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 2c6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.336 0.000 0.988 1 M CB 0.000 32.390 32.600 -0.350 0.000 1.302 2 E N 0.731 120.885 120.200 -0.076 0.000 2.409 2 E HA -0.075 4.301 4.350 0.042 0.000 0.198 2 E C 0.129 176.669 176.600 -0.099 0.000 1.024 2 E CA 1.571 57.931 56.400 -0.067 0.000 0.861 2 E CB -0.696 28.966 29.700 -0.064 0.000 0.788 2 E HN 0.797 nan 8.360 nan 0.000 0.521 3 N N -0.204 118.415 118.700 -0.134 0.000 2.461 3 N HA 0.095 4.860 4.740 0.042 0.000 0.188 3 N C -0.890 174.222 175.510 -0.662 0.000 1.134 3 N CA 0.376 53.196 53.050 -0.383 0.000 0.878 3 N CB 0.032 38.225 38.487 -0.490 0.000 0.972 3 N HN 0.053 nan 8.380 nan 0.000 0.456 4 F N -0.056 119.824 119.950 -0.116 0.000 2.561 4 F HA 0.334 4.887 4.527 0.043 0.000 0.313 4 F C -0.169 175.564 175.800 -0.112 0.000 1.126 4 F CA -1.150 56.786 58.000 -0.106 0.000 0.918 4 F CB 1.853 40.784 39.000 -0.115 0.000 1.199 4 F HN -0.273 nan 8.300 nan 0.000 0.444 5 Q N 3.506 123.347 119.800 0.069 0.000 2.331 5 Q HA 0.328 4.693 4.340 0.042 0.000 0.257 5 Q C -0.825 175.177 176.000 0.003 0.000 0.957 5 Q CA -0.482 55.324 55.803 0.005 0.000 0.923 5 Q CB 0.938 29.665 28.738 -0.019 0.000 1.212 5 Q HN 0.433 nan 8.270 nan 0.000 0.443 6 K N 2.783 123.148 120.400 -0.058 0.000 2.416 6 K HA 0.066 4.412 4.320 0.042 0.000 0.283 6 K C 0.164 176.756 176.600 -0.013 0.000 1.037 6 K CA -0.220 56.013 56.287 -0.090 0.000 0.995 6 K CB 0.960 33.272 32.500 -0.313 0.000 0.938 6 K HN 0.506 nan 8.250 nan 0.000 0.475 7 V N 2.690 122.622 119.914 0.031 0.000 2.403 7 V HA -0.091 4.054 4.120 0.042 0.000 0.239 7 V C 0.378 176.522 176.094 0.082 0.000 1.041 7 V CA 1.113 63.429 62.300 0.027 0.000 1.051 7 V CB -0.208 31.598 31.823 -0.029 0.000 0.704 7 V HN 0.930 nan 8.190 nan 0.000 0.472 8 E N -0.913 119.378 120.200 0.151 0.000 2.407 8 E HA 0.406 4.781 4.350 0.042 0.000 0.279 8 E C -1.084 175.645 176.600 0.216 0.000 1.012 8 E CA -0.954 55.552 56.400 0.177 0.000 0.800 8 E CB 1.656 31.412 29.700 0.094 0.000 1.276 8 E HN 0.042 nan 8.360 nan 0.000 0.452 9 K N 1.723 122.174 120.400 0.084 0.000 2.378 9 K HA 0.202 4.547 4.320 0.042 0.000 0.288 9 K C 0.478 177.021 176.600 -0.096 0.000 1.057 9 K CA -0.022 56.139 56.287 -0.210 0.000 0.971 9 K CB 0.339 32.721 32.500 -0.197 0.000 0.975 9 K HN 0.567 nan 8.250 nan 0.000 0.475 10 I N 2.468 122.977 120.570 -0.102 0.000 2.353 10 I HA -0.010 4.185 4.170 0.042 0.000 0.248 10 I C 1.238 177.319 176.117 -0.061 0.000 1.119 10 I CA 1.009 62.295 61.300 -0.023 0.000 1.417 10 I CB -0.164 37.850 38.000 0.023 0.000 1.078 10 I HN 0.898 nan 8.210 nan 0.000 0.421 11 G N 0.452 109.181 108.800 -0.118 0.000 2.356 11 G HA2 0.035 4.021 3.960 0.042 0.000 0.288 11 G HA3 0.035 4.021 3.960 0.042 0.000 0.288 11 G C -1.498 173.349 174.900 -0.087 0.000 1.302 11 G CA -0.818 44.225 45.100 -0.094 0.000 0.887 11 G HN 0.031 nan 8.290 nan 0.000 0.521 12 E N 0.640 120.809 120.200 -0.052 0.000 2.046 12 E HA 0.492 4.868 4.350 0.042 0.000 0.279 12 E C 0.693 177.279 176.600 -0.024 0.000 0.989 12 E CA -0.108 56.295 56.400 0.005 0.000 0.798 12 E CB 1.443 31.131 29.700 -0.019 0.000 1.086 12 E HN 0.845 nan 8.360 nan 0.000 0.399 13 G N 1.845 110.637 108.800 -0.013 0.000 2.580 13 G HA2 0.084 4.069 3.960 0.042 0.000 0.278 13 G HA3 0.084 4.069 3.960 0.042 0.000 0.278 13 G C 1.014 175.852 174.900 -0.103 0.000 1.212 13 G CA -0.342 44.725 45.100 -0.054 0.000 0.939 13 G HN 0.334 nan 8.290 nan 0.000 0.513 14 T N -0.187 114.224 114.554 -0.238 0.000 2.649 14 T HA -0.241 4.135 4.350 0.042 0.000 0.268 14 T C 1.553 175.945 174.700 -0.513 0.000 1.036 14 T CA 2.256 64.065 62.100 -0.485 0.000 1.157 14 T CB -0.362 67.980 68.868 -0.876 0.000 0.861 14 T HN 0.516 nan 8.240 nan 0.000 0.445 15 Y N 0.874 121.153 120.300 -0.035 0.000 2.467 15 Y HA 0.534 5.111 4.550 0.045 0.000 0.250 15 Y C 1.322 177.125 175.900 -0.161 0.000 1.155 15 Y CA -0.267 57.762 58.100 -0.119 0.000 1.249 15 Y CB 0.544 38.872 38.460 -0.220 0.000 1.146 15 Y HN 0.420 nan 8.280 nan 0.000 0.524 16 G N -0.680 108.122 108.800 0.002 0.000 2.356 16 G HA2 0.161 4.146 3.960 0.042 0.000 0.300 16 G HA3 0.161 4.146 3.960 0.042 0.000 0.300 16 G C -1.709 173.169 174.900 -0.037 0.000 1.331 16 G CA -0.782 44.235 45.100 -0.139 0.000 0.905 16 G HN -0.060 nan 8.290 nan 0.000 0.587 17 V N -0.349 119.505 119.914 -0.101 0.000 2.740 17 V HA 0.503 4.648 4.120 0.042 0.000 0.303 17 V C 0.282 176.347 176.094 -0.048 0.000 1.054 17 V CA 0.015 62.295 62.300 -0.034 0.000 1.106 17 V CB 1.080 32.882 31.823 -0.035 0.000 0.957 17 V HN 0.956 nan 8.190 nan 0.000 0.486 18 V N 7.724 127.562 119.914 -0.126 0.000 2.448 18 V HA 0.478 4.624 4.120 0.042 0.000 0.295 18 V C -0.852 175.130 176.094 -0.186 0.000 1.025 18 V CA -0.575 61.693 62.300 -0.054 0.000 0.859 18 V CB 1.357 33.173 31.823 -0.011 0.000 0.988 18 V HN 0.826 nan 8.190 nan 0.000 0.431 19 Y N 2.441 122.780 120.300 0.065 0.000 2.429 19 Y HA 0.461 5.038 4.550 0.046 0.000 0.342 19 Y C 0.393 176.326 175.900 0.054 0.000 1.004 19 Y CA -0.751 57.380 58.100 0.052 0.000 1.075 19 Y CB 1.862 40.339 38.460 0.028 0.000 1.214 19 Y HN 0.493 nan 8.280 nan 0.000 0.455 20 K N 2.297 122.816 120.400 0.200 0.000 2.322 20 K HA 0.684 5.029 4.320 0.042 0.000 0.283 20 K C -0.984 175.633 176.600 0.029 0.000 1.042 20 K CA -0.048 56.251 56.287 0.020 0.000 0.958 20 K CB 0.308 32.711 32.500 -0.162 0.000 0.984 20 K HN 0.798 nan 8.250 nan 0.000 0.473 21 A N 4.158 126.965 122.820 -0.023 0.000 2.566 21 A HA 0.565 4.910 4.320 0.042 0.000 0.292 21 A C -1.388 176.227 177.584 0.051 0.000 1.112 21 A CA -0.897 51.159 52.037 0.032 0.000 0.707 21 A CB 1.508 20.538 19.000 0.051 0.000 1.302 21 A HN 0.820 nan 8.150 nan 0.000 0.409 22 R N 1.152 121.711 120.500 0.098 0.000 2.494 22 R HA 0.314 4.679 4.340 0.042 0.000 0.305 22 R C -0.812 175.558 176.300 0.118 0.000 0.959 22 R CA -0.640 55.512 56.100 0.086 0.000 0.864 22 R CB 0.951 31.255 30.300 0.006 0.000 1.159 22 R HN 0.785 nan 8.270 nan 0.000 0.446 23 N N 3.373 122.115 118.700 0.070 0.000 2.406 23 N HA -0.022 4.743 4.740 0.042 0.000 0.265 23 N C 0.515 175.901 175.510 -0.208 0.000 1.203 23 N CA 0.463 53.371 53.050 -0.237 0.000 0.945 23 N CB 1.444 39.841 38.487 -0.149 0.000 1.165 23 N HN 0.789 nan 8.380 nan 0.000 0.485 24 K N 3.523 123.768 120.400 -0.258 0.000 2.519 24 K HA -0.078 4.267 4.320 0.042 0.000 0.196 24 K C 1.654 178.171 176.600 -0.137 0.000 1.041 24 K CA 1.350 57.541 56.287 -0.160 0.000 0.954 24 K CB -0.445 31.965 32.500 -0.151 0.000 0.774 24 K HN 0.695 nan 8.250 nan 0.000 0.480 25 L N -2.643 118.482 121.223 -0.164 0.000 2.547 25 L HA 0.207 4.573 4.340 0.042 0.000 0.218 25 L C 2.555 179.372 176.870 -0.089 0.000 1.048 25 L CA 0.755 55.522 54.840 -0.121 0.000 0.859 25 L CB 0.308 42.287 42.059 -0.134 0.000 1.128 25 L HN 0.201 nan 8.230 nan 0.000 0.483 26 T N -0.933 113.565 114.554 -0.093 0.000 3.037 26 T HA 0.222 4.597 4.350 0.042 0.000 0.251 26 T C 1.441 176.121 174.700 -0.033 0.000 1.079 26 T CA 0.855 62.923 62.100 -0.053 0.000 1.067 26 T CB 0.009 68.851 68.868 -0.043 0.000 0.948 26 T HN 0.549 nan 8.240 nan 0.000 0.496 27 G N 1.420 110.196 108.800 -0.039 0.000 2.184 27 G HA2 -0.239 3.746 3.960 0.042 0.000 0.264 27 G HA3 -0.239 3.746 3.960 0.042 0.000 0.264 27 G C -0.040 174.861 174.900 0.002 0.000 0.975 27 G CA 0.395 45.483 45.100 -0.020 0.000 0.642 27 G HN 0.612 nan 8.290 nan 0.000 0.536 28 E N 0.157 120.367 120.200 0.016 0.000 2.376 28 E HA 0.390 4.765 4.350 0.042 0.000 0.266 28 E C 0.284 176.923 176.600 0.064 0.000 1.009 28 E CA -0.252 56.180 56.400 0.052 0.000 0.902 28 E CB 0.750 30.497 29.700 0.079 0.000 0.972 28 E HN 0.120 nan 8.360 nan 0.000 0.439 29 V N 5.670 125.611 119.914 0.044 0.000 2.439 29 V HA 0.339 4.485 4.120 0.042 0.000 0.282 29 V C 0.057 176.172 176.094 0.035 0.000 1.039 29 V CA -0.281 62.005 62.300 -0.024 0.000 0.913 29 V CB 1.128 32.878 31.823 -0.122 0.000 0.983 29 V HN 0.530 nan 8.190 nan 0.000 0.460 30 V N 2.331 122.263 119.914 0.031 0.000 3.181 30 V HA 1.009 5.154 4.120 0.042 0.000 0.308 30 V C -0.285 175.917 176.094 0.180 0.000 1.214 30 V CA -1.048 61.341 62.300 0.149 0.000 1.053 30 V CB 2.014 33.915 31.823 0.130 0.000 1.069 30 V HN 1.003 nan 8.190 nan 0.000 0.441 31 A N 2.248 125.245 122.820 0.295 0.000 2.260 31 A HA 0.784 5.130 4.320 0.042 0.000 0.314 31 A C -0.623 177.077 177.584 0.193 0.000 1.257 31 A CA -0.539 51.676 52.037 0.295 0.000 0.871 31 A CB 0.599 19.779 19.000 0.299 0.000 1.166 31 A HN 1.107 nan 8.150 nan 0.000 0.522 32 L N 3.158 124.457 121.223 0.127 0.000 2.287 32 L HA 0.446 4.812 4.340 0.042 0.000 0.287 32 L C -0.608 176.370 176.870 0.180 0.000 1.022 32 L CA -0.388 54.482 54.840 0.051 0.000 0.814 32 L CB 1.242 43.242 42.059 -0.099 0.000 1.217 32 L HN 0.724 nan 8.230 nan 0.000 0.420 33 K N 5.523 126.044 120.400 0.201 0.000 2.339 33 K HA 0.307 4.653 4.320 0.042 0.000 0.264 33 K C -0.666 176.001 176.600 0.111 0.000 0.986 33 K CA -0.682 55.715 56.287 0.184 0.000 0.866 33 K CB 2.247 34.894 32.500 0.245 0.000 1.103 33 K HN 0.386 nan 8.250 nan 0.000 0.441 34 K N 4.431 124.860 120.400 0.048 0.000 2.276 34 K HA 0.186 4.531 4.320 0.042 0.000 0.283 34 K C -0.447 175.996 176.600 -0.260 0.000 1.044 34 K CA -0.444 55.708 56.287 -0.225 0.000 0.944 34 K CB 0.591 32.987 32.500 -0.173 0.000 1.012 34 K HN 0.475 nan 8.250 nan 0.000 0.472 35 I N 4.047 124.382 120.570 -0.392 0.000 2.312 35 I HA 0.151 4.346 4.170 0.042 0.000 0.290 35 I C 0.838 176.718 176.117 -0.395 0.000 1.008 35 I CA -0.232 60.812 61.300 -0.428 0.000 1.226 35 I CB 0.698 38.308 38.000 -0.651 0.000 1.371 35 I HN 0.650 nan 8.210 nan 0.000 0.468 36 R N 5.357 125.674 120.500 -0.304 0.000 2.347 36 R HA 0.760 5.125 4.340 0.042 0.000 0.304 36 R C -0.420 175.757 176.300 -0.205 0.000 1.072 36 R CA -0.004 55.953 56.100 -0.238 0.000 0.980 36 R CB 0.020 30.203 30.300 -0.195 0.000 0.986 36 R HN 0.721 nan 8.270 nan 0.000 0.448 45 P HA 0.128 nan 4.420 nan 0.000 0.260 45 P C 0.741 