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 2hly_1_A DATA FIRST_RESID 0 DATA SEQUENCE GYFEGMLIKQ TDYFRIYRVI NSLLISQNAD PASASMYFST FGAFILQQHY DATA SEQUENCE KVKAVPKGGL AAYNLGGTVL LFADHREXXY VTGAGENFHC WVEADGWAID DATA SEQUENCE FMAPAFSEGT DALAVPAKMF QRPLSAMAAS INDLGQSGDF FYRSEPEATA DATA SEQUENCE RRFADWHKQA MIGDMASVAA NWFRKSPKQM AASLSVTDRD GKARTVPLTG DATA SEQUENCE EMLTGAW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.459 174.900 -0.735 0.000 0.946 0 G CA 0.000 44.679 45.100 -0.702 0.000 0.502 1 Y N 0.218 120.311 120.300 -0.344 0.000 2.500 1 Y HA 0.542 5.093 4.550 0.001 0.000 0.246 1 Y C 0.347 176.202 175.900 -0.074 0.000 1.146 1 Y CA -1.417 56.569 58.100 -0.190 0.000 1.230 1 Y CB 0.362 38.747 38.460 -0.126 0.000 1.214 1 Y HN 0.240 nan 8.280 nan 0.000 0.526 2 F N -2.052 117.966 119.950 0.114 0.000 2.711 2 F HA 0.509 5.036 4.527 0.001 0.000 0.313 2 F C -0.783 175.042 175.800 0.042 0.000 1.141 2 F CA -2.490 55.558 58.000 0.081 0.000 0.941 2 F CB 1.147 40.202 39.000 0.091 0.000 1.349 2 F HN -0.232 nan 8.300 nan 0.000 0.464 3 E N 0.566 121.002 120.200 0.393 0.000 2.044 3 E HA 0.435 4.785 4.350 0.001 0.000 0.282 3 E C 0.392 177.196 176.600 0.340 0.000 1.031 3 E CA -0.007 56.552 56.400 0.264 0.000 0.824 3 E CB 1.066 30.851 29.700 0.140 0.000 1.076 3 E HN 0.985 nan 8.360 nan 0.000 0.395 4 G N 4.815 113.866 108.800 0.420 0.000 2.595 4 G HA2 -0.008 3.953 3.960 0.001 0.000 0.213 4 G HA3 -0.008 3.953 3.960 0.001 0.000 0.213 4 G C 0.743 175.752 174.900 0.181 0.000 1.141 4 G CA -0.136 45.166 45.100 0.338 0.000 0.806 4 G HN 0.424 nan 8.290 nan 0.000 0.530 5 M N 0.209 119.783 119.600 -0.043 0.000 2.198 5 M HA 0.230 4.711 4.480 0.001 0.000 0.315 5 M C 1.523 177.476 176.300 -0.579 0.000 1.134 5 M CA -0.625 54.330 55.300 -0.574 0.000 1.171 5 M CB 1.368 33.577 32.600 -0.651 0.000 1.413 5 M HN 0.071 nan 8.290 nan 0.000 0.467 6 L N 2.798 123.344 121.223 -1.128 0.000 2.046 6 L HA 0.061 4.402 4.340 0.001 0.000 0.208 6 L C 0.443 177.076 176.870 -0.395 0.000 1.077 6 L CA 1.799 56.266 54.840 -0.622 0.000 0.747 6 L CB -0.027 41.606 42.059 -0.710 0.000 0.896 6 L HN 0.596 nan 8.230 nan 0.000 0.432 7 I N -3.351 116.943 120.570 -0.460 0.000 2.582 7 I HA 0.375 4.546 4.170 0.001 0.000 0.292 7 I C -0.385 175.636 176.117 -0.160 0.000 1.066 7 I CA -1.059 60.087 61.300 -0.256 0.000 1.053 7 I CB 1.527 39.320 38.000 -0.345 0.000 1.241 7 I HN -0.163 nan 8.210 nan 0.000 0.421 8 K N 3.667 124.065 120.400 -0.003 0.000 2.469 8 K HA -0.022 4.298 4.320 0.001 0.000 0.274 8 K C 0.838 177.405 176.600 -0.055 0.000 0.983 8 K CA 0.154 56.429 56.287 -0.021 0.000 0.974 8 K CB 0.854 33.386 32.500 0.054 0.000 0.913 8 K HN 0.746 nan 8.250 nan 0.000 0.493 9 Q N 1.387 121.107 119.800 -0.132 0.000 2.077 9 Q HA -0.250 4.090 4.340 0.001 0.000 0.206 9 Q C 1.826 177.763 176.000 -0.106 0.000 0.989 9 Q CA 2.292 57.948 55.803 -0.245 0.000 0.853 9 Q CB -0.066 28.530 28.738 -0.236 0.000 0.907 9 Q HN 0.759 nan 8.270 nan 0.000 0.418 10 T N 0.141 114.735 114.554 0.066 0.000 2.833 10 T HA -0.138 4.212 4.350 0.001 0.000 0.269 10 T C 1.073 175.914 174.700 0.235 0.000 1.054 10 T CA 1.568 63.788 62.100 0.201 0.000 1.135 10 T CB -0.232 68.725 68.868 0.148 0.000 0.869 10 T HN 0.379 nan 8.240 nan 0.000 0.466 11 D N -0.533 119.995 120.400 0.213 0.000 2.162 11 D HA -0.026 4.614 4.640 0.001 0.000 0.203 11 D C 1.585 178.079 176.300 0.323 0.000 0.967 11 D CA 0.730 54.934 54.000 0.340 0.000 0.840 11 D CB -0.407 40.643 40.800 0.417 0.000 0.972 11 D HN 0.561 nan 8.370 nan 0.000 0.482 12 Y N 0.843 121.170 120.300 0.046 0.000 2.128 12 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 12 Y C 1.979 177.953 175.900 0.124 0.000 1.154 12 Y CA 1.601 59.717 58.100 0.026 0.000 1.149 12 Y CB -0.362 37.933 38.460 -0.275 0.000 0.976 12 Y HN -0.198 nan 8.280 nan 0.000 0.505 13 F N 0.550 120.710 119.950 0.349 0.000 2.171 13 F HA -0.118 4.410 4.527 0.001 0.000 0.300 13 F C 2.458 178.360 175.800 0.169 0.000 1.090 13 F CA 1.467 59.609 58.000 0.237 0.000 1.293 13 F CB -0.892 38.227 39.000 0.198 0.000 1.013 13 F HN -0.013 nan 8.300 nan 0.000 0.486 14 R N 0.166 120.870 120.500 0.340 0.000 2.091 14 R HA -0.178 4.163 4.340 0.001 0.000 0.238 14 R C 2.247 178.642 176.300 0.158 0.000 1.136 14 R CA 1.776 58.017 56.100 0.236 0.000 0.959 14 R CB -0.695 29.791 30.300 0.310 0.000 0.856 14 R HN 0.297 nan 8.270 nan 0.000 0.437 15 I N -0.518 120.103 120.570 0.085 0.000 2.202 15 I HA -0.309 3.861 4.170 0.001 0.000 0.242 15 I C 2.351 178.396 176.117 -0.120 0.000 1.091 15 I CA 1.254 62.433 61.300 -0.202 0.000 1.368 15 I CB -0.415 37.236 38.000 -0.582 0.000 1.058 15 I HN 0.152 nan 8.210 nan 0.000 0.410 16 Y N 1.897 122.138 120.300 -0.097 0.000 2.114 16 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 16 Y C 2.781 178.749 175.900 0.112 0.000 1.165 16 Y CA 1.839 59.977 58.100 0.064 0.000 1.148 16 Y CB -0.402 38.069 38.460 0.018 0.000 0.972 16 Y HN -0.051 nan 8.280 nan 0.000 0.504 17 R N -0.239 120.226 120.500 -0.059 0.000 2.081 17 R HA -0.149 4.191 4.340 0.001 0.000 0.235 17 R C 2.122 178.211 176.300 -0.351 0.000 1.131 17 R CA 1.848 57.819 56.100 -0.215 0.000 0.960 17 R CB -0.552 29.715 30.300 -0.056 0.000 0.856 17 R HN 0.380 nan 8.270 nan 0.000 0.436 18 V N 1.221 120.932 119.914 -0.339 0.000 2.255 18 V HA -0.283 3.838 4.120 0.001 0.000 0.247 18 V C 2.313 178.258 176.094 -0.248 0.000 1.051 18 V CA 2.037 64.070 62.300 -0.444 0.000 1.018 18 V CB -0.340 31.311 31.823 -0.285 0.000 0.641 18 V HN 0.339 nan 8.190 nan 0.000 0.445 19 I N 0.311 120.767 120.570 -0.189 0.000 2.252 19 I HA -0.223 3.947 4.170 0.001 0.000 0.245 19 I C 2.405 178.293 176.117 -0.381 0.000 1.102 19 I CA 1.889 63.056 61.300 -0.221 0.000 1.385 19 I CB -0.577 37.260 38.000 -0.273 0.000 1.064 19 I HN 0.373 nan 8.210 nan 0.000 0.414 20 N N 0.800 119.272 118.700 -0.380 0.000 2.104 20 N HA -0.170 4.570 4.740 0.001 0.000 0.190 20 N C 1.870 177.251 175.510 -0.216 0.000 1.024 20 N CA 1.780 54.639 53.050 -0.319 0.000 0.853 20 N CB -0.024 