271 0.000 2.184 209 W HA 0.531 5.190 4.660 -0.001 0.000 0.338 209 W C 0.260 176.699 176.519 -0.133 0.000 1.257 209 W CA -0.878 56.311 57.345 -0.260 0.000 1.243 209 W CB 0.565 29.757 29.460 -0.447 0.000 1.122 209 W HN 0.348 nan 8.180 nan 0.000 0.585 210 I N 5.301 125.997 120.570 0.210 0.000 2.517 210 I HA 0.175 4.345 4.170 -0.001 0.000 0.280 210 I C -0.901 175.344 176.117 0.213 0.000 1.061 210 I CA -0.725 60.648 61.300 0.121 0.000 1.091 210 I CB 0.379 38.282 38.000 -0.162 0.000 1.205 210 I HN 0.169 nan 8.210 nan 0.000 0.459 211 I N 4.196 124.953 120.570 0.312 0.000 2.359 211 I HA 0.290 4.459 4.170 -0.001 0.000 0.294 211 I C 0.482 176.746 176.117 0.246 0.000 0.987 211 I CA -0.460 61.003 61.300 0.272 0.000 1.225 211 I CB 1.602 39.764 38.000 0.271 0.000 1.366 211 I HN 0.437 nan 8.210 nan 0.000 0.466 212 C N 6.109 125.492 119.300 0.139 0.000 2.576 212 C HA 0.076 4.536 4.460 -0.001 0.000 0.401 212 C C 2.138 177.080 174.990 -0.080 0.000 1.314 212 C CA -0.551 58.487 59.018 0.033 0.000 1.855 212 C CB 0.073 27.828 27.740 0.026 0.000 2.537 212 C HN 0.862 nan 8.230 nan 0.000 0.578 213 K N 1.738 121.925 120.400 -0.354 0.000 2.103 213 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 213 K C 0.852 177.331 176.600 -0.201 0.000 1.048 213 K CA 1.379 57.296 56.287 -0.616 0.000 0.930 213 K CB 0.113 32.120 32.500 -0.822 0.000 0.716 213 K HN 0.777 nan 8.250 nan 0.000 0.444 214 E N 0.943 121.061 120.200 -0.138 0.000 2.301 214 E HA 0.046 4.396 4.350 -0.001 0.000 0.275 214 E C -0.912 175.691 176.600 0.006 0.000 1.030 214 E CA -0.473 55.897 56.400 -0.051 0.000 0.852 214 E CB 1.119 30.785 29.700 -0.058 0.000 1.060 214 E HN 0.234 nan 8.360 nan 0.000 0.401 215 S N 4.171 119.902 115.700 0.051 0.000 2.651 215 S HA 0.594 5.064 4.470 -0.001 0.000 0.291 215 S C 0.113 174.767 174.600 0.090 0.000 1.141 215 S CA -0.937 57.312 58.200 0.082 0.000 1.027 215 S CB 0.851 64.155 63.200 0.174 0.000 1.043 215 S HN 0.537 nan 8.310 nan 0.000 0.530 216 I N -0.392 120.242 120.570 0.107 0.000 2.797 216 I HA 0.769 4.938 4.170 -0.001 0.000 0.307 216 I C -0.056 176.140 176.117 0.131 0.000 1.033 216 I CA -0.920 60.445 61.300 0.109 0.000 1.071 216 I CB 2.161 40.230 38.000 0.114 0.000 1.255 216 I HN 0.817 nan 8.210 nan 0.000 0.445 217 S N 3.521 119.286 115.700 0.108 0.000 2.730 217 S HA 0.847 5.316 4.470 -0.001 0.000 0.284 217 S C -0.501 174.153 174.600 0.091 0.000 1.153 217 S CA -0.496 57.762 58.200 0.097 0.000 0.995 217 S CB 1.923 65.164 63.200 0.067 0.000 1.058 217 S HN 1.169 nan 8.310 nan 0.000 0.552 218 V N 0.615 120.565 119.914 0.059 0.000 3.106 218 V HA 0.584 4.703 4.120 -0.001 0.000 0.280 218 V C -0.709 175.375 176.094 -0.017 0.000 1.525 218 V CA 0.027 62.336 62.300 0.014 0.000 0.999 218 V CB 1.751 33.587 31.823 0.023 0.000 1.186 218 V HN 1.537 nan 8.190 nan 0.000 0.448 219 S N 3.472 119.137 115.700 -0.059 0.000 2.722 219 S HA 0.548 5.018 4.470 -0.001 0.000 0.292 219 S C 1.117 