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 1tww_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFSDGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGESXXXXX 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 0.000 176.363 176.600 -0.395 0.000 0.988 2 K CA 0.000 56.141 56.287 -0.244 0.000 0.838 2 K CB 0.000 32.327 32.500 -0.289 0.000 1.064 3 W N 3.752 124.991 121.300 -0.102 0.000 2.390 3 W HA 0.180 4.840 4.660 -0.000 0.000 0.312 3 W C 0.485 176.934 176.519 -0.117 0.000 1.123 3 W CA -0.235 57.016 57.345 -0.156 0.000 1.202 3 W CB 1.234 30.499 29.460 -0.324 0.000 1.251 3 W HN 0.232 nan 8.180 nan 0.000 0.511 4 D N 1.461 122.000 120.400 0.232 0.000 2.342 4 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 4 D C -0.388 176.085 176.300 0.288 0.000 1.101 4 D CA -0.064 54.054 54.000 0.196 0.000 0.837 4 D CB -0.558 40.336 40.800 0.156 0.000 0.938 4 D HN 0.359 nan 8.370 nan 0.000 0.508 5 Y N -1.986 118.414 120.300 0.166 0.000 2.615 5 Y HA 0.647 5.197 4.550 0.000 0.000 0.341 5 Y C -0.979 174.971 175.900 0.082 0.000 1.089 5 Y CA -1.513 56.650 58.100 0.105 0.000 1.049 5 Y CB 1.005 39.521 38.460 0.094 0.000 1.296 5 Y HN -0.347 nan 8.280 nan 0.000 0.470 6 D N 1.540 121.988 120.400 0.081 0.000 2.332 6 D HA 0.249 4.889 4.640 -0.000 0.000 0.252 6 D C -0.890 175.489 176.300 0.132 0.000 1.050 6 D CA -0.472 53.523 54.000 -0.010 0.000 0.970 6 D CB 2.294 43.109 40.800 0.025 0.000 1.141 6 D HN 0.606 nan 8.370 nan 0.000 0.485 7 L N 1.944 123.196 121.223 0.047 0.000 2.295 7 L HA 0.162 4.502 4.340 -0.000 0.000 0.288 7 L C 0.014 176.948 176.870 0.106 0.000 1.079 7 L CA -0.308 54.606 54.840 0.122 0.000 0.830 7 L CB 0.036 42.150 42.059 0.092 0.000 1.200 7 L HN 0.075 nan 8.230 nan 0.000 0.438 8 R N 3.787 124.360 120.500 0.122 0.000 2.298 8 R HA 0.219 4.559 4.340 -0.000 0.000 0.310 8 R C -0.452 175.899 176.300 0.085 0.000 1.068 8 R CA -0.221 55.932 56.100 0.089 0.000 0.957 8 R CB 0.859 31.207 30.300 0.080 0.000 1.003 8 R HN 0.624 nan 8.270 nan 0.000 0.454 9 C N 2.627 121.972 119.300 0.075 0.000 3.206 9 C HA 0.328 4.788 4.460 -0.000 0.000 0.206 9 C C 1.261 176.298 174.990 0.078 0.000 1.836 9 C CA -0.261 58.808 59.018 0.086 0.000 1.382 9 C CB -0.485 27.285 27.740 0.050 0.000 2.405 9 C HN 1.114 nan 8.230 nan 0.000 0.516 10 G N 2.973 111.822 108.800 0.083 0.000 2.574 10 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.301 10 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.301 10 G C 1.071 175.938 174.900 -0.055 0.000 1.166 10 G CA 0.877 46.014 45.100 0.062 0.000 0.971 10 G HN 0.664 nan 8.290 nan 0.000 0.542 11 E N 0.102 120.191 120.200 -0.185 0.000 2.347 11 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 11 E C 0.539 176.840 176.600 -0.499 0.000 1.008 11 E CA 0.894 57.063 56.400 -0.383 0.000 0.852 11 E CB -0.086 29.296 29.700 -0.530 0.000 0.783 11 E HN 0.639 nan 8.360 nan 0.000 0.505 12 Y N 0.461 120.698 120.300 -0.105 0.000 2.457 12 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 12 Y C -0.032 175.825 175.900 -0.072 0.000 1.119 12 Y CA -1.047 56.987 58.100 -0.109 0.000 1.143 12 Y CB 2.294 40.637 38.460 -0.194 0.000 1.230 12 Y HN -0.287 nan 8.280 nan 0.000 0.469 13 T N 3.808 118.434 114.554 0.120 0.000 2.881 13 T HA 0.463 4.813 4.350 -0.000 0.000 0.291 13 T C -0.916 173.805 174.700 0.035 0.000 0.990 13 T CA -0.698 61.439 62.100 0.062 0.000 0.976 13 T CB 0.465 69.358 68.868 0.040 0.000 0.970 13 T HN 0.374 nan 8.240 nan 0.000 0.438 14 L N 3.819 125.050 121.223 0.014 0.000 2.265 14 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 14 L C 0.589 177.404 176.870 -0.091 0.000 1.033 14 L CA -0.955 53.861 54.840 -0.040 0.000 0.814 14 L CB 0.822 42.874 42.059 -0.011 0.000 1.203 14 L HN 0.516 nan 8.230 nan 0.000 0.423 15 N N 3.527 122.157 118.700 -0.118 0.000 2.470 15 N HA 0.123 4.863 4.740 -0.000 0.000 0.268 15 N C 0.559 175.941 175.510 -0.215 0.000 1.136 15 N CA -0.031 52.937 53.050 -0.137 0.000 0.961 15 N CB 1.447 39.874 38.487 -0.099 0.000 1.067 15 N HN 0.599 nan 8.380 nan 0.000 0.468 16 L N 2.893 123.968 121.223 -0.245 0.000 2.558 16 L HA 0.086 4.426 4.340 -0.000 0.000 0.225 16 L C 1.426 178.241 176.870 -0.092 0.000 1.128 16 L CA 0.225 54.875 54.840 -0.316 0.000 0.868 16 L CB -0.098 41.598 42.059 -0.605 0.000 1.006 16 L HN 0.492 nan 8.230 nan 0.000 0.454 17 N N 0.096 118.777 118.700 -0.032 0.000 2.432 17 N HA -0.052 4.688 4.740 -0.000 0.000 0.174 17 N C 1.524 177.012 175.510 -0.036 0.000 1.037 17 N CA 0.646 53.705 53.050 0.015 0.000 0.892 17 N CB 0.221 38.722 38.487 0.024 0.000 1.049 17 N HN 0.442 nan 8.380 nan 0.000 0.442 18 E N 1.263 121.422 120.200 -0.069 0.000 2.106 18 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 18 E C 0.464 177.019 176.600 -0.076 0.000 0.984 18 E CA 0.910 57.271 56.400 -0.066 0.000 0.806 18 E CB 0.015 29.672 29.700 -0.073 0.000 0.750 18 E HN 0.401 nan 8.360 nan 0.000 0.458 19 K N -0.247 120.082 120.400 -0.118 0.000 2.575 19 K HA 0.332 4.652 4.320 -0.000 0.000 0.279 19 K C -1.203 175.302 176.600 -0.160 0.000 0.969 19 K CA -0.796 55.421 56.287 -0.117 0.000 0.868 19 K CB 1.509 33.941 32.500 -0.113 0.000 1.457 19 K HN -0.303 nan 8.250 nan 0.000 0.426 20 T N 2.574 117.067 114.554 -0.101 0.000 2.853 20 T HA 0.146 4.496 4.350 -0.000 0.000 0.298 20 T C 0.140 174.780 174.700 -0.100 0.000 0.978 20 T CA -0.158 61.880 62.100 -0.104 0.000 1.152 20 T CB -0.114 68.739 68.868 -0.024 0.000 0.914 20 T HN 0.289 nan 8.240 nan 0.000 0.539 21 L N 4.483 125.594 121.223 -0.186 0.000 2.326 21 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 21 L C 0.119 177.122 176.870 0.222 0.000 1.092 21 L CA -0.849 53.959 54.840 -0.054 0.000 0.810 21 L CB 0.668 42.588 42.059 -0.232 0.000 1.153 21 L HN 0.417 nan 8.230 nan 0.000 0.439 22 I N 4.468 125.297 120.570 0.432 0.000 2.312 22 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 22 I C 0.057 176.250 176.117 0.125 0.000 1.008 22 I CA -0.252 61.158 61.300 0.184 0.000 1.226 22 I CB 1.325 39.343 38.000 0.030 0.000 1.371 22 I HN 0.707 nan 8.210 nan 0.000 0.468 23 M N 5.936 125.597 119.600 0.101 0.000 2.113 23 M HA 0.568 5.048 4.480 -0.000 0.000 0.352 23 M C -0.020 176.260 176.300 -0.034 0.000 1.170 23 M CA -0.257 55.061 55.300 0.030 0.000 1.053 23 M CB 1.133 33.742 32.600 0.015 0.000 1.601 23 M HN 0.669 nan 8.290 nan 0.000 0.459 24 G N 6.088 114.846 108.800 -0.072 0.000 2.322 24 G HA2 0.539 4.499 3.960 -0.000 0.000 0.309 24 G HA3 0.539 4.499 3.960 -0.000 0.000 0.309 24 G C -0.587 174.239 174.900 -0.124 0.000 1.121 24 G CA -0.771 44.265 45.100 -0.107 0.000 0.886 24 G HN 0.852 nan 8.290 nan 0.000 0.447 25 I N 2.510 122.998 120.570 -0.136 0.000 2.363 25 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 25 I C 0.174 176.275 176.117 -0.028 0.000 1.075 25 I CA -0.486 60.738 61.300 -0.126 0.000 1.333 25 I CB 1.118 38.940 38.000 -0.297 0.000 1.415 25 I HN 0.221 nan 8.210 nan 0.000 0.502 26 L N 7.952 129.160 121.223 -0.025 0.000 2.367 26 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 26 L C 0.332 177.300 176.870 0.163 0.000 1.129 26 L CA 0.279 55.144 54.840 0.041 0.000 0.839 26 L CB 0.144 42.199 42.059 -0.008 0.000 1.133 26 L HN 0.487 nan 8.230 nan 0.000 0.453 27 N N 3.267 122.169 118.700 0.336 0.000 2.483 27 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 27 N C -0.397 175.173 175.510 0.100 0.000 1.197 27 N CA 0.058 53.213 53.050 0.175 0.000 0.927 27 N CB 1.183 39.689 38.487 0.032 0.000 1.065 27 N HN 0.441 nan 8.380 nan 0.000 0.461 28 V N 1.827 121.773 119.914 0.054 0.000 2.864 28 V HA 0.048 4.168 4.120 -0.000 0.000 0.378 28 V C -0.047 176.054 176.094 0.012 0.000 1.346 28 V CA -0.411 61.907 62.300 0.031 0.000 1.328 28 V CB 0.177 32.017 31.823 0.028 0.000 1.361 28 V HN 0.588 nan 8.190 nan 0.000 0.641 29 T N 5.569 120.125 114.554 0.002 0.000 2.704 29 T HA 0.052 4.402 4.350 -0.000 0.000 0.271 29 T C -1.878 172.815 174.700 -0.012 0.000 1.000 29 T CA 0.239 62.333 62.100 -0.010 0.000 1.216 29 T CB 0.194 69.048 68.868 -0.023 0.000 0.961 29 T HN 0.340 nan 8.240 nan 0.000 0.515 30 P HA 0.266 nan 4.420 nan 0.000 0.285 30 P C -0.586 176.706 177.300 -0.013 0.000 1.259 30 P CA -0.679 62.416 63.100 -0.008 0.000 0.794 30 P CB 0.755 32.452 31.700 -0.005 0.000 0.940 31 D N 1.511 121.911 120.400 -0.000 0.000 2.412 31 D HA 0.050 4.690 4.640 -0.000 0.000 0.257 31 D C 0.475 176.772 176.300 -0.006 0.000 1.217 31 D CA 0.660 54.666 54.000 0.010 0.000 0.897 31 D CB 0.101 40.932 40.800 0.052 0.000 1.132 31 D HN 0.215 nan 8.370 nan 0.000 0.493 32 S N 1.841 117.496 115.700 -0.075 0.000 2.560 32 S HA 0.021 4.491 4.470 -0.000 0.000 0.276 32 S C 1.080 175.649 174.600 -0.052 0.000 1.350 32 S CA -0.149 57.951 58.200 -0.167 0.000 1.024 32 S CB 0.309 63.282 63.200 -0.377 0.000 0.864 32 S HN 0.658 nan 8.310 nan 0.000 0.536 33 F N -1.328 118.626 119.950 0.007 0.000 2.544 33 F HA -0.260 4.267 4.527 -0.000 0.000 0.389 33 F C 0.690 176.496 175.800 0.010 0.000 0.588 33 F CA 0.518 58.523 58.000 0.009 0.000 1.461 33 F CB -1.586 37.421 39.000 0.011 0.000 1.995 33 F HN 0.705 nan 8.300 nan 0.000 0.282 34 S N -0.827 114.975 115.700 0.170 0.000 2.556 34 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 34 S C -0.114 174.524 174.600 0.064 0.000 1.135 34 S CA -0.449 57.814 58.200 0.105 0.000 0.858 34 S CB 2.177 65.434 63.200 0.095 0.000 1.114 34 S HN -0.009 nan 8.310 nan 0.000 0.468 35 D N 1.231 121.660 120.400 0.048 0.000 2.317 35 D HA 0.407 5.047 4.640 -0.000 0.000 0.211 35 D C 0.972 177.286 176.300 0.023 0.000 0.966 35 D