38.169 38.487 -0.489 0.000 1.008 20 N HN 0.145 nan 8.380 nan 0.000 0.424 21 S N -0.158 115.421 115.700 -0.202 0.000 2.382 21 S HA -0.009 4.462 4.470 0.001 0.000 0.228 21 S C 1.861 176.465 174.600 0.007 0.000 1.027 21 S CA 0.704 58.854 58.200 -0.083 0.000 0.991 21 S CB -0.207 62.915 63.200 -0.131 0.000 0.823 21 S HN 0.323 nan 8.310 nan 0.000 0.469 22 L N 0.664 121.886 121.223 -0.000 0.000 2.240 22 L HA 0.037 4.378 4.340 0.001 0.000 0.211 22 L C 1.796 178.586 176.870 -0.134 0.000 1.106 22 L CA 0.504 55.361 54.840 0.028 0.000 0.793 22 L CB -0.220 41.913 42.059 0.124 0.000 0.927 22 L HN 0.279 nan 8.230 nan 0.000 0.446 23 L N -0.986 120.085 121.223 -0.255 0.000 2.307 23 L HA -0.047 4.293 4.340 0.001 0.000 0.211 23 L C 2.346 179.085 176.870 -0.218 0.000 1.099 23 L CA 1.052 55.671 54.840 -0.368 0.000 0.816 23 L CB -0.626 41.139 42.059 -0.490 0.000 0.952 23 L HN 0.190 nan 8.230 nan 0.000 0.455 24 I N 0.653 121.145 120.570 -0.130 0.000 2.248 24 I HA -0.296 3.875 4.170 0.001 0.000 0.248 24 I C 2.609 178.696 176.117 -0.049 0.000 1.107 24 I CA 1.696 62.959 61.300 -0.061 0.000 1.373 24 I CB -0.178 37.809 38.000 -0.022 0.000 1.055 24 I HN 0.312 nan 8.210 nan 0.000 0.418 25 S N -0.946 114.720 115.700 -0.057 0.000 2.474 25 S HA -0.221 4.249 4.470 0.001 0.000 0.235 25 S C 1.945 176.511 174.600 -0.058 0.000 0.997 25 S CA 1.060 59.233 58.200 -0.044 0.000 0.949 25 S CB -0.586 62.591 63.200 -0.037 0.000 0.766 25 S HN 0.673 nan 8.310 nan 0.000 0.517 26 Q N 1.394 121.136 119.800 -0.097 0.000 2.378 26 Q HA 0.113 4.454 4.340 0.001 0.000 0.205 26 Q C 0.260 176.225 176.000 -0.058 0.000 0.954 26 Q CA 0.330 56.070 55.803 -0.105 0.000 0.901 26 Q CB -0.181 28.432 28.738 -0.207 0.000 0.981 26 Q HN 0.572 nan 8.270 nan 0.000 0.483 27 N N -0.295 118.382 118.700 -0.038 0.000 2.699 27 N HA -0.227 4.514 4.740 0.001 0.000 0.256 27 N C -1.360 174.163 175.510 0.021 0.000 0.993 27 N CA 0.618 53.670 53.050 0.003 0.000 0.759 27 N CB -1.037 37.458 38.487 0.014 0.000 0.906 27 N HN 0.413 nan 8.380 nan 0.000 0.541 28 A N 0.906 123.734 122.820 0.013 0.000 2.445 28 A HA 0.350 4.670 4.320 0.001 0.000 0.242 28 A C 0.508 178.160 177.584 0.113 0.000 1.075 28 A CA 0.134 52.207 52.037 0.060 0.000 0.777 28 A CB 0.198 19.231 19.000 0.054 0.000 1.013 28 A HN 0.672 nan 8.150 nan 0.000 0.493 29 D N 1.921 122.398 120.400 0.129 0.000 2.361 29 D HA 0.275 4.916 4.640 0.001 0.000 0.239 29 D C -2.058 174.365 176.300 0.204 0.000 1.200 29 D CA -1.016 53.075 54.000 0.151 0.000 0.915 29 D CB 0.211 41.092 40.800 0.134 0.000 1.170 29 D HN 0.188 nan 8.370 nan 0.000 0.444 30 P HA -0.222 nan 4.420 nan 0.000 0.216 30 P C 1.152 178.636 177.300 0.307 0.000 1.153 30 P CA 2.177 65.461 63.100 0.308 0.000 0.858 30 P CB -0.080 31.822 31.700 0.337 0.000 0.789 31 A N -0.826 122.150 122.820 0.261 0.000 1.873 31 A HA -0.151 4.170 4.320 0.001 0.000 0.215 31 A C 2.364 180.060 177.584 0.186 0.000 1.186 31 A CA 2.133 54.312 52.037 0.236 0.000 0.616 31 A CB -1.467 17.672 19.000 0.232 0.000 0.823 31 A HN 0.122 nan 8.150 nan 0.000 0.442 32 S N 0.133 115.947 115.700 0.190 0.000 2.368 32 S HA -0.064 4.406 4.470 0.001 0.000 0.225 32 S C 2.328 177.139 174.600 0.353 0.000 1.030 32 S CA 1.215 59.558 58.200 0.238 0.000 0.999 32 S CB -0.571 62.788 63.200 0.266 0.000 0.844 32 S HN 0.808 nan 8.310 nan 0.000 0.459 33 A N 2.026 125.041 122.820 0.325 0.000 1.892 33 A HA -0.184 4.137 4.320 0.001 0.000 0.218 33 A C 2.409 180.264 177.584 0.453 0.000 1.188 33 A CA 2.339 54.593 52.037 0.362 0.000 0.631 33 A CB -1.186 18.056 19.000 0.403 0.000 0.822 33 A HN 0.655 nan 8.150 nan 0.000 0.447 34 S N -0.556 115.362 115.700 0.364 0.000 2.399 34 S HA -0.173 4.298 4.470 0.001 0.000 0.231 34 S C 1.998 176.701 174.600 0.173 0.000 1.022 34 S CA 1.721 60.063 58.200 0.237 0.000 0.983 34 S CB -0.632 62.474 63.200 -0.156 0.000 0.803 34 S HN 0.513 nan 8.310 nan 0.000 0.480 35 M N -0.297 119.377 119.600 0.123 0.000 2.159 35 M HA -0.024 4.457 4.480 0.001 0.000 0.263 35 M C 1.990 178.387 176.300 0.161 0.000 1.063 35 M CA 1.669 56.995 55.300 0.044 0.000 1.110 35 M CB -0.563 31.820 32.600 -0.363 0.000 1.374 35 M HN 0.323 nan 8.290 nan 0.000 0.411 36 Y N -0.872 119.533 120.300 0.174 0.000 2.184 36 Y HA -0.132 4.418 4.550 0.001 0.000 0.290 36 Y C 2.066 177.834 175.900 -0.220 0.000 1.129 36 Y CA 1.480 59.477 58.100 -0.172 0.000 1.144 36 Y CB -0.527 37.584 38.460 -0.582 0.000 0.995 36 Y HN 0.021 nan 8.280 nan 0.000 0.513 37 F N 0.037 120.083 119.950 0.161 0.000 2.126 37 F HA -0.292 4.236 4.527 0.001 0.000 0.299 37 F C 2.719 178.659 175.800 0.234 0.000 1.096 37 F CA 1.649 59.749 58.000 0.167 0.000 1.255 37 F CB -1.027 38.105 39.000 0.220 0.000 0.997 37 F HN 0.073 nan 8.300 nan 0.000 0.479 38 S N -0.829 115.099 115.700 0.380 0.000 2.345 38 S HA -0.181 4.290 4.470 0.001 0.000 0.219 38 S C 2.165 176.912 174.600 0.245 0.000 1.031 38 S CA 1.506 59.880 58.200 0.290 0.000 0.984 38 S CB -1.415 61.852 63.200 0.113 0.000 0.874 38 S HN 0.479 nan 8.310 nan 0.000 0.451 39 T N -0.458 114.233 114.554 0.229 0.000 2.777 39 T HA 0.022 4.373 4.350 0.001 0.000 0.266 39 T C 1.558 176.512 174.700 0.422 0.000 1.040 39 T CA 0.935 63.179 62.100 0.240 0.000 1.141 39 T CB -0.809 68.194 68.868 0.225 0.000 0.868 39 T HN 0.248 nan 8.240 nan 0.000 0.444 40 F N 2.474 122.520 119.950 0.159 0.000 2.146 40 F HA 0.249 4.777 4.527 0.001 0.000 0.298 40 F C 2.852 178.669 175.800 0.029 0.000 1.096 40 F CA 0.203 58.286 58.000 0.138 0.000 1.275 40 F CB -1.398 37.658 39.000 0.094 0.000 1.008 40 F HN 0.341 nan 8.300 nan 0.000 0.480 41 G N -0.324 108.544 108.800 0.112 0.000 2.446 41 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 41 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 41 G C 1.953 176.863 174.900 0.017 0.000 1.168 41 G CA 1.106 46.017 45.100 -0.316 0.000 0.771 41 G HN 0.452 nan 8.290 nan 0.000 0.551 42 A N 0.275 123.219 122.820 0.207 0.000 1.908 42 A HA 0.003 4.324 4.320 0.001 0.000 0.218 42 A C 2.199 179.897 177.584 0.190 0.000 1.181 42 A