175.661 174.600 -0.094 0.000 1.135 219 S CA 0.136 58.300 58.200 -0.060 0.000 1.003 219 S CB 1.600 64.766 63.200 -0.057 0.000 1.067 219 S HN 1.079 nan 8.310 nan 0.000 0.546 220 S N 1.094 116.752 115.700 -0.071 0.000 2.365 220 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 220 S C 1.766 176.292 174.600 -0.123 0.000 1.039 220 S CA 1.556 59.708 58.200 -0.079 0.000 1.033 220 S CB -0.564 62.605 63.200 -0.051 0.000 0.887 220 S HN 0.765 nan 8.310 nan 0.000 0.447 221 E N 1.118 121.246 120.200 -0.120 0.000 2.152 221 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 221 E C 2.212 178.682 176.600 -0.217 0.000 0.983 221 E CA 0.605 56.921 56.400 -0.140 0.000 0.818 221 E CB -0.339 29.299 29.700 -0.103 0.000 0.758 221 E HN 0.598 nan 8.360 nan 0.000 0.467 222 Q N 0.439 120.092 119.800 -0.246 0.000 2.030 222 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 222 Q C 2.427 178.027 176.000 -0.666 0.000 0.986 222 Q CA 1.180 56.747 55.803 -0.393 0.000 0.843 222 Q CB -0.154 28.381 28.738 -0.337 0.000 0.904 222 Q HN 0.243 nan 8.270 nan 0.000 0.420 223 L N -0.152 120.732 121.223 -0.564 0.000 2.017 223 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 223 L C 2.473 179.065 176.870 -0.463 0.000 1.073 223 L CA 0.911 55.397 54.840 -0.590 0.000 0.745 223 L CB -0.617 41.292 42.059 -0.250 0.000 0.894 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 A N -0.510 122.136 122.820 -0.290 0.000 1.971 224 A HA -0.339 3.980 4.320 -0.001 0.000 0.222 224 A C 2.139 179.577 177.584 -0.242 0.000 1.182 224 A CA 2.116 54.033 52.037 -0.200 0.000 0.649 224 A CB -0.581 18.335 19.000 -0.140 0.000 0.818 224 A HN 0.543 nan 8.150 nan 0.000 0.458 225 Q N -1.663 117.933 119.800 -0.341 0.000 2.084 225 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 225 Q C 1.897 177.771 176.000 -0.210 0.000 0.978 225 Q CA 1.546 57.179 55.803 -0.283 0.000 0.844 225 Q CB -0.296 28.252 28.738 -0.316 0.000 0.898 225 Q HN 0.704 nan 8.270 nan 0.000 0.426 226 F N 0.670 120.329 119.950 -0.486 0.000 2.069 226 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 226 F C 2.210 177.656 175.800 -0.590 0.000 1.113 226 F CA 1.234 58.760 58.000 -0.791 0.000 1.214 226 F CB -0.715 37.281 39.000 -1.674 0.000 0.978 226 F HN 0.002 nan 8.300 nan 0.000 0.474 227 R N -0.528 119.784 120.500 -0.314 0.000 2.293 227 R HA -0.068 4.271 4.340 -0.001 0.000 0.219 227 R C 2.147 178.482 176.300 0.058 0.000 1.091 227 R CA 0.858 56.966 56.100 0.012 0.000 1.004 227 R CB -0.313 30.015 30.300 0.047 0.000 0.865 227 R HN 0.122 nan 8.270 nan 0.000 0.469 228 S N 0.206 115.898 115.700 -0.013 0.000 2.478 228 S HA 0.146 4.615 4.470 -0.001 0.000 0.222 228 S C 0.758 175.365 174.600 0.013 0.000 1.008 228 S CA -0.067 58.128 58.200 -0.009 0.000 0.928 228 S CB 0.216 63.385 63.200 -0.052 0.000 0.781 228 S HN 0.124 nan 8.310 nan 0.000 0.518 229 L N 1.452 122.698 121.223 0.037 0.000 2.461 229 L HA 0.190 4.529 4.340 -0.001 0.000 0.259 