CA 1.899 55.917 54.000 0.031 0.000 0.876 35 D CB 0.172 40.987 40.800 0.025 0.000 0.927 35 D HN 1.132 nan 8.370 nan 0.000 0.519 36 G N -2.566 106.249 108.800 0.026 0.000 2.362 36 G HA2 0.377 4.337 3.960 -0.000 0.000 0.656 36 G HA3 0.377 4.337 3.960 -0.000 0.000 0.656 36 G C 0.616 175.530 174.900 0.024 0.000 1.376 36 G CA -0.333 44.779 45.100 0.019 0.000 0.971 36 G HN 0.576 nan 8.290 nan 0.000 0.636 37 G N -1.393 107.419 108.800 0.021 0.000 2.217 37 G HA2 0.091 4.051 3.960 -0.000 0.000 0.246 37 G HA3 0.091 4.051 3.960 -0.000 0.000 0.246 37 G C 1.259 176.187 174.900 0.046 0.000 0.990 37 G CA 1.535 46.652 45.100 0.028 0.000 0.627 37 G HN 2.581 nan 8.290 nan 0.000 0.522 38 S N -0.693 115.037 115.700 0.051 0.000 2.608 38 S HA 0.501 4.971 4.470 -0.000 0.000 0.261 38 S C 1.047 175.701 174.600 0.090 0.000 1.314 38 S CA 0.479 58.728 58.200 0.082 0.000 0.992 38 S CB 1.236 64.485 63.200 0.082 0.000 0.935 38 S HN 1.069 nan 8.310 nan 0.000 0.564 39 Y N 1.773 122.087 120.300 0.023 0.000 2.263 39 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 39 Y C 2.100 178.013 175.900 0.022 0.000 1.130 39 Y CA 1.830 59.942 58.100 0.020 0.000 1.179 39 Y CB -0.547 37.923 38.460 0.017 0.000 0.998 39 Y HN 0.723 nan 8.280 nan 0.000 0.532 40 N N 0.594 119.235 118.700 -0.099 0.000 2.142 40 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 40 N C 1.516 176.922 175.510 -0.173 0.000 1.023 40 N CA 1.788 54.737 53.050 -0.168 0.000 0.852 40 N CB -0.169 38.319 38.487 0.002 0.000 0.998 40 N HN 0.644 nan 8.380 nan 0.000 0.424 41 E N 0.844 120.986 120.200 -0.096 0.000 2.047 41 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 41 E C 2.102 178.643 176.600 -0.098 0.000 0.987 41 E CA 0.939 57.297 56.400 -0.071 0.000 0.799 41 E CB -0.227 29.456 29.700 -0.028 0.000 0.752 41 E HN 0.047 nan 8.360 nan 0.000 0.449 42 V N 1.900 121.743 119.914 -0.118 0.000 2.453 42 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 42 V C 2.068 178.070 176.094 -0.153 0.000 1.048 42 V CA 2.053 64.294 62.300 -0.099 0.000 1.049 42 V CB -0.537 31.253 31.823 -0.055 0.000 0.672 42 V HN 0.247 nan 8.190 nan 0.000 0.457 43 D N 0.625 120.828 120.400 -0.330 0.000 2.117 43 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 43 D C 2.103 178.294 176.300 -0.182 0.000 0.982 43 D CA 1.473 55.260 54.000 -0.356 0.000 0.828 43 D CB -0.101 40.207 40.800 -0.820 0.000 0.967 43 D HN 0.349 nan 8.370 nan 0.000 0.464 44 A N 0.266 122.988 122.820 -0.163 0.000 1.969 44 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 44 A C 2.322 179.899 177.584 -0.012 0.000 1.169 44 A CA 1.822 53.813 52.037 -0.076 0.000 0.635 44 A CB -0.874 18.081 19.000 -0.075 0.000 0.810 44 A HN 0.322 nan 8.150 nan 0.000 0.445 45 A N -0.465 122.344 122.820 -0.019 0.000 1.873 45 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 45 A C 2.207 179.807 177.584 0.028 0.000 1.186 45 A CA 1.715 53.768 52.037 0.026 0.000 0.616 45 A CB -0.962 18.039 19.000 0.002 0.000 0.823 45 A HN 0.365 nan 8.150 nan 0.000 0.442 46 V N -0.055 119.855 119.914 -0.007 0.000 2.343 46 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 46 V C 2.635 178.738 176.094 0.016 0.000 1.051 46 V CA 2.327 64.627 62.300 -0.001 0.000 1.036 46 V CB -0.804 31.015 31.823 -0.007 0.000 0.654 46 V HN 0.516 nan 8.190 nan 0.000 0.451 47 R N -1.359 119.154 120.500 0.022 0.000 2.148 47 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 47 R C 2.341 178.696 176.300 0.091 0.000 1.103 47 R CA 1.323 57.447 56.100 0.039 0.000 0.983 47 R CB -0.361 29.953 30.300 0.023 0.000 0.874 47 R HN 0.694 nan 8.270 nan 0.000 0.451 48 H N -0.314 118.743 119.070 -0.023 0.000 2.372 48 H HA 0.024 4.580 4.556 0.000 0.000 0.301 48 H C 1.921 177.238 175.328 -0.018 0.000 1.065 48 H CA 0.935 56.972 56.048 -0.017 0.000 1.364 48 H CB 0.225 29.979 29.762 -0.014 0.000 1.406 48 H HN 0.248 nan 8.280 nan 0.000 0.521 49 A N 1.456 124.223 122.820 -0.090 0.000 1.917 49 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 49 A C 2.325 179.850 177.584 -0.098 0.000 1.182 49 A CA 1.890 53.840 52.037 -0.144 0.000 0.633 49 A CB -0.436 18.518 19.000 -0.078 0.000 0.819 49 A HN 0.423 nan 8.150 nan 0.000 0.448 50 K N -0.859 119.519 120.400 -0.037 0.000 2.025 50 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 50 K C 2.177 178.765 176.600 -0.020 0.000 1.049 50 K CA 1.364 57.639 56.287 -0.021 0.000 0.933 50 K CB -0.174 32.328 32.500 0.004 0.000 0.714 50 K HN 0.651 nan 8.250 nan 0.000 0.438 51 E N 0.706 120.909 120.200 0.006 0.000 2.049 51 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 51 E C 2.031 178.616 176.600 -0.024 0.000 1.007 51 E CA 1.637 58.050 56.400 0.022 0.000 0.809 51 E CB 0.001 29.767 29.700 0.111 0.000 0.749 51 E HN 0.258 nan 8.360 nan 0.000 0.450 52 M N 0.005 119.553 119.600 -0.086 0.000 2.159 52 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 52 M C 2.512 178.741 176.300 -0.119 0.000 1.063 52 M CA 1.111 56.336 55.300 -0.125 0.000 1.110 52 M CB -0.271 32.189 32.600 -0.234 0.000 1.374 52 M HN 0.040 nan 8.290 nan 0.000 0.411 53 R N 0.904 121.339 120.500 -0.109 0.000 2.081 53 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 53 R C 0.995 177.246 176.300 -0.081 0.000 1.131 53 R CA 1.887 57.926 56.100 -0.102 0.000 0.960 53 R CB -0.477 29.775 30.300 -0.079 0.000 0.856 53 R HN 0.324 nan 8.270 nan 0.000 0.436 54 D N 0.571 120.938 120.400 -0.054 0.000 2.269 54 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 54 D C 1.141 177.417 176.300 -0.040 0.000 0.963 54 D CA 0.913 54.891 54.000 -0.036 0.000 0.864 54 D CB 0.007 40.797 40.800 -0.017 0.000 0.936 54 D HN 0.477 nan 8.370 nan 0.000 0.505 55 E N -0.743 119.426 120.200 -0.052 0.000 2.479 55 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 55 E C 0.938 177.492 176.600 -0.077 0.000 1.049 55 E CA 0.239 56.611 56.400 -0.047 0.000 0.870 55 E CB 0.715 30.397 29.700 -0.031 0.000 0.944 55 E HN 0.257 nan 8.360 nan 0.000 0.492 56 G N 1.071 109.795 108.800 -0.127 0.000 2.183 56 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.168 56 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.168 56 G C 0.294 174.932 174.900 -0.438 0.000 1.008 56 G CA -0.199 44.774 45.100 -0.212 0.000 0.677 56 G HN 0.372 nan 8.290 nan 0.000 0.498 57 A N -0.303 122.316 122.820 -0.334 0.000 2.462 57 A HA 0.649 4.969 4.320 -0.000 0.000 0.243 57 A C 0.729 178.039 177.584 -0.456 0.000 1.076 57 A CA 1.091 52.917 52.037 -0.352 0.000 0.773 57 A CB 0.187 19.071 19.000 -0.193 0.000 1.010 57 A HN 0.622 nan 8.150 nan 0.000 0.493 58 H N 0.747 119.789 119.070 -0.048 0.000 2.885 58 H HA 0.407 4.963 4.556 -0.000 0.000 0.260 58 H C -0.348 174.930 175.328 -0.083 0.000 0.985 58 H CA 0.222 56.232 56.048 -0.063 0.000 1.210 58 H CB 0.460 30.201 29.762 -0.035 0.000 1.466 58 H HN 0.524 nan 8.280 nan 0.000 0.493 59 I N 1.457 122.040 120.570 0.021 0.000 2.686 59 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 59 I C -1.114 174.968 176.117 -0.059 0.000 1.114 59 I CA -1.047 60.241 61.300 -0.021 0.000 1.038 59 I CB 3.095 41.109 38.000 0.024 0.000 1.238 59 I HN -0.045 nan 8.210 nan 0.000 0.420 60 I N 3.324 123.852 120.570 -0.070 0.000 2.339 60 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 60 I C -0.466 175.617 176.117 -0.056 0.000 0.994 60 I CA -0.254 60.998 61.300 -0.080 0.000 1.191 60 I CB 1.035 38.984 38.000 -0.084 0.000 1.343 60 I HN 0.546 nan 8.210 nan 0.000 0.458 61 D N 7.314 127.676 120.400 -0.063 0.000 2.232 61 D HA 0.526 5.166 4.640 -0.000 0.000 0.242 61 D C -0.661 175.614 176.300 -0.042 0.000 1.093 61 D CA -0.160 53.808 54.000 -0.053 0.000 0.845 61 D CB 0.996 41.759 40.800 -0.063 0.000 1.124 61 D HN 0.331 nan 8.370 nan 0.000 0.467 62 I N 3.306 123.857 120.570 -0.032 0.000 2.447 62 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 62 I C 0.686 176.793 176.117 -0.016 0.000 1.023 62 I CA -0.921 60.366 61.300 -0.021 0.000 1.083 62 I CB 1.978 39.964 38.000 -0.025 0.000 1.245 62 I HN 0.391 nan 8.210 nan 0.000 0.434 63 G N 2.810 111.609 108.800 -0.002 0.000 2.509 63 G HA2 0.563 4.523 3.960 -0.000 0.000 0.328 63 G HA3 0.563 4.523 3.960 -0.000 0.000 0.328 63 G C 0.366 175.266 174.900 0.001 0.000 1.194 63 G CA -0.503 44.600 45.100 0.004 0.000 0.967 63 G HN 0.748 nan 8.290 nan 0.000 0.488 64 G N -1.324 107.474 108.800 -0.003 0.000 3.596 64 G HA2 0.482 4.442 3.960 -0.000 0.000 0.274 64 G HA3 0.482 4.442 3.960 -0.000 0.000 0.274 64 G C 0.028 174.933 174.900 0.009 0.000 1.007 64 G CA 0.230 45.327 45.100 -0.006 0.000 0.825 64 G HN 0.851 nan 8.290 nan 0.000 0.508 65 E N -0.944 119.275 120.200 0.031 0.000 2.506 65 E HA 0.566 4.916 4.350 -0.000 0.000 0.308 65 E C -1.798 174.849 176.600 0.078 0.000 0.931 65 E CA -0.648 55.785 56.400 0.054 0.000 0.800 65 E CB 1.096 30.836 29.700 0.065 0.000 1.292 65 E HN -0.060 nan 8.360 nan 0.000 0.401 75 S N -0.445 115.258 115.700 0.006 0.000 2.918 75 S HA -0.103 4.367 4.470 -0.000 0.000 0.837 75 S C 0.611 175.199 174.600 -0.019 0.000 0.719 75 S CA 0.735 58.932 58.200 -0.004 0.000 1.551 75 S CB -0.419 62.781 63.200 -0.000 0.000 1.093 75 S HN 1.870 nan 8.310 nan 0.000 0.622 76 V N 4.240 124.137 119.914 -0.028 0.000 2.278 76 V HA -0.144 3.976 4.120 -0.000 0.000 0.251 76 V C 2.113 178.184 176.094 -0.037 0.000 1.062 76 V CA 3.064 65.337 62.300 -0.046 0.000 1.038 76 V CB -0.615 31.180 31.823 -0.047 0.000 0.646 76 V HN 0.952 nan 8.190 nan 0.000 0.447 77 E N -0.133 120.053 120.200 -0.024 0.000 2.107 77 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 77 E C 2.096 178.686 176.600 -0.016 0.000 0.982 77 E CA 1.435 57.823 56.400 -0.019 0.000 0.809 77 E CB -0.241 29.451 29.700 -0.013 0.000 0.756 77 E HN 0.796 nan 8.360 nan 0.000 0.459 78 E N 0.375 120.568 120.200 -0.013 0.000 2.031 78 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 78 E C 1.920 178.512 176.600 -0.015 0.000 0.994 78 E CA 1.525 57.919 56.400 -0.009 0.000 0.800 78 E CB -0.085 29.613 29.700 -0.004 0.000 0.752 78 E HN 0.313 nan 8.360 nan 0.000 0.447 79 E N -0.022 120.163 120.200 -0.025 0.000 2.118 79 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 79 E C 1.988 178.566 176.600 -0.037 0.000 0.992 79 E CA 1.209 57.588 56.400 -0.034 0.000 0.804 79 E CB -0.118 29.548 29.700 -0.056 0.000 0.741 79 E HN 0.310 nan 8.360 nan 0.000 0.458 80 I N 0.709 121.256 120.570 -0.039 0.000 2.252 80 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 80 I C 2.503 178.603 176.117 -0.027 0.000 1.102 80 I CA 0.951 62.228 61.300 -0.038 0.000 1.385 80 I CB -0.122 37.855 38.000 -0.039 0.000 1.064 80 I HN 0.024 nan 8.210 nan 0.000 0.414 81 K N 0.422 120.812 120.400 -0.018 0.000 2.211 81 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 81 K C 2.215 178.811 176.600 -0.007 0.000 1.050 81 K CA 0.892 57.174 56.287 -0.010 0.000 0.945 81 K CB -0.015 32.483 32.500 -0.003 0.000 0.732 81 K HN 0.339 nan 8.250 nan 0.000 0.451 82 R N 0.082 120.576 120.500 -0.010 0.000 2.057 82 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 82 R C 2.306 178.599 176.300 -0.012 0.000 1.136 82 R CA 0.911 57.007 56.100 -0.007 0.000 0.952 82 R CB -0.519 29.777 30.300 -0.007 0.000 0.848 82 R HN 0.005 nan 8.270 nan 0.000 0.430 83 V N 0.768 120.669 119.914 -0.021 0.000 2.649 83 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 83 V C 2.243 178.319 176.094 -0.030 0.000 1.054 83 V CA 0.866 63.150 62.300 -0.026 0.000 1.073 83 V CB 0.250 32.051 31.823 -0.036 0.000 0.699 83 V HN 0.045 nan 8.190 nan 0.000 0.463 84 V N 1.113 121.008 119.914 -0.031 0.000 2.255 84 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 84 V C 0.072 176.152 176.094 -0.024 0.000 1.051 84 V CA 2.813 65.093 62.300 -0.033 0.000 1.018 84 V CB -1.684 30.120 31.823 -0.032 0.000 0.641 84 V HN 0.507 nan 8.190 nan 0.000 0.445 85 P HA -0.163 nan 4.420 nan 0.000 0.216 85 P C 1.943 179.239 177.300 -0.007 0.000 1.150 85 P CA 1.640 64.737 63.100 -0.004 0.000 0.837 85 P CB -0.122 31.581 31.700 0.003 0.000 0.786 86 M N -1.732 117.861 119.600 -0.012 0.000 2.099 86 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 86 M C 2.228 178.518 176.300 -0.016 0.000 1.067 86 M CA 1.748 57.041 55.300 -0.013 0.000 1.124 86 M CB -1.168 31.423 32.600 -0.014 0.000 1.353 86 M HN -0.060 nan 8.290 nan 0.000 0.410 87 I N 0.526 121.081 120.570 -0.025 0.000 2.163 87 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 87 I C 2.669 178.771 176.117 -0.025 0.000 1.085 87 I CA 1.573 62.853 61.300 -0.034 0.000 1.347 87 I CB -0.476 37.491 38.000 -0.056 0.000 1.044 87 I HN 0.401 nan 8.210 nan 0.000 0.408 88 Q N 0.393 120.181 119.800 -0.021 0.000 2.061 88 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 88 Q C 2.438 178.442 176.000 0.006 0.000 0.984 88 Q CA 1.960 57.757 55.803 -0.009 0.000 0.846 88 Q CB -0.344 28.391 28.738 -0.005 0.000 0.902 88 Q HN 0.623 nan 8.270 nan 0.000 0.421 89 A N 0.196 123.021 122.820 0.008 0.000 1.872 89 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 89 A C 2.332 179.926 177.584 0.018 0.000 1.187 89 A CA 1.170 53.217 52.037 0.016 0.000 0.614 89 A CB -0.583 18.425 19.000 0.013 0.000 0.826 89 A HN 0.203 nan 8.150 nan 0.000 0.442 90 V N 0.982 120.901 119.914 0.009 0.000 2.358 90 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 90 V C 2.988 179.100 176.094 0.030 0.000 1.047 90 V CA 2.327 64.633 62.300 0.010 0.000 1.035 90 V CB -0.793 31.027 31.823 -0.004 0.000 0.658 90 V HN 0.808 nan 8.190 nan 0.000 0.452 91 S N -0.255 115.468 115.700 0.037 0.000 2.423 91 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 91 S C 1.997 176.655 174.600 0.096 0.000 1.014 91 S CA 1.540 59.789 58.200 0.081 0.000 0.965 91 S CB -0.307 62.920 63.200 0.047 0.000 0.785 91 S HN 0.616 nan 8.310 nan 0.000 0.495 92 K N 0.819 121.255 120.400 0.061 0.000 2.186 92 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 92 K C 1.706 178.342 176.600 0.059 0.000 1.052 92 K CA 1.083 57.406 56.287 0.059 0.000 0.965 92 K CB -0.017 32.508 32.500 0.041 0.000 0.746 92 K HN 0.489 nan 8.250 nan 0.000 0.457 93 E N -0.114 120.116 120.200 0.050 0.000 2.476 93 E HA 0.068 4.418 4.350 -0.000 0.000 0.199 93 E C -0.850 175.773 176.600 0.039 0.000 1.021 93 E CA -0.080 56.346 56.400 0.042 0.000 0.907 93 E CB 1.317 31.037 29.700 0.034 0.000 0.974 93 E HN -0.062 nan 8.360 nan 0.000 0.489 94 V N 2.235 122.175 119.914 0.043 0.000 2.524 94 V HA 0.179 4.299 4.120 -0.000 0.000 0.297 94 V C -0.512 175.603 176.094 0.036 0.000 1.035 94 V CA -0.966 61.347 62.300 0.022 0.000 0.867 94 V CB 1.724 33.541 31.823 -0.010 0.000 1.004 94 V HN -0.066 nan 8.190 nan 0.000 0.426 95 K N 4.800 125.224 120.400 0.040 0.000 2.142 95 K HA 0.600 4.920 4.320 -0.000 0.000 0.250 95 K C -1.014 175.480 176.600 -0.176 0.000 1.148 95 K CA -0.213 56.131 56.287 0.095 0.000 1.040 95 K CB 0.202 32.801 32.500 0.165 0.000 1.569 95 K HN 0.386 nan 8.250 nan 0.000 0.361 96 L N 2.587 123.521 121.223 -0.482 0.000 2.556 96 L HA 0.374 4.714 4.340 -0.000 0.000 0.257 96 L C -2.617 173.782 176.870 -0.786 0.000 0.955 96 L CA -2.055 52.373 54.840 -0.687 0.000 0.850 96 L CB 2.408 44.298 42.059 -0.282 0.000 1.398 96 L HN 0.152 nan 8.230 nan 0.000 0.412 97 P HA 0.347 nan 4.420 nan 0.000 0.271 97 P C -0.738 176.583 177.300 0.035 0.000 1.216 97 P CA 0.120 63.009 63.100 -0.351 0.000 0.776 97 P CB 0.551 32.087 31.700 -0.275 0.000 0.881 98 I N 1.824 122.625 120.570 0.385 0.000 2.412 98 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 98 I C 0.652 176.831 176.117 0.104 0.000 0.987 98 I CA -0.255 61.132 61.300 0.144 0.000 1.180 98 I CB 1.553 39.595 38.000 0.070 0.000 1.340 98 I HN 0.316 nan 8.210 nan 0.000 0.455 99 S N 6.203 121.916 115.700 0.021 0.000 2.549 99 S HA 0.701 5.171 4.470 -0.000 0.000 0.297 99 S C -0.663 173.918 174.600 -0.031 0.000 1.115 99 S CA -0.742 57.452 58.200 -0.011 0.000 1.059 99 S CB 1.963 65.137 63.200 -0.044 0.000 1.046 99 S HN 0.467 nan 8.310 nan 0.000 0.506 100 I N 1.863 122.409 120.570 -0.041 0.000 2.330 100 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 100 I C -0.726 175.365 176.117 -0.043 0.000 1.001 100 I CA -0.613 60.658 61.300 -0.048 0.000 1.193 100 I CB 1.147 39.108 38.000 -0.064 0.000 1.345 100 I HN 0.765 nan 8.210 nan 0.000 0.461 101 D N 5.927 126.306 120.400 -0.035 0.000 2.508 101 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 101 D C -0.692 175.598 176.300 -0.017 0.000 1.171 101 D CA 0.391 54.380 54.000 -0.019 0.000 1.006 101 D CB 0.022 40.819 40.800 -0.005 0.000 1.073 101 D HN 0.613 nan 8.370 nan 0.000 0.513 102 T N 2.008 116.547 114.554 -0.025 0.000 2.894 102 T HA 0.296 4.646 4.350 -0.000 0.000 0.309 102 T C -0.043 174.660 174.700 0.005 0.000 1.208 102 T CA -0.680 61.375 62.100 -0.074 0.000 1.016 102 T CB 0.634 69.422 68.868 -0.133 0.000 1.192 102 T HN 0.233 nan 8.240 nan 0.000 0.491 103 Y N 0.876 121.214 120.300 0.063 0.000 2.555 103 Y HA 0.610 5.160 4.550 -0.000 0.000 0.259 103 Y C 0.271 176.199 175.900 0.046 0.000 1.179 103 Y CA -0.841 57.312 58.100 0.088 0.000 1.230 103 Y CB -0.100 38.495 38.460 0.226 0.000 1.146 103 Y HN 0.208 nan 8.280 nan 0.000 0.526 104 K N 0.822 121.087 120.400 -0.225 0.000 2.206 104 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 104 K C 0.750 177.308 176.600 -0.069 0.000 0.967 104 K CA -0.006 56.188 56.287 -0.154 0.000 0.844 104 K CB 1.847 34.188 32.500 -0.265 0.000 1.099 104 K HN 0.194 nan 8.250 nan 0.000 0.441 105 A N 2.399 125.206 122.820 -0.022 0.000 1.877 105 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 105 A C 2.048 179.619 177.584 -0.021 0.000 1.186 105 A CA 1.782 53.815 52.037 -0.006 0.000 0.620 105 A CB -0.326 18.681 19.000 0.012 0.000 0.822 105 A HN 0.838 nan 8.150 nan 0.000 0.443 106 E N -0.119 120.061 120.200 -0.033 0.000 2.072 106 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 106 E C 1.857 178.424 176.600 -0.056 0.000 0.985 106 E CA 1.420 57.798 56.400 -0.036 0.000 0.801 106 E CB -0.394 29.285 29.700 -0.035 0.000 0.750 106 E HN 0.258 nan 8.360 nan 0.000 0.452 107 V N 0.884 120.752 119.914 -0.076 0.000 2.343 107 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 107 V C 2.380 178.420 176.094 -0.090 0.000 1.051 107 V CA 1.890 64.136 62.300 -0.090 0.000 1.036 107 V CB -1.071 30.680 31.823 -0.120 0.000 0.654 107 V HN 0.432 nan 8.190 nan 0.000 0.451 108 A N -0.176 122.595 122.820 -0.082 0.000 1.877 108 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 108 A C 2.346 179.854 177.584 -0.126 0.000 1.186 108 A CA 2.241 54.228 52.037 -0.084 0.000 0.620 108 A CB -0.536 18.436 19.000 -0.046 0.000 0.822 108 A HN 0.528 nan 8.150 nan 0.000 0.443 109 K N -0.618 119.721 120.400 -0.102 0.000 2.001 109 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 109 K C 2.258 178.738 176.600 -0.199 0.000 1.050 109 K CA 1.891 58.090 56.287 -0.147 0.000 0.934 109 K CB -0.261 32.228 32.500 -0.018 0.000 0.718 109 K HN 0.540 nan 8.250 nan 0.000 0.443 110 Q N -0.149 119.580 119.800 -0.119 0.000 2.084 110 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 110 Q C 2.188 178.110 176.000 -0.129 0.000 0.978 110 Q CA 1.475 57.215 55.803 -0.105 0.000 0.844 110 Q CB -0.367 28.329 28.738 -0.070 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.426 111 A N 1.169 123.910 122.820 -0.132 0.000 1.908 111 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 111 A C 2.170 179.649 177.584 -0.175 0.000 1.181 111 A CA 1.274 53.233 52.037 -0.130 0.000 0.627 111 A CB -0.663 18.269 19.000 -0.112 0.000 0.818 111 A HN 0.305 nan 8.150 nan 0.000 0.445 112 I N -0.532 119.888 120.570 -0.250 0.000 2.353 112 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 112 I C 2.337 178.277 176.117 -0.294 0.000 1.119 112 I CA 1.026 62.132 61.300 -0.323 0.000 1.417 112 I CB -0.334 37.347 38.000 -0.533 0.000 1.078 112 I HN 0.323 nan 8.210 nan 0.000 0.421 113 E N 1.072 121.103 120.200 -0.282 0.000 2.153 113 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 113 E C 2.228 178.768 176.600 -0.099 0.000 0.988 113 E CA 1.420 57.733 56.400 -0.145 0.000 0.811 113 E CB -0.147 29.500 29.700 -0.088 0.000 0.746 113 E HN 0.509 nan 8.360 nan 0.000 0.466 114 A N -0.059 122.694 122.820 -0.112 0.000 2.119 114 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 114 A C 1.812 179.339 177.584 -0.095 0.000 1.152 114 A CA 1.395 53.382 52.037 -0.083 0.000 0.708 114 A CB 0.116 19.070 19.000 -0.076 0.000 0.805 114 A HN 0.354 nan 8.150 nan 0.000 0.460 115 G N -2.588 106.125 108.800 -0.145 0.000 2.485 115 G HA2 0.245 4.205 3.960 -0.000 0.000 0.181 115 G HA3 0.245 4.205 3.960 -0.000 0.000 0.181 115 G C 0.426 175.095 174.900 -0.386 0.000 0.999 115 G CA -0.010 44.969 45.100 -0.202 0.000 0.721 115 G HN 1.348 nan 8.290 nan 0.000 0.486 116 A N -0.004 122.645 122.820 -0.284 0.000 2.531 116 A HA 0.569 4.889 4.320 -0.000 0.000 0.236 116 A C 0.741 178.144 177.584 -0.302 0.000 1.062 116 A CA 1.315 53.191 52.037 -0.268 0.000 0.760 116 A CB 0.063 18.975 19.000 -0.146 0.000 0.995 116 A HN 0.616 nan 8.150 nan 0.000 0.501 117 H N 0.698 119.775 119.070 0.012 0.000 2.750 117 H HA 0.441 4.997 4.556 -0.000 0.000 0.263 117 H C -0.346 174.995 175.328 0.020 0.000 0.964 117 H CA 0.291 56.363 56.048 0.040 0.000 1.205 117 H CB 0.470 30.290 29.762 0.097 0.000 1.454 117 H HN 0.517 nan 8.280 nan 0.000 0.503 118 I N 1.019 121.650 120.570 0.101 0.000 2.722 118 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 118 I C -1.080 175.031 176.117 -0.010 0.000 1.161 118 I CA -0.777 60.546 61.300 0.038 0.000 1.032 118 I CB 3.141 41.148 38.000 0.010 0.000 1.244 118 I HN -0.055 nan 8.210 nan 0.000 0.421 119 I N 4.427 124.984 120.570 -0.022 0.000 2.385 119 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 119 I C -0.254 175.831 176.117 -0.054 0.000 0.988 119 I CA -0.378 60.901 61.300 -0.033 0.000 1.265 119 I CB 1.299 39.289 38.000 -0.017 0.000 1.388 119 I HN 0.458 nan 8.210 nan 0.000 0.480 120 N N 4.513 123.182 118.700 -0.053 0.000 2.626 120 N HA 0.178 4.918 4.740 -0.000 0.000 0.249 120 N C -1.448 174.038 175.510 -0.040 0.000 1.021 120 N CA -0.422 52.588 53.050 -0.068 0.000 0.886 120 N CB 0.694 39.137 38.487 -0.074 0.000 1.149 120 N HN 0.408 nan 8.380 nan 0.000 0.517 121 D N 3.152 123.528 120.400 -0.040 0.000 2.427 121 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 121 D C 1.479 177.737 176.300 -0.070 0.000 1.076 121 D CA -0.592 53.416 54.000 0.012 0.000 0.849 121 D CB 0.676 41.502 40.800 0.044 0.000 1.052 121 D HN 0.618 nan 8.370 nan 0.000 0.515 122 I N -0.168 120.332 120.570 -0.117 0.000 3.176 122 I HA 0.134 4.304 4.170 -0.000 0.000 0.275 122 I C 0.650 176.385 176.117 -0.637 0.000 1.298 122 I CA 0.279 61.307 61.300 -0.453 0.000 1.445 122 I CB -0.114 37.529 38.000 -0.596 0.000 1.075 122 I HN 0.230 nan 8.210 nan 0.000 0.482 123 W N 1.825 123.018 121.300 -0.178 0.000 3.005 123 W HA 0.482 5.142 4.660 -0.000 0.000 0.374 123 W C 1.597 178.042 176.519 -0.123 0.000 1.076 123 W CA 0.102 57.334 57.345 -0.190 0.000 1.794 123 W CB 0.635 29.961 29.460 -0.223 0.000 1.113 123 W HN 0.240 nan 8.180 nan 0.000 0.584 124 G N 1.553 110.375 108.800 0.037 0.000 2.356 124 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.296 124 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.296 124 G C 1.024 175.953 174.900 0.049 0.000 1.022 124 G CA 0.304 45.410 45.100 0.010 0.000 0.961 124 G HN 1.167 nan 8.290 nan 0.000 0.510 125 A N -2.005 120.862 122.820 0.079 0.000 2.945 125 A HA -0.281 4.039 4.320 -0.000 0.000 0.263 125 A C 1.820 179.445 177.584 0.069 0.000 1.293 125 A CA 2.575 54.655 52.037 0.071 0.000 0.944 125 A CB -1.688 17.335 19.000 0.038 0.000 1.093 125 A HN 0.997 nan 8.150 nan 0.000 0.786 126 K N -0.918 119.538 120.400 0.093 0.000 2.314 126 K HA 0.342 4.662 4.320 -0.000 0.000 0.198 126 K C 2.257 178.839 176.600 -0.029 0.000 1.045 126 K CA 0.856 57.173 56.287 0.051 0.000 0.988 126 K CB -0.079 32.470 32.500 0.083 0.000 0.783 126 K HN 0.737 nan 8.250 nan 0.000 0.484 127 A N 1.481 124.281 122.820 -0.034 0.000 1.930 127 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 127 A C 0.641 178.202 177.584 -0.038 0.000 1.176 127 A CA 0.942 52.867 52.037 -0.188 0.000 0.632 127 A CB 0.202 19.022 19.000 -0.300 0.000 0.819 127 A HN 0.171 nan 8.150 nan 0.000 0.445 128 E N -1.197 119.031 120.200 0.047 0.000 2.908 128 E HA 0.181 4.531 4.350 -0.000 0.000 0.291 128 E C -2.329 174.297 176.600 0.044 0.000 1.154 128 E CA -1.580 54.849 56.400 0.048 0.000 0.784 128 E CB 1.514 31.261 29.700 0.077 0.000 1.500 128 E HN 0.111 nan 8.360 nan 0.000 0.382 129 P HA -0.253 nan 4.420 nan 0.000 0.217 129 P C 0.956 178.274 177.300 0.030 0.000 1.151 129 P CA 1.275 64.391 63.100 0.027 0.000 0.849 129 P CB 0.231 31.941 31.700 0.017 0.000 0.787 130 K N -0.854 119.562 120.400 0.026 0.000 2.286 130 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 130 K C 2.077 178.701 176.600 0.039 0.000 1.045 130 K CA 0.906 57.210 56.287 0.028 0.000 0.935 130 K CB -0.778 31.733 32.500 0.020 0.000 0.737 130 K HN 0.263 nan 8.250 nan 0.000 0.460 131 I N 1.056 121.652 120.570 0.042 0.000 2.264 131 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 131 I C 2.254 178.403 176.117 0.053 0.000 1.111 131 I CA 1.013 62.341 61.300 0.047 0.000 1.382 131 I CB -0.100 37.930 38.000 0.050 0.000 1.060 131 I HN 0.136 nan 8.210 nan 0.000 0.418 132 A N 0.200 123.048 122.820 0.046 0.000 1.902 132 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 132 A C 2.107 179.724 177.584 0.056 0.000 1.181 132 A CA 1.713 53.775 52.037 0.043 0.000 0.623 132 A CB -0.616 18.403 19.000 0.031 0.000 0.818 132 A HN 0.534 nan 8.150 nan 0.000 0.443 133 E N -0.318 119.915 120.200 0.055 0.000 2.085 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 133 E C 1.994 178.657 176.600 0.105 0.000 0.994 133 E CA 1.396 57.834 56.400 0.064 0.000 0.801 133 E CB -0.348 29.379 29.700 0.045 0.000 0.743 133 E HN 0.409 nan 8.360 nan 0.000 0.453 134 V N 1.452 121.439 119.914 0.123 0.000 2.255 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 134 V C 2.375 178.639 176.094 0.283 0.000 1.051 134 V CA 1.973 64.405 62.300 0.221 0.000 1.018 134 V CB -0.798 31.128 31.823 0.171 0.000 0.641 134 V HN 0.343 nan 8.190 nan 0.000 0.445 135 A N -0.088 122.832 122.820 0.168 0.000 1.908 135 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 135 A C 2.427 180.089 177.584 0.130 0.000 1.181 135 A CA 2.296 54.418 52.037 0.142 0.000 0.627 135 A CB -0.869 18.175 19.000 0.073 0.000 0.818 135 A HN 0.602 nan 8.150 nan 0.000 0.445 136 A N -1.027 121.851 122.820 0.096 0.000 1.902 136 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 136 A C 2.019 179.620 177.584 0.028 0.000 1.181 136 A CA 2.166 54.235 52.037 0.054 0.000 0.623 136 A CB -0.878 18.148 19.000 0.044 0.000 0.818 136 A HN 0.805 nan 8.150 nan 0.000 0.443 137 H N -2.014 117.039 119.070 -0.028 0.000 2.293 137 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 137 H C 1.534 176.720 175.328 -0.236 0.000 1.082 137 H CA 2.220 58.163 56.048 -0.173 0.000 1.308 137 H CB -0.294 29.280 29.762 -0.314 0.000 1.375 137 H HN 0.528 nan 8.280 nan 0.000 0.495 138 Y N 0.114 120.459 120.300 0.075 0.000 2.578 138 Y HA 0.038 4.588 4.550 0.000 0.000 0.297 138 Y C 0.599 176.492 175.900 -0.012 0.000 1.176 138 Y CA 0.840 58.963 58.100 0.038 0.000 1.315 138 Y CB -0.036 38.483 38.460 0.099 0.000 1.031 138 Y HN 0.353 nan 8.280 nan 0.000 0.524 139 D N 0.029 120.473 120.400 0.075 0.000 2.718 139 D HA -0.146 4.494 4.640 -0.000 0.000 0.242 139 D C -0.912 175.436 176.300 0.079 0.000 1.123 139 D CA 0.733 54.757 54.000 0.040 0.000 0.690 139 D CB -1.032 39.761 40.800 -0.011 0.000 1.059 139 D HN 0.138 nan 8.370 nan 0.000 0.429 140 V N -2.791 117.184 119.914 0.101 0.000 2.815 140 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 140 V C -2.362 173.769 176.094 0.061 0.000 1.064 140 V CA -2.164 60.193 62.300 0.094 0.000 0.952 140 V CB 1.994 33.881 31.823 0.107 0.000 1.020 140 V HN -0.032 nan 8.190 nan 0.000 0.439 141 P HA 0.382 nan 4.420 nan 0.000 0.268 141 P C -0.666 176.629 177.300 -0.008 0.000 1.204 141 P CA 0.285 63.398 63.100 0.023 0.000 0.768 141 P CB 0.504 32.218 31.700 0.024 0.000 0.842 142 I N 3.112 123.661 120.570 -0.034 0.000 2.498 142 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 142 I C -0.948 175.110 176.117 -0.098 0.000 1.032 142 I CA -1.202 60.066 61.300 -0.054 0.000 1.073 142 I CB 1.200 39.181 38.000 -0.032 0.000 1.251 142 I HN 0.140 nan 8.210 nan 0.000 0.426 143 I N 7.936 128.435 120.570 -0.119 0.000 2.352 143 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 143 I C -0.618 175.426 176.117 -0.122 0.000 1.036 143 I CA -0.251 60.959 61.300 -0.150 0.000 1.336 143 I CB 