CA 1.749 53.904 52.037 0.197 0.000 0.627 42 A CB -0.585 18.511 19.000 0.160 0.000 0.818 42 A HN 0.392 nan 8.150 nan 0.000 0.445 43 F N 0.582 120.554 119.950 0.037 0.000 2.102 43 F HA -0.122 4.406 4.527 0.002 0.000 0.298 43 F C 1.969 177.790 175.800 0.036 0.000 1.105 43 F CA 1.374 59.383 58.000 0.014 0.000 1.239 43 F CB -0.362 38.615 39.000 -0.038 0.000 0.991 43 F HN 0.183 nan 8.300 nan 0.000 0.474 44 I N -0.242 120.293 120.570 -0.058 0.000 2.226 44 I HA -0.335 3.835 4.170 0.001 0.000 0.245 44 I C 2.389 178.507 176.117 0.000 0.000 1.100 44 I CA 1.204 62.426 61.300 -0.131 0.000 1.374 44 I CB -0.534 37.274 38.000 -0.321 0.000 1.057 44 I HN 0.161 nan 8.210 nan 0.000 0.413 45 L N -0.075 121.156 121.223 0.014 0.000 2.046 45 L HA -0.254 4.086 4.340 0.001 0.000 0.208 45 L C 2.657 179.625 176.870 0.163 0.000 1.077 45 L CA 1.497 56.414 54.840 0.127 0.000 0.747 45 L CB -0.650 41.454 42.059 0.076 0.000 0.896 45 L HN 0.296 nan 8.230 nan 0.000 0.432 46 Q N -0.644 119.199 119.800 0.071 0.000 2.061 46 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 46 Q C 2.360 178.343 176.000 -0.028 0.000 0.984 46 Q CA 1.461 57.288 55.803 0.039 0.000 0.846 46 Q CB -0.061 28.702 28.738 0.042 0.000 0.902 46 Q HN 0.461 nan 8.270 nan 0.000 0.421 47 Q N -0.817 118.887 119.800 -0.160 0.000 2.137 47 Q HA -0.073 4.268 4.340 0.001 0.000 0.198 47 Q C 1.720 177.580 176.000 -0.233 0.000 0.960 47 Q CA 1.207 56.846 55.803 -0.274 0.000 0.847 47 Q CB 0.181 28.594 28.738 -0.543 0.000 0.915 47 Q HN 0.596 nan 8.270 nan 0.000 0.448 48 H N -2.096 116.962 119.070 -0.020 0.000 2.639 48 H HA 0.102 4.658 4.556 0.001 0.000 0.267 48 H C 0.656 175.879 175.328 -0.176 0.000 0.958 48 H CA 0.484 56.513 56.048 -0.033 0.000 1.221 48 H CB 0.617 30.443 29.762 0.107 0.000 1.446 48 H HN 0.245 nan 8.280 nan 0.000 0.512 49 Y N 0.320 120.694 120.300 0.123 0.000 2.453 49 Y HA 0.119 4.669 4.550 0.001 0.000 0.247 49 Y C 0.507 176.441 175.900 0.057 0.000 1.124 49 Y CA -0.412 57.743 58.100 0.091 0.000 1.243 49 Y CB 0.884 39.395 38.460 0.085 0.000 1.213 49 Y HN -0.194 nan 8.280 nan 0.000 0.523 50 K N 0.182 120.674 120.400 0.154 0.000 3.071 50 K HA -0.138 4.183 4.320 0.001 0.000 0.265 50 K C -0.525 176.141 176.600 0.109 0.000 1.060 50 K CA 0.803 57.144 56.287 0.090 0.000 0.767 50 K CB -2.617 29.915 32.500 0.054 0.000 1.241 50 K HN 0.289 nan 8.250 nan 0.000 0.486 51 V N -2.796 117.200 119.914 0.137 0.000 2.769 51 V HA 0.638 4.758 4.120 0.001 0.000 0.312 51 V C 0.458 176.615 176.094 0.104 0.000 1.058 51 V CA -1.388 60.986 62.300 0.124 0.000 0.952 51 V CB 2.158 34.068 31.823 0.145 0.000 1.019 51 V HN 0.045 nan 8.190 nan 0.000 0.445 52 K N 2.266 122.722 120.400 0.094 0.000 2.379 52 K HA 0.692 5.013 4.320 0.001 0.000 0.284 52 K C -0.071 176.588 176.600 0.099 0.000 1.044 52 K CA 0.810 57.147 56.287 0.084 0.000 0.974 52 K CB 0.862 33.403 32.500 0.069 0.000 0.962 52 K HN 1.178 nan 8.250 nan 0.000 0.474 53 A N 2.598 125.476 122.820 0.096 0.000 2.359 53 A HA 0.601 4.922 4.320 0.001 0.000 0.303 53 A C -1.265 176.366 177.584 0.080 0.000 1.066 53 A CA -0.748 51.355 52.037 0.111 0.000 0.730 53 A CB 1.115 20.195 19.000 0.133 0.000 1.211 53 A HN 0.386 nan 8.150 nan 0.000 0.439 54 V N 4.548 124.499 119.914 0.061 0.000 2.444 54 V HA 0.491 4.612 4.120 0.001 0.000 0.294 54 V C -2.421 173.637 176.094 -0.059 0.000 1.022 54 V CA -1.708 60.588 62.300 -0.006 0.000 0.850 54 V CB 1.888 33.705 31.823 -0.011 0.000 0.992 54 V HN 0.818 nan 8.190 nan 0.000 0.426 55 P HA 0.410 nan 4.420 nan 0.000 0.276 55 P C -0.884 176.191 177.300 -0.374 0.000 1.230 55 P CA -0.309 62.654 63.100 -0.229 0.000 0.776 55 P CB 1.027 32.578 31.700 -0.248 0.000 0.888 56 K N 1.082 121.089 120.400 -0.655 0.000 2.443 56 K HA 0.803 5.124 4.320 0.001 0.000 0.251 56 K C -0.271 175.562 176.600 -1.279 0.000 0.972 56 K CA -0.874 54.900 56.287 -0.856 0.000 0.833 56 K CB 2.782 34.749 32.500 -0.887 0.000 1.317 56 K HN 0.615 nan 8.250 nan 0.000 0.441 57 G N -0.682 107.556 108.800 -0.937 0.000 2.690 57 G HA2 0.754 4.714 3.960 0.001 0.000 0.291 57 G HA3 0.754 4.714 3.960 0.001 0.000 0.291 57 G C -0.657 173.906 174.900 -0.562 0.000 1.403 57 G CA -0.097 44.477 45.100 -0.877 0.000 0.864 57 G HN 0.774 nan 8.290 nan 0.000 0.480 58 G N -0.998 107.398 108.800 -0.674 0.000 2.530 58 G HA2 0.395 4.355 3.960 0.001 0.000 0.081 58 G HA3 0.395 4.355 3.960 0.001 0.000 0.081 58 G C -1.311 173.496 174.900 -0.155 0.000 1.062 58 G CA -0.130 44.806 45.100 -0.273 0.000 1.108 58 G HN 1.268 nan 8.290 nan 0.000 0.466 59 L N 1.347 122.623 121.223 0.089 0.000 2.292 59 L HA 0.813 5.154 4.340 0.001 0.000 0.284 59 L C 0.152 177.059 176.870 0.062 0.000 1.065 59 L CA -0.074 54.829 54.840 0.105 0.000 0.806 59 L CB 1.292 43.437 42.059 0.143 0.000 1.175 59 L HN 1.266 nan 8.230 nan 0.000 0.431 60 A N 4.311 127.185 122.820 0.090 0.000 2.449 60 A HA 0.935 5.256 4.320 0.001 0.000 0.302 60 A C -1.297 176.255 177.584 -0.053 0.000 1.048 60 A CA -0.127 51.901 52.037 -0.016 0.000 0.708 60 A CB 1.768 20.791 19.000 0.038 0.000 1.274 60 A HN 0.985 nan 8.150 nan 0.000 0.410 61 A N 0.919 123.552 122.820 -0.312 0.000 2.486 61 A HA 0.819 5.140 4.320 0.001 0.000 0.300 61 A C -1.823 175.426 177.584 -0.558 0.000 1.048 61 A CA -0.382 51.460 52.037 -0.324 0.000 0.696 61 A CB 1.013 19.907 19.000 -0.177 0.000 1.278 61 A HN 0.956 nan 8.150 nan 0.000 0.405 62 Y N 0.933 121.114 120.300 -0.198 0.000 2.492 62 Y HA 0.463 5.014 4.550 0.001 0.000 0.346 62 Y C 0.121 175.878 175.900 -0.237 0.000 0.997 62 Y CA -0.970 57.000 58.100 -0.216 0.000 1.025 62 Y CB 2.099 40.373 38.460 -0.310 0.000 1.263 62 Y HN 0.700 nan 8.280 nan 0.000 0.454 63 N N 3.674 122.362 118.700 -0.020 0.000 2.420 63 N HA 0.282 5.022 4.740 0.001 0.000 0.249 63 N C -1.669 173.701 175.510 -0.234 0.000 1.033 63 N CA -0.095 52.894 53.050 -0.102 0.000 0.944 63 N CB 0.435 38.892 38.487 -0.050 0.000 1.113 63 N HN 0.729 nan 8.380 nan 0.000 0.502 64 L N 3.037 124.023 121.223 -0.395 0.000 2.313 64 L HA 0.388 4.728 4.340 0.001 0.000 0.273 