178.035 177.300 -0.010 0.000 1.185 45 P CA 1.231 64.336 63.100 0.008 0.000 0.763 45 P CB 0.679 32.392 31.700 0.022 0.000 0.776 46 S N 1.352 117.054 115.700 0.004 0.000 2.402 46 S HA -0.150 4.345 4.470 0.042 0.000 0.229 46 S C 1.623 176.215 174.600 -0.013 0.000 1.021 46 S CA 1.700 59.902 58.200 0.003 0.000 0.974 46 S CB -0.960 62.252 63.200 0.020 0.000 0.800 46 S HN 0.439 nan 8.310 nan 0.000 0.484 47 T N 2.390 116.936 114.554 -0.014 0.000 2.777 47 T HA 0.137 4.513 4.350 0.042 0.000 0.266 47 T C 2.208 176.872 174.700 -0.059 0.000 1.040 47 T CA 1.338 63.422 62.100 -0.026 0.000 1.141 47 T CB -0.796 68.063 68.868 -0.015 0.000 0.868 47 T HN 0.640 nan 8.240 nan 0.000 0.444 48 A N 1.568 124.352 122.820 -0.060 0.000 1.902 48 A HA -0.032 4.314 4.320 0.042 0.000 0.217 48 A C 2.215 179.729 177.584 -0.117 0.000 1.181 48 A CA 0.995 52.962 52.037 -0.115 0.000 0.623 48 A CB -0.625 18.382 19.000 0.013 0.000 0.818 48 A HN 0.374 nan 8.150 nan 0.000 0.443 49 I N 0.028 120.547 120.570 -0.084 0.000 2.163 49 I HA -0.241 3.954 4.170 0.042 0.000 0.243 49 I C 2.571 178.652 176.117 -0.060 0.000 1.085 49 I CA 1.677 62.924 61.300 -0.089 0.000 1.347 49 I CB -1.266 36.677 38.000 -0.095 0.000 1.044 49 I HN 0.393 nan 8.210 nan 0.000 0.408 50 R N 0.197 120.670 120.500 -0.046 0.000 2.115 50 R HA -0.173 4.192 4.340 0.042 0.000 0.226 50 R C 2.141 178.410 176.300 -0.051 0.000 1.100 50 R CA 1.026 57.106 56.100 -0.034 0.000 0.980 50 R CB -0.235 30.053 30.300 -0.019 0.000 0.875 50 R HN 0.300 nan 8.270 nan 0.000 0.445 51 E N 1.123 121.274 120.200 -0.082 0.000 2.047 51 E HA -0.113 4.262 4.350 0.042 0.000 0.191 51 E C 1.816 178.344 176.600 -0.120 0.000 0.987 51 E CA 0.951 57.288 56.400 -0.104 0.000 0.799 51 E CB 0.035 29.643 29.700 -0.153 0.000 0.752 51 E HN 0.079 nan 8.360 nan 0.000 0.449 52 I N 0.682 121.160 120.570 -0.155 0.000 2.286 52 I HA -0.220 3.975 4.170 0.042 0.000 0.248 52 I C 2.126 178.202 176.117 -0.067 0.000 1.115 52 I CA 1.171 62.395 61.300 -0.127 0.000 1.392 52 I CB -1.117 36.817 38.000 -0.111 0.000 1.065 52 I HN 0.087 nan 8.210 nan 0.000 0.418 53 S N 0.771 116.440 115.700 -0.052 0.000 2.383 53 S HA -0.094 4.402 4.470 0.042 0.000 0.227 53 S C 1.955 176.541 174.600 -0.024 0.000 1.026 53 S CA 0.763 58.946 58.200 -0.029 0.000 0.981 53 S CB -0.165 63.027 63.200 -0.014 0.000 0.818 53 S HN 0.242 nan 8.310 nan 0.000 0.472 54 L N 1.630 122.836 121.223 -0.028 0.000 2.083 54 L HA 0.015 4.381 4.340 0.042 0.000 0.209 54 L C 2.037 178.895 176.870 -0.021 0.000 1.083 54 L CA 1.447 56.275 54.840 -0.020 0.000 0.752 54 L CB -1.456 40.591 42.059 -0.019 0.000 0.899 54 L HN 0.344 nan 8.230 nan 0.000 0.433 55 L N -0.902 120.308 121.223 -0.022 0.000 2.191 55 L HA -0.235 4.131 4.340 0.042 0.000 0.212 55 L C 2.407 179.280 176.870 0.004 0.000 1.103 55 L CA 0.950 55.790 54.840 0.001 0.000 0.769 55 L CB -0.473 41.594 42.059 0.013 0.000 0.908 55 L HN 0.272 nan 8.230 nan 0.000 0.438 56 K N -0.154 120.236 120.400 -0.016 0.000 2.280 56 K HA -0.133 4.213 4.320 0.042 0.000 0.202 56 K C 1.588 178.185 176.600 -0.004 0.000 1.047 56 K CA 0.845 57.120 56.287 -0.020 0.000 0.942 56 K CB 0.104 32.589 32.500 -0.026 0.000 0.739 56 K HN 0.311 nan 8.250 nan 0.000 0.457 57 E N 0.275 120.474 120.200 -0.002 0.000 2.447 57 E HA -0.033 4.342 4.350 0.042 0.000 0.195 57 E C 0.253 176.863 176.600 0.016 0.000 1.028 57 E CA 0.101 56.504 56.400 0.005 0.000 0.876 57 E CB 0.119 29.820 29.700 0.003 0.000 0.885 57 E HN 0.074 nan 8.360 nan 0.000 0.500 58 L N 2.692 123.925 121.223 0.017 0.000 2.399 58 L HA 0.152 4.518 4.340 0.042 0.000 0.257 58 L C -0.891 176.089 176.870 0.183 0.000 1.236 58 L CA 0.131 55.016 54.840 0.075 0.000 1.144 58 L CB -0.782 41.269 42.059 -0.012 0.000 1.379 58 L HN -0.167 nan 8.230 nan 0.000 0.414 59 N N 2.202 120.971 118.700 0.114 0.000 2.408 59 N HA 0.507 5.273 4.740 0.042 0.000 0.280 59 N C -1.240 174.052 175.510 -0.364 0.000 1.002 59 N CA -0.633 52.377 53.050 -0.066 0.000 0.907 59 N CB 0.940 39.395 38.487 -0.054 0.000 1.161 59 N HN 0.501 nan 8.380 nan 0.000 0.488 60 H N 1.230 120.023 119.070 -0.462 0.000 3.046 60 H HA 0.277 4.858 4.556 0.042 0.000 0.363 60 H C -2.293 172.844 175.328 -0.318 0.000 1.203 60 H CA -1.635 54.040 56.048 -0.622 0.000 1.169 60 H CB 1.948 31.104 29.762 -1.010 0.000 1.851 60 H HN 0.305 nan 8.280 nan 0.000 0.546 61 P HA -0.031 nan 4.420 nan 0.000 0.222 61 P C -0.234 177.005 177.300 -0.101 0.000 1.147 61 P CA 1.173 64.087 63.100 -0.310 0.000 0.790 61 P CB 0.206 31.686 31.700 -0.368 0.000 0.780 62 N N -0.891 117.886 118.700 0.128 0.000 2.279 62 N HA 0.116 4.881 4.740 0.042 0.000 0.226 62 N C -0.422 175.127 175.510 0.065 0.000 1.126 62 N CA -0.019 53.094 53.050 0.106 0.000 0.846 62 N CB 0.222 38.769 38.487 0.100 0.000 1.050 62 N HN 0.039 nan 8.380 nan 0.000 0.502 63 I N 1.276 121.881 120.570 0.058 0.000 2.418 63 I HA 0.232 4.428 4.170 0.042 0.000 0.287 63 I C 0.190 176.345 176.117 0.065 0.000 1.008 63 I CA -0.989 60.341 61.300 0.050 0.000 1.104 63 I CB 1.567 39.574 38.000 0.011 0.000 1.264 63 I HN -0.231 nan 8.210 nan 0.000 0.438 64 V N 6.308 126.270 119.914 0.080 0.000 2.539 64 V HA -0.087 4.059 4.120 0.042 0.000 0.300 64 V C 0.988 177.220 176.094 0.229 0.000 1.019 64 V CA 0.071 62.430 62.300 0.099 0.000 1.160 64 V CB 0.018 31.842 31.823 0.002 0.000 0.901 64 V HN 0.682 nan 8.190 nan 0.000 0.481 65 K N 4.900 125.414 120.400 0.189 0.000 2.383 65 K HA 0.198 4.544 4.320 0.042 0.000 0.286 65 K C -0.416 176.310 176.600 0.210 0.000 1.051 65 K CA -0.724 55.659 56.287 0.160 0.000 0.974 65 K CB 0.547 33.093 32.500 0.077 0.000 0.968 65 K HN 0.527 nan 8.250 nan 0.000 0.475 66 L N 6.793 128.073 121.223 0.096 0.000 2.325 66 L HA 0.111 4.476 4.340 0.042 0.000 0.284 66 L C 0.369 177.141 176.870 -0.164 0.000 1.089 66 L CA 0.418 55.114 54.840 -0.239 0.000 0.836 66 L CB 0.426 42.316 42.059 -0.282 0.000 1.184 66 L HN 0.846 nan 8.230 nan 0.000 0.444 67 L N 3.036 124.157 121.223 -0.170 0.000 2.127 67 L HA 0.232 4.597 4.340 0.042 0.000 0.203 67 L C 0.146 176.981 176.870 -0.058 0.000 1.080 67 L CA 0.570 55.375 54.840 -0.057 0.000 0.768 67 L CB -0.035 42.026 42.059 0.005 0.000 0.924 67 L HN 0.627 nan 8.230 nan 0.000 0.444 68 D N -1.532 118.804 120.400 -0.107 0.000 2.803 68 D HA 0.310 4.975 4.640 0.042 0.000 0.218 68 D C -1.325 174.927 176.300 -0.081 0.000 1.245 68 D CA -0.173 53.797 54.000 -0.051 0.000 0.821 68 D CB 3.486 44.305 40.800 0.031 0.000 1.626 68 D HN -0.379 nan 8.370 nan 0.000 0.487 69 V N 2.748 122.644 119.914 -0.030 0.000 2.398 69 V HA 0.504 4.650 4.120 0.042 0.000 0.286 69 V C 0.288 176.429 176.094 0.078 0.000 1.026 69 V CA -0.573 61.730 62.300 0.005 0.000 0.868 69 V CB 1.472 33.294 31.823 -0.000 0.000 0.982 69 V HN 0.371 nan 8.190 nan 0.000 0.443 70 I N 4.763 125.413 120.570 0.132 0.000 2.382 70 I HA 0.355 4.550 4.170 0.042 0.000 0.285 70 I C -0.667 175.618 176.117 0.279 0.000 1.007 70 I CA -0.440 60.976 61.300 0.193 0.000 1.142 70 I CB 0.993 39.110 38.000 0.195 0.000 1.289 70 I HN 0.647 nan 8.210 nan 0.000 0.453 71 H N 5.766 124.897 119.070 0.102 0.000 2.645 71 H HA 0.469 5.051 4.556 0.043 0.000 0.257 71 H C -0.934 174.440 175.328 0.076 0.000 1.269 71 H CA -0.658 55.440 56.048 0.082 0.000 1.409 71 H CB 0.561 30.353 29.762 0.051 0.000 1.434 71 H HN 0.640 nan 8.280 nan 0.000 0.505 72 T N 0.587 115.206 114.554 0.110 0.000 2.909 72 T HA 0.399 4.775 4.350 0.042 0.000 0.299 72 T C 0.045 174.778 174.700 0.055 0.000 1.073 72 T CA -0.985 61.120 62.100 0.009 0.000 0.999 72 T CB 1.859 70.752 68.868 0.043 0.000 1.098 72 T HN 0.366 nan 8.240 nan 0.000 0.477 73 E N 1.042 121.242 120.200 -0.001 0.000 2.389 73 E HA -0.223 4.152 4.350 0.042 0.000 0.243 73 E C -0.049 176.576 176.600 0.042 0.000 1.154 73 E CA 0.834 57.248 56.400 0.023 0.000 0.723 73 E CB -2.222 27.508 29.700 0.051 0.000 1.261 73 E HN 0.911 nan 8.360 nan 0.000 0.390 74 N N -0.814 117.901 118.700 0.025 0.000 2.696 74 N HA -0.272 4.494 4.740 0.042 0.000 0.249 74 N C -0.710 174.874 175.510 0.123 0.000 1.090 74 N CA 1.793 54.898 53.050 0.093 0.000 0.716 74 N CB -0.218 38.305 38.487 0.060 0.000 1.020 74 N HN 0.377 nan 8.380 nan 0.000 0.548 75 K N -0.070 120.422 120.400 0.154 0.000 2.328 75 K HA 0.588 4.934 4.320 0.042 0.000 0.246 75 K C -1.021 175.637 176.600 0.096 0.000 0.955 75 K CA -1.017 55.317 56.287 0.078 0.000 0.817 75 K CB 2.032 34.565 32.500 0.055 0.000 1.208 75 K HN -0.090 nan 8.250 nan 0.000 0.432 76 L N 2.830 123.947 121.223 -0.176 0.000 2.325 76 L HA 0.417 4.783 4.340 0.042 0.000 0.281 76 L C -1.711 174.907 176.870 -0.419 0.000 1.004 76 L CA -0.339 54.399 54.840 -0.168 0.000 0.823 76 L CB 0.587 42.533 42.059 -0.189 0.000 1.236 76 L HN 0.472 nan 8.230 nan 0.000 0.415 77 Y N 4.782 125.079 120.300 -0.006 0.000 2.429 77 Y HA 0.646 5.221 4.550 0.042 0.000 0.342 77 Y C -0.478 175.395 175.900 -0.046 0.000 1.004 77 Y CA -0.809 57.271 58.100 -0.033 0.000 1.075 77 Y CB 1.811 40.242 38.460 -0.048 0.000 1.214 77 Y HN 0.336 nan 8.280 nan 0.000 0.455 78 L N 3.650 124.923 121.223 0.083 0.000 2.322 78 L HA 0.670 5.036 4.340 0.042 0.000 0.281 78 L C -1.044 175.759 176.870 -0.112 0.000 1.014 78 L CA -1.161 53.643 54.840 -0.060 0.000 0.815 78 L CB 1.638 43.682 42.059 -0.025 0.000 1.247 78 L HN 0.330 nan 8.230 nan 0.000 0.421 79 V N 3.148 122.910 119.914 -0.254 0.000 2.357 79 V HA 0.431 4.577 4.120 0.042 0.000 0.284 79 V C -0.404 175.546 176.094 -0.240 0.000 1.018 79 V CA -0.385 61.804 62.300 -0.185 0.000 0.841 79 V CB 1.139 32.875 31.823 -0.145 0.000 0.991 79 V HN 0.387 nan 8.190 nan 0.000 0.437 80 F N 1.293 121.263 119.950 0.032 0.000 2.470 80 F HA 0.420 4.975 4.527 0.047 0.000 0.329 80 F C 0.815 176.659 175.800 0.074 0.000 1.072 80 F CA -0.829 57.203 58.000 0.053 0.000 0.989 80 F CB 1.157 40.188 39.000 0.052 0.000 1.193 80 F HN 0.500 nan 8.300 nan 0.000 0.481 81 E N 2.010 122.377 120.200 0.279 0.000 2.708 81 E HA -0.137 4.238 4.350 0.042 0.000 0.260 81 E C -1.112 175.612 176.600 0.208 0.000 0.937 81 E CA 