0.847 38.737 38.000 -0.184 0.000 1.407 143 I HN 0.388 nan 8.210 nan 0.000 0.497 144 L N 7.540 128.686 121.223 -0.129 0.000 2.264 144 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 144 L C -0.090 176.711 176.870 -0.114 0.000 1.039 144 L CA -0.189 54.585 54.840 -0.110 0.000 0.829 144 L CB 0.956 42.945 42.059 -0.116 0.000 1.211 144 L HN 0.630 nan 8.230 nan 0.000 0.427 145 M N 3.317 122.832 119.600 -0.142 0.000 2.277 145 M HA 0.252 4.732 4.480 -0.000 0.000 0.350 145 M C 0.104 176.310 176.300 -0.156 0.000 1.180 145 M CA -0.490 54.703 55.300 -0.179 0.000 1.103 145 M CB 1.125 33.535 32.600 -0.317 0.000 1.577 145 M HN 0.565 nan 8.290 nan 0.000 0.459 146 H N 4.512 123.474 119.070 -0.180 0.000 2.886 146 H HA 0.159 4.715 4.556 -0.000 0.000 0.329 146 H C -1.360 173.837 175.328 -0.217 0.000 1.044 146 H CA 0.621 56.588 56.048 -0.135 0.000 1.456 146 H CB 0.560 30.282 29.762 -0.067 0.000 1.464 146 H HN 0.660 nan 8.280 nan 0.000 0.573 147 N N 2.929 121.109 118.700 -0.866 0.000 2.935 147 N HA 0.239 4.979 4.740 -0.000 0.000 0.248 147 N C -1.642 173.595 175.510 -0.455 0.000 1.276 147 N CA -0.646 51.941 53.050 -0.771 0.000 0.906 147 N CB 1.831 39.684 38.487 -1.056 0.000 1.564 147 N HN 0.878 nan 8.380 nan 0.000 0.500 148 R N -0.878 119.482 120.500 -0.233 0.000 2.741 148 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 148 R C -0.892 175.539 176.300 0.217 0.000 1.029 148 R CA -0.730 55.430 56.100 0.101 0.000 0.880 148 R CB 0.093 30.379 30.300 -0.023 0.000 1.264 148 R HN 0.346 nan 8.270 nan 0.000 0.465 149 D N -0.247 120.272 120.400 0.199 0.000 2.336 149 D HA 0.087 4.727 4.640 -0.000 0.000 0.228 149 D C -0.680 175.653 176.300 0.055 0.000 1.120 149 D CA -0.110 53.986 54.000 0.161 0.000 0.839 149 D CB -0.467 40.373 40.800 0.067 0.000 0.932 149 D HN 0.606 nan 8.370 nan 0.000 0.509 150 N N -1.991 116.710 118.700 0.002 0.000 2.823 150 N HA 0.323 5.063 4.740 -0.000 0.000 0.251 150 N C -0.736 174.702 175.510 -0.121 0.000 1.392 150 N CA -0.882 52.138 53.050 -0.051 0.000 0.864 150 N CB 0.949 39.389 38.487 -0.078 0.000 1.481 150 N HN -0.134 nan 8.380 nan 0.000 0.508 151 M N 0.016 119.561 119.600 -0.093 0.000 2.673 151 M HA 0.298 4.778 4.480 -0.000 0.000 0.334 151 M C -0.733 175.483 176.300 -0.140 0.000 1.211 151 M CA -0.238 55.023 55.300 -0.066 0.000 0.962 151 M CB -0.375 32.295 32.600 0.117 0.000 1.343 151 M HN 0.451 nan 8.290 nan 0.000 0.511 152 N N 0.759 119.295 118.700 -0.273 0.000 2.868 152 N HA 0.205 4.945 4.740 -0.000 0.000 0.252 152 N C -1.452 173.923 175.510 -0.224 0.000 1.130 152 N CA -0.174 52.784 53.050 -0.154 0.000 1.026 152 N CB 0.283 38.712 38.487 -0.095 0.000 1.335 152 N HN 0.216 nan 8.380 nan 0.000 0.516 153 Y N 0.210 120.530 120.300 0.033 0.000 2.334 153 Y HA 0.273 4.823 4.550 -0.000 0.000 0.328 153 Y C 1.580 177.495 175.900 0.025 0.000 1.130 153 Y CA -0.828 57.292 58.100 0.034 0.000 1.163 153 Y CB 1.481 39.960 38.460 0.032 0.000 1.207 153 Y HN 0.294 nan 8.280 nan 0.000 0.471 154 R N 1.814 122.420 120.500 0.176 0.000 2.057 154 R HA 0.027 4.367 4.340 -0.000 0.000 0.224 154 R C -0.294 176.069 176.300 0.104 0.000 1.136 154 R CA 1.003 57.168 56.100 0.109 0.000 0.968 154 R CB 0.136 30.482 30.300 0.077 0.000 0.863 154 R HN 0.851 nan 8.270 nan 0.000 0.433 155 N N 0.457 119.224 118.700 0.112 0.000 2.558 155 N HA 0.032 4.772 4.740 -0.000 0.000 0.285 155 N C 0.347 175.882 175.510 0.042 0.000 1.112 155 N CA -0.329 52.757 53.050 0.060 0.000 0.857 155 N CB 1.362 39.873 38.487 0.041 0.000 1.376 155 N HN 0.069 nan 8.380 nan 0.000 0.526 156 L N 4.417 125.609 121.223 -0.052 0.000 1.991 156 L HA -0.240 4.100 4.340 -0.000 0.000 0.221 156 L C 1.790 178.538 176.870 -0.204 0.000 1.079 156 L CA 2.089 56.760 54.840 -0.282 0.000 0.778 156 L CB -0.291 41.548 42.059 -0.366 0.000 0.893 156 L HN 0.748 nan 8.230 nan 0.000 0.437 157 M N -1.187 118.334 119.600 -0.131 0.000 2.200 157 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 157 M C 2.424 178.690 176.300 -0.056 0.000 1.066 157 M CA 1.649 56.884 55.300 -0.109 0.000 1.127 157 M CB -1.724 30.831 32.600 -0.074 0.000 1.379 157 M HN 0.466 nan 8.290 nan 0.000 0.420 158 A N 0.644 123.457 122.820 -0.012 0.000 1.902 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 158 A C 1.876 179.491 177.584 0.051 0.000 1.181 158 A CA 1.978 54.032 52.037 0.028 0.000 0.623 158 A CB -0.670 18.353 19.000 0.038 0.000 0.818 158 A HN 0.403 nan 8.150 nan 0.000 0.443 159 D N -0.428 120.016 120.400 0.074 0.000 2.149 159 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 159 D C 2.078 178.436 176.300 0.098 0.000 0.972 159 D CA 1.225 55.311 54.000 0.144 0.000 0.835 159 D CB -0.383 40.600 40.800 0.305 0.000 0.966 159 D HN 0.498 nan 8.370 nan 0.000 0.476 160 M N 0.072 119.624 119.600 -0.079 0.000 2.117 160 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 160 M C 2.287 178.481 176.300 -0.177 0.000 1.065 160 M CA 1.195 56.241 55.300 -0.423 0.000 1.114 160 M CB -0.213 32.016 32.600 -0.618 0.000 1.361 160 M HN -0.021 nan 8.290 nan 0.000 0.408 161 I N 0.147 120.678 120.570 -0.065 0.000 2.252 161 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 161 I C 2.786 178.978 176.117 0.126 0.000 1.102 161 I CA 1.022 62.331 61.300 0.014 0.000 1.385 161 I CB -0.555 37.476 38.000 0.052 0.000 1.064 161 I HN 0.252 nan 8.210 nan 0.000 0.414 162 A N 0.758 123.668 122.820 0.149 0.000 1.873 162 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 162 A C 1.988 179.684 177.584 0.187 0.000 1.193 162 A CA 2.399 54.548 52.037 0.188 0.000 0.629 162 A CB -0.752 18.330 19.000 0.136 0.000 0.826 162 A HN 0.360 nan 8.150 nan 0.000 0.447 163 D N -0.245 120.256 120.400 0.168 0.000 2.144 163 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 163 D C 1.978 178.384 176.300 0.176 0.000 0.984 163 D CA 0.969 55.094 54.000 0.209 0.000 0.834 163 D CB -0.323 40.702 40.800 0.376 0.000 0.955 163 D HN 0.461 nan 8.370 nan 0.000 0.465 164 L N -0.447 120.848 121.223 0.119 0.000 2.046 164 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 164 L C 2.415 179.270 176.870 -0.026 0.000 1.077 164 L CA 1.018 55.866 54.840 0.014 0.000 0.747 164 L CB -0.463 41.548 42.059 -0.080 0.000 0.896 164 L HN 0.086 nan 8.230 nan 0.000 0.432 165 Y N 0.444 120.781 120.300 0.061 0.000 2.207 165 Y HA -0.320 4.230 4.550 -0.000 0.000 0.287 165 Y C 2.458 178.385 175.900 0.045 0.000 1.156 165 Y CA 1.280 59.414 58.100 0.057 0.000 1.182 165 Y CB -0.055 38.444 38.460 0.066 0.000 0.979 165 Y HN 0.274 nan 8.280 nan 0.000 0.521 166 D N -0.888 119.638 120.400 0.210 0.000 2.144 166 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 166 D C 2.232 178.590 176.300 0.097 0.000 0.984 166 D CA 1.521 55.604 54.000 0.138 0.000 0.834 166 D CB -0.308 40.559 40.800 0.112 0.000 0.955 166 D HN 0.209 nan 8.370 nan 0.000 0.465 167 S N 0.230 115.973 115.700 0.071 0.000 2.383 167 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 167 S C 2.186 176.789 174.600 0.004 0.000 1.026 167 S CA 0.414 58.630 58.200 0.028 0.000 0.981 167 S CB -0.042 63.157 63.200 -0.002 0.000 0.818 167 S HN 0.262 nan 8.310 nan 0.000 0.472 168 I N 1.268 121.837 120.570 -0.002 0.000 2.202 168 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 168 I C 2.471 178.627 176.117 0.063 0.000 1.091 168 I CA 1.163 62.450 61.300 -0.022 0.000 1.368 168 I CB -0.222 37.762 38.000 -0.026 0.000 1.058 168 I HN 0.168 nan 8.210 nan 0.000 0.410 169 K N 1.461 121.938 120.400 0.127 0.000 2.152 169 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 169 K C 1.832 178.469 176.600 0.061 0.000 1.048 169 K CA 1.562 57.910 56.287 0.102 0.000 0.933 169 K CB -0.235 32.325 32.500 0.101 0.000 0.721 169 K HN 0.281 nan 8.250 nan 0.000 0.447 170 I N -0.030 120.570 120.570 0.050 0.000 2.286 170 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 170 I C 2.274 178.408 176.117 0.027 0.000 1.104 170 I CA 1.014 62.335 61.300 0.036 0.000 1.397 170 I CB -0.344 37.676 38.000 0.033 0.000 1.072 170 I HN 0.241 nan 8.210 nan 0.000 0.417 171 A N 0.913 123.742 122.820 0.015 0.000 1.877 171 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 171 A C 2.314 179.908 177.584 0.016 0.000 1.186 171 A CA 1.653 53.692 52.037 0.004 0.000 0.620 171 A CB -0.422 18.559 19.000 -0.033 0.000 0.822 171 A HN 0.311 nan 8.150 nan 0.000 0.443 172 K N -0.674 119.743 120.400 0.028 0.000 2.155 172 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 172 K C 1.310 177.932 176.600 0.037 0.000 1.052 172 K CA 1.211 57.523 56.287 0.041 0.000 0.948 172 K CB -0.193 32.348 32.500 0.068 0.000 0.728 172 K HN 0.340 nan 8.250 nan 0.000 0.448 173 D N 0.847 121.269 120.400 0.036 0.000 2.178 173 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 173 D C 1.459 177.774 176.300 0.026 0.000 0.974 173 D CA 0.856 54.874 54.000 0.030 0.000 0.841 173 D CB 0.035 40.852 40.800 0.029 0.000 0.953 173 D HN 0.181 nan 8.370 nan 0.000 0.478 174 A N -0.730 122.106 122.820 0.026 0.000 2.251 174 A HA 0.449 4.769 4.320 -0.000 0.000 0.209 174 A C 1.686 179.285 177.584 0.026 0.000 1.187 174 A CA 1.027 53.080 52.037 0.026 0.000 0.823 174 A CB -0.005 19.013 19.000 0.029 0.000 0.846 174 A HN 0.243 nan 8.150 nan 0.000 0.486 175 G N -1.754 107.060 108.800 0.023 0.000 2.179 175 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 175 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 175 G C 0.154 175.064 174.900 0.017 0.000 0.990 175 G CA -0.075 45.036 45.100 0.018 0.000 0.646 175 G HN 0.678 nan 8.290 nan 0.000 0.517 176 V N 2.298 122.224 119.914 0.020 0.000 