64 L C 1.244 177.876 176.870 -0.396 0.000 1.028 64 L CA -0.843 53.470 54.840 -0.879 0.000 0.871 64 L CB 1.115 42.530 42.059 -1.074 0.000 1.242 64 L HN 0.759 nan 8.230 nan 0.000 0.434 65 G N 1.778 110.528 108.800 -0.083 0.000 2.225 65 G HA2 -0.151 3.809 3.960 0.001 0.000 0.267 65 G HA3 -0.151 3.809 3.960 0.001 0.000 0.267 65 G C 0.897 175.836 174.900 0.065 0.000 1.024 65 G CA 0.538 45.745 45.100 0.178 0.000 0.784 65 G HN 1.203 nan 8.290 nan 0.000 0.507 66 G N -2.491 106.310 108.800 0.001 0.000 2.213 66 G HA2 0.136 4.096 3.960 0.001 0.000 0.226 66 G HA3 0.136 4.096 3.960 0.001 0.000 0.226 66 G C 0.601 175.477 174.900 -0.041 0.000 0.992 66 G CA 1.023 46.117 45.100 -0.010 0.000 0.632 66 G HN 2.468 nan 8.290 nan 0.000 0.511 67 T N -0.957 113.557 114.554 -0.067 0.000 2.824 67 T HA 0.696 5.046 4.350 0.001 0.000 0.280 67 T C -0.176 174.442 174.700 -0.136 0.000 0.995 67 T CA -0.586 61.460 62.100 -0.089 0.000 1.009 67 T CB 2.718 71.539 68.868 -0.078 0.000 0.955 67 T HN 0.708 nan 8.240 nan 0.000 0.452 68 V N 4.375 124.205 119.914 -0.140 0.000 2.406 68 V HA 0.358 4.479 4.120 0.001 0.000 0.272 68 V C -0.028 175.928 176.094 -0.230 0.000 1.043 68 V CA -0.820 61.375 62.300 -0.174 0.000 0.915 68 V CB 0.892 32.615 31.823 -0.167 0.000 0.988 68 V HN 0.859 nan 8.190 nan 0.000 0.466 69 L N 7.065 128.122 121.223 -0.277 0.000 2.264 69 L HA 0.597 4.938 4.340 0.001 0.000 0.289 69 L C -0.741 175.829 176.870 -0.499 0.000 1.044 69 L CA -0.150 54.431 54.840 -0.431 0.000 0.807 69 L CB 1.217 42.960 42.059 -0.526 0.000 1.192 69 L HN 0.588 nan 8.230 nan 0.000 0.425 70 L N 6.258 127.141 121.223 -0.566 0.000 2.345 70 L HA 0.514 4.854 4.340 0.001 0.000 0.274 70 L C -1.290 175.300 176.870 -0.468 0.000 0.999 70 L CA -0.016 54.547 54.840 -0.461 0.000 0.849 70 L CB 0.841 42.630 42.059 -0.449 0.000 1.220 70 L HN 0.450 nan 8.230 nan 0.000 0.422 71 F N 5.449 125.290 119.950 -0.181 0.000 2.451 71 F HA 0.711 5.238 4.527 0.001 0.000 0.356 71 F C 0.709 176.501 175.800 -0.013 0.000 1.178 71 F CA 0.137 58.079 58.000 -0.096 0.000 1.210 71 F CB 0.247 39.172 39.000 -0.125 0.000 1.504 71 F HN 0.651 nan 8.300 nan 0.000 0.598 72 A N 1.259 124.171 122.820 0.153 0.000 2.601 72 A HA 0.630 4.951 4.320 0.001 0.000 0.291 72 A C -1.582 176.155 177.584 0.255 0.000 1.075 72 A CA -1.003 51.154 52.037 0.200 0.000 0.671 72 A CB 1.177 20.277 19.000 0.167 0.000 1.277 72 A HN 0.218 nan 8.150 nan 0.000 0.417 73 D N 0.955 121.515 120.400 0.266 0.000 2.193 73 D HA 0.382 5.023 4.640 0.001 0.000 0.249 73 D C -0.520 175.933 176.300 0.254 0.000 1.034 73 D CA 0.250 54.392 54.000 0.237 0.000 0.902 73 D CB 0.858 41.752 40.800 0.156 0.000 1.182 73 D HN 0.511 nan 8.370 nan 0.000 0.436 74 H N 2.069 121.170 119.070 0.051 0.000 2.527 74 H HA 0.474 5.031 4.556 0.001 0.000 0.321 74 H C -0.509 174.729 175.328 -0.151 0.000 1.087 74 H CA -0.323 55.574 56.048 -0.253 0.000 1.337 74 H CB 0.944 30.497 29.762 -0.348 0.000 1.440 74 H HN 0.365 nan 8.280 nan 0.000 0.490 75 R N 4.163 124.305 120.500 -0.597 0.000 2.536 75 R HA 0.196 4.536 4.340 0.001 0.000 0.269 75 R C -1.018 175.051 176.300 -0.386 0.000 1.113 75 R CA -0.391 55.515 56.100 -0.323 0.000 0.948 75 R CB 1.206 31.422 30.300 -0.141 0.000 1.237 75 R HN 0.960 nan 8.270 nan 0.000 0.441 80 V N -2.210 117.814 119.914 0.184 0.000 3.158 80 V HA 0.775 4.896 4.120 0.001 0.000 0.311 80 V C -0.212 175.990 176.094 0.179 0.000 1.181 80 V CA -1.152 61.233 62.300 0.143 0.000 1.054 80 V CB 1.655 33.526 31.823 0.081 0.000 1.085 80 V HN 0.719 nan 8.190 nan 0.000 0.446 81 T N 2.124 116.781 114.554 0.171 0.000 2.928 81 T HA 0.383 4.734 4.350 0.001 0.000 0.305 81 T C 0.708 175.547 174.700 0.232 0.000 1.035 81 T CA 0.812 63.036 62.100 0.206 0.000 1.145 81 T CB 0.405 69.407 68.868 0.222 0.000 0.963 81 T HN 1.403 nan 8.240 nan 0.000 0.545 82 G N 1.092 110.060 108.800 0.280 0.000 2.305 82 G HA2 0.367 4.328 3.960 0.001 0.000 0.243 82 G HA3 0.367 4.328 3.960 0.001 0.000 0.243 82 G C 0.888 175.945 174.900 0.262 0.000 1.288 82 G CA -0.267 45.001 45.100 0.279 0.000 0.901 82 G HN 0.934 nan 8.290 nan 0.000 0.516 83 A N 2.063 124.981 122.820 0.163 0.000 2.218 83 A HA 0.548 4.869 4.320 0.001 0.000 0.209 83 A C 1.531 179.155 177.584 0.068 0.000 1.168 83 A CA 1.369 53.463 52.037 0.094 0.000 0.804 83 A CB 0.057 19.098 19.000 0.068 0.000 0.834 83 A HN 1.046 nan 8.150 nan 0.000 0.482 84 G N -1.094 107.772 108.800 0.111 0.000 3.366 84 G HA2 0.312 4.272 3.960 0.001 0.000 0.179 84 G HA3 0.312 4.272 3.960 0.001 0.000 0.179 84 G C 0.239 175.228 174.900 0.148 0.000 1.143 84 G CA 0.100 45.257 45.100 0.095 0.000 0.810 84 G HN 0.148 nan 8.290 nan 0.000 0.697 85 E N 0.920 121.211 120.200 0.152 0.000 2.511 85 E HA -0.010 4.341 4.350 0.001 0.000 0.196 85 E C 1.234 177.989 176.600 0.258 0.000 1.066 85 E CA 0.070 56.582 56.400 0.188 0.000 0.871 85 E CB 0.143 29.937 29.700 0.157 0.000 0.863 85 E HN 0.206 nan 8.360 nan 0.000 0.520 86 N N 0.331 119.191 118.700 0.267 0.000 2.412 86 N HA -0.027 4.714 4.740 0.001 0.000 0.184 86 N C 0.052 175.790 175.510 0.381 0.000 1.101 86 N CA 0.099 53.346 53.050 0.327 0.000 0.881 86 N CB 0.016 38.653 38.487 0.251 0.000 0.969 86 N HN 0.081 nan 8.380 nan 0.000 0.459 87 F N 1.618 121.682 119.950 0.189 0.000 2.563 87 F HA 0.027 4.555 4.527 0.002 0.000 0.363 87 F C 0.512 176.410 175.800 0.163 0.000 1.123 87 F CA 0.246 58.336 58.000 0.150 0.000 1.307 87 F CB 0.354 39.387 39.000 0.054 0.000 1.115 87 F HN 0.072 nan 8.300 nan 0.000 0.592 88 H N 3.943 122.687 119.070 -0.543 0.000 2.806 88 H HA 0.511 5.067 4.556 0.001 0.000 0.367 88 H C -1.334 173.766 175.328 -0.381 0.000 1.136 88 H CA -0.900 54.905 56.048 -0.405 0.000 1.178 88 H CB 1.343 30.738 29.762 -0.613 0.000 1.718 88 H HN 0.773 nan 8.280 nan 0.000 0.540 89 C N 3.887 122.783 119.300 -0.673 0.000 2.529 89 C HA 0.697 5.157 4.460 0.001 0.000 0.329 89 C C -0.907 173.903 174.990 -0.301 0.000 1.194 89 C CA -0.519 58.203 59.018 -0.494 0.000 1.779 89 C CB -0.281 27.315 27.740 -0.240 0.000 2.322 89 C HN 