0.055 56.577 56.400 0.202 0.000 0.953 81 E CB 0.345 30.133 29.700 0.146 0.000 0.915 81 E HN 0.477 nan 8.360 nan 0.000 0.487 82 F N 5.102 125.078 119.950 0.043 0.000 2.410 82 F HA 0.351 4.904 4.527 0.044 0.000 0.348 82 F C -0.965 174.796 175.800 -0.066 0.000 1.106 82 F CA -0.590 57.392 58.000 -0.030 0.000 1.163 82 F CB 0.497 39.446 39.000 -0.085 0.000 1.129 82 F HN 0.349 nan 8.300 nan 0.000 0.516 83 L N 5.677 126.302 121.223 -0.996 0.000 2.354 83 L HA 0.324 4.689 4.340 0.042 0.000 0.269 83 L C 0.022 176.238 176.870 -1.090 0.000 1.005 83 L CA -0.418 53.987 54.840 -0.724 0.000 0.819 83 L CB 1.966 43.811 42.059 -0.357 0.000 1.311 83 L HN 0.635 nan 8.230 nan 0.000 0.423 84 H N -0.646 118.121 119.070 -0.506 0.000 2.563 84 H HA 0.330 4.910 4.556 0.040 0.000 0.264 84 H C -0.432 174.799 175.328 -0.161 0.000 0.957 84 H CA 0.374 56.262 56.048 -0.266 0.000 1.173 84 H CB 0.515 30.285 29.762 0.012 0.000 1.420 84 H HN 0.326 nan 8.280 nan 0.000 0.551 85 Q N 0.758 120.505 119.800 -0.090 0.000 2.377 85 Q HA 0.202 4.567 4.340 0.042 0.000 0.279 85 Q C -1.370 174.567 176.000 -0.105 0.000 1.049 85 Q CA -0.725 55.046 55.803 -0.054 0.000 0.825 85 Q CB 2.957 31.676 28.738 -0.032 0.000 1.401 85 Q HN 0.349 nan 8.270 nan 0.000 0.404 86 D N -0.210 120.154 120.400 -0.062 0.000 2.392 86 D HA 0.228 4.893 4.640 0.042 0.000 0.246 86 D C 0.577 176.868 176.300 -0.016 0.000 1.013 86 D CA -0.771 53.181 54.000 -0.079 0.000 0.993 86 D CB 1.026 41.778 40.800 -0.081 0.000 1.219 86 D HN 0.370 nan 8.370 nan 0.000 0.538 87 L N 0.267 121.467 121.223 -0.039 0.000 2.191 87 L HA -0.033 4.333 4.340 0.042 0.000 0.212 87 L C 2.013 178.957 176.870 0.123 0.000 1.103 87 L CA 1.649 56.523 54.840 0.057 0.000 0.769 87 L CB -0.600 41.453 42.059 -0.011 0.000 0.908 87 L HN 0.608 nan 8.230 nan 0.000 0.438 88 K N -0.075 120.359 120.400 0.057 0.000 2.001 88 K HA -0.274 4.071 4.320 0.042 0.000 0.208 88 K C 2.285 178.935 176.600 0.083 0.000 1.048 88 K CA 1.854 58.180 56.287 0.065 0.000 0.932 88 K CB -0.129 32.389 32.500 0.029 0.000 0.715 88 K HN 0.263 nan 8.250 nan 0.000 0.437 89 K N -0.115 120.333 120.400 0.081 0.000 2.074 89 K HA -0.201 4.145 4.320 0.042 0.000 0.209 89 K C 2.019 178.709 176.600 0.149 0.000 1.048 89 K CA 1.798 58.142 56.287 0.095 0.000 0.926 89 K CB -0.366 32.185 32.500 0.085 0.000 0.713 89 K HN 0.157 nan 8.250 nan 0.000 0.444 90 F N 0.809 120.774 119.950 0.025 0.000 2.259 90 F HA -0.029 4.531 4.527 0.055 0.000 0.298 90 F C 1.869 177.709 175.800 0.068 0.000 1.088 90 F CA 1.262 59.293 58.000 0.051 0.000 1.358 90 F CB -0.031 39.008 39.000 0.066 0.000 1.040 90 F HN 0.026 nan 8.300 nan 0.000 0.505 91 M N -0.236 119.393 119.600 0.049 0.000 2.099 91 M HA -0.193 4.312 4.480 0.042 0.000 0.262 91 M C 1.764 178.025 176.300 -0.065 0.000 1.067 91 M CA 1.681 56.955 55.300 -0.043 0.000 1.124 91 M CB -0.564 32.071 32.600 0.058 0.000 1.353 91 M HN -0.006 nan 8.290 nan 0.000 0.410 92 D N 0.735 121.130 120.400 -0.008 0.000 2.123 92 D HA -0.112 4.553 4.640 0.042 0.000 0.196 92 D C 1.883 178.164 176.300 -0.032 0.000 0.992 92 D CA 1.653 55.650 54.000 -0.005 0.000 0.833 92 D CB -0.239 40.575 40.800 0.024 0.000 0.954 92 D HN 0.331 nan 8.370 nan 0.000 0.455 93 A N 0.380 123.174 122.820 -0.044 0.000 2.067 93 A HA -0.079 4.266 4.320 0.042 0.000 0.219 93 A C 1.829 179.349 177.584 -0.107 0.000 1.158 93 A CA 1.659 53.668 52.037 -0.047 0.000 0.661 93 A CB -0.160 18.842 19.000 0.002 0.000 0.801 93 A HN 0.257 nan 8.150 nan 0.000 0.452 94 S N -1.967 113.612 115.700 -0.202 0.000 2.741 94 S HA 0.584 5.080 4.470 0.042 0.000 0.247 94 S C 1.065 175.580 174.600 -0.141 0.000 1.050 94 S CA 0.428 58.496 58.200 -0.219 0.000 1.025 94 S CB 0.293 63.228 63.200 -0.441 0.000 0.897 94 S HN 0.643 nan 8.310 nan 0.000 0.508 95 A N 1.093 123.858 122.820 -0.091 0.000 2.072 95 A HA 0.303 4.649 4.320 0.042 0.000 0.216 95 A C 1.835 179.390 177.584 -0.049 0.000 1.156 95 A CA 0.493 52.493 52.037 -0.061 0.000 0.701 95 A CB -0.483 18.493 19.000 -0.040 0.000 0.816 95 A HN 0.502 nan 8.150 nan 0.000 0.458 96 L N -0.863 120.332 121.223 -0.046 0.000 2.083 96 L HA -0.072 4.293 4.340 0.042 0.000 0.209 96 L C 2.532 179.379 176.870 -0.038 0.000 1.083 96 L CA 2.454 57.272 54.840 -0.036 0.000 0.752 96 L CB -0.497 41.544 42.059 -0.031 0.000 0.899 96 L HN 0.443 nan 8.230 nan 0.000 0.433 97 T N -2.004 112.522 114.554 -0.046 0.000 2.975 97 T HA 0.434 4.810 4.350 0.042 0.000 0.257 97 T C 0.671 175.345 174.700 -0.044 0.000 1.003 97 T CA 0.483 62.558 62.100 -0.042 0.000 0.932 97 T CB -0.223 68.621 68.868 -0.041 0.000 1.087 97 T HN 0.500 nan 8.240 nan 0.000 0.512 98 G N 1.693 110.460 108.800 -0.056 0.000 2.757 98 G HA2 -0.154 3.832 3.960 0.042 0.000 0.686 98 G HA3 -0.154 3.832 3.960 0.042 0.000 0.686 98 G C -0.456 174.406 174.900 -0.063 0.000 1.452 98 G CA -0.469 44.599 45.100 -0.053 0.000 0.922 98 G HN 0.608 nan 8.290 nan 0.000 0.588 99 I N 2.772 123.305 120.570 -0.061 0.000 2.752 99 I HA 0.099 4.294 4.170 0.042 0.000 0.289 99 I C -1.343 174.787 176.117 0.021 0.000 1.197 99 I CA -1.071 60.215 61.300 -0.023 0.000 1.432 99 I CB 0.421 38.473 38.000 0.086 0.000 1.359 99 I HN 0.278 nan 8.210 nan 0.000 0.571 100 P HA -0.035 nan 4.420 nan 0.000 0.268 100 P C 0.551 177.871 177.300 0.033 0.000 1.205 100 P CA -0.299 62.812 63.100 0.018 0.000 0.771 100 P CB 0.669 32.374 31.700 0.009 0.000 0.858 101 L N 6.219 127.467 121.223 0.041 0.000 2.043 101 L HA -0.124 4.241 4.340 0.042 0.000 0.212 101 L C -0.955 175.933 176.870 0.031 0.000 1.075 101 L CA 2.530 57.413 54.840 0.072 0.000 0.752 101 L CB -1.909 40.198 42.059 0.080 0.000 0.891 101 L HN 0.391 nan 8.230 nan 0.000 0.432 102 P HA -0.166 nan 4.420 nan 0.000 0.218 102 P C 1.819 179.073 177.300 -0.076 0.000 1.148 102 P CA 1.115 64.178 63.100 -0.062 0.000 0.822 102 P CB -0.059 31.604 31.700 -0.062 0.000 0.784 103 L N -1.019 120.153 121.223 -0.085 0.000 2.131 103 L HA -0.011 4.355 4.340 0.042 0.000 0.206 103 L C 2.151 178.891 176.870 -0.217 0.000 1.087 103 L CA 1.370 56.076 54.840 -0.223 0.000 0.767 103 L CB -1.050 40.878 42.059 -0.219 0.000 0.917 103 L HN -0.152 nan 8.230 nan 0.000 0.441 104 I N -0.321 120.257 120.570 0.014 0.000 2.127 104 I HA -0.377 3.818 4.170 0.042 0.000 0.241 104 I C 2.558 178.802 176.117 0.212 0.000 1.075 104 I CA 1.779 63.191 61.300 0.186 0.000 1.334 104 I CB -0.429 37.738 38.000 0.279 0.000 1.040 104 I HN 0.296 nan 8.210 nan 0.000 0.405 105 K N 0.565 121.061 120.400 0.160 0.000 2.032 105 K HA -0.238 4.108 4.320 0.042 0.000 0.209 105 K C 2.387 179.112 176.600 0.209 0.000 1.048 105 K CA 1.963 58.344 56.287 0.156 0.000 0.927 105 K CB -0.173 32.237 32.500 -0.150 0.000 0.712 105 K HN 0.165 nan 8.250 nan 0.000 0.441 106 S N -0.493 115.247 115.700 0.067 0.000 2.359 106 S HA -0.189 4.306 4.470 0.042 0.000 0.224 106 S C 1.972 176.725 174.600 0.256 0.000 1.035 106 S CA 1.263 59.521 58.200 0.097 0.000 1.018 106 S CB -0.424 62.753 63.200 -0.039 0.000 0.876 106 S HN 0.398 nan 8.310 nan 0.000 0.448 107 Y N 1.096 121.471 120.300 0.125 0.000 2.145 107 Y HA 0.010 4.582 4.550 0.036 0.000 0.286 107 Y C 2.356 178.309 175.900 0.088 0.000 1.145 107 Y CA 0.655 58.809 58.100 0.090 0.000 1.148 107 Y CB -1.343 37.170 38.460 0.089 0.000 0.981 107 Y HN 0.306 nan 8.280 nan 0.000 0.507 108 L N -0.734 120.662 121.223 0.287 0.000 2.042 108 L HA -0.233 4.132 4.340 0.042 0.000 0.210 108 L C 2.251 179.205 176.870 0.140 0.000 1.076 108 L CA 1.557 56.502 54.840 0.175 0.000 0.749 108 L CB -1.198 40.909 42.059 0.080 0.000 0.893 108 L HN 0.145 nan 8.230 nan 0.000 0.432 109 F N 0.163 120.081 119.950 -0.054 0.000 2.102 109 F HA -0.254 4.297 4.527 0.040 0.000 0.298 109 F C 2.488 178.156 175.800 -0.220 0.000 1.105 109 F CA 2.031 59.771 58.000 -0.433 0.000 1.239 109 F CB -0.348 38.409 39.000 -0.405 0.000 0.991 109 F HN 0.236 nan 8.300 nan 0.000 0.474 110 Q N 0.034 119.841 119.800 0.011 0.000 2.079 110 Q HA -0.169 4.197 4.340 0.042 0.000 0.200 110 Q C 2.365 178.300 176.000 -0.108 0.000 0.974 110 Q CA 1.839 57.597 55.803 -0.075 0.000 0.840 110 Q CB -0.332 28.442 28.738 0.061 0.000 0.898 110 Q HN 0.460 nan 8.270 nan 0.000 0.430 111 L N 0.326 121.516 121.223 -0.055 0.000 2.046 111 L HA -0.221 4.145 4.340 0.042 0.000 0.208 111 L C 2.322 179.132 176.870 -0.099 0.000 1.077 111 L CA 1.006 55.812 54.840 -0.057 0.000 0.747 111 L CB -0.481 41.566 42.059 -0.022 0.000 0.896 111 L HN 0.255 nan 8.230 nan 0.000 0.432 112 L N -0.729 120.415 121.223 -0.131 0.000 2.083 112 L HA -0.249 4.116 4.340 0.042 0.000 0.209 112 L C 2.719 179.448 176.870 -0.234 0.000 1.083 112 L CA 1.280 56.026 54.840 -0.156 0.000 0.752 112 L CB -0.452 41.510 42.059 -0.161 0.000 0.899 112 L HN 0.343 nan 8.230 nan 0.000 0.433 113 Q N -0.521 119.084 119.800 -0.325 0.000 2.079 113 Q HA -0.143 4.222 4.340 0.042 0.000 0.200 113 Q C 2.343 178.131 176.000 -0.353 0.000 0.974 113 Q CA 1.401 57.023 55.803 -0.301 0.000 0.840 113 Q CB -0.398 28.178 28.738 -0.270 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.430 114 G N 0.905 109.506 108.800 -0.332 0.000 2.418 114 G HA2 -0.221 3.764 3.960 0.042 0.000 0.217 114 G HA3 -0.221 3.764 3.960 0.042 0.000 0.217 114 G C 1.398 176.069 174.900 -0.383 0.000 1.158 114 G CA 0.475 45.312 45.100 -0.438 0.000 0.771 114 G HN 0.160 nan 8.290 nan 0.000 0.545 115 L N 0.573 121.635 121.223 -0.269 0.000 2.017 115 L HA -0.080 4.285 4.340 0.042 0.000 0.208 115 L C 3.456 180.041 176.870 -0.474 0.000 1.073 115 L CA 1.134 55.740 54.840 -0.391 0.000 0.745 115 L CB -0.574 41.313 42.059 -0.287 0.000 0.894 115 L HN 0.334 nan 8.230 nan 0.000 0.432 116 A N -0.070 122.603 122.820 -0.245 0.000 1.940 116 A HA -0.292 4.054 4.320 0.042 0.000 0.219 116 A C 2.150 179.692 177.584 -0.070 0.000 1.176 116 A CA 1.789 53.766 52.037 -0.101 0.000 0.631 116 A CB -0.814 18.146 19.000 -0.068 0.000 0.814 116 A HN 0.435 nan 8.150 nan 0.000 0.446 117 F N 0.419 120.196 119.950 -0.288 0.000 2.060 117 F HA -0.210 4.342 4.527 0.041 0.000 0.295 117 F C 2.481 178.220 