2.585 176 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 176 V C 1.324 177.429 176.094 0.020 0.000 1.035 176 V CA 0.152 62.462 62.300 0.016 0.000 1.084 176 V CB 0.660 32.488 31.823 0.008 0.000 0.953 176 V HN 0.409 nan 8.190 nan 0.000 0.483 177 R N 3.379 123.888 120.500 0.014 0.000 2.490 177 R HA 0.179 4.519 4.340 -0.000 0.000 0.278 177 R C 0.741 177.063 176.300 0.037 0.000 1.069 177 R CA -0.737 55.372 56.100 0.015 0.000 1.080 177 R CB 0.619 30.912 30.300 -0.011 0.000 1.030 177 R HN 0.661 nan 8.270 nan 0.000 0.491 178 D N 2.143 122.589 120.400 0.078 0.000 2.158 178 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 178 D C 1.134 177.517 176.300 0.138 0.000 0.995 178 D CA 1.735 55.867 54.000 0.220 0.000 0.846 178 D CB 0.232 41.153 40.800 0.202 0.000 0.941 178 D HN 0.566 nan 8.370 nan 0.000 0.456 179 E N 0.144 120.278 120.200 -0.110 0.000 2.333 179 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 179 E C 0.956 177.560 176.600 0.006 0.000 1.007 179 E CA 0.487 56.695 56.400 -0.321 0.000 0.845 179 E CB -0.110 29.285 29.700 -0.508 0.000 0.766 179 E HN 0.331 nan 8.360 nan 0.000 0.507 180 N N -0.471 118.244 118.700 0.024 0.000 2.235 180 N HA 0.183 4.923 4.740 -0.000 0.000 0.209 180 N C -0.637 174.880 175.510 0.013 0.000 1.122 180 N CA -0.168 52.906 53.050 0.039 0.000 0.845 180 N CB 0.664 39.165 38.487 0.023 0.000 1.004 180 N HN 0.023 nan 8.380 nan 0.000 0.499 181 I N 1.569 122.151 120.570 0.021 0.000 2.354 181 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 181 I C -0.616 175.465 176.117 -0.060 0.000 0.989 181 I CA -0.531 60.700 61.300 -0.116 0.000 1.188 181 I CB 1.427 39.194 38.000 -0.389 0.000 1.342 181 I HN -0.143 nan 8.210 nan 0.000 0.457 182 I N 6.578 127.080 120.570 -0.113 0.000 2.646 182 I HA 0.404 4.574 4.170 -0.000 0.000 0.299 182 I C -0.829 175.212 176.117 -0.126 0.000 1.036 182 I CA -0.737 60.511 61.300 -0.087 0.000 1.074 182 I CB 2.032 39.925 38.000 -0.179 0.000 1.258 182 I HN 0.265 nan 8.210 nan 0.000 0.430 183 L N 4.105 125.291 121.223 -0.062 0.000 2.313 183 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 183 L C -0.670 176.173 176.870 -0.044 0.000 1.010 183 L CA -0.299 54.499 54.840 -0.070 0.000 0.814 183 L CB 1.454 43.495 42.059 -0.030 0.000 1.304 183 L HN 0.494 nan 8.230 nan 0.000 0.441 184 D N 1.163 121.533 120.400 -0.049 0.000 2.966 184 D HA 0.312 4.952 4.640 -0.000 0.000 0.222 184 D C -2.371 173.920 176.300 -0.014 0.000 1.292 184 D CA -1.386 52.593 54.000 -0.035 0.000 0.907 184 D CB 2.965 43.719 40.800 -0.078 0.000 1.621 184 D HN 0.190 nan 8.370 nan 0.000 0.557 185 P HA 0.094 nan 4.420 nan 0.000 0.234 185 P C 0.822 178.162 177.300 0.067 0.000 1.167 185 P CA 0.740 63.844 63.100 0.007 0.000 0.763 185 P CB -0.004 31.685 31.700 -0.018 0.000 0.835 186 G N 1.207 110.028 108.800 0.036 0.000 2.371 186 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.299 186 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.299 186 G C 0.121 175.138 174.900 0.196 0.000 1.014 186 G CA -0.474 44.660 45.100 0.058 0.000 1.097 186 G HN 0.229 nan 8.290 nan 0.000 0.512 187 I N 0.030 120.665 120.570 0.107 0.000 2.683 187 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 187 I C 1.722 177.850 176.117 0.018 0.000 1.175 187 I CA 1.709 62.988 61.300 -0.035 0.000 1.429 187 I CB 0.154 38.080 38.000 -0.124 0.000 1.371 187 I HN 1.305 nan 8.210 nan 0.000 0.569 188 G N 5.553 114.271 108.800 -0.136 0.000 2.157 188 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 188 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 188 G C -0.145 174.490 174.900 -0.441 0.000 0.979 188 G CA -0.420 44.545 45.100 -0.224 0.000 0.650 188 G HN 0.426 nan 8.290 nan 0.000 0.529 189 F N -0.178 119.711 119.950 -0.102 0.000 2.529 189 F HA 0.654 5.181 4.527 0.000 0.000 0.320 189 F C 0.952 176.699 175.800 -0.089 0.000 1.118 189 F CA -0.206 57.714 58.000 -0.135 0.000 0.915 189 F CB 2.129 40.982 39.000 -0.246 0.000 1.161 189 F HN 0.965 nan 8.300 nan 0.000 0.445 190 A N 2.411 125.288 122.820 0.096 0.000 2.704 190 A HA -0.239 4.081 4.320 -0.000 0.000 0.299 190 A C -0.209 177.497 177.584 0.202 0.000 1.507 190 A CA 1.096 53.199 52.037 0.111 0.000 0.776 190 A CB -2.076 16.969 19.000 0.076 0.000 1.027 190 A HN 0.689 nan 8.150 nan 0.000 0.475 191 K N -0.273 120.189 120.400 0.104 0.000 2.525 191 K HA 0.501 4.821 4.320 -0.000 0.000 0.254 191 K C 0.318 176.919 176.600 0.001 0.000 0.934 191 K CA -0.099 56.234 56.287 0.077 0.000 0.802 191 K CB 1.842 34.335 32.500 -0.013 0.000 1.295 191 K HN 0.544 nan 8.250 nan 0.000 0.433 192 T N -0.915 113.643 114.554 0.007 0.000 2.802 192 T HA 0.126 4.476 4.350 -0.000 0.000 0.305 192 T C -1.817 172.839 174.700 -0.073 0.000 1.053 192 T CA -1.251 60.828 62.100 -0.036 0.000 1.058 192 T CB 0.488 69.346 68.868 -0.017 0.000 0.988 192 T HN 0.185 nan 8.240 nan 0.000 0.539 193 P HA -0.098 nan 4.420 nan 0.000 0.216 193 P C 1.225 178.539 177.300 0.023 0.000 1.153 193 P CA 1.217 64.273 63.100 -0.074 0.000 0.858 193 P CB 0.017 31.466 31.700 -0.419 0.000 0.789 194 E N -0.752 119.457 120.200 0.015 0.000 2.152 194 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 194 E C 2.168 178.761 176.600 -0.012 0.000 0.983 194 E CA 0.930 57.358 56.400 0.047 0.000 0.818 194 E CB -0.690 29.042 29.700 0.053 0.000 0.758 194 E HN 0.372 nan 8.360 nan 0.000 0.467 195 Q N 0.279 120.048 119.800 -0.051 0.000 2.119 195 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 195 Q C 1.732 177.634 176.000 -0.163 0.000 0.972 195 Q CA 0.928 56.664 55.803 -0.113 0.000 0.847 195 Q CB -0.039 28.620 28.738 -0.131 0.000 0.903 195 Q HN 0.238 nan 8.270 nan 0.000 0.433 196 N N 0.380 118.960 118.700 -0.201 0.000 2.104 196 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 196 N C 1.598 176.917 175.510 -0.319 0.000 1.024 196 N CA 1.004 53.814 53.050 -0.400 0.000 0.853 196 N CB -0.153 37.889 38.487 -0.740 0.000 1.008 196 N HN 0.136 nan 8.380 nan 0.000 0.424 197 L N 1.748 122.912 121.223 -0.098 0.000 2.046 197 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 197 L C 2.361 179.228 176.870 -0.005 0.000 1.077 197 L CA 1.371 56.238 54.840 0.044 0.000 0.747 197 L CB -1.183 40.945 42.059 0.115 0.000 0.896 197 L HN 0.301 nan 8.230 nan 0.000 0.432 198 E N -0.643 119.532 120.200 -0.041 0.000 2.110 198 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 198 E C 2.160 178.716 176.600 -0.073 0.000 0.988 198 E CA 1.168 57.537 56.400 -0.051 0.000 0.804 198 E CB 0.072 29.730 29.700 -0.070 0.000 0.745 198 E HN 0.430 nan 8.360 nan 0.000 0.458 199 A N 1.070 123.821 122.820 -0.115 0.000 1.855 199 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 199 A C 2.178 179.719 177.584 -0.071 0.000 1.191 199 A CA 1.593 53.559 52.037 -0.117 0.000 0.613 199 A CB -0.459 18.446 19.000 -0.159 0.000 0.829 199 A HN 0.270 nan 8.150 nan 0.000 0.442 200 M N -0.576 118.987 119.600 -0.061 0.000 2.113 200 M HA -0.220 4.260 4.480 -0.000 0.000 0.255 200 M C 2.186 178.495 176.300 0.015 0.000 1.073 200 M CA 2.207 57.511 55.300 0.006 0.000 1.091 200 M CB -1.333 31.312 32.600 0.075 0.000 1.309 200 M HN 0.580 nan 8.290 nan 0.000 0.407 201 R N 0.087 120.594 120.500 0.011 0.000 2.200 201 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 201 R C 0.682 176.983 176.300 0.001 0.000 1.127 201 R CA 1.248 57.355 56.100 0.012 0.000 0.989 201 R CB 0.020 30.326 30.300 0.010 0.000 0.869 201 R HN 0.451 nan 8.270 nan 0.000 0.459 202 N N -0.043 118.649 118.700 -0.013 0.000 2.238 202 N HA 0.034 4.774 4.740 -0.000 0.000 0.235 202 N C 0.792 176.293 175.510 -0.014 0.000 1.209 202 N CA -0.055 52.985 53.050 -0.016 0.000 0.879 202 N CB 0.649 39.118 38.487 -0.030 0.000 1.136 202 N HN 0.209 nan 8.380 nan 0.000 0.517 203 L N 1.545 122.764 121.223 -0.006 0.000 2.127 203 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 203 L C 2.648 179.527 176.870 0.015 0.000 1.089 203 L CA 1.319 56.160 54.840 0.001 0.000 0.757 203 L CB -0.075 41.995 42.059 0.018 0.000 0.899 203 L HN 0.241 nan 8.230 nan 0.000 0.434 204 E N 0.068 120.279 120.200 0.018 0.000 2.209 204 E HA -0.316 4.034 4.350 -0.000 0.000 0.196 204 E C 1.679 178.292 176.600 0.022 0.000 0.993 204 E CA 1.368 57.782 56.400 0.023 0.000 0.819 204 E CB -0.483 29.228 29.700 0.017 0.000 0.745 204 E HN 0.617 nan 8.360 nan 0.000 0.477 205 Q N 0.334 120.141 119.800 0.012 0.000 2.248 205 Q HA -0.083 4.257 4.340 -0.000 0.000 0.208 205 Q C 2.444 178.458 176.000 0.024 0.000 0.984 205 Q CA 1.291 57.102 55.803 0.014 0.000 0.875 205 Q CB -0.174 28.565 28.738 0.001 0.000 0.910 205 Q HN 0.396 nan 8.270 nan 0.000 0.433 206 L N 0.698 121.935 121.223 0.024 0.000 2.201 206 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 206 L C 1.580 178.492 176.870 0.070 0.000 1.105 206 L CA 0.648 55.508 54.840 0.033 0.000 0.775 206 L CB -0.644 41.433 42.059 0.031 0.000 0.913 206 L HN 0.301 nan 8.230 nan 0.000 0.440 207 N N 0.526 119.271 118.700 0.075 0.000 2.272 207 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 207 N C 1.891 177.441 175.510 0.067 0.000 1.014 207 N CA 1.567 54.669 53.050 0.088 0.000 0.870 207 N CB -0.556 37.966 38.487 0.058 0.000 0.975 207 N HN 0.409 nan 8.380 nan 0.000 0.433 208 V N -1.170 118.779 119.914 0.058 0.000 2.913 208 V HA -0.040 4.080 4.120 -0.000 0.000 0.260 208 V C 1.810 177.960 176.094 0.094 0.000 1.098 208 V CA 1.097 63.433 62.300 0.060 0.000 1.121 208 V CB -0.835 31.027 31.823 0.064 0.000 0.714 208 V HN 0.167 nan 8.190 nan 0.000 0.487 209 L N 1.216 122.503 121.223 0.107 0.000 2.376 209 L HA 0.282 