0.927 nan 8.230 nan 0.000 0.500 90 W N -0.025 121.108 121.300 -0.279 0.000 3.098 90 W HA 0.832 5.492 4.660 0.001 0.000 0.367 90 W C -1.888 174.604 176.519 -0.044 0.000 1.163 90 W CA -0.944 56.309 57.345 -0.153 0.000 1.113 90 W CB 0.026 29.302 29.460 -0.308 0.000 1.501 90 W HN 0.381 nan 8.180 nan 0.000 0.598 91 V N 1.423 121.512 119.914 0.292 0.000 2.680 91 V HA 0.396 4.516 4.120 0.001 0.000 0.309 91 V C -0.705 175.592 176.094 0.338 0.000 1.052 91 V CA -1.029 61.397 62.300 0.210 0.000 0.908 91 V CB 1.561 33.545 31.823 0.269 0.000 1.001 91 V HN 0.562 nan 8.190 nan 0.000 0.431 92 E N 2.881 123.227 120.200 0.245 0.000 2.155 92 E HA 0.741 5.092 4.350 0.001 0.000 0.264 92 E C -0.684 176.040 176.600 0.206 0.000 0.886 92 E CA -0.523 56.044 56.400 0.278 0.000 0.752 92 E CB 2.119 31.981 29.700 0.270 0.000 1.133 92 E HN 0.808 nan 8.360 nan 0.000 0.414 93 A N 3.323 126.284 122.820 0.235 0.000 2.414 93 A HA 0.421 4.741 4.320 0.001 0.000 0.286 93 A C -0.357 177.383 177.584 0.260 0.000 1.073 93 A CA -0.631 51.531 52.037 0.209 0.000 0.727 93 A CB 0.852 19.962 19.000 0.184 0.000 1.215 93 A HN 0.674 nan 8.150 nan 0.000 0.430 94 D N 1.401 121.922 120.400 0.201 0.000 2.837 94 D HA -0.163 4.478 4.640 0.001 0.000 0.230 94 D C 1.329 177.737 176.300 0.180 0.000 1.152 94 D CA 3.105 57.231 54.000 0.210 0.000 0.736 94 D CB -0.983 39.982 40.800 0.275 0.000 1.084 94 D HN 2.200 nan 8.370 nan 0.000 0.429 95 G N -2.395 106.468 108.800 0.105 0.000 2.241 95 G HA2 -0.337 3.623 3.960 0.001 0.000 0.244 95 G HA3 -0.337 3.623 3.960 0.001 0.000 0.244 95 G C 0.245 175.083 174.900 -0.103 0.000 0.998 95 G CA 0.184 45.263 45.100 -0.035 0.000 0.621 95 G HN 0.286 nan 8.290 nan 0.000 0.519 96 W N 1.464 122.805 121.300 0.069 0.000 2.272 96 W HA 0.704 5.365 4.660 0.001 0.000 0.318 96 W C 0.523 177.104 176.519 0.103 0.000 1.255 96 W CA 0.025 57.398 57.345 0.045 0.000 1.200 96 W CB 1.120 30.571 29.460 -0.014 0.000 1.170 96 W HN 0.530 nan 8.180 nan 0.000 0.549 97 A N 5.133 128.145 122.820 0.320 0.000 2.276 97 A HA 0.712 5.032 4.320 0.001 0.000 0.300 97 A C -0.770 176.997 177.584 0.305 0.000 1.235 97 A CA -0.474 51.783 52.037 0.367 0.000 0.867 97 A CB -0.053 19.129 19.000 0.302 0.000 1.137 97 A HN 0.624 nan 8.150 nan 0.000 0.527 98 I N 2.227 122.974 120.570 0.295 0.000 2.466 98 I HA 0.287 4.458 4.170 0.001 0.000 0.289 98 I C -1.007 175.203 176.117 0.155 0.000 1.026 98 I CA -0.567 60.785 61.300 0.086 0.000 1.078 98 I CB 2.279 40.121 38.000 -0.262 0.000 1.249 98 I HN 0.529 nan 8.210 nan 0.000 0.429 99 D N 5.832 126.387 120.400 0.257 0.000 2.464 99 D HA 0.278 4.919 4.640 0.001 0.000 0.243 99 D C 0.385 176.739 176.300 0.088 0.000 1.104 99 D CA -0.429 53.715 54.000 0.241 0.000 0.883 99 D CB 0.765 41.758 40.800 0.321 0.000 1.050 99 D HN 0.276 nan 8.370 nan 0.000 0.524 100 F N 1.823 121.864 119.950 0.152 0.000 2.546 100 F HA 0.029 4.557 4.527 0.001 0.000 0.298 100 F C 2.286 177.875 175.800 -0.352 0.000 1.120 100 F CA 0.476 58.421 58.000 -0.091 0.000 1.456 100 F CB -0.207 38.811 39.000 0.031 0.000 1.088 100 F HN 0.401 nan 8.300 nan 0.000 0.572 101 M N -0.502 118.911 119.600 -0.311 0.000 2.558 101 M HA 0.035 4.515 4.480 0.001 0.000 0.255 101 M C 2.221 178.014 176.300 -0.846 0.000 1.113 101 M CA 0.705 55.524 55.300 -0.801 0.000 1.097 101 M CB -0.059 32.416 32.600 -0.208 0.000 1.426 101 M HN 0.122 nan 8.290 nan 0.000 0.488 102 A N 1.568 123.872 122.820 -0.859 0.000 1.917 102 A HA -0.125 4.196 4.320 0.001 0.000 0.219 102 A C -0.627 176.498 177.584 -0.765 0.000 1.182 102 A CA 1.510 52.744 52.037 -1.339 0.000 0.633 102 A CB -2.017 16.714 19.000 -0.448 0.000 0.819 102 A HN 0.429 nan 8.150 nan 0.000 0.448 103 P HA -0.050 nan 4.420 nan 0.000 0.223 103 P C 1.103 178.196 177.300 -0.344 0.000 1.144 103 P CA 1.522 64.316 63.100 -0.510 0.000 0.783 103 P CB -0.018 31.042 31.700 -1.067 0.000 0.771 104 A N -2.119 120.541 122.820 -0.267 0.000 2.275 104 A HA 0.060 4.380 4.320 0.001 0.000 0.212 104 A C 1.231 178.969 177.584 0.257 0.000 1.201 104 A CA 0.071 52.157 52.037 0.082 0.000 0.843 104 A CB -1.215 17.916 19.000 0.218 0.000 0.873 104 A HN 0.007 nan 8.150 nan 0.000 0.492 105 F N 0.912 120.915 119.950 0.088 0.000 2.546 105 F HA -0.052 4.476 4.527 0.001 0.000 0.298 105 F C 2.250 178.101 175.800 0.086 0.000 1.120 105 F CA 0.591 58.654 58.000 0.105 0.000 1.456 105 F CB -1.017 38.025 39.000 0.071 0.000 1.088 105 F HN 0.201 nan 8.300 nan 0.000 0.572 106 S N -0.888 114.967 115.700 0.260 0.000 2.402 106 S HA -0.126 4.345 4.470 0.001 0.000 0.229 106 S C 0.677 175.363 174.600 0.144 0.000 1.021 106 S CA 0.544 58.846 58.200 0.170 0.000 0.974 106 S CB -0.403 62.873 63.200 0.127 0.000 0.800 106 S HN 0.414 nan 8.310 nan 0.000 0.484 107 E N 0.411 120.715 120.200 0.173 0.000 2.316 107 E HA 0.402 4.752 4.350 0.001 0.000 0.275 107 E C 0.921 177.605 176.600 0.140 0.000 1.029 107 E CA 0.215 56.706 56.400 0.151 0.000 0.871 107 E CB 0.566 30.372 29.700 0.176 0.000 1.022 107 E HN 0.324 nan 8.360 nan 0.000 0.418 108 G N 2.814 111.674 108.800 0.100 0.000 2.159 108 G HA2 -0.329 3.631 3.960 0.001 0.000 0.256 108 G HA3 -0.329 3.631 3.960 0.001 0.000 0.256 108 G C 0.845 175.766 174.900 0.034 0.000 0.977 108 G CA 0.665 45.810 45.100 0.076 0.000 0.652 108 G HN 0.630 nan 8.290 nan 0.000 0.531 109 T N -1.590 112.983 114.554 0.032 0.000 3.044 109 T HA 0.399 4.749 4.350 0.001 0.000 0.260 109 T C 1.336 176.036 174.700 0.000 0.000 1.019 109 T CA 1.019 63.114 62.100 -0.008 0.000 0.921 109 T CB 0.343 69.200 68.868 -0.019 0.000 1.053 109 T HN 1.146 nan 8.240 nan 0.000 0.533 110 D N 3.359 123.771 120.400 0.020 0.000 4.186 110 D HA -0.440 4.201 4.640 0.001 0.000 0.245 110 D C 1.795 178.103 176.300 0.012 0.000 0.660 110 D CA 1.825 55.836 54.000 0.018 0.000 0.950 110 D CB -1.453 39.355 40.800 0.014 0.000 0.415 110 D HN 0.487 nan 8.370 nan 0.000 0.358 111 A N -0.323 122.498 122.820 0.003 0.000 1.986 111 A HA -0.069 4.252 4.320 0.001 0.000 0.220 111 A C 2.616 180.199 177.584 -0.002 0.000 1.171 111 A CA 2.250 