175.800 -0.102 0.000 1.120 117 F CA 1.817 59.689 58.000 -0.213 0.000 1.205 117 F CB -0.767 37.959 39.000 -0.457 0.000 0.986 117 F HN 0.286 nan 8.300 nan 0.000 0.470 118 C N 0.491 119.561 119.300 -0.382 0.000 2.429 118 C HA -0.196 4.290 4.460 0.042 0.000 0.277 118 C C 2.669 177.629 174.990 -0.051 0.000 1.262 118 C CA 1.542 60.314 59.018 -0.410 0.000 1.733 118 C CB -1.907 25.348 27.740 -0.809 0.000 2.010 118 C HN 0.574 nan 8.230 nan 0.000 0.483 119 H N 1.039 120.078 119.070 -0.052 0.000 2.387 119 H HA -0.145 4.436 4.556 0.042 0.000 0.299 119 H C 2.491 177.792 175.328 -0.045 0.000 1.090 119 H CA 1.530 57.587 56.048 0.014 0.000 1.332 119 H CB -0.105 29.690 29.762 0.054 0.000 1.386 119 H HN 0.619 nan 8.280 nan 0.000 0.516 120 S N 0.495 116.202 115.700 0.011 0.000 2.419 120 S HA -0.183 4.312 4.470 0.042 0.000 0.233 120 S C 1.212 175.659 174.600 -0.254 0.000 1.016 120 S CA 1.297 59.426 58.200 -0.119 0.000 0.974 120 S CB -0.344 62.757 63.200 -0.165 0.000 0.786 120 S HN 0.533 nan 8.310 nan 0.000 0.492 121 H N 1.513 120.452 119.070 -0.219 0.000 2.519 121 H HA 0.436 5.017 4.556 0.042 0.000 0.289 121 H C 0.332 175.609 175.328 -0.085 0.000 1.040 121 H CA -0.163 55.771 56.048 -0.190 0.000 1.165 121 H CB 0.122 29.694 29.762 -0.316 0.000 1.462 121 H HN 0.175 nan 8.280 nan 0.000 0.555 122 R N -0.839 119.691 120.500 0.050 0.000 3.770 122 R HA -0.129 4.236 4.340 0.042 0.000 0.305 122 R C -0.903 175.464 176.300 0.112 0.000 1.184 122 R CA 0.411 56.550 56.100 0.064 0.000 0.823 122 R CB -2.762 27.558 30.300 0.032 0.000 1.285 122 R HN 0.115 nan 8.270 nan 0.000 0.499 123 V N 2.653 122.665 119.914 0.164 0.000 2.394 123 V HA 0.446 4.591 4.120 0.042 0.000 0.282 123 V C 0.919 177.282 176.094 0.448 0.000 1.031 123 V CA -0.601 61.837 62.300 0.230 0.000 0.881 123 V CB 1.795 33.716 31.823 0.164 0.000 0.982 123 V HN 0.128 nan 8.190 nan 0.000 0.451 124 L N 2.707 124.142 121.223 0.353 0.000 2.334 124 L HA 0.583 4.949 4.340 0.042 0.000 0.270 124 L C 1.053 177.956 176.870 0.054 0.000 1.018 124 L CA -0.775 54.272 54.840 0.344 0.000 0.811 124 L CB 1.056 43.225 42.059 0.183 0.000 1.271 124 L HN 0.604 nan 8.230 nan 0.000 0.443 125 H N 0.620 119.455 119.070 -0.392 0.000 2.306 125 H HA 0.084 4.667 4.556 0.045 0.000 0.307 125 H C 1.491 176.650 175.328 -0.281 0.000 1.061 125 H CA 1.568 57.175 56.048 -0.735 0.000 1.359 125 H CB 0.401 29.517 29.762 -1.075 0.000 1.407 125 H HN 0.679 nan 8.280 nan 0.000 0.517 126 R N -1.085 119.424 120.500 0.014 0.000 3.746 126 R HA -0.206 4.160 4.340 0.042 0.000 0.465 126 R C -0.657 175.665 176.300 0.037 0.000 0.725 126 R CA 1.505 57.584 56.100 -0.035 0.000 1.545 126 R CB -1.485 28.716 30.300 -0.166 0.000 2.197 126 R HN 0.524 nan 8.270 nan 0.000 0.438 127 D N 0.308 120.857 120.400 0.248 0.000 2.908 127 D HA 0.262 4.927 4.640 0.042 0.000 0.361 127 D C -0.318 175.964 176.300 -0.031 0.000 1.416 127 D CA -0.214 53.872 54.000 0.144 0.000 0.796 127 D CB 0.265 41.128 40.800 0.106 0.000 1.185 127 D HN 0.172 nan 8.370 nan 0.000 0.451 128 L N 1.748 122.809 121.223 -0.270 0.000 2.525 128 L HA 0.148 4.514 4.340 0.042 0.000 0.278 128 L C 0.644 177.308 176.870 -0.343 0.000 1.218 128 L CA 0.686 55.243 54.840 -0.472 0.000 0.878 128 L CB 0.242 42.080 42.059 -0.368 0.000 1.127 128 L HN 0.187 nan 8.230 nan 0.000 0.492 129 K N 2.038 122.171 120.400 -0.444 0.000 2.610 129 K HA 0.299 4.645 4.320 0.042 0.000 0.278 129 K C -2.927 173.415 176.600 -0.430 0.000 0.964 129 K CA -1.494 54.431 56.287 -0.602 0.000 0.859 129 K CB 1.441 33.756 32.500 -0.308 0.000 1.434 129 K HN -0.040 nan 8.250 nan 0.000 0.410 130 P HA -0.197 nan 4.420 nan 0.000 0.217 130 P C 1.035 178.245 177.300 -0.150 0.000 1.148 130 P CA 1.461 64.440 63.100 -0.202 0.000 0.834 130 P CB 0.215 31.861 31.700 -0.090 0.000 0.783 131 Q N -1.103 118.609 119.800 -0.147 0.000 2.291 131 Q HA -0.116 4.249 4.340 0.042 0.000 0.205 131 Q C 0.864 176.786 176.000 -0.130 0.000 0.970 131 Q CA 1.161 56.894 55.803 -0.117 0.000 0.876 131 Q CB -0.380 28.294 28.738 -0.106 0.000 0.935 131 Q HN 0.404 nan 8.270 nan 0.000 0.455 132 N N -0.799 117.808 118.700 -0.155 0.000 2.238 132 N HA 0.094 4.859 4.740 0.042 0.000 0.222 132 N C -0.732 174.682 175.510 -0.159 0.000 1.133 132 N CA 0.014 52.978 53.050 -0.142 0.000 0.854 132 N CB 0.201 38.635 38.487 -0.088 0.000 1.041 132 N HN 0.018 nan 8.380 nan 0.000 0.510 133 L N 1.015 122.133 121.223 -0.175 0.000 2.276 133 L HA 0.497 4.863 4.340 0.042 0.000 0.286 133 L C -0.585 176.166 176.870 -0.199 0.000 1.024 133 L CA -0.671 54.059 54.840 -0.183 0.000 0.826 133 L CB 1.273 43.216 42.059 -0.193 0.000 1.211 133 L HN -0.001 nan 8.230 nan 0.000 0.422 134 L N 5.191 126.291 121.223 -0.205 0.000 2.334 134 L HA 0.662 5.028 4.340 0.042 0.000 0.276 134 L C -0.171 176.547 176.870 -0.254 0.000 1.014 134 L CA -0.787 53.922 54.840 -0.218 0.000 0.815 134 L CB 2.167 44.100 42.059 -0.210 0.000 1.268 134 L HN 0.556 nan 8.230 nan 0.000 0.428 135 I N -0.375 120.038 120.570 -0.262 0.000 2.693 135 I HA 0.646 4.841 4.170 0.042 0.000 0.303 135 I C -0.785 175.225 176.117 -0.178 0.000 1.025 135 I CA -0.645 60.482 61.300 -0.289 0.000 1.086 135 I CB 2.032 39.773 38.000 -0.432 0.000 1.268 135 I HN 0.643 nan 8.210 nan 0.000 0.440 136 N N 0.954 119.578 118.700 -0.127 0.000 3.100 136 N HA 0.377 5.143 4.740 0.042 0.000 0.344 136 N C 0.476 175.944 175.510 -0.069 0.000 1.413 136 N CA -0.115 52.893 53.050 -0.070 0.000 0.752 136 N CB 0.263 38.735 38.487 -0.025 0.000 1.519 136 N HN 0.704 nan 8.380 nan 0.000 0.620 137 T N -3.499 111.024 114.554 -0.052 0.000 3.113 137 T HA 0.089 4.464 4.350 0.042 0.000 0.256 137 T C 0.228 174.915 174.700 -0.021 0.000 1.131 137 T CA 0.407 62.478 62.100 -0.048 0.000 1.074 137 T CB -0.267 68.567 68.868 -0.058 0.000 0.944 137 T HN 0.528 nan 8.240 nan 0.000 0.516 138 E N 1.389 121.582 120.200 -0.011 0.000 2.437 138 E HA 0.280 4.655 4.350 0.042 0.000 0.189 138 E C 1.545 178.154 176.600 0.015 0.000 1.054 138 E CA 0.337 56.737 56.400 0.001 0.000 0.874 138 E CB -0.333 29.367 29.700 0.001 0.000 1.011 138 E HN 0.653 nan 8.360 nan 0.000 0.474 139 G N 1.177 109.993 108.800 0.026 0.000 2.148 139 G HA2 -0.303 3.682 3.960 0.042 0.000 0.254 139 G HA3 -0.303 3.682 3.960 0.042 0.000 0.254 139 G C 0.504 175.495 174.900 0.151 0.000 0.981 139 G CA 0.231 45.377 45.100 0.077 0.000 0.670 139 G HN 0.596 nan 8.290 nan 0.000 0.528 140 A N -0.566 122.298 122.820 0.073 0.000 2.302 140 A HA 0.833 5.179 4.320 0.042 0.000 0.285 140 A C 0.068 177.631 177.584 -0.036 0.000 1.105 140 A CA 0.091 52.156 52.037 0.047 0.000 0.816 140 A CB 0.977 19.974 19.000 -0.005 0.000 1.067 140 A HN 1.358 nan 8.150 nan 0.000 0.489 141 I N 0.356 120.873 120.570 -0.088 0.000 2.582 141 I HA 0.497 4.692 4.170 0.042 0.000 0.292 141 I C -0.915 175.114 176.117 -0.146 0.000 1.066 141 I CA -0.528 60.612 61.300 -0.267 0.000 1.053 141 I CB 1.714 39.383 38.000 -0.551 0.000 1.241 141 I HN 0.699 nan 8.210 nan 0.000 0.421 142 K N 7.150 127.460 120.400 -0.150 0.000 2.426 142 K HA 0.540 4.886 4.320 0.042 0.000 0.251 142 K C -1.586 174.977 176.600 -0.061 0.000 0.941 142 K CA -0.850 55.390 56.287 -0.078 0.000 0.808 142 K CB 2.617 35.082 32.500 -0.059 0.000 1.265 142 K HN 0.419 nan 8.250 nan 0.000 0.432 143 L N 2.140 123.375 121.223 0.019 0.000 2.290 143 L HA 0.394 4.760 4.340 0.042 0.000 0.284 143 L C 0.126 177.067 176.870 0.118 0.000 1.078 143 L CA -0.256 54.641 54.840 0.095 0.000 0.815 143 L CB 1.282 43.528 42.059 0.312 0.000 1.162 143 L HN 0.702 nan 8.230 nan 0.000 0.435 144 A N 1.654 124.498 122.820 0.040 0.000 2.295 144 A HA 0.576 4.921 4.320 0.042 0.000 0.318 144 A C 0.164 177.794 177.584 0.077 0.000 1.134 144 A CA -0.406 51.593 52.037 -0.063 0.000 0.827 144 A CB 0.531 19.413 19.000 -0.195 0.000 1.136 144 A HN 0.848 nan 8.150 nan 0.000 0.493 145 D N -1.284 119.058 120.400 -0.097 0.000 3.012 145 D HA -0.164 4.501 4.640 0.042 0.000 0.222 145 D C -0.419 175.787 176.300 -0.156 0.000 1.167 145 D CA 1.171 55.154 54.000 -0.028 0.000 0.854 145 D CB -1.863 38.953 40.800 0.027 0.000 1.107 145 D HN 0.433 nan 8.370 nan 0.000 0.421 146 F N 0.628 120.530 119.950 -0.080 0.000 2.572 146 F HA 0.351 4.904 4.527 0.043 0.000 0.370 146 F C 1.980 177.710 175.800 -0.118 0.000 1.103 146 F CA 2.042 59.965 58.000 -0.128 0.000 1.286 146 F CB 0.676 39.729 39.000 0.087 0.000 1.105 146 F HN 0.191 nan 8.300 nan 0.000 0.583 147 G N 4.044 112.840 108.800 -0.008 0.000 2.267 147 G HA2 -0.324 3.662 3.960 0.042 0.000 0.257 147 G HA3 -0.324 3.662 3.960 0.042 0.000 0.257 147 G C 1.172 176.005 174.900 -0.111 0.000 0.998 147 G CA 0.438 45.560 45.100 0.037 0.000 0.620 147 G HN 0.632 nan 8.290 nan 0.000 0.529 148 L N 0.374 121.514 121.223 -0.138 0.000 2.083 148 L HA 0.024 4.389 4.340 0.042 0.000 0.209 148 L C 3.370 180.135 176.870 -0.176 0.000 1.083 148 L CA 1.840 56.559 54.840 -0.200 0.000 0.752 148 L CB -0.895 41.179 42.059 0.026 0.000 0.899 148 L HN 0.454 nan 8.230 nan 0.000 0.433 149 A N 0.285 123.090 122.820 -0.024 0.000 1.892 149 A HA -0.283 4.062 4.320 0.042 0.000 0.218 149 A C 2.475 180.061 177.584 0.003 0.000 1.188 149 A CA 2.044 54.120 52.037 0.065 0.000 0.631 149 A CB -0.663 18.335 19.000 -0.004 0.000 0.822 149 A HN 0.342 nan 8.150 nan 0.000 0.447 150 R N -0.648 119.825 120.500 -0.046 0.000 2.096 150 R HA -0.077 4.288 4.340 0.042 0.000 0.235 150 R C 2.312 178.533 176.300 -0.131 0.000 1.127 150 R CA 1.285 57.367 56.100 -0.031 0.000 0.968 150 R CB -0.349 29.949 30.300 -0.003 0.000 0.861 150 R HN 0.486 nan 8.270 nan 0.000 0.440 151 A N -0.116 122.510 122.820 -0.323 0.000 1.898 151 A HA -0.098 4.248 4.320 0.042 0.000 0.216 151 A C 1.302 178.547 177.584 -0.565 0.000 1.181 151 A CA 1.185 52.863 52.037 -0.598 0.000 0.620 151 A CB -0.163 18.198 19.000 -1.066 0.000 0.819 151 A HN 0.383 nan 8.150 nan 0.000 0.442 152 F N -1.903 117.968 119.950 -0.132 0.000 2.784 152 F HA 0.477 5.029 4.527 0.041 0.000 0.323 152 F C 1.246 177.080 175.800 0.058 0.000 1.085 152 F CA 0.005 57.936 