4.622 4.340 -0.000 0.000 0.219 209 L C 2.090 178.987 176.870 0.044 0.000 1.133 209 L CA 1.023 55.938 54.840 0.126 0.000 0.816 209 L CB -0.857 41.215 42.059 0.022 0.000 0.933 209 L HN 0.651 nan 8.230 nan 0.000 0.449 210 G N -1.195 107.615 108.800 0.017 0.000 2.141 210 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 210 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 210 G C -0.169 174.715 174.900 -0.026 0.000 0.982 210 G CA -0.321 44.728 45.100 -0.084 0.000 0.662 210 G HN 0.302 nan 8.290 nan 0.000 0.527 211 Y N -0.182 120.327 120.300 0.349 0.000 2.509 211 Y HA 0.594 5.144 4.550 -0.000 0.000 0.341 211 Y C -2.019 174.033 175.900 0.252 0.000 1.038 211 Y CA -2.666 55.612 58.100 0.298 0.000 1.089 211 Y CB 1.561 40.085 38.460 0.106 0.000 1.241 211 Y HN -0.061 nan 8.280 nan 0.000 0.468 212 P HA 0.054 nan 4.420 nan 0.000 0.267 212 P C -1.018 176.395 177.300 0.188 0.000 1.200 212 P CA 0.007 63.096 63.100 -0.018 0.000 0.772 212 P CB 0.631 32.182 31.700 -0.248 0.000 0.855 213 V N 4.296 124.347 119.914 0.230 0.000 2.495 213 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 213 V C 0.091 176.343 176.094 0.264 0.000 1.031 213 V CA -0.694 61.719 62.300 0.189 0.000 0.871 213 V CB 1.595 33.512 31.823 0.157 0.000 0.988 213 V HN 0.414 nan 8.190 nan 0.000 0.432 214 L N 5.538 126.848 121.223 0.145 0.000 2.309 214 L HA 0.724 5.064 4.340 -0.000 0.000 0.282 214 L C -0.991 175.924 176.870 0.075 0.000 1.036 214 L CA -0.590 54.325 54.840 0.125 0.000 0.806 214 L CB 1.535 43.517 42.059 -0.130 0.000 1.220 214 L HN 0.634 nan 8.230 nan 0.000 0.429 215 L N 4.646 125.930 121.223 0.102 0.000 2.322 215 L HA 0.797 5.137 4.340 -0.000 0.000 0.281 215 L C -0.221 176.698 176.870 0.082 0.000 1.014 215 L CA 0.047 54.937 54.840 0.084 0.000 0.815 215 L CB 1.709 43.825 42.059 0.095 0.000 1.247 215 L HN 0.607 nan 8.230 nan 0.000 0.421 216 G N 1.558 110.409 108.800 0.085 0.000 2.938 216 G HA2 0.441 4.401 3.960 -0.000 0.000 0.308 216 G HA3 0.441 4.401 3.960 -0.000 0.000 0.308 216 G C 0.119 175.110 174.900 0.152 0.000 1.422 216 G CA 0.249 45.408 45.100 0.097 0.000 1.071 216 G HN 0.752 nan 8.290 nan 0.000 0.530 217 T N -1.929 112.732 114.554 0.178 0.000 3.043 217 T HA 0.274 4.624 4.350 -0.000 0.000 0.272 217 T C 1.131 175.967 174.700 0.226 0.000 0.990 217 T CA -0.078 62.191 62.100 0.282 0.000 0.897 217 T CB 0.502 69.579 68.868 0.349 0.000 1.111 217 T HN 0.407 nan 8.240 nan 0.000 0.529 218 S N 2.277 118.088 115.700 0.184 0.000 2.629 218 S HA 0.110 4.580 4.470 -0.000 0.000 0.302 218 S C 1.005 175.746 174.600 0.235 0.000 1.244 218 S CA -0.065 58.269 58.200 0.223 0.000 1.098 218 S CB -0.478 62.889 63.200 0.278 0.000 0.858 218 S HN 0.583 nan 8.310 nan 0.000 0.502 219 R N 1.123 121.681 120.500 0.097 0.000 4.000 219 R HA -0.169 4.171 4.340 -0.000 0.000 0.348 219 R C -0.035 176.265 176.300 -0.001 0.000 1.204 219 R CA 1.194 57.291 56.100 -0.006 0.000 0.987 219 R CB -1.715 28.517 30.300 -0.113 0.000 1.446 219 R HN 0.613 nan 8.270 nan 0.000 0.555 220 K N 0.442 120.875 120.400 0.056 0.000 2.230 220 K HA 0.064 4.384 4.320 -0.000 0.000 0.253 220 K C 1.416 178.047 176.600 0.053 0.000 1.008 220 K CA 0.616 56.963 56.287 0.101 0.000 0.910 220 K CB 0.699 33.353 32.500 0.257 0.000 0.994 220 K HN 0.081 nan 8.250 nan 0.000 0.495 221 S N 1.371 117.120 115.700 0.081 0.000 2.419 221 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 221 S C 1.802 176.475 174.600 0.121 0.000 1.016 221 S CA 1.310 59.547 58.200 0.061 0.000 0.974 221 S CB -0.473 62.746 63.200 0.031 0.000 0.786 221 S HN 0.610 nan 8.310 nan 0.000 0.492 222 F N 0.532 120.484 119.950 0.004 0.000 2.365 222 F HA 0.223 4.750 4.527 0.000 0.000 0.300 222 F C 1.677 177.525 175.800 0.080 0.000 1.090 222 F CA 0.430 58.458 58.000 0.047 0.000 1.408 222 F CB -0.421 38.592 39.000 0.022 0.000 1.060 222 F HN 0.181 nan 8.300 nan 0.000 0.534 223 I N 1.492 121.669 120.570 -0.654 0.000 2.286 223 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 223 I C 2.904 178.905 176.117 -0.193 0.000 1.104 223 I CA 1.340 62.331 61.300 -0.515 0.000 1.397 223 I CB -1.154 36.549 38.000 -0.494 0.000 1.072 223 I HN 0.359 nan 8.210 nan 0.000 0.417 224 G N -0.231 108.507 108.800 -0.103 0.000 2.442 224 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 224 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 224 G C 1.646 176.560 174.900 0.023 0.000 1.141 224 G CA 0.942 46.023 45.100 -0.033 0.000 0.763 224 G HN 0.477 nan 8.290 nan 0.000 0.554 225 H N -0.029 119.022 119.070 -0.033 0.000 2.389 225 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 225 H C 2.504 177.828 175.328 -0.007 0.000 1.081 225 H CA 1.342 57.390 56.048 0.000 0.000 1.345 225 H CB 0.237 30.025 29.762 0.044 0.000 1.393 225 H HN 0.209 nan 8.280 nan 0.000 0.520 226 V N 1.185 121.055 119.914 -0.072 0.000 2.323 226 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 226 V C 2.703 178.725 176.094 -0.121 0.000 1.041 226 V CA 1.338 63.559 62.300 -0.132 0.000 1.025 226 V CB -0.312 31.473 31.823 -0.064 0.000 0.656 226 V HN 0.349 nan 8.190 nan 0.000 0.451 227 L N -0.563 120.603 121.223 -0.095 0.000 2.477 227 L HA 0.174 4.514 4.340 -0.000 0.000 0.220 227 L C 0.821 177.652 176.870 -0.066 0.000 1.106 227 L CA 0.435 55.229 54.840 -0.078 0.000 0.851 227 L CB -0.224 41.789 42.059 -0.077 0.000 0.994 227 L HN 0.403 nan 8.230 nan 0.000 0.462 228 D N 1.266 121.627 120.400 -0.063 0.000 2.737 228 D HA -0.201 4.439 4.640 -0.000 0.000 0.238 228 D C -0.848 175.430 176.300 -0.037 0.000 1.157 228 D CA 0.733 54.706 54.000 -0.044 0.000 0.694 228 D CB -0.959 39.813 40.800 -0.047 0.000 1.021 228 D HN 0.132 nan 8.370 nan 0.000 0.420 229 L N 0.420 121.620 121.223 -0.038 0.000 2.409 229 L HA 0.652 4.992 4.340 -0.000 0.000 0.262 229 L C -1.934 174.914 176.870 -0.037 0.000 0.992 229 L CA -1.867 52.950 54.840 -0.038 0.000 0.817 229 L CB 2.352 44.384 42.059 -0.046 0.000 1.350 229 L HN -0.097 nan 8.230 nan 0.000 0.411 230 P HA 0.045 nan 4.420 nan 0.000 0.276 230 P C 0.850 178.122 177.300 -0.048 0.000 1.261 230 P CA -0.317 62.761 63.100 -0.036 0.000 0.800 230 P CB 1.468 33.148 31.700 -0.032 0.000 1.066 231 V N 0.762 120.644 119.914 -0.053 0.000 2.370 231 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 231 V C 2.130 178.173 176.094 -0.085 0.000 1.068 231 V CA 2.629 64.885 62.300 -0.073 0.000 1.061 231 V CB -1.115 30.660 31.823 -0.080 0.000 0.656 231 V HN 0.749 nan 8.190 nan 0.000 0.455 232 E N -1.070 119.087 120.200 -0.072 0.000 2.489 232 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 232 E C 0.837 177.404 176.600 -0.055 0.000 1.057 232 E CA 0.321 56.679 56.400 -0.069 0.000 0.866 232 E CB 0.061 29.726 29.700 -0.059 0.000 0.916 232 E HN 0.597 nan 8.360 nan 0.000 0.500 233 E N 1.111 121.279 120.200 -0.052 0.000 2.736 233 E HA 0.222 4.572 4.350 -0.000 0.000 0.208 233 E C 0.274 176.844 176.600 -0.051 0.000 0.996 233 E CA -0.124 56.249 56.400 -0.045 0.000 1.104 233 E CB 0.499 30.175 29.700 -0.040 0.000 1.111 233 E HN 0.232 nan 8.360 nan 0.000 0.455 234 R N 0.031 120.496 120.500 -0.057 0.000 2.509 234 R HA 0.229 4.569 4.340 -0.000 0.000 0.300 234 R C 1.730 177.998 176.300 -0.052 0.000 0.985 234 R CA -0.112 55.948 56.100 -0.067 0.000 1.092 234 R CB 0.357 30.609 30.300 -0.081 0.000 1.237 234 R HN 0.042 nan 8.270 nan 0.000 0.546 235 L N 1.150 122.352 121.223 -0.036 0.000 2.046 235 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 235 L C 1.466 178.325 176.870 -0.018 0.000 1.077 235 L CA 1.886 56.715 54.840 -0.018 0.000 0.747 235 L CB 0.196 42.247 42.059 -0.012 0.000 0.896 235 L HN 0.051 nan 8.230 nan 0.000 0.432 236 E N -0.629 119.555 120.200 -0.026 0.000 2.107 236 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 236 E C 2.106 178.684 176.600 -0.037 0.000 0.982 236 E CA 1.026 57.411 56.400 -0.025 0.000 0.809 236 E CB -0.648 29.036 29.700 -0.026 0.000 0.756 236 E HN 0.547 nan 8.360 nan 0.000 0.459 237 G N 0.101 108.865 108.800 -0.059 0.000 2.418 237 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 237 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 237 G C 1.662 176.509 174.900 -0.089 0.000 1.158 237 G CA 1.405 46.449 45.100 -0.093 0.000 0.771 237 G HN 0.233 nan 8.290 nan 0.000 0.545 238 T N 0.905 115.423 114.554 -0.060 0.000 2.737 238 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 238 T C 2.518 177.224 174.700 0.010 0.000 1.038 238 T CA 1.422 63.511 62.100 -0.019 0.000 1.144 238 T CB -0.595 68.285 68.868 0.020 0.000 0.866 238 T HN 0.350 nan 8.240 nan 0.000 0.434 239 G N 1.200 110.003 108.800 0.005 0.000 2.440 239 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 239 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 239 G C 1.828 176.738 174.900 0.017 0.000 1.154 239 G CA 1.006 46.115 45.100 0.015 0.000 0.767 239 G HN 0.579 nan 8.290 nan 0.000 0.552 240 A N 0.793 123.616 122.820 0.005 0.000 1.908 240 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 240 A C 2.683 180.287 177.584 0.034 0.000 1.181 240 A CA 2.949 54.993 52.037 0.012 0.000 0.627 240 A CB -1.204 17.795 19.000 -0.002 0.000 0.818 240 A HN 0.603 nan 8.150 nan 0.000 0.445 241 T N -2.854 111.727 114.554 0.044 0.000 2.821 241 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 241 T C 1.691 176.445 174.700 0.090 0.000 1.046 241 T CA 1.472 63.630 62.100 0.097 0.000 1.139 241 T CB -0.708 68.255 68.868 0.158 0.000 0.871 241 T HN 0.054 nan 8.240 nan 0.000 0.454 242 V N 0.983 120.940 119.914 0.071 0.000 2.295 242 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 