54.287 52.037 -0.000 0.000 0.640 111 A CB -0.937 18.059 19.000 -0.007 0.000 0.811 111 A HN 0.490 nan 8.150 nan 0.000 0.451 112 L N -1.609 119.608 121.223 -0.011 0.000 2.275 112 L HA 0.008 4.349 4.340 0.001 0.000 0.215 112 L C 1.648 178.526 176.870 0.013 0.000 1.119 112 L CA 0.421 55.252 54.840 -0.016 0.000 0.790 112 L CB -0.780 41.250 42.059 -0.047 0.000 0.919 112 L HN 0.553 nan 8.230 nan 0.000 0.443 113 A N 0.139 122.976 122.820 0.028 0.000 2.466 113 A HA -0.150 4.171 4.320 0.001 0.000 0.295 113 A C 0.255 177.888 177.584 0.083 0.000 1.465 113 A CA 0.171 52.238 52.037 0.051 0.000 0.744 113 A CB -2.246 16.780 19.000 0.043 0.000 1.098 113 A HN 0.088 nan 8.150 nan 0.000 0.402 114 V N 1.918 121.891 119.914 0.097 0.000 2.470 114 V HA 0.307 4.428 4.120 0.001 0.000 0.276 114 V C -1.331 174.896 176.094 0.222 0.000 1.040 114 V CA -0.753 61.647 62.300 0.167 0.000 1.008 114 V CB 0.753 32.665 31.823 0.148 0.000 0.990 114 V HN 0.576 nan 8.190 nan 0.000 0.477 115 P HA 0.258 nan 4.420 nan 0.000 0.272 115 P C -0.634 176.799 177.300 0.222 0.000 1.230 115 P CA -0.274 62.947 63.100 0.202 0.000 0.788 115 P CB 0.576 32.363 31.700 0.144 0.000 0.949 116 A N 2.566 125.416 122.820 0.051 0.000 2.279 116 A HA 0.452 4.772 4.320 0.001 0.000 0.306 116 A C 0.002 177.518 177.584 -0.113 0.000 1.300 116 A CA -0.052 51.978 52.037 -0.012 0.000 0.925 116 A CB -0.305 18.639 19.000 -0.093 0.000 1.152 116 A HN 0.432 nan 8.150 nan 0.000 0.544 117 K N 1.786 122.117 120.400 -0.114 0.000 2.509 117 K HA 0.471 4.792 4.320 0.001 0.000 0.266 117 K C -0.628 175.902 176.600 -0.117 0.000 0.987 117 K CA -0.860 55.242 56.287 -0.309 0.000 0.868 117 K CB 2.218 34.006 32.500 -1.187 0.000 1.421 117 K HN 0.790 nan 8.250 nan 0.000 0.444 118 M N 1.987 121.443 119.600 -0.241 0.000 2.239 118 M HA 0.198 4.679 4.480 0.001 0.000 0.348 118 M C -1.254 174.825 176.300 -0.367 0.000 1.239 118 M CA 0.143 55.037 55.300 -0.677 0.000 1.114 118 M CB 0.254 32.090 32.600 -1.274 0.000 1.641 118 M HN 0.569 nan 8.290 nan 0.000 0.453 119 F N 5.306 125.008 119.950 -0.413 0.000 2.382 119 F HA 0.398 4.926 4.527 0.001 0.000 0.361 119 F C -0.779 174.831 175.800 -0.317 0.000 1.109 119 F CA -0.195 57.687 58.000 -0.197 0.000 1.031 119 F CB 0.779 39.732 39.000 -0.079 0.000 1.234 119 F HN 0.625 nan 8.300 nan 0.000 0.445 120 Q N 7.288 126.574 119.800 -0.857 0.000 2.406 120 Q HA 0.455 4.796 4.340 0.001 0.000 0.244 120 Q C -1.615 174.127 176.000 -0.429 0.000 0.884 120 Q CA -0.622 54.849 55.803 -0.554 0.000 0.813 120 Q CB 1.199 29.608 28.738 -0.549 0.000 1.368 120 Q HN 0.811 nan 8.270 nan 0.000 0.439 121 R N 3.107 123.424 120.500 -0.305 0.000 2.740 121 R HA 0.538 4.878 4.340 0.001 0.000 0.273 121 R C -2.851 173.440 176.300 -0.015 0.000 0.998 121 R CA -2.161 53.855 56.100 -0.139 0.000 0.900 121 R CB 2.120 32.117 30.300 -0.504 0.000 1.223 121 R HN 0.412 nan 8.270 nan 0.000 0.466 122 P HA 0.074 nan 4.420 nan 0.000 0.268 122 P C 0.585 177.878 177.300 -0.011 0.000 1.204 122 P CA -0.003 62.824 63.100 -0.455 0.000 0.768 122 P CB 0.592 31.991 31.700 -0.502 0.000 0.842 123 L N 2.150 123.385 121.223 0.020 0.000 2.127 123 L HA -0.224 4.117 4.340 0.001 0.000 0.211 123 L C 2.218 179.144 176.870 0.093 0.000 1.089 123 L CA 2.010 56.975 54.840 0.208 0.000 0.757 123 L CB -0.755 41.401 42.059 0.162 0.000 0.899 123 L HN 0.447 nan 8.230 nan 0.000 0.434 124 S N -0.402 115.287 115.700 -0.019 0.000 2.469 124 S HA -0.115 4.355 4.470 0.001 0.000 0.238 124 S C 1.828 176.400 174.600 -0.046 0.000 0.998 124 S CA 0.779 58.950 58.200 -0.048 0.000 0.957 124 S CB -0.319 62.831 63.200 -0.084 0.000 0.764 124 S HN 0.372 nan 8.310 nan 0.000 0.514 125 A N 0.623 123.444 122.820 0.002 0.000 2.251 125 A HA 0.458 4.779 4.320 0.001 0.000 0.209 125 A C 0.883 178.366 177.584 -0.168 0.000 1.187 125 A CA -0.340 51.700 52.037 0.006 0.000 0.823 125 A CB -0.501 18.572 19.000 0.121 0.000 0.846 125 A HN 0.622 nan 8.150 nan 0.000 0.486 126 M N 1.103 120.466 119.600 -0.395 0.000 2.251 126 M HA 0.296 4.777 4.480 0.001 0.000 0.343 126 M C 0.661 176.652 176.300 -0.515 0.000 1.245 126 M CA -0.069 54.639 55.300 -0.987 0.000 1.061 126 M CB 0.451 32.577 32.600 -0.790 0.000 1.723 126 M HN 0.414 nan 8.290 nan 0.000 0.449 127 A N 3.946 126.453 122.820 -0.521 0.000 2.346 127 A HA 0.476 4.796 4.320 0.001 0.000 0.255 127 A C 0.928 178.458 177.584 -0.090 0.000 1.113 127 A CA 0.290 52.184 52.037 -0.237 0.000 0.798 127 A CB -0.028 18.844 19.000 -0.214 0.000 1.073 127 A HN 1.069 nan 8.150 nan 0.000 0.502 128 A N -0.485 122.249 122.820 -0.143 0.000 2.072 128 A HA 0.443 4.764 4.320 0.001 0.000 0.216 128 A C 1.048 178.372 177.584 -0.434 0.000 1.156 128 A CA 1.515 53.463 52.037 -0.148 0.000 0.701 128 A CB -0.587 18.327 19.000 -0.143 0.000 0.816 128 A HN 2.195 nan 8.150 nan 0.000 0.458 129 S N -2.263 112.960 115.700 -0.794 0.000 2.663 129 S HA 0.280 4.751 4.470 0.001 0.000 0.264 129 S C 0.486 174.522 174.600 -0.940 0.000 1.112 129 S CA -0.067 57.308 58.200 -1.374 0.000 0.823 129 S CB -0.398 62.403 63.200 -0.665 0.000 1.111 129 S HN 0.800 nan 8.310 nan 0.000 0.476 130 I N -1.296 118.838 120.570 -0.727 0.000 3.176 130 I HA 0.228 4.398 4.170 0.001 0.000 0.275 130 I C 0.910 176.872 176.117 -0.258 0.000 1.298 130 I CA 0.856 61.943 61.300 -0.355 0.000 1.445 130 I CB -0.921 36.930 38.000 -0.249 0.000 1.075 130 I HN 0.570 nan 8.210 nan 0.000 0.482 131 N N 0.562 119.105 118.700 -0.261 0.000 2.280 131 N HA -0.023 4.718 4.740 0.001 0.000 0.192 131 N C 0.304 175.718 175.510 -0.161 0.000 1.109 131 N CA 0.115 53.061 53.050 -0.173 0.000 0.855 131 N CB 0.245 38.648 38.487 -0.139 0.000 0.974 131 N HN 0.294 nan 8.380 nan 0.000 0.482 132 D N 0.556 120.837 120.400 -0.198 0.000 2.772 132 D HA 0.156 4.796 4.640 0.001 0.000 0.272 132 D C -0.600 175.619 176.300 -0.135 0.000 1.314 132 D CA -0.112 53.793 54.000 -0.159 0.000 0.835 132 D CB 0.031 40.721 40.800 -0.183 0.000 1.080 132 D HN 0.097 nan 8.370 nan 0.000 0.482 133 L N 0.144 121.295 121.223 -0.121 0.000 2.959 133 L HA 