58.000 -0.114 0.000 1.196 152 F CB -0.105 38.668 39.000 -0.378 0.000 1.053 152 F HN 0.491 nan 8.300 nan 0.000 0.578 153 G N 0.537 109.481 108.800 0.240 0.000 2.655 153 G HA2 0.075 4.060 3.960 0.042 0.000 0.680 153 G HA3 0.075 4.060 3.960 0.042 0.000 0.680 153 G C -1.535 173.529 174.900 0.273 0.000 1.302 153 G CA -0.749 44.484 45.100 0.222 0.000 0.872 153 G HN 0.102 nan 8.290 nan 0.000 0.540 154 V N 2.806 122.804 119.914 0.140 0.000 2.398 154 V HA 0.576 4.722 4.120 0.042 0.000 0.282 154 V C -1.348 174.759 176.094 0.022 0.000 1.014 154 V CA -0.576 61.757 62.300 0.055 0.000 0.838 154 V CB 1.185 33.006 31.823 -0.003 0.000 1.018 154 V HN 0.932 nan 8.190 nan 0.000 0.432 155 P HA 0.442 nan 4.420 nan 0.000 0.279 155 P C 0.929 178.213 177.300 -0.027 0.000 1.276 155 P CA -0.392 62.706 63.100 -0.004 0.000 0.801 155 P CB 1.555 33.251 31.700 -0.006 0.000 1.127 156 V N -0.900 119.003 119.914 -0.017 0.000 2.323 156 V HA -0.027 4.118 4.120 0.042 0.000 0.244 156 V C 1.130 177.201 176.094 -0.039 0.000 1.041 156 V CA 1.388 63.674 62.300 -0.024 0.000 1.025 156 V CB -0.861 30.956 31.823 -0.010 0.000 0.656 156 V HN 0.496 nan 8.190 nan 0.000 0.451 157 R N 0.556 121.035 120.500 -0.036 0.000 2.807 157 R HA 0.512 4.877 4.340 0.042 0.000 0.276 157 R C -0.054 176.201 176.300 -0.076 0.000 0.979 157 R CA -0.085 55.985 56.100 -0.050 0.000 0.928 157 R CB 1.298 31.588 30.300 -0.015 0.000 1.191 157 R HN 0.420 nan 8.270 nan 0.000 0.471 158 T N -1.733 112.754 114.554 -0.111 0.000 2.754 158 T HA 0.050 4.426 4.350 0.042 0.000 0.286 158 T C 1.513 176.115 174.700 -0.163 0.000 0.997 158 T CA -0.321 61.709 62.100 -0.116 0.000 0.982 158 T CB 0.228 69.021 68.868 -0.125 0.000 1.027 158 T HN 0.684 nan 8.240 nan 0.000 0.529 159 Y N 0.075 120.252 120.300 -0.205 0.000 2.315 159 Y HA -0.032 4.544 4.550 0.043 0.000 0.288 159 Y C 1.940 177.581 175.900 -0.432 0.000 1.154 159 Y CA 1.259 59.211 58.100 -0.247 0.000 1.229 159 Y CB -1.320 37.047 38.460 -0.154 0.000 0.980 159 Y HN 0.678 nan 8.280 nan 0.000 0.540 160 T N -2.734 111.194 114.554 -1.044 0.000 3.122 160 T HA 0.154 4.529 4.350 0.042 0.000 0.250 160 T C 0.149 174.530 174.700 -0.531 0.000 1.067 160 T CA 0.405 61.934 62.100 -0.952 0.000 0.966 160 T CB -0.488 67.876 68.868 -0.840 0.000 1.002 160 T HN 0.732 nan 8.240 nan 0.000 0.542 161 H N -0.709 118.241 119.070 -0.200 0.000 3.636 161 H HA -0.126 4.455 4.556 0.041 0.000 0.179 161 H C 0.261 175.521 175.328 -0.114 0.000 0.968 161 H CA 0.964 56.938 56.048 -0.124 0.000 1.220 161 H CB -1.622 28.078 29.762 -0.104 0.000 1.023 161 H HN 0.601 nan 8.280 nan 0.000 0.366 162 E N 2.232 122.384 120.200 -0.079 0.000 2.417 162 E HA 0.247 4.622 4.350 0.042 0.000 0.261 162 E C 0.115 176.668 176.600 -0.078 0.000 1.000 162 E CA -0.036 56.316 56.400 -0.080 0.000 0.919 162 E CB 0.753 30.386 29.700 -0.112 0.000 0.955 162 E HN 0.080 nan 8.360 nan 0.000 0.455 163 V N 5.404 125.277 119.914 -0.069 0.000 2.572 163 V HA -0.019 4.126 4.120 0.042 0.000 0.291 163 V C 0.307 176.339 176.094 -0.105 0.000 1.039 163 V CA -0.286 61.972 62.300 -0.070 0.000 1.055 163 V CB 1.194 32.983 31.823 -0.057 0.000 0.969 163 V HN 0.445 nan 8.190 nan 0.000 0.482 164 V N 4.891 124.746 119.914 -0.098 0.000 2.637 164 V HA 0.111 4.256 4.120 0.042 0.000 0.296 164 V C 0.784 176.799 176.094 -0.131 0.000 1.046 164 V CA -0.178 62.052 62.300 -0.116 0.000 1.066 164 V CB 1.091 32.853 31.823 -0.101 0.000 0.968 164 V HN 0.979 nan 8.190 nan 0.000 0.483 165 T N 6.392 120.836 114.554 -0.183 0.000 2.901 165 T HA 0.301 4.677 4.350 0.042 0.000 0.301 165 T C 1.098 175.723 174.700 -0.125 0.000 1.012 165 T CA -0.162 61.765 62.100 -0.288 0.000 1.135 165 T CB 0.623 69.220 68.868 -0.452 0.000 0.936 165 T HN 0.476 nan 8.240 nan 0.000 0.539 166 L N 1.110 122.292 121.223 -0.067 0.000 2.585 166 L HA 0.149 4.514 4.340 0.042 0.000 0.226 166 L C 1.715 178.686 176.870 0.167 0.000 1.113 166 L CA -0.132 54.749 54.840 0.067 0.000 0.876 166 L CB -0.124 41.982 42.059 0.077 0.000 1.072 166 L HN 0.686 nan 8.230 nan 0.000 0.468 167 W N 0.206 121.403 121.300 -0.171 0.000 2.331 167 W HA -0.189 4.463 4.660 -0.013 0.000 0.291 167 W C 1.683 177.925 176.519 -0.462 0.000 1.214 167 W CA 0.619 57.719 57.345 -0.408 0.000 1.228 167 W CB -1.135 27.863 29.460 -0.770 0.000 1.135 167 W HN 0.227 nan 8.180 nan 0.000 0.537 168 Y N -0.735 119.791 120.300 0.376 0.000 2.485 168 Y HA 0.266 4.830 4.550 0.024 0.000 0.260 168 Y C 1.212 177.344 175.900 0.386 0.000 1.173 168 Y CA -0.803 57.512 58.100 0.360 0.000 1.252 168 Y CB -0.631 37.956 38.460 0.210 0.000 1.123 168 Y HN -0.299 nan 8.280 nan 0.000 0.524 169 R N 2.020 122.713 120.500 0.320 0.000 2.401 169 R HA 0.448 4.814 4.340 0.042 0.000 0.299 169 R C 0.247 176.515 176.300 -0.054 0.000 1.064 169 R CA -0.100 56.088 56.100 0.147 0.000 1.000 169 R CB 0.299 30.632 30.300 0.055 0.000 0.973 169 R HN 0.253 nan 8.270 nan 0.000 0.438 170 A N 6.578 129.241 122.820 -0.262 0.000 2.483 170 A HA 0.189 4.535 4.320 0.042 0.000 0.238 170 A C -1.564 175.651 177.584 -0.615 0.000 1.070 170 A CA -1.243 50.253 52.037 -0.901 0.000 0.770 170 A CB 0.142 18.912 19.000 -0.385 0.000 1.008 170 A HN 0.752 nan 8.150 nan 0.000 0.497 171 P HA -0.180 nan 4.420 nan 0.000 0.220 171 P C 1.083 178.490 177.300 0.178 0.000 1.148 171 P CA 1.455 64.449 63.100 -0.177 0.000 0.803 171 P CB 0.048 31.782 31.700 0.057 0.000 0.782 172 E N 0.562 120.903 120.200 0.235 0.000 2.204 172 E HA -0.135 4.240 4.350 0.042 0.000 0.195 172 E C 2.045 178.783 176.600 0.231 0.000 0.990 172 E CA 0.949 57.587 56.400 0.397 0.000 0.821 172 E CB -1.139 28.818 29.700 0.428 0.000 0.750 172 E HN 0.297 nan 8.360 nan 0.000 0.477 173 I N 0.979 121.633 120.570 0.140 0.000 2.233 173 I HA -0.226 3.969 4.170 0.042 0.000 0.243 173 I C 2.607 178.784 176.117 0.101 0.000 1.093 173 I CA 0.816 62.205 61.300 0.148 0.000 1.380 173 I CB -0.260 37.778 38.000 0.064 0.000 1.067 173 I HN 0.018 nan 8.210 nan 0.000 0.413 174 L N 0.255 121.507 121.223 0.048 0.000 2.191 174 L HA -0.174 4.191 4.340 0.042 0.000 0.212 174 L C 2.067 178.982 176.870 0.075 0.000 1.103 174 L CA 1.095 55.951 54.840 0.026 0.000 0.769 174 L CB -0.358 41.674 42.059 -0.044 0.000 0.908 174 L HN 0.287 nan 8.230 nan 0.000 0.438 175 L N -0.580 120.721 121.223 0.131 0.000 2.592 175 L HA 0.231 4.597 4.340 0.042 0.000 0.227 175 L C 1.201 178.140 176.870 0.115 0.000 1.127 175 L CA 0.395 55.332 54.840 0.162 0.000 0.884 175 L CB -0.103 42.066 42.059 0.183 0.000 1.065 175 L HN 0.443 nan 8.230 nan 0.000 0.457 176 G N 0.514 109.374 108.800 0.100 0.000 2.130 176 G HA2 -0.279 3.707 3.960 0.042 0.000 0.216 176 G HA3 -0.279 3.707 3.960 0.042 0.000 0.216 176 G C 0.399 175.325 174.900 0.043 0.000 0.999 176 G CA -0.087 45.053 45.100 0.067 0.000 0.686 176 G HN 0.453 nan 8.290 nan 0.000 0.515 177 C N -0.202 119.147 119.300 0.081 0.000 2.596 177 C HA 0.574 5.059 4.460 0.042 0.000 0.414 177 C C 1.712 176.631 174.990 -0.119 0.000 1.396 177 C CA 0.285 59.328 59.018 0.042 0.000 1.698 177 C CB 0.487 28.313 27.740 0.142 0.000 2.572 177 C HN 0.508 nan 8.230 nan 0.000 0.604 178 K N 1.752 121.976 120.400 -0.294 0.000 2.284 178 K HA 0.112 4.458 4.320 0.042 0.000 0.198 178 K C -0.411 175.513 176.600 -1.127 0.000 1.048 178 K CA 0.784 56.675 56.287 -0.660 0.000 0.987 178 K CB 0.119 32.188 32.500 -0.718 0.000 0.800 178 K HN 0.788 nan 8.250 nan 0.000 0.486 179 Y N 0.142 120.206 120.300 -0.393 0.000 2.352 179 Y HA 0.288 4.864 4.550 0.042 0.000 0.339 179 Y C -0.429 175.266 175.900 -0.342 0.000 0.992 179 Y CA -1.255 56.601 58.100 -0.406 0.000 1.100 179 Y CB 0.756 39.117 38.460 -0.164 0.000 1.192 179 Y HN -0.110 nan 8.280 nan 0.000 0.458 180 Y N 1.030 121.426 120.300 0.160 0.000 2.361 180 Y HA 0.542 5.118 4.550 0.045 0.000 0.332 180 Y C 0.565 176.524 175.900 0.098 0.000 1.101 180 Y CA -0.935 57.229 58.100 0.108 0.000 1.137 180 Y CB 1.643 40.148 38.460 0.075 0.000 1.207 180 Y HN 0.595 nan 8.280 nan 0.000 0.463 181 S N -1.039 114.794 115.700 0.222 0.000 2.704 181 S HA 0.207 4.702 4.470 0.042 0.000 0.305 181 S C 1.044 175.673 174.600 0.048 0.000 1.107 181 S CA -0.127 58.139 58.200 0.110 0.000 0.993 181 S CB 1.206 64.457 63.200 0.086 0.000 1.110 181 S HN 0.820 nan 8.310 nan 0.000 0.534 182 T N -1.418 113.077 114.554 -0.098 0.000 2.869 182 T HA -0.123 4.252 4.350 0.042 0.000 0.270 182 T C 1.911 176.531 174.700 -0.134 0.000 1.082 182 T CA 1.354 63.225 62.100 -0.382 0.000 1.123 182 T CB -1.085 67.274 68.868 -0.848 0.000 0.856 182 T HN 0.996 nan 8.240 nan 0.000 0.499 183 A N 1.776 124.601 122.820 0.009 0.000 2.019 183 A HA 0.061 4.407 4.320 0.042 0.000 0.219 183 A C 2.713 180.404 177.584 0.177 0.000 1.164 183 A CA 1.692 53.794 52.037 0.108 0.000 0.644 183 A CB -1.110 17.950 19.000 0.100 0.000 0.805 183 A HN 0.911 nan 8.150 nan 0.000 0.449 184 V N -1.868 118.138 119.914 0.155 0.000 2.490 184 V HA -0.219 3.926 4.120 0.042 0.000 0.250 184 V C 1.653 177.889 176.094 0.237 0.000 1.061 184 V CA 2.512 64.917 62.300 0.176 0.000 1.064 184 V CB -0.760 31.127 31.823 0.107 0.000 0.670 184 V HN 0.413 nan 8.190 nan 0.000 0.461 185 D N 0.506 121.049 120.400 0.238 0.000 2.149 185 D HA -0.025 4.641 4.640 0.042 0.000 0.201 185 D C 2.257 178.713 176.300 0.260 0.000 0.972 185 D CA 1.359 55.513 54.000 0.256 0.000 0.835 185 D CB -0.098 40.927 40.800 0.376 0.000 0.966 185 D HN 0.419 nan 8.370 nan 0.000 0.476 186 I N 0.713 121.457 120.570 0.290 0.000 2.163 186 I HA -0.245 3.950 4.170 0.042 0.000 0.243 186 I C 2.428 178.691 176.117 0.243 0.000 1.085 186 I CA 0.865 62.309 61.300 0.240 0.000 1.347 186 I CB -1.163 36.972 38.000 0.225 0.000 1.044 186 I HN 0.286 nan 8.210 nan 0.000 0.408 187 W N 2.246 123.616 121.300 0.116 0.000 2.301 187 W HA -0.300 4.386 4.660 0.043 0.000 0.325 187 W C 2.652 179.269 176.519 0.164 0.000 1.250 187 W CA 2.350 59.768 57.345 0.122 0.000 1.261 187 W CB -0.505 29.020 29.460 0.109 0.000 1.157 187 W HN 0.123 nan 8.180 nan 0.000 0.473 188 S N 1.143 117.103 115.700 0.432 0.000 2.370 