242 V C 3.178 179.304 176.094 0.054 0.000 1.049 242 V CA 1.648 63.988 62.300 0.066 0.000 1.024 242 V CB -0.932 30.925 31.823 0.057 0.000 0.648 242 V HN 0.675 nan 8.190 nan 0.000 0.447 243 C N -0.560 118.765 119.300 0.043 0.000 2.413 243 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 243 C C 2.642 177.654 174.990 0.038 0.000 1.236 243 C CA 1.262 60.301 59.018 0.035 0.000 1.735 243 C CB -1.030 26.726 27.740 0.026 0.000 2.031 243 C HN 0.606 nan 8.230 nan 0.000 0.474 244 L N 1.679 122.929 121.223 0.045 0.000 2.093 244 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 244 L C 2.405 179.305 176.870 0.050 0.000 1.085 244 L CA 2.256 57.124 54.840 0.046 0.000 0.755 244 L CB -1.263 40.828 42.059 0.053 0.000 0.904 244 L HN 0.326 nan 8.230 nan 0.000 0.435 245 G N -0.140 108.697 108.800 0.061 0.000 2.440 245 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 245 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 245 G C 1.615 176.549 174.900 0.056 0.000 1.154 245 G CA 1.327 46.465 45.100 0.064 0.000 0.767 245 G HN 0.476 nan 8.290 nan 0.000 0.552 246 I N -0.038 120.560 120.570 0.048 0.000 2.286 246 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 246 I C 2.664 178.800 176.117 0.031 0.000 1.104 246 I CA 0.796 62.119 61.300 0.038 0.000 1.397 246 I CB -0.144 37.874 38.000 0.031 0.000 1.072 246 I HN 0.112 nan 8.210 nan 0.000 0.417 247 E N 1.730 121.947 120.200 0.028 0.000 2.160 247 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 247 E C 1.561 178.175 176.600 0.023 0.000 0.991 247 E CA 1.287 57.700 56.400 0.022 0.000 0.810 247 E CB 0.064 29.775 29.700 0.020 0.000 0.742 247 E HN 0.432 nan 8.360 nan 0.000 0.466 248 K N -1.109 119.310 120.400 0.031 0.000 2.476 248 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 248 K C 0.792 177.418 176.600 0.043 0.000 1.025 248 K CA 0.454 56.760 56.287 0.033 0.000 1.138 248 K CB 0.436 32.956 32.500 0.034 0.000 0.860 248 K HN 0.238 nan 8.250 nan 0.000 0.515 249 G N 0.723 109.551 108.800 0.047 0.000 2.144 249 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 249 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 249 G C 0.240 175.201 174.900 0.101 0.000 0.988 249 G CA -0.460 44.681 45.100 0.067 0.000 0.659 249 G HN 0.318 nan 8.290 nan 0.000 0.522 250 C N 0.617 119.968 119.300 0.087 0.000 2.657 250 C HA 0.427 4.887 4.460 -0.000 0.000 0.420 250 C C 1.830 176.854 174.990 0.058 0.000 1.323 250 C CA 0.493 59.572 59.018 0.101 0.000 1.894 250 C CB 0.887 28.687 27.740 0.099 0.000 2.681 250 C HN 0.604 nan 8.230 nan 0.000 0.613 251 E N 0.319 120.537 120.200 0.030 0.000 2.276 251 E HA 0.191 4.541 4.350 -0.000 0.000 0.193 251 E C -0.417 175.897 176.600 -0.476 0.000 0.983 251 E CA 0.880 57.125 56.400 -0.258 0.000 0.861 251 E CB 0.150 29.579 29.700 -0.452 0.000 0.817 251 E HN 0.644 nan 8.360 nan 0.000 0.485 252 F N -0.714 119.230 119.950 -0.011 0.000 2.599 252 F HA 0.492 5.019 4.527 -0.000 0.000 0.311 252 F C -0.455 175.353 175.800 0.013 0.000 1.076 252 F CA -1.786 56.211 58.000 -0.005 0.000 0.937 252 F CB 1.480 40.468 39.000 -0.020 0.000 1.282 252 F HN -0.320 nan 8.300 nan 0.000 0.460 253 V N -0.196 119.848 119.914 0.216 0.000 2.735 253 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 253 V C -0.874 175.281 176.094 0.102 0.000 1.061 253 V CA -1.020 61.363 62.300 0.138 0.000 0.913 253 V CB 1.904 33.786 31.823 0.099 0.000 1.005 253 V HN 0.908 nan 8.190 nan 0.000 0.428 254 R N 3.328 123.863 120.500 0.058 0.000 2.265 254 R HA 0.805 5.145 4.340 -0.000 0.000 0.328 254 R C -1.038 175.244 176.300 -0.030 0.000 0.969 254 R CA -0.289 55.812 56.100 0.000 0.000 0.832 254 R CB 1.584 31.871 30.300 -0.022 0.000 1.139 254 R HN 1.201 nan 8.270 nan 0.000 0.457 255 V N 1.084 120.959 119.914 -0.064 0.000 3.049 255 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 255 V C -0.315 175.717 176.094 -0.103 0.000 1.148 255 V CA -0.779 61.492 62.300 -0.048 0.000 0.990 255 V CB 2.016 33.856 31.823 0.029 0.000 1.039 255 V HN 0.879 nan 8.190 nan 0.000 0.430 256 H N -0.065 119.029 119.070 0.041 0.000 2.399 256 H HA 0.269 4.825 4.556 0.000 0.000 0.300 256 H C 0.311 175.673 175.328 0.056 0.000 1.048 256 H CA 1.310 57.392 56.048 0.057 0.000 1.370 256 H CB 0.322 30.117 29.762 0.054 0.000 1.428 256 H HN 0.709 nan 8.280 nan 0.000 0.534 257 D N 1.718 122.219 120.400 0.168 0.000 2.631 257 D HA 0.037 4.677 4.640 -0.000 0.000 0.227 257 D C 0.860 177.194 176.300 0.058 0.000 1.146 257 D CA 0.055 54.115 54.000 0.100 0.000 1.009 257 D CB 1.325 42.169 40.800 0.073 0.000 1.057 257 D HN 0.130 nan 8.370 nan 0.000 0.509 258 V N 1.838 121.778 119.914 0.044 0.000 2.295 258 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 258 V C 2.595 178.686 176.094 -0.005 0.000 1.049 258 V CA 1.630 63.930 62.300 0.001 0.000 1.024 258 V CB -0.344 31.457 31.823 -0.035 0.000 0.648 258 V HN 0.400 nan 8.190 nan 0.000 0.447 259 K N 0.429 120.830 120.400 0.003 0.000 2.020 259 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 259 K C 2.068 178.671 176.600 0.004 0.000 1.050 259 K CA 2.353 58.639 56.287 -0.001 0.000 0.929 259 K CB -0.194 32.310 32.500 0.005 0.000 0.714 259 K HN 0.463 nan 8.250 nan 0.000 0.443 260 E N 0.016 120.224 120.200 0.013 0.000 2.077 260 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 260 E C 2.011 178.620 176.600 0.015 0.000 0.989 260 E CA 1.532 57.940 56.400 0.013 0.000 0.800 260 E CB -0.032 29.677 29.700 0.016 0.000 0.746 260 E HN 0.322 nan 8.360 nan 0.000 0.452 261 M N -0.068 119.544 119.600 0.020 0.000 2.319 261 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 261 M C 2.249 178.563 176.300 0.022 0.000 1.068 261 M CA 0.912 56.227 55.300 0.025 0.000 1.118 261 M CB -0.728 31.893 32.600 0.034 0.000 1.395 261 M HN 0.019 nan 8.290 nan 0.000 0.435 262 S N 0.435 116.141 115.700 0.011 0.000 2.370 262 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 262 S C 2.058 176.669 174.600 0.017 0.000 1.033 262 S CA 1.228 59.433 58.200 0.008 0.000 1.011 262 S CB 0.007 63.194 63.200 -0.021 0.000 0.852 262 S HN 0.432 nan 8.310 nan 0.000 0.457 263 R N 0.154 120.660 120.500 0.012 0.000 2.075 263 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 263 R C 2.477 178.786 176.300 0.015 0.000 1.126 263 R CA 1.399 57.506 56.100 0.012 0.000 0.963 263 R CB -0.285 30.020 30.300 0.008 0.000 0.858 263 R HN 0.442 nan 8.270 nan 0.000 0.435 264 M N -0.144 119.466 119.600 0.016 0.000 2.132 264 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 264 M C 2.522 178.835 176.300 0.021 0.000 1.065 264 M CA 1.535 56.845 55.300 0.017 0.000 1.122 264 M CB -0.309 32.303 32.600 0.019 0.000 1.365 264 M HN 0.215 nan 8.290 nan 0.000 0.411 265 A N 0.699 123.535 122.820 0.027 0.000 1.877 265 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 265 A C 2.159 179.758 177.584 0.024 0.000 1.186 265 A CA 2.057 54.112 52.037 0.030 0.000 0.620 265 A CB -0.680 18.345 19.000 0.042 0.000 0.822 265 A HN 0.449 nan 8.150 nan 0.000 0.443 266 K N -1.342 119.073 120.400 0.026 0.000 2.063 266 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 266 K C 2.010 178.618 176.600 0.013 0.000 1.048 266 K CA 1.956 58.256 56.287 0.021 0.000 0.928 266 K CB -0.223 32.291 32.500 0.024 0.000 0.713 266 K HN 0.394 nan 8.250 nan 0.000 0.442 267 M N 0.147 119.755 119.600 0.012 0.000 2.200 267 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 267 M C 1.754 178.059 176.300 0.008 0.000 1.066 267 M CA 1.319 56.624 55.300 0.009 0.000 1.127 267 M CB -0.006 32.599 32.600 0.008 0.000 1.379 267 M HN 0.141 nan 8.290 nan 0.000 0.420 268 M N 0.228 119.835 119.600 0.011 0.000 2.067 268 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 268 M C 1.690 177.994 176.300 0.006 0.000 1.069 268 M CA 1.703 57.009 55.300 0.010 0.000 1.117 268 M CB -1.626 30.983 32.600 0.015 0.000 1.334 268 M HN 0.215 nan 8.290 nan 0.000 0.407 269 D N 0.689 121.092 120.400 0.005 0.000 2.133 269 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 269 D C 1.929 178.227 176.300 -0.003 0.000 1.001 269 D CA 1.970 55.969 54.000 -0.002 0.000 0.844 269 D CB -0.304 40.493 40.800 -0.005 0.000 0.944 269 D HN 0.388 nan 8.370 nan 0.000 0.447 270 A N 0.157 122.977 122.820 -0.001 0.000 1.930 270 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 270 A C 2.294 179.876 177.584 -0.002 0.000 1.175 270 A CA 1.254 53.290 52.037 -0.002 0.000 0.627 270 A CB -0.454 18.546 19.000 0.000 0.000 0.815 270 A HN 0.154 nan 8.150 nan 0.000 0.443 271 M N -0.297 119.303 119.600 -0.000 0.000 2.099 271 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 271 M C 2.143 178.442 176.300 -0.002 0.000 1.067 271 M CA 1.837 57.137 55.300 -0.000 0.000 1.124 271 M CB -0.445 32.156 32.600 0.002 0.000 1.353 271 M HN 0.677 nan 8.290 nan 0.000 0.410 272 I N -2.796 117.773 120.570 -0.002 0.000 3.251 272 I HA 0.248 4.418 4.170 -0.000 0.000 0.277 272 I C 1.002 177.114 176.117 -0.008 0.000 1.268 272 I CA 0.862 62.160 61.300 -0.004 0.000 1.449 272 I CB -0.385 37.615 38.000 -0.001 0.000 1.083 272 I HN 0.479 nan 8.210 nan 0.000 0.464 273 G N 2.099 110.894 108.800 -0.009 0.000 2.130 273 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 273 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 273 G C 0.196 175.087 174.900 -0.015 0.000 0.999 273 G CA 0.220 45.313 45.100 -0.012 0.000 0.686 273 G HN 0.557 nan 8.290 nan 0.000 0.515 274 K N 0.000 120.391 120.400 -0.014 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 274 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543