0.459 4.800 4.340 0.001 0.000 0.236 133 L C 1.705 178.537 176.870 -0.063 0.000 1.296 133 L CA -0.487 54.297 54.840 -0.092 0.000 1.047 133 L CB 1.165 43.159 42.059 -0.108 0.000 1.395 133 L HN 0.136 nan 8.230 nan 0.000 0.492 134 G N -0.321 108.448 108.800 -0.051 0.000 2.712 134 G HA2 -0.060 3.900 3.960 0.001 0.000 0.212 134 G HA3 -0.060 3.900 3.960 0.001 0.000 0.212 134 G C 0.470 175.362 174.900 -0.014 0.000 1.142 134 G CA 0.112 45.191 45.100 -0.036 0.000 0.789 134 G HN 0.429 nan 8.290 nan 0.000 0.535 135 Q N 0.331 120.131 119.800 -0.000 0.000 2.356 135 Q HA 0.497 4.837 4.340 0.001 0.000 0.270 135 Q C -0.589 175.442 176.000 0.051 0.000 1.058 135 Q CA -0.646 55.173 55.803 0.027 0.000 0.802 135 Q CB 1.763 30.521 28.738 0.033 0.000 1.303 135 Q HN 0.052 nan 8.270 nan 0.000 0.444 136 S N 1.799 117.542 115.700 0.072 0.000 2.563 136 S HA 0.299 4.769 4.470 0.001 0.000 0.294 136 S C 1.020 175.724 174.600 0.174 0.000 1.279 136 S CA 1.646 59.912 58.200 0.110 0.000 1.069 136 S CB -0.196 63.113 63.200 0.182 0.000 0.828 136 S HN 1.045 nan 8.310 nan 0.000 0.497 137 G N 4.118 113.033 108.800 0.191 0.000 2.213 137 G HA2 -0.194 3.767 3.960 0.001 0.000 0.236 137 G HA3 -0.194 3.767 3.960 0.001 0.000 0.236 137 G C -0.146 174.988 174.900 0.390 0.000 0.991 137 G CA 0.086 45.379 45.100 0.322 0.000 0.629 137 G HN 0.713 nan 8.290 nan 0.000 0.517 138 D N 0.659 121.205 120.400 0.244 0.000 2.449 138 D HA 0.528 5.169 4.640 0.001 0.000 0.236 138 D C 0.480 176.951 176.300 0.286 0.000 1.149 138 D CA 1.034 55.162 54.000 0.213 0.000 0.878 138 D CB 0.291 41.119 40.800 0.047 0.000 1.198 138 D HN 0.634 nan 8.370 nan 0.000 0.446 139 F N -0.047 119.863 119.950 -0.068 0.000 2.631 139 F HA 0.660 5.187 4.527 0.001 0.000 0.308 139 F C -1.741 173.839 175.800 -0.367 0.000 1.097 139 F CA -1.423 56.375 58.000 -0.336 0.000 0.952 139 F CB 1.389 40.105 39.000 -0.475 0.000 1.307 139 F HN 0.138 nan 8.300 nan 0.000 0.450 140 F N 3.129 122.678 119.950 -0.669 0.000 2.561 140 F HA 0.711 5.239 4.527 0.001 0.000 0.313 140 F C -2.326 173.175 175.800 -0.500 0.000 1.126 140 F CA -1.143 56.487 58.000 -0.616 0.000 0.918 140 F CB 1.547 40.317 39.000 -0.385 0.000 1.199 140 F HN 0.494 nan 8.300 nan 0.000 0.444 141 Y N 4.515 124.020 120.300 -1.324 0.000 2.409 141 Y HA 0.567 5.118 4.550 0.001 0.000 0.343 141 Y C -0.426 174.793 175.900 -1.134 0.000 0.973 141 Y CA -1.416 55.978 58.100 -1.175 0.000 1.064 141 Y CB 1.911 39.699 38.460 -1.120 0.000 1.207 141 Y HN 0.598 nan 8.280 nan 0.000 0.452 142 R N 1.803 122.066 120.500 -0.397 0.000 2.371 142 R HA 0.453 4.793 4.340 0.001 0.000 0.312 142 R C -0.554 175.853 176.300 0.179 0.000 0.980 142 R CA -0.330 55.714 56.100 -0.094 0.000 0.867 142 R CB 1.079 31.395 30.300 0.026 0.000 1.163 142 R HN 0.721 nan 8.270 nan 0.000 0.492 143 S N 2.683 118.530 115.700 0.244 0.000 2.537 143 S HA 0.034 4.505 4.470 0.001 0.000 0.286 143 S C -0.289 174.388 174.600 0.128 0.000 1.299 143 S CA 0.096 58.424 58.200 0.213 0.000 1.067 143 S CB 0.524 63.818 63.200 0.158 0.000 0.864 143 S HN 0.573 nan 8.310 nan 0.000 0.494 144 E N 5.942 126.210 120.200 0.113 0.000 2.683 144 E HA 0.205 4.556 4.350 0.001 0.000 0.224 144 E C -1.833 174.837 176.600 0.118 0.000 1.046 144 E CA -1.827 54.656 56.400 0.138 0.000 0.811 144 E CB 1.304 31.134 29.700 0.216 0.000 1.296 144 E HN 0.522 nan 8.360 nan 0.000 0.421 145 P HA -0.150 nan 4.420 nan 0.000 0.218 145 P C 0.772 178.093 177.300 0.035 0.000 1.149 145 P CA 1.130 64.251 63.100 0.034 0.000 0.817 145 P CB 0.658 32.367 31.700 0.015 0.000 0.785 146 E N 0.590 120.814 120.200 0.039 0.000 2.047 146 E HA -0.083 4.267 4.350 0.001 0.000 0.191 146 E C 2.344 178.947 176.600 0.005 0.000 0.987 146 E CA 1.540 57.953 56.400 0.020 0.000 0.799 146 E CB -1.293 28.420 29.700 0.022 0.000 0.752 146 E HN 0.184 nan 8.360 nan 0.000 0.449 147 A N 0.453 123.290 122.820 0.029 0.000 1.902 147 A HA -0.197 4.124 4.320 0.001 0.000 0.217 147 A C 2.357 179.854 177.584 -0.145 0.000 1.181 147 A CA 2.060 54.067 52.037 -0.050 0.000 0.623 147 A CB -1.081 17.963 19.000 0.073 0.000 0.818 147 A HN 0.271 nan 8.150 nan 0.000 0.443 148 T N 0.387 114.980 114.554 0.065 0.000 2.708 148 T HA -0.053 4.298 4.350 0.001 0.000 0.266 148 T C 2.242 176.995 174.700 0.088 0.000 1.037 148 T CA 1.701 63.878 62.100 0.128 0.000 1.146 148 T CB -0.513 68.463 68.868 0.179 0.000 0.865 148 T HN 0.611 nan 8.240 nan 0.000 0.435 149 A N 1.876 124.716 122.820 0.033 0.000 1.883 149 A HA -0.157 4.164 4.320 0.001 0.000 0.217 149 A C 2.389 179.972 177.584 -0.002 0.000 1.186 149 A CA 1.574 53.623 52.037 0.020 0.000 0.624 149 A CB -0.532 18.464 19.000 -0.006 0.000 0.822 149 A HN 0.429 nan 8.150 nan 0.000 0.444 150 R N -0.989 119.477 120.500 -0.057 0.000 2.096 150 R HA -0.052 4.288 4.340 0.001 0.000 0.235 150 R C 2.394 178.600 176.300 -0.156 0.000 1.127 150 R CA 1.150 57.199 56.100 -0.085 0.000 0.968 150 R CB -0.292 29.951 30.300 -0.095 0.000 0.861 150 R HN 0.406 nan 8.270 nan 0.000 0.440 151 R N -0.154 120.168 120.500 -0.296 0.000 2.096 151 R HA -0.103 4.238 4.340 0.001 0.000 0.235 151 R C 1.592 177.558 176.300 -0.557 0.000 1.127 151 R CA 1.229 57.034 56.100 -0.492 0.000 0.968 151 R CB -0.212 29.610 30.300 -0.796 0.000 0.861 151 R HN 0.224 nan 8.270 nan 0.000 0.440 152 F N 0.032 119.759 119.950 -0.371 0.000 2.765 152 F HA 0.216 4.744 4.527 0.001 0.000 0.302 152 F C 2.097 177.821 175.800 -0.126 0.000 1.111 152 F CA 0.021 57.727 58.000 -0.490 0.000 1.359 152 F CB -0.159 38.532 39.000 -0.514 0.000 1.097 152 F HN -0.018 nan 8.300 nan 0.000 0.577 153 A N -0.200 122.672 122.820 0.086 0.000 1.978 153 A HA -0.196 4.124 4.320 0.001 0.000 0.220 153 A C 1.743 179.483 177.584 0.259 0.000 1.170 153 A CA 2.140 54.269 52.037 0.153 0.000 0.636 153 A CB -0.425 18.622 19.000 0.077 0.000 0.810 153 A HN 0.216 nan 8.150 nan 0.000 0.448 154 D N -2.653 117.879 120.400 0.219 0.000 2.349 154 D HA 0.021 4.661 4.640 0.001 0.000 0.214 154 D C 1.097 177.488 176.300 0.151 0.000 1.063 154 D CA -0.080 53.994 54.000 