188 S HA -0.248 4.247 4.470 0.042 0.000 0.226 188 S C 1.690 176.389 174.600 0.164 0.000 1.033 188 S CA 1.668 60.074 58.200 0.345 0.000 1.011 188 S CB -0.949 62.402 63.200 0.252 0.000 0.852 188 S HN 0.270 nan 8.310 nan 0.000 0.457 189 L N 2.116 123.408 121.223 0.115 0.000 2.093 189 L HA 0.064 4.430 4.340 0.042 0.000 0.208 189 L C 2.264 179.196 176.870 0.102 0.000 1.085 189 L CA 1.894 56.779 54.840 0.076 0.000 0.755 189 L CB -1.395 40.707 42.059 0.071 0.000 0.904 189 L HN 0.301 nan 8.230 nan 0.000 0.435 190 G N -1.242 107.593 108.800 0.058 0.000 2.440 190 G HA2 -0.292 3.694 3.960 0.042 0.000 0.218 190 G HA3 -0.292 3.694 3.960 0.042 0.000 0.218 190 G C 1.639 176.513 174.900 -0.043 0.000 1.154 190 G CA 1.044 46.162 45.100 0.030 0.000 0.767 190 G HN 0.526 nan 8.290 nan 0.000 0.552 191 C N 0.267 119.505 119.300 -0.103 0.000 2.413 191 C HA 0.010 4.495 4.460 0.042 0.000 0.276 191 C C 2.852 177.908 174.990 0.110 0.000 1.248 191 C CA 0.596 59.588 59.018 -0.042 0.000 1.742 191 C CB -0.941 26.913 27.740 0.190 0.000 2.017 191 C HN 0.483 nan 8.230 nan 0.000 0.481 192 I N -0.180 120.493 120.570 0.172 0.000 2.353 192 I HA -0.156 4.040 4.170 0.042 0.000 0.248 192 I C 2.384 178.610 176.117 0.182 0.000 1.119 192 I CA 1.183 62.568 61.300 0.141 0.000 1.417 192 I CB -0.527 37.470 38.000 -0.005 0.000 1.078 192 I HN 0.247 nan 8.210 nan 0.000 0.421 193 F N 2.354 122.303 119.950 -0.002 0.000 2.095 193 F HA -0.258 4.293 4.527 0.040 0.000 0.298 193 F C 2.448 178.222 175.800 -0.043 0.000 1.104 193 F CA 1.424 59.423 58.000 -0.001 0.000 1.232 193 F CB -0.867 38.118 39.000 -0.026 0.000 0.987 193 F HN 0.033 nan 8.300 nan 0.000 0.475 194 A N -0.111 122.585 122.820 -0.206 0.000 1.902 194 A HA -0.243 4.103 4.320 0.042 0.000 0.217 194 A C 2.292 179.743 177.584 -0.221 0.000 1.181 194 A CA 1.754 53.563 52.037 -0.380 0.000 0.623 194 A CB -1.047 17.698 19.000 -0.425 0.000 0.818 194 A HN 0.596 nan 8.150 nan 0.000 0.443 195 E N -0.726 119.418 120.200 -0.095 0.000 2.106 195 E HA -0.146 4.229 4.350 0.042 0.000 0.192 195 E C 2.016 178.624 176.600 0.013 0.000 0.984 195 E CA 1.052 57.434 56.400 -0.031 0.000 0.806 195 E CB -0.193 29.557 29.700 0.084 0.000 0.750 195 E HN 0.643 nan 8.360 nan 0.000 0.458 196 M N 0.069 119.713 119.600 0.073 0.000 2.159 196 M HA -0.152 4.353 4.480 0.042 0.000 0.263 196 M C 2.225 178.559 176.300 0.057 0.000 1.063 196 M CA 1.032 56.400 55.300 0.114 0.000 1.110 196 M CB 0.071 32.808 32.600 0.229 0.000 1.374 196 M HN 0.109 nan 8.290 nan 0.000 0.411 197 V N -0.109 119.802 119.914 -0.004 0.000 2.283 197 V HA -0.199 3.946 4.120 0.042 0.000 0.243 197 V C 2.501 178.547 176.094 -0.078 0.000 1.039 197 V CA 2.288 64.556 62.300 -0.053 0.000 1.016 197 V CB -1.144 30.572 31.823 -0.179 0.000 0.650 197 V HN 0.604 nan 8.190 nan 0.000 0.449 198 T N -2.592 111.891 114.554 -0.118 0.000 3.067 198 T HA 0.006 4.381 4.350 0.042 0.000 0.257 198 T C 1.105 175.750 174.700 -0.091 0.000 1.105 198 T CA 0.398 62.425 62.100 -0.122 0.000 1.104 198 T CB -0.148 68.615 68.868 -0.174 0.000 0.925 198 T HN 0.515 nan 8.240 nan 0.000 0.498 199 R N -0.237 120.223 120.500 -0.066 0.000 3.878 199 R HA -0.122 4.244 4.340 0.042 0.000 0.330 199 R C 0.003 176.270 176.300 -0.055 0.000 1.186 199 R CA 0.633 56.706 56.100 -0.045 0.000 0.885 199 R CB -2.066 28.208 30.300 -0.042 0.000 1.377 199 R HN 0.455 nan 8.270 nan 0.000 0.523 200 R N 0.312 120.760 120.500 -0.087 0.000 2.628 200 R HA 0.604 4.970 4.340 0.042 0.000 0.288 200 R C -0.510 175.700 176.300 -0.150 0.000 0.980 200 R CA -0.071 55.957 56.100 -0.120 0.000 0.891 200 R CB 1.653 31.858 30.300 -0.159 0.000 1.188 200 R HN 0.201 nan 8.270 nan 0.000 0.450 201 A N 3.305 126.026 122.820 -0.165 0.000 2.565 201 A HA -0.056 4.289 4.320 0.042 0.000 0.237 201 A C 0.969 178.319 177.584 -0.389 0.000 1.053 201 A CA -0.065 51.828 52.037 -0.241 0.000 0.755 201 A CB 0.220 18.938 19.000 -0.471 0.000 0.980 201 A HN 0.770 nan 8.150 nan 0.000 0.506 202 L N 1.935 122.891 121.223 -0.444 0.000 2.005 202 L HA 0.118 4.483 4.340 0.042 0.000 0.207 202 L C 0.235 176.601 176.870 -0.839 0.000 1.072 202 L CA 1.935 56.323 54.840 -0.754 0.000 0.744 202 L CB -0.300 41.164 42.059 -0.991 0.000 0.895 202 L HN 0.626 nan 8.230 nan 0.000 0.433 203 F N 0.711 120.455 119.950 -0.342 0.000 2.660 203 F HA 0.389 4.946 4.527 0.050 0.000 0.352 203 F C -2.093 173.349 175.800 -0.597 0.000 1.257 203 F CA -2.734 55.062 58.000 -0.340 0.000 1.200 203 F CB 0.253 39.164 39.000 -0.148 0.000 1.473 203 F HN 0.013 nan 8.300 nan 0.000 0.561 204 P HA 0.138 nan 4.420 nan 0.000 0.220 204 P C 0.664 177.599 177.300 -0.609 0.000 1.806 204 P CA 0.213 62.316 63.100 -1.661 0.000 0.976 204 P CB 0.242 31.009 31.700 -1.554 0.000 1.952 205 G N 2.036 110.727 108.800 -0.181 0.000 2.491 205 G HA2 0.127 4.113 3.960 0.042 0.000 0.238 205 G HA3 0.127 4.113 3.960 0.042 0.000 0.238 205 G C 0.463 175.498 174.900 0.226 0.000 1.277 205 G CA -0.318 44.809 45.100 0.045 0.000 0.851 205 G HN 0.337 nan 8.290 nan 0.000 0.573 206 D N -1.583 118.884 120.400 0.113 0.000 2.513 206 D HA 0.150 4.815 4.640 0.042 0.000 0.222 206 D C 0.649 176.973 176.300 0.041 0.000 1.210 206 D CA 0.257 54.325 54.000 0.114 0.000 0.825 206 D CB 0.162 41.022 40.800 0.100 0.000 1.037 206 D HN 0.494 nan 8.370 nan 0.000 0.506 207 S N -1.637 114.067 115.700 0.007 0.000 2.643 207 S HA 0.346 4.841 4.470 0.042 0.000 0.270 207 S C 0.457 175.017 174.600 -0.066 0.000 1.166 207 S CA -0.749 57.433 58.200 -0.030 0.000 0.815 207 S CB 1.742 64.913 63.200 -0.048 0.000 1.139 207 S HN -0.162 nan 8.310 nan 0.000 0.472 208 E N -0.303 119.846 120.200 -0.084 0.000 2.072 208 E HA -0.058 4.317 4.350 0.042 0.000 0.191 208 E C 1.550 178.015 176.600 -0.224 0.000 0.985 208 E CA 1.233 57.565 56.400 -0.115 0.000 0.801 208 E CB -0.198 29.452 29.700 -0.083 0.000 0.750 208 E HN 0.541 nan 8.360 nan 0.000 0.452 209 I N 1.242 121.642 120.570 -0.283 0.000 2.353 209 I HA -0.198 3.997 4.170 0.042 0.000 0.248 209 I C 1.793 177.567 176.117 -0.571 0.000 1.119 209 I CA 1.371 62.342 61.300 -0.548 0.000 1.417 209 I CB -0.126 37.571 38.000 -0.505 0.000 1.078 209 I HN 0.007 nan 8.210 nan 0.000 0.421 210 D N -0.636 119.591 120.400 -0.289 0.000 2.117 210 D HA -0.277 4.389 4.640 0.042 0.000 0.197 210 D C 2.150 178.344 176.300 -0.176 0.000 0.987 210 D CA 1.250 55.145 54.000 -0.175 0.000 0.829 210 D CB -0.013 40.739 40.800 -0.081 0.000 0.961 210 D HN 0.306 nan 8.370 nan 0.000 0.460 211 Q N -0.394 119.303 119.800 -0.172 0.000 2.020 211 Q HA -0.094 4.272 4.340 0.042 0.000 0.202 211 Q C 1.991 177.819 176.000 -0.287 0.000 0.982 211 Q CA 1.101 56.811 55.803 -0.154 0.000 0.838 211 Q CB -0.640 28.051 28.738 -0.078 0.000 0.899 211 Q HN 0.342 nan 8.270 nan 0.000 0.423 212 L N -0.493 120.488 121.223 -0.403 0.000 2.012 212 L HA -0.126 4.239 4.340 0.042 0.000 0.210 212 L C 1.952 178.385 176.870 -0.729 0.000 1.073 212 L CA 1.754 56.199 54.840 -0.659 0.000 0.748 212 L CB -0.802 40.787 42.059 -0.783 0.000 0.891 212 L HN 0.294 nan 8.230 nan 0.000 0.431 213 F N -0.359 119.196 119.950 -0.659 0.000 2.407 213 F HA -0.037 4.515 4.527 0.041 0.000 0.299 213 F C 2.565 178.053 175.800 -0.519 0.000 1.097 213 F CA 0.610 58.298 58.000 -0.520 0.000 1.422 213 F CB -0.958 37.922 39.000 -0.199 0.000 1.067 213 F HN 0.141 nan 8.300 nan 0.000 0.539 214 R N 0.130 120.503 120.500 -0.212 0.000 2.075 214 R HA -0.099 4.266 4.340 0.042 0.000 0.232 214 R C 2.265 178.433 176.300 -0.221 0.000 1.126 214 R CA 1.280 57.269 56.100 -0.185 0.000 0.963 214 R CB -0.461 29.794 30.300 -0.075 0.000 0.858 214 R HN 0.227 nan 8.270 nan 0.000 0.435 215 I N 0.169 120.461 120.570 -0.463 0.000 2.179 215 I HA -0.297 3.899 4.170 0.042 0.000 0.242 215 I C 1.860 178.026 176.117 0.081 0.000 1.088 215 I CA 1.208 62.145 61.300 -0.605 0.000 1.357 215 I CB -0.275 37.453 38.000 -0.453 0.000 1.051 215 I HN 0.052 nan 8.210 nan 0.000 0.409 216 F N 1.214 121.154 119.950 -0.016 0.000 2.126 216 F HA -0.188 4.366 4.527 0.044 0.000 0.299 216 F C 2.660 178.440 175.800 -0.033 0.000 1.096 216 F CA 1.374 59.439 58.000 0.108 0.000 1.255 216 F CB -1.201 37.898 39.000 0.165 0.000 0.997 216 F HN 0.047 nan 8.300 nan 0.000 0.479 217 R N -0.977 119.395 120.500 -0.213 0.000 2.189 217 R HA -0.063 4.303 4.340 0.042 0.000 0.218 217 R C 1.976 178.220 176.300 -0.093 0.000 1.074 217 R CA 1.522 57.353 56.100 -0.448 0.000 0.991 217 R CB -0.423 29.407 30.300 -0.783 0.000 0.883 217 R HN 0.212 nan 8.270 nan 0.000 0.457 218 T N 0.502 115.081 114.554 0.042 0.000 2.953 218 T HA 0.117 4.492 4.350 0.042 0.000 0.247 218 T C 1.486 176.286 174.700 0.167 0.000 1.029 218 T CA 0.646 62.810 62.100 0.108 0.000 1.144 218 T CB 0.234 69.255 68.868 0.254 0.000 0.870 218 T HN 0.091 nan 8.240 nan 0.000 0.446 219 L N 0.556 121.935 121.223 0.259 0.000 2.640 219 L HA 0.438 4.803 4.340 0.042 0.000 0.230 219 L C 1.002 178.121 176.870 0.415 0.000 1.123 219 L CA -0.391 54.643 54.840 0.323 0.000 0.900 219 L CB -0.218 41.983 42.059 0.236 0.000 1.146 219 L HN 0.375 nan 8.230 nan 0.000 0.484 220 G N 0.376 109.391 108.800 0.359 0.000 2.777 220 G HA2 -0.195 3.790 3.960 0.042 0.000 0.686 220 G HA3 -0.195 3.790 3.960 0.042 0.000 0.686 220 G C -0.231 174.811 174.900 0.238 0.000 1.177 220 G CA -0.817 44.465 45.100 0.304 0.000 0.775 220 G HN -0.049 nan 8.290 nan 0.000 0.613 221 T N 4.951 119.540 114.554 0.057 0.000 2.867 221 T HA 0.429 4.804 4.350 0.042 0.000 0.297 221 T C -1.352 173.111 174.700 -0.395 0.000 0.989 221 T CA 0.366 62.215 62.100 -0.419 0.000 1.159 221 T CB 0.869 69.563 68.868 -0.291 0.000 0.928 221 T HN 0.619 nan 8.240 nan 0.000 0.538 222 P HA 0.329 nan 4.420 nan 0.000 0.275 222 P C -0.846 176.314 177.300 -0.233 0.000 1.228 222 P CA -0.453 62.337 63.100 -0.516 0.000 0.786 222 P CB 0.736 31.978 31.700 -0.763 0.000 0.927 223 D N -0.569 119.764 120.400 -0.111 0.000 2.714 223 D HA 0.181 4.846 4.640 0.042 0.000 0.278 223 D C 0.780 177.037 176.300 -0.071 0.000 1.102 223 D CA -0.629 53.315 54.000 -0.093 0.000 