229 L C -0.056 176.852 176.870 0.064 0.000 1.248 229 L CA 0.128 54.996 54.840 0.047 0.000 0.823 229 L CB 0.094 42.217 42.059 0.107 0.000 1.111 229 L HN 0.137 nan 8.230 nan 0.000 0.516 230 L N -0.280 120.967 121.223 0.041 0.000 2.333 230 L HA 0.330 4.669 4.340 -0.001 0.000 0.269 230 L C 0.573 177.458 176.870 0.025 0.000 1.010 230 L CA -0.319 54.540 54.840 0.033 0.000 0.818 230 L CB 1.931 43.997 42.059 0.012 0.000 1.306 230 L HN 0.547 nan 8.230 nan 0.000 0.430 231 S N -0.449 115.262 115.700 0.018 0.000 2.511 231 S HA 0.069 4.539 4.470 -0.001 0.000 0.214 231 S C 0.433 175.021 174.600 -0.020 0.000 0.997 231 S CA -0.389 57.808 58.200 -0.004 0.000 0.908 231 S CB -0.087 63.113 63.200 -0.000 0.000 0.803 231 S HN 0.768 nan 8.310 nan 0.000 0.504 232 N N 1.928 120.622 118.700 -0.011 0.000 2.493 232 N HA 0.277 5.017 4.740 -0.001 0.000 0.275 232 N C 0.145 175.645 175.510 -0.018 0.000 1.186 232 N CA -0.465 52.577 53.050 -0.014 0.000 0.978 232 N CB 1.077 39.560 38.487 -0.007 0.000 1.184 232 N HN 0.061 nan 8.380 nan 0.000 0.487 233 V N -1.909 117.993 119.914 -0.019 0.000 2.924 233 V HA 0.165 4.285 4.120 -0.001 0.000 0.305 233 V C 0.656 176.741 176.094 -0.014 0.000 1.073 233 V CA -0.849 61.439 62.300 -0.019 0.000 1.098 233 V CB 0.288 32.099 31.823 -0.020 0.000 1.000 233 V HN 0.898 nan 8.190 nan 0.000 0.484 234 E N 2.503 122.694 120.200 -0.015 0.000 2.452 234 E HA 0.364 4.714 4.350 -0.001 0.000 0.261 234 E C 1.167 177.761 176.600 -0.010 0.000 0.987 234 E CA 0.822 57.215 56.400 -0.013 0.000 0.926 234 E CB 0.053 29.745 29.700 -0.014 0.000 0.934 234 E HN 1.667 nan 8.360 nan 0.000 0.452 235 G N 3.752 112.547 108.800 -0.009 0.000 2.213 235 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.236 235 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.236 235 G C 0.018 174.914 174.900 -0.005 0.000 0.991 235 G CA 0.191 45.287 45.100 -0.007 0.000 0.629 235 G HN 0.638 nan 8.290 nan 0.000 0.517 236 D N 0.911 121.307 120.400 -0.006 0.000 2.506 236 D HA 0.412 5.051 4.640 -0.001 0.000 0.272 236 D C 0.748 177.047 176.300 -0.002 0.000 1.214 236 D CA -0.274 53.723 54.000 -0.004 0.000 1.067 236 D CB 0.262 41.059 40.800 -0.006 0.000 1.117 236 D HN 0.415 nan 8.370 nan 0.000 0.578 237 N N -0.329 118.371 118.700 -0.000 0.000 2.513 237 N HA 0.186 4.925 4.740 -0.001 0.000 0.268 237 N C -0.662 174.850 175.510 0.004 0.000 1.180 237 N CA -0.446 52.606 53.050 0.003 0.000 0.948 237 N CB 0.732 39.221 38.487 0.004 0.000 1.083 237 N HN 0.276 nan 8.380 nan 0.000 0.455 238 A N 2.141 124.964 122.820 0.006 0.000 2.522 238 A HA 0.316 4.636 4.320 -0.001 0.000 0.256 238 A C -0.143 177.449 177.584 0.014 0.000 1.086 238 A CA -0.348 51.694 52.037 0.009 0.000 0.763 238 A CB -0.057 18.948 19.000 0.009 0.000 1.024 238 A HN 0.561 nan 8.150 nan 0.000 0.502 239 V N 6.833 126.757 119.914 0.016 0.000 2.419 239 V HA 0.323 4.443 4.120 -0.001 0.000 0.287 239 V C -2.394 173.720 176.094 0.033 0.000 