1.108 223 D CB 0.189 40.962 40.800 -0.044 0.000 1.444 223 D HN 0.107 nan 8.370 nan 0.000 0.568 224 E N -0.426 119.721 120.200 -0.088 0.000 2.265 224 E HA -0.065 4.310 4.350 0.042 0.000 0.196 224 E C 1.962 178.567 176.600 0.009 0.000 0.996 224 E CA 0.536 56.901 56.400 -0.058 0.000 0.832 224 E CB -0.121 29.533 29.700 -0.077 0.000 0.756 224 E HN 0.336 nan 8.360 nan 0.000 0.491 225 V N 1.212 121.138 119.914 0.019 0.000 2.244 225 V HA -0.214 3.931 4.120 0.042 0.000 0.244 225 V C 2.615 178.751 176.094 0.069 0.000 1.042 225 V CA 1.934 64.256 62.300 0.037 0.000 1.006 225 V CB -0.636 31.207 31.823 0.033 0.000 0.641 225 V HN 0.240 nan 8.190 nan 0.000 0.446 226 V N -4.661 115.315 119.914 0.102 0.000 2.788 226 V HA 0.041 4.187 4.120 0.042 0.000 0.251 226 V C 0.858 177.089 176.094 0.228 0.000 1.068 226 V CA 0.574 62.963 62.300 0.148 0.000 1.090 226 V CB -0.086 31.858 31.823 0.202 0.000 0.710 226 V HN 0.596 nan 8.190 nan 0.000 0.467 227 W N 2.415 123.713 121.300 -0.004 0.000 2.330 227 W HA 0.596 5.281 4.660 0.042 0.000 0.286 227 W C -3.299 173.195 176.519 -0.041 0.000 1.019 227 W CA -3.426 53.918 57.345 -0.002 0.000 1.485 227 W CB 0.748 30.201 29.460 -0.010 0.000 1.457 227 W HN 0.115 nan 8.180 nan 0.000 0.359 228 P HA 0.177 nan 4.420 nan 0.000 0.260 228 P C 0.913 178.239 177.300 0.044 0.000 1.185 228 P CA 2.478 65.637 63.100 0.098 0.000 0.763 228 P CB 0.585 32.346 31.700 0.101 0.000 0.776 229 G N 2.098 110.831 108.800 -0.112 0.000 2.194 229 G HA2 -0.314 3.671 3.960 0.042 0.000 0.236 229 G HA3 -0.314 3.671 3.960 0.042 0.000 0.236 229 G C 1.031 175.673 174.900 -0.430 0.000 0.987 229 G CA 0.113 45.099 45.100 -0.190 0.000 0.635 229 G HN 0.496 nan 8.290 nan 0.000 0.520 230 V N 1.889 121.386 119.914 -0.696 0.000 2.324 230 V HA -0.172 3.973 4.120 0.042 0.000 0.250 230 V C 3.021 178.580 176.094 -0.892 0.000 1.060 230 V CA 4.048 65.719 62.300 -1.048 0.000 1.042 230 V CB -0.555 30.599 31.823 -1.116 0.000 0.650 230 V HN 1.134 nan 8.190 nan 0.000 0.450 231 T N -2.189 111.842 114.554 -0.871 0.000 3.113 231 T HA -0.025 4.350 4.350 0.042 0.000 0.263 231 T C 1.244 175.657 174.700 -0.480 0.000 1.143 231 T CA 1.061 62.469 62.100 -1.154 0.000 1.090 231 T CB -0.341 68.118 68.868 -0.682 0.000 0.922 231 T HN 0.662 nan 8.240 nan 0.000 0.521 232 S N 0.189 115.696 115.700 -0.322 0.000 2.602 232 S HA 0.458 4.954 4.470 0.042 0.000 0.240 232 S C 0.380 174.920 174.600 -0.100 0.000 0.992 232 S CA -0.743 57.371 58.200 -0.143 0.000 0.971 232 S CB -0.329 62.802 63.200 -0.115 0.000 0.855 232 S HN 0.384 nan 8.310 nan 0.000 0.481 233 M N 1.996 121.520 119.600 -0.127 0.000 2.242 233 M HA 0.255 4.761 4.480 0.042 0.000 0.344 233 M C -1.645 174.672 176.300 0.027 0.000 1.140 233 M CA -2.070 53.195 55.300 -0.059 0.000 1.160 233 M CB 0.443 32.971 32.600 -0.120 0.000 1.491 233 M HN -0.097 nan 8.290 nan 0.000 0.459 234 P HA -0.211 nan 4.420 nan 0.000 0.217 234 P C 0.217 177.540 177.300 0.040 0.000 1.162 234 P CA 1.599 64.714 63.100 0.025 0.000 0.901 234 P CB 0.130 31.841 31.700 0.017 0.000 0.793 235 D N -3.538 116.908 120.400 0.077 0.000 2.368 235 D HA 0.025 4.691 4.640 0.042 0.000 0.218 235 D C 0.247 176.624 176.300 0.128 0.000 1.112 235 D CA -0.239 53.815 54.000 0.090 0.000 0.834 235 D CB -0.347 40.522 40.800 0.115 0.000 0.953 235 D HN 0.213 nan 8.370 nan 0.000 0.505 236 Y N 2.476 122.778 120.300 0.003 0.000 2.425 236 Y HA 0.102 4.677 4.550 0.042 0.000 0.331 236 Y C 0.015 175.669 175.900 -0.410 0.000 1.157 236 Y CA -0.006 58.051 58.100 -0.072 0.000 1.372 236 Y CB 0.498 38.913 38.460 -0.075 0.000 1.253 236 Y HN -0.359 nan 8.280 nan 0.000 0.536 237 K N 7.729 127.004 120.400 -1.875 0.000 2.426 237 K HA 0.253 4.599 4.320 0.042 0.000 0.254 237 K C -2.385 173.357 176.600 -1.430 0.000 0.936 237 K CA -1.843 53.633 56.287 -1.353 0.000 0.801 237 K CB 1.764 33.640 32.500 -1.040 0.000 1.139 237 K HN 0.367 nan 8.250 nan 0.000 0.424 238 P HA -0.190 nan 4.420 nan 0.000 0.218 238 P C 1.023 178.164 177.300 -0.266 0.000 1.146 238 P CA 1.302 64.221 63.100 -0.301 0.000 0.813 238 P CB 0.248 31.886 31.700 -0.103 0.000 0.778 239 S N -2.777 112.736 115.700 -0.312 0.000 2.607 239 S HA 0.004 4.499 4.470 0.042 0.000 0.224 239 S C 0.614 175.179 174.600 -0.059 0.000 0.969 239 S CA -0.224 57.878 58.200 -0.163 0.000 0.927 239 S CB -1.094 62.032 63.200 -0.123 0.000 0.772 239 S HN -0.145 nan 8.310 nan 0.000 0.533 240 F N 3.754 123.616 119.950 -0.148 0.000 2.629 240 F HA 0.299 4.853 4.527 0.045 0.000 0.377 240 F C -2.035 173.597 175.800 -0.280 0.000 1.101 240 F CA -2.500 55.443 58.000 -0.094 0.000 1.301 240 F CB -0.649 38.346 39.000 -0.009 0.000 1.062 240 F HN 0.065 nan 8.300 nan 0.000 0.583 241 P HA 0.055 nan 4.420 nan 0.000 0.269 241 P C -1.055 175.861 177.300 -0.640 0.000 1.209 241 P CA -0.111 62.562 63.100 -0.712 0.000 0.776 241 P CB 0.395 31.197 31.700 -1.496 0.000 0.876 242 K N 2.459 122.556 120.400 -0.504 0.000 2.356 242 K HA 0.222 4.567 4.320 0.042 0.000 0.243 242 K C -0.390 176.056 176.600 -0.256 0.000 1.072 242 K CA -0.318 55.804 56.287 -0.275 0.000 1.014 242 K CB 0.389 32.797 32.500 -0.154 0.000 1.523 242 K HN 0.454 nan 8.250 nan 0.000 0.455 243 W N 1.364 122.627 121.300 -0.062 0.000 2.215 243 W HA 0.395 5.085 4.660 0.049 0.000 0.342 243 W C 0.545 177.069 176.519 0.009 0.000 1.237 243 W CA -0.972 56.364 57.345 -0.015 0.000 1.283 243 W CB 0.876 30.344 29.460 0.014 0.000 1.131 243 W HN 0.388 nan 8.180 nan 0.000 0.606 244 A N 2.646 125.631 122.820 0.275 0.000 2.295 244 A HA 0.525 4.871 4.320 0.042 0.000 0.318 244 A C 0.096 177.798 177.584 0.196 0.000 1.134 244 A CA -0.741 51.408 52.037 0.187 0.000 0.827 244 A CB 0.726 19.804 19.000 0.130 0.000 1.136 244 A HN 0.680 nan 8.150 nan 0.000 0.493 245 R N 0.647 121.256 120.500 0.181 0.000 2.641 245 R HA 0.230 4.596 4.340 0.042 0.000 0.269 245 R C -0.652 175.740 176.300 0.153 0.000 1.074 245 R CA -0.169 56.048 56.100 0.194 0.000 1.133 245 R CB 0.369 30.798 30.300 0.216 0.000 1.029 245 R HN 0.737 nan 8.270 nan 0.000 0.488 246 Q N 1.386 121.271 119.800 0.143 0.000 2.248 246 Q HA 0.191 4.556 4.340 0.042 0.000 0.263 246 Q C -0.947 175.144 176.000 0.151 0.000 1.007 246 Q CA -0.543 55.321 55.803 0.102 0.000 0.877 246 Q CB 1.426 30.184 28.738 0.034 0.000 1.315 246 Q HN 0.624 nan 8.270 nan 0.000 0.454 247 D N 0.729 121.200 120.400 0.119 0.000 2.424 247 D HA 0.007 4.673 4.640 0.042 0.000 0.244 247 D C 0.578 176.979 176.300 0.168 0.000 1.134 247 D CA 0.154 54.253 54.000 0.165 0.000 0.881 247 D CB 0.570 41.420 40.800 0.084 0.000 1.191 247 D HN 0.317 nan 8.370 nan 0.000 0.445 248 F N 1.218 121.135 119.950 -0.055 0.000 2.293 248 F HA -0.182 4.374 4.527 0.048 0.000 0.300 248 F C 2.709 178.448 175.800 -0.101 0.000 1.086 248 F CA 0.736 58.678 58.000 -0.096 0.000 1.375 248 F CB -0.704 38.228 39.000 -0.114 0.000 1.045 248 F HN 0.373 nan 8.300 nan 0.000 0.516 249 S N 0.009 115.771 115.700 0.103 0.000 2.374 249 S HA -0.303 4.193 4.470 0.042 0.000 0.227 249 S C 2.126 176.707 174.600 -0.030 0.000 1.037 249 S CA 1.597 59.809 58.200 0.021 0.000 1.024 249 S CB -0.670 62.546 63.200 0.027 0.000 0.861 249 S HN 0.496 nan 8.310 nan 0.000 0.456 250 K N 0.638 121.017 120.400 -0.036 0.000 2.243 250 K HA 0.068 4.414 4.320 0.042 0.000 0.201 250 K C 1.882 178.400 176.600 -0.138 0.000 1.051 250 K CA 0.951 57.196 56.287 -0.070 0.000 0.970 250 K CB -0.101 32.371 32.500 -0.046 0.000 0.755 250 K HN 0.391 nan 8.250 nan 0.000 0.465 251 V N 1.065 120.852 119.914 -0.211 0.000 2.302 251 V HA -0.131 4.015 4.120 0.042 0.000 0.243 251 V C 1.660 177.557 176.094 -0.328 0.000 1.036 251 V CA 1.522 63.617 62.300 -0.342 0.000 1.020 251 V CB 0.326 31.783 31.823 -0.610 0.000 0.657 251 V HN 0.335 nan 8.190 nan 0.000 0.453 252 V N -3.514 116.221 119.914 -0.298 0.000 2.804 252 V HA 0.411 4.556 4.120 0.042 0.000 0.360 252 V C -1.396 174.589 176.094 -0.182 0.000 1.282 252 V CA -1.356 60.780 62.300 -0.274 0.000 1.274 252 V CB -0.121 31.484 31.823 -0.364 0.000 1.415 252 V HN 0.262 nan 8.190 nan 0.000 0.610 253 P HA -0.217 nan 4.420 nan 0.000 0.222 253 P C -0.952 176.305 177.300 -0.071 0.000 1.147 253 P CA 2.993 66.040 63.100 -0.089 0.000 0.958 253 P CB -1.379 30.274 31.700 -0.078 0.000 0.788 254 P HA -0.070 nan 4.420 nan 0.000 0.222 254 P C 0.671 177.951 177.300 -0.034 0.000 1.147 254 P CA 0.536 63.610 63.100 -0.043 0.000 0.790 254 P CB -0.263 31.413 31.700 -0.040 0.000 0.780 255 L N 2.317 123.498 121.223 -0.070 0.000 2.499 255 L HA 0.040 4.405 4.340 0.042 0.000 0.273 255 L C 0.507 177.365 176.870 -0.020 0.000 1.195 255 L CA -0.127 54.675 54.840 -0.065 0.000 0.882 255 L CB -0.346 41.594 42.059 -0.197 0.000 1.133 255 L HN -0.066 nan 8.230 nan 0.000 0.483 256 D N 1.972 122.399 120.400 0.045 0.000 2.393 256 D HA 0.010 4.675 4.640 0.042 0.000 0.246 256 D C 0.777 177.103 176.300 0.042 0.000 1.275 256 D CA -0.119 53.917 54.000 0.060 0.000 0.979 256 D CB 0.400 41.265 40.800 0.108 0.000 1.101 256 D HN 0.602 nan 8.370 nan 0.000 0.505 257 E N -0.805 119.426 120.200 0.052 0.000 2.106 257 E HA -0.167 4.209 4.350 0.042 0.000 0.192 257 E C 1.180 177.814 176.600 0.058 0.000 0.984 257 E CA 1.322 57.745 56.400 0.038 0.000 0.806 257 E CB -0.147 29.575 29.700 0.036 0.000 0.750 257 E HN 0.425 nan 8.360 nan 0.000 0.458 258 D N -0.719 119.759 120.400 0.129 0.000 2.084 258 D HA -0.122 4.543 4.640 0.042 0.000 0.194 258 D C 1.891 178.197 176.300 0.009 0.000 0.990 258 D CA 1.515 55.658 54.000 0.237 0.000 0.826 258 D CB -0.733 40.312 40.800 0.408 0.000 0.971 258 D HN 0.367 nan 8.370 nan 0.000 0.453 259 G N 1.003 109.672 108.800 -0.219 0.000 2.446 259 G HA2 -0.291 3.694 3.960 0.042 0.000 0.217 259 G HA3 -0.291 3.694 3.960 0.042 0.000 0.217 259 G C 1.721 176.390 174.900 -0.386 0.000 1.168 259 G CA 0.528 45.154 45.100 -0.789 0.000 0.771 259 G HN 0.224 nan 8.290 nan 0.000 0.551 260 R N 0.244 120.627 120.500 -0.196 0.000 2.081 260 R HA -0.063 4.303 4.340 0.042 0.000 0.235 260 R C 2.938 179.153 176.300 -0.141 0.000 1.131 260 