1.017 239 V CA -1.322 60.992 62.300 0.022 0.000 0.844 239 V CB 1.730 33.562 31.823 0.016 0.000 1.011 239 V HN 0.807 nan 8.190 nan 0.000 0.429 240 P HA 0.305 nan 4.420 nan 0.000 0.277 240 P C -0.108 177.247 177.300 0.092 0.000 1.240 240 P CA -0.529 62.614 63.100 0.072 0.000 0.798 240 P CB 0.695 32.439 31.700 0.073 0.000 0.979 241 M N 2.533 122.226 119.600 0.155 0.000 3.586 241 M HA 0.014 4.493 4.480 -0.001 0.000 0.225 241 M C 1.380 177.914 176.300 0.389 0.000 1.428 241 M CA 0.134 55.575 55.300 0.234 0.000 1.613 241 M CB -0.523 32.289 32.600 0.353 0.000 1.063 241 M HN 0.435 nan 8.290 nan 0.000 0.593 242 Q N 1.178 121.094 119.800 0.194 0.000 2.030 242 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 242 Q C -0.376 175.809 176.000 0.309 0.000 0.986 242 Q CA 1.780 57.725 55.803 0.236 0.000 0.843 242 Q CB 0.243 29.063 28.738 0.137 0.000 0.904 242 Q HN 0.825 nan 8.270 nan 0.000 0.420 243 H N -3.041 116.070 119.070 0.068 0.000 3.064 243 H HA 0.368 4.924 4.556 -0.001 0.000 0.352 243 H C -1.342 173.643 175.328 -0.571 0.000 1.260 243 H CA -0.831 55.082 56.048 -0.225 0.000 1.160 243 H CB 0.329 30.065 29.762 -0.044 0.000 1.879 243 H HN 0.072 nan 8.280 nan 0.000 0.544 244 N N 0.501 118.720 118.700 -0.802 0.000 2.598 244 N HA 0.138 4.878 4.740 -0.001 0.000 0.295 244 N C -1.509 173.573 175.510 -0.713 0.000 1.729 244 N CA -0.768 51.413 53.050 -1.448 0.000 0.877 244 N CB -0.392 37.410 38.487 -1.141 0.000 1.405 244 N HN 0.808 nan 8.380 nan 0.000 0.491 245 N N -0.719 117.847 118.700 -0.224 0.000 2.361 245 N HA 0.347 5.086 4.740 -0.001 0.000 0.302 245 N C -0.774 174.866 175.510 0.218 0.000 1.074 245 N CA -0.903 52.203 53.050 0.094 0.000 0.850 245 N CB 1.935 40.472 38.487 0.084 0.000 1.228 245 N HN 0.135 nan 8.380 nan 0.000 0.491 246 R N 1.401 122.038 120.500 0.229 0.000 2.428 246 R HA 0.466 4.805 4.340 -0.001 0.000 0.294 246 R C -2.433 173.889 176.300 0.035 0.000 1.000 246 R CA -1.854 54.358 56.100 0.186 0.000 0.960 246 R CB 0.756 31.237 30.300 0.302 0.000 1.076 246 R HN 0.516 nan 8.270 nan 0.000 0.475 247 P HA 0.041 nan 4.420 nan 0.000 0.273 247 P C -0.624 176.638 177.300 -0.063 0.000 1.250 247 P CA -0.193 62.877 63.100 -0.050 0.000 0.793 247 P CB 0.395 32.052 31.700 -0.071 0.000 1.011 248 T N -1.175 113.332 114.554 -0.079 0.000 2.849 248 T HA 0.353 4.703 4.350 -0.001 0.000 0.284 248 T C -0.108 174.543 174.700 -0.081 0.000 1.004 248 T CA -0.678 61.357 62.100 -0.107 0.000 1.021 248 T CB 0.316 69.107 68.868 -0.128 0.000 1.013 248 T HN 0.242 nan 8.240 nan 0.000 0.527 249 Q N 0.799 120.548 119.800 -0.085 0.000 2.365 249 Q HA 0.448 4.788 4.340 -0.001 0.000 0.269 249 Q C -2.650 173.312 176.000 -0.062 0.000 1.061 249 Q CA -2.495 53.276 55.803 -0.052 0.000 0.816 249 Q CB 1.342 30.066 28.738 -0.024 0.000 1.325 249 Q HN 0.497 nan 8.270 nan 0.000 0.446 250 P HA -0.060 nan 4.420 nan 0.000 0.266 250 P C 0.612 177.883 177.300 -0.048 0.000 1.186 250 P CA -0.157 62.916 63.100 -0.044 0.000 0.767 250 P CB 0.847 32.533 31.700 -0.024 0.000 0.820 251 L N 2.355 123.541 121.223 -0.062 0.000 2.179 251 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 251 L C 0.596 177.453 176.870 -0.021 0.000 1.096 251 L CA 1.402 56.201 54.840 -0.068 0.000 0.779 251 L CB -0.731 41.262 42.059 -0.110 0.000 0.922 251 L HN 0.546 nan 8.230 nan 0.000 0.443 252 K N 0.516 120.908 120.400 -0.014 0.000 3.419 252 K HA -0.227 4.092 4.320 -0.001 0.000 0.272 252 K C 0.899 177.506 176.600 0.013 0.000 0.973 252 K CA 0.417 56.706 56.287 0.002 0.000 0.749 252 K CB -2.184 30.324 32.500 0.013 0.000 1.403 252 K HN 0.679 nan 8.250 nan 0.000 0.456 253 G N -0.195 108.608 108.800 0.005 0.000 2.199 253 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.254 253 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.254 253 G C 0.227 175.140 174.900 0.022 0.000 0.982 253 G CA 0.479 45.586 45.100 0.012 0.000 0.632 253 G HN 0.436 nan 8.290 nan 0.000 0.529 254 R N 0.741 121.257 120.500 0.027 0.000 2.641 254 R HA 0.510 4.849 4.340 -0.001 0.000 0.269 254 R C -0.139 176.178 176.300 0.029 0.000 1.074 254 R CA 0.702 56.834 56.100 0.053 0.000 1.133 254 R CB 0.466 30.822 30.300 0.093 0.000 1.029 254 R HN 0.181 nan 8.270 nan 0.000 0.488 255 T N 1.696 116.284 114.554 0.058 0.000 2.779 255 T HA 0.287 4.636 4.350 -0.001 0.000 0.280 255 T C -0.478 174.275 174.700 0.090 0.000 0.987 255 T CA -0.714 61.412 62.100 0.044 0.000 0.966 255 T CB 1.571 70.463 68.868 0.040 0.000 0.933 255 T HN 0.153 nan 8.240 nan 0.000 0.442 256 V N 4.976 124.920 119.914 0.051 0.000 2.364 256 V HA 0.407 4.527 4.120 -0.001 0.000 0.272 256 V C 0.430 176.578 176.094 0.090 0.000 1.036 256 V CA -0.783 61.574 62.300 0.095 0.000 0.880 256 V CB 0.399 32.208 31.823 -0.023 0.000 0.991 256 V HN 0.724 nan 8.190 nan 0.000 0.460 257 R N 3.157 123.740 120.500 0.138 0.000 2.598 257 R HA 0.865 5.204 4.340 -0.001 0.000 0.279 257 R C -0.325 176.029 176.300 0.092 0.000 0.984 257 R CA -0.528 55.621 56.100 0.082 0.000 0.999 257 R CB 1.741 32.069 30.300 0.047 0.000 1.114 257 R HN 0.748 nan 8.270 nan 0.000 0.493 258 A N 0.464 123.243 122.820 -0.069 0.000 2.355 258 A HA 0.345 4.664 4.320 -0.001 0.000 0.324 258 A C 0.461 177.708 177.584 -0.562 0.000 1.117 258 A CA -0.732 51.053 52.037 -0.419 0.000 0.785 258 A CB 1.436 20.021 19.000 -0.691 0.000 1.254 258 A HN 0.817 nan 8.150 nan 0.000 0.453 259 S N 0.396 115.594 115.700 -0.837 0.000 2.577 259 S HA 0.442 4.912 4.470 -0.001 0.000 0.219 259 S C 0.075 174.470 174.600 -0.340 0.000 0.962 259 S CA 0.077 57.912 58.200 -0.607 0.000 0.921 259 S CB -0.921 61.609 63.200 -1.116 0.000 0.789 259 S HN 1.130 nan 8.310 nan 0.000 0.497 260 F N 0.000 119.694 119.950 -0.427 0.000 2.286 260 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 260 F CA 0.000 57.723 58.000 -0.462 0.000 1.383 260 F CB 0.000 38.812 39.000 -0.313 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574