R CA 1.442 57.482 56.100 -0.100 0.000 0.960 260 R CB -0.561 29.730 30.300 -0.015 0.000 0.856 260 R HN 0.443 nan 8.270 nan 0.000 0.436 261 S N 1.109 116.741 115.700 -0.114 0.000 2.356 261 S HA -0.108 4.387 4.470 0.042 0.000 0.223 261 S C 1.958 176.476 174.600 -0.137 0.000 1.032 261 S CA 0.855 59.009 58.200 -0.076 0.000 1.005 261 S CB -0.185 63.076 63.200 0.101 0.000 0.867 261 S HN 0.322 nan 8.310 nan 0.000 0.449 262 L N 0.562 121.568 121.223 -0.362 0.000 1.989 262 L HA -0.096 4.269 4.340 0.042 0.000 0.211 262 L C 2.546 179.277 176.870 -0.232 0.000 1.071 262 L CA 1.912 56.412 54.840 -0.567 0.000 0.749 262 L CB -0.548 40.984 42.059 -0.879 0.000 0.890 262 L HN 0.442 nan 8.230 nan 0.000 0.431 263 L N -0.368 120.777 121.223 -0.131 0.000 2.013 263 L HA -0.280 4.085 4.340 0.042 0.000 0.212 263 L C 2.761 179.587 176.870 -0.073 0.000 1.073 263 L CA 2.270 57.090 54.840 -0.033 0.000 0.753 263 L CB -0.809 41.189 42.059 -0.102 0.000 0.890 263 L HN 0.287 nan 8.230 nan 0.000 0.432 264 S N -1.233 114.331 115.700 -0.227 0.000 2.374 264 S HA -0.288 4.207 4.470 0.042 0.000 0.227 264 S C 1.937 176.205 174.600 -0.553 0.000 1.037 264 S CA 1.872 59.760 58.200 -0.520 0.000 1.024 264 S CB -0.255 62.477 63.200 -0.781 0.000 0.861 264 S HN 0.705 nan 8.310 nan 0.000 0.456 265 Q N -0.435 119.115 119.800 -0.417 0.000 2.230 265 Q HA 0.082 4.448 4.340 0.042 0.000 0.202 265 Q C 2.129 178.001 176.000 -0.213 0.000 0.963 265 Q CA 1.115 56.672 55.803 -0.410 0.000 0.866 265 Q CB -0.150 28.537 28.738 -0.085 0.000 0.931 265 Q HN 0.613 nan 8.270 nan 0.000 0.452 266 M N -0.047 119.477 119.600 -0.126 0.000 2.492 266 M HA -0.021 4.484 4.480 0.042 0.000 0.262 266 M C 1.077 177.343 176.300 -0.057 0.000 1.090 266 M CA 0.944 56.227 55.300 -0.028 0.000 1.110 266 M CB 0.322 32.924 32.600 0.004 0.000 1.407 266 M HN 0.114 nan 8.290 nan 0.000 0.470 267 L N -1.252 119.873 121.223 -0.163 0.000 2.872 267 L HA 0.213 4.578 4.340 0.042 0.000 0.245 267 L C -0.020 176.861 176.870 0.018 0.000 1.211 267 L CA -0.403 54.314 54.840 -0.206 0.000 1.013 267 L CB -0.612 41.245 42.059 -0.337 0.000 1.326 267 L HN 0.198 nan 8.230 nan 0.000 0.525 268 H N -1.427 117.684 119.070 0.068 0.000 2.897 268 H HA -0.061 4.521 4.556 0.044 0.000 0.347 268 H C 0.485 175.826 175.328 0.021 0.000 1.068 268 H CA 0.017 56.088 56.048 0.037 0.000 1.426 268 H CB 1.007 30.782 29.762 0.021 0.000 1.410 268 H HN 0.020 nan 8.280 nan 0.000 0.597 269 Y N 0.634 120.996 120.300 0.104 0.000 2.133 269 Y HA -0.176 4.400 4.550 0.044 0.000 0.287 269 Y C 1.356 176.631 175.900 -1.042 0.000 1.134 269 Y CA 1.311 59.231 58.100 -0.299 0.000 1.133 269 Y CB -0.037 38.382 38.460 -0.068 0.000 0.987 269 Y HN 0.650 nan 8.280 nan 0.000 0.502 270 D N 0.628 120.622 120.400 -0.677 0.000 2.382 270 D HA 0.004 4.669 4.640 0.042 0.000 0.259 270 D C -1.969 174.119 176.300 -0.353 0.000 1.224 270 D CA -1.699 51.804 54.000 -0.828 0.000 0.894 270 D CB 1.254 41.872 40.800 -0.303 0.000 1.127 270 D HN 0.053 nan 8.370 nan 0.000 0.487 271 P HA -0.070 nan 4.420 nan 0.000 0.220 271 P C 0.409 177.717 177.300 0.012 0.000 1.148 271 P CA 0.985 64.055 63.100 -0.051 0.000 0.803 271 P CB 0.237 31.957 31.700 0.033 0.000 0.782 272 N N -0.826 117.879 118.700 0.009 0.000 2.457 272 N HA -0.038 4.727 4.740 0.042 0.000 0.180 272 N C 1.411 176.935 175.510 0.024 0.000 1.050 272 N CA 0.716 53.786 53.050 0.032 0.000 0.906 272 N CB -0.202 38.313 38.487 0.046 0.000 0.968 272 N HN 0.175 nan 8.380 nan 0.000 0.445 273 K N 0.128 120.526 120.400 -0.002 0.000 2.352 273 K HA 0.119 4.465 4.320 0.042 0.000 0.194 273 K C 0.446 177.114 176.600 0.114 0.000 1.038 273 K CA -0.182 56.095 56.287 -0.016 0.000 1.023 273 K CB 0.459 32.852 32.500 -0.177 0.000 0.840 273 K HN 0.060 nan 8.250 nan 0.000 0.519 274 R N 2.028 122.614 120.500 0.144 0.000 2.570 274 R HA 0.088 4.454 4.340 0.042 0.000 0.277 274 R C -0.042 176.363 176.300 0.174 0.000 1.039 274 R CA -0.038 56.189 56.100 0.211 0.000 1.065 274 R CB 0.293 30.696 30.300 0.172 0.000 0.964 274 R HN 0.079 nan 8.270 nan 0.000 0.428 275 I N 3.062 123.733 120.570 0.170 0.000 2.754 275 I HA -0.052 4.143 4.170 0.042 0.000 0.285 275 I C 0.257 176.460 176.117 0.142 0.000 1.166 275 I CA 0.391 61.780 61.300 0.148 0.000 1.417 275 I CB 0.812 38.894 38.000 0.137 0.000 1.382 275 I HN 0.817 nan 8.210 nan 0.000 0.588 276 S N 5.696 121.477 115.700 0.135 0.000 2.632 276 S HA 0.399 4.894 4.470 0.042 0.000 0.267 276 S C 1.058 175.750 174.600 0.154 0.000 1.276 276 S CA -0.208 58.078 58.200 0.144 0.000 0.998 276 S CB 1.638 64.910 63.200 0.119 0.000 0.953 276 S HN 0.823 nan 8.310 nan 0.000 0.547 277 A N 1.647 124.576 122.820 0.182 0.000 1.908 277 A HA -0.131 4.214 4.320 0.042 0.000 0.218 277 A C 2.167 179.797 177.584 0.077 0.000 1.181 277 A CA 1.987 54.094 52.037 0.118 0.000 0.627 277 A CB -1.036 18.008 19.000 0.073 0.000 0.818 277 A HN 0.964 nan 8.150 nan 0.000 0.445 278 K N -0.387 120.062 120.400 0.082 0.000 2.009 278 K HA -0.114 4.232 4.320 0.042 0.000 0.210 278 K C 2.151 178.807 176.600 0.093 0.000 1.049 278 K CA 1.486 57.812 56.287 0.064 0.000 0.929 278 K CB -0.389 32.148 32.500 0.062 0.000 0.714 278 K HN 0.366 nan 8.250 nan 0.000 0.440 279 A N 0.667 123.555 122.820 0.114 0.000 1.933 279 A HA -0.107 4.239 4.320 0.042 0.000 0.218 279 A C 2.289 179.994 177.584 0.201 0.000 1.175 279 A CA 1.915 54.037 52.037 0.141 0.000 0.628 279 A CB -0.840 18.241 19.000 0.134 0.000 0.814 279 A HN 0.495 nan 8.150 nan 0.000 0.444 280 A N -0.365 122.579 122.820 0.206 0.000 1.969 280 A HA 0.016 4.362 4.320 0.042 0.000 0.218 280 A C 2.091 179.927 177.584 0.420 0.000 1.169 280 A CA 1.315 53.526 52.037 0.289 0.000 0.635 280 A CB -0.543 18.590 19.000 0.222 0.000 0.810 280 A HN 0.469 nan 8.150 nan 0.000 0.445 281 L N -0.936 120.423 121.223 0.227 0.000 2.191 281 L HA -0.175 4.190 4.340 0.042 0.000 0.212 281 L C 2.679 179.756 176.870 0.344 0.000 1.103 281 L CA 0.970 55.900 54.840 0.149 0.000 0.769 281 L CB -0.280 41.753 42.059 -0.043 0.000 0.908 281 L HN 0.436 nan 8.230 nan 0.000 0.438 282 A N -2.311 120.688 122.820 0.298 0.000 2.251 282 A HA -0.048 4.297 4.320 0.042 0.000 0.209 282 A C 0.904 178.667 177.584 0.300 0.000 1.187 282 A CA -0.153 52.043 52.037 0.265 0.000 0.823 282 A CB -0.622 18.478 19.000 0.167 0.000 0.846 282 A HN 0.315 nan 8.150 nan 0.000 0.486 283 H N 0.690 119.951 119.070 0.318 0.000 2.815 283 H HA 0.097 4.680 4.556 0.044 0.000 0.350 283 H C -1.843 173.603 175.328 0.196 0.000 1.080 283 H CA -1.150 55.035 56.048 0.230 0.000 1.433 283 H CB 1.110 31.002 29.762 0.216 0.000 1.432 283 H HN -0.008 nan 8.280 nan 0.000 0.592 284 P HA -0.176 nan 4.420 nan 0.000 0.220 284 P C 1.280 178.672 177.300 0.154 0.000 1.144 284 P CA 0.860 63.961 63.100 0.002 0.000 0.800 284 P CB -0.210 31.414 31.700 -0.127 0.000 0.772 285 F N -0.812 119.248 119.950 0.183 0.000 2.250 285 F HA -0.133 4.418 4.527 0.040 0.000 0.301 285 F C 1.330 176.928 175.800 -0.337 0.000 1.077 285 F CA 1.312 59.234 58.000 -0.130 0.000 1.348 285 F CB -0.514 38.263 39.000 -0.372 0.000 1.040 285 F HN -0.160 nan 8.300 nan 0.000 0.509 286 F N -0.131 119.864 119.950 0.076 0.000 2.732 286 F HA 0.146 4.697 4.527 0.040 0.000 0.303 286 F C 2.174 177.851 175.800 -0.206 0.000 1.110 286 F CA 0.088 57.990 58.000 -0.163 0.000 1.355 286 F CB -1.054 37.943 39.000 -0.005 0.000 1.081 286 F HN 0.034 nan 8.300 nan 0.000 0.565 287 Q N 0.860 120.653 119.800 -0.011 0.000 2.124 287 Q HA -0.194 4.171 4.340 0.042 0.000 0.202 287 Q C 0.865 176.814 176.000 -0.085 0.000 0.977 287 Q CA 1.811 57.599 55.803 -0.025 0.000 0.850 287 Q CB 0.026 28.756 28.738 -0.014 0.000 0.901 287 Q HN 0.414 nan 8.270 nan 0.000 0.429 288 D N -0.863 119.454 120.400 -0.139 0.000 2.559 288 D HA 0.042 4.707 4.640 0.042 0.000 0.234 288 D C 0.005 176.190 176.300 -0.191 0.000 1.226 288 D CA -0.305 53.609 54.000 -0.144 0.000 0.830 288 D CB -0.098 40.626 40.800 -0.127 0.000 1.028 288 D HN 0.011 nan 8.370 nan 0.000 0.492 289 V N 1.220 120.985 119.914 -0.248 0.000 2.872 289 V HA 0.407 4.552 4.120 0.042 0.000 0.307 289 V C 0.386 176.329 176.094 -0.252 0.000 1.072 289 V CA 0.896 63.011 62.300 -0.309 0.000 1.148 289 V CB 0.957 32.440 31.823 -0.567 0.000 0.954 289 V HN 0.658 nan 8.190 nan 0.000 0.490 290 T N 3.038 117.477 114.554 -0.192 0.000 2.754 290 T HA 0.462 4.837 4.350 0.042 0.000 0.296 290 T C -0.790 173.859 174.700 -0.084 0.000 1.205 290 T CA -0.891 61.137 62.100 -0.120 0.000 1.009 290 T CB 1.621 70.434 68.868 -0.091 0.000 1.368 290 T HN 0.656 nan 8.240 nan 0.000 0.509 291 K N 1.919 122.292 120.400 -0.046 0.000 2.540 291 K HA 0.467 4.812 4.320 0.042 0.000 0.218 291 K C -2.614 173.967 176.600 -0.032 0.000 1.017 291 K CA -1.708 54.566 56.287 -0.022 0.000 1.029 291 K CB 0.410 32.918 32.500 0.014 0.000 1.348 291 K HN 0.424 nan 8.250 nan 0.000 0.508 292 P HA -0.023 nan 4.420 nan 0.000 0.272 292 P C -0.704 176.576 177.300 -0.032 0.000 1.230 292 P CA -0.709 62.364 63.100 -0.044 0.000 0.788 292 P CB 0.820 32.484 31.700 -0.060 0.000 0.949 293 V N 1.411 121.321 119.914 -0.006 0.000 2.461 293 V HA 0.432 4.578 4.120 0.042 0.000 0.275 293 V C -2.142 173.974 176.094 0.036 0.000 1.047 293 V CA -1.603 60.704 62.300 0.012 0.000 0.955 293 V CB 0.255 32.091 31.823 0.022 0.000 0.988 293 V HN 0.486 nan 8.190 nan 0.000 0.471 294 P HA 0.252 nan 4.420 nan 0.000 0.276 294 P C 0.199 177.600 177.300 0.169 0.000 1.244 294 P CA -0.050 63.123 63.100 0.121 0.000 0.801 294 P CB 1.098 32.792 31.700 -0.010 0.000 1.006 295 H N 3.063 122.244 119.070 0.185 0.000 2.326 295 H HA -0.001 4.579 4.556 0.039 0.000 0.301 295 H C 0.965 176.376 175.328 0.140 0.000 1.081 295 H CA 1.129 57.260 56.048 0.138 0.000 1.334 295 H CB -0.560 29.274 29.762 0.121 0.000 1.385 295 H HN 0.277 nan 8.280 nan 0.000 0.504 296 L N 0.000 121.172 121.223 -0.086 0.000 2.949 296 L HA 0.000 4.365 4.340 0.042 0.000 0.249 296 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 296 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502