0.122 0.000 0.847 154 D CB -0.206 40.641 40.800 0.078 0.000 0.933 154 D HN 0.608 nan 8.370 nan 0.000 0.513 155 W N 1.435 122.751 121.300 0.026 0.000 2.363 155 W HA -0.144 4.516 4.660 0.000 0.000 0.296 155 W C 2.346 178.868 176.519 0.005 0.000 1.212 155 W CA 1.206 58.572 57.345 0.035 0.000 1.260 155 W CB -0.992 28.555 29.460 0.145 0.000 1.131 155 W HN 0.369 nan 8.180 nan 0.000 0.530 156 H N -1.199 118.006 119.070 0.224 0.000 2.456 156 H HA -0.008 4.548 4.556 0.001 0.000 0.296 156 H C 1.538 176.899 175.328 0.055 0.000 1.079 156 H CA 1.731 57.843 56.048 0.106 0.000 1.322 156 H CB -0.653 29.153 29.762 0.074 0.000 1.388 156 H HN 0.042 nan 8.280 nan 0.000 0.538 157 K N 0.352 120.427 120.400 -0.542 0.000 2.486 157 K HA 0.022 4.343 4.320 0.001 0.000 0.194 157 K C 0.020 176.524 176.600 -0.161 0.000 1.033 157 K CA 0.352 56.432 56.287 -0.345 0.000 1.004 157 K CB 0.318 32.602 32.500 -0.361 0.000 0.798 157 K HN 0.532 nan 8.250 nan 0.000 0.495 158 Q N 0.181 119.900 119.800 -0.134 0.000 2.506 158 Q HA 0.303 4.644 4.340 0.001 0.000 0.242 158 Q C 0.368 176.312 176.000 -0.094 0.000 1.060 158 Q CA -0.431 55.299 55.803 -0.122 0.000 0.826 158 Q CB 1.629 30.257 28.738 -0.184 0.000 1.169 158 Q HN 0.126 nan 8.270 nan 0.000 0.521 159 A N 3.602 126.382 122.820 -0.067 0.000 1.978 159 A HA -0.213 4.107 4.320 0.001 0.000 0.220 159 A C 1.892 179.446 177.584 -0.051 0.000 1.170 159 A CA 1.306 53.314 52.037 -0.049 0.000 0.636 159 A CB -0.316 18.662 19.000 -0.037 0.000 0.810 159 A HN 0.794 nan 8.150 nan 0.000 0.448 160 M N 0.003 119.569 119.600 -0.056 0.000 2.202 160 M HA -0.139 4.341 4.480 0.001 0.000 0.262 160 M C 1.825 178.113 176.300 -0.020 0.000 1.063 160 M CA 1.853 57.128 55.300 -0.041 0.000 1.097 160 M CB -0.715 31.857 32.600 -0.047 0.000 1.382 160 M HN 0.460 nan 8.290 nan 0.000 0.413 161 I N 0.233 120.774 120.570 -0.049 0.000 2.142 161 I HA -0.195 3.976 4.170 0.001 0.000 0.240 161 I C 2.673 178.798 176.117 0.013 0.000 1.078 161 I CA 1.419 62.725 61.300 0.010 0.000 1.343 161 I CB -1.273 36.595 38.000 -0.219 0.000 1.046 161 I HN 0.411 nan 8.210 nan 0.000 0.405 162 G N 0.450 109.211 108.800 -0.064 0.000 2.422 162 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 162 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 162 G C 1.229 176.042 174.900 -0.146 0.000 1.146 162 G CA 0.938 45.950 45.100 -0.145 0.000 0.769 162 G HN 0.289 nan 8.290 nan 0.000 0.547 163 D N 0.410 120.765 120.400 -0.074 0.000 2.117 163 D HA -0.071 4.570 4.640 0.001 0.000 0.197 163 D C 2.608 178.883 176.300 -0.041 0.000 0.987 163 D CA 0.769 54.739 54.000 -0.050 0.000 0.829 163 D CB -0.253 40.529 40.800 -0.029 0.000 0.961 163 D HN 0.270 nan 8.370 nan 0.000 0.460 164 M N 0.236 119.835 119.600 -0.001 0.000 2.175 164 M HA -0.078 4.403 4.480 0.001 0.000 0.264 164 M C 2.274 178.502 176.300 -0.120 0.000 1.063 164 M CA 0.982 56.331 55.300 0.083 0.000 1.119 164 M CB -0.212 32.575 32.600 0.312 0.000 1.377 164 M HN -0.023 nan 8.290 nan 0.000 0.415 165 A N -0.409 122.084 122.820 -0.545 0.000 1.902 165 A HA -0.175 4.145 4.320 0.001 0.000 0.217 165 A C 2.288 179.754 177.584 -0.197 0.000 1.181 165 A CA 2.206 53.694 52.037 -0.915 0.000 0.623 165 A CB -0.878 17.483 19.000 -1.065 0.000 0.818 165 A HN 0.471 nan 8.150 nan 0.000 0.443 166 S N -0.550 115.092 115.700 -0.098 0.000 2.359 166 S HA -0.145 4.326 4.470 0.001 0.000 0.224 166 S C 1.922 176.589 174.600 0.112 0.000 1.035 166 S CA 1.755 60.012 58.200 0.094 0.000 1.018 166 S CB -0.549 62.669 63.200 0.030 0.000 0.876 166 S HN 0.313 nan 8.310 nan 0.000 0.448 167 V N 2.298 122.251 119.914 0.065 0.000 2.332 167 V HA -0.167 3.954 4.120 0.001 0.000 0.248 167 V C 2.901 179.133 176.094 0.229 0.000 1.055 167 V CA 1.828 64.189 62.300 0.102 0.000 1.038 167 V CB -1.497 30.369 31.823 0.071 0.000 0.651 167 V HN 0.632 nan 8.190 nan 0.000 0.450 168 A N 0.160 123.115 122.820 0.226 0.000 1.865 168 A HA -0.186 4.135 4.320 0.001 0.000 0.217 168 A C 2.420 180.173 177.584 0.282 0.000 1.191 168 A CA 2.381 54.587 52.037 0.281 0.000 0.623 168 A CB -0.922 18.204 19.000 0.209 0.000 0.826 168 A HN 0.607 nan 8.150 nan 0.000 0.444 169 A N -0.476 122.496 122.820 0.254 0.000 2.015 169 A HA -0.144 4.177 4.320 0.001 0.000 0.219 169 A C 1.898 179.704 177.584 0.369 0.000 1.163 169 A CA 1.559 53.757 52.037 0.267 0.000 0.646 169 A CB -0.487 18.562 19.000 0.082 0.000 0.806 169 A HN 0.585 nan 8.150 nan 0.000 0.448 170 N N -1.844 117.022 118.700 0.275 0.000 2.415 170 N HA -0.082 4.659 4.740 0.001 0.000 0.176 170 N C 1.388 177.061 175.510 0.271 0.000 1.042 170 N CA 0.550 53.736 53.050 0.226 0.000 0.902 170 N CB -0.149 38.412 38.487 0.123 0.000 0.986 170 N HN 0.730 nan 8.380 nan 0.000 0.447 171 W N 1.536 122.902 121.300 0.109 0.000 2.441 171 W HA 0.106 4.766 4.660 0.001 0.000 0.302 171 W C 0.394 176.955 176.519 0.069 0.000 1.191 171 W CA -0.243 57.148 57.345 0.076 0.000 1.327 171 W CB -0.883 28.623 29.460 0.077 0.000 1.128 171 W HN -0.184 nan 8.180 nan 0.000 0.522 172 F N 3.118 123.166 119.950 0.164 0.000 2.608 172 F HA 0.200 4.728 4.527 0.001 0.000 0.380 172 F C 0.271 176.012 175.800 -0.097 0.000 1.083 172 F CA 0.591 58.546 58.000 -0.076 0.000 1.266 172 F CB 0.306 39.162 39.000 -0.240 0.000 1.076 172 F HN -0.230 nan 8.300 nan 0.000 0.574 173 R N 4.885 124.743 120.500 -1.070 0.000 2.673 173 R HA 0.339 4.679 4.340 0.001 0.000 0.281 173 R C -0.892 174.699 176.300 -1.181 0.000 0.991 173 R CA -1.255 54.323 56.100 -0.871 0.000 0.896 173 R CB 2.037 32.142 30.300 -0.325 0.000 1.201 173 R HN 0.583 nan 8.270 nan 0.000 0.457 174 K N 0.931 120.880 120.400 -0.750 0.000 2.382 174 K HA 0.075 4.396 4.320 0.001 0.000 0.275 174 K C 0.308 176.784 176.600 -0.206 0.000 1.009 174 K CA 0.058 56.123 56.287 -0.370 0.000 0.970 174 K CB 1.012 33.433 32.500 -0.132 0.000 0.934 174 K HN 0.366 nan 8.250 nan 0.000 0.479 175 S N 2.452 118.098 115.700 -0.090 0.000 2.558 175 S HA 0.048 4.518 4.470 0.001 0.000 0.288 175 S C -1.365 173.218 174.600 -0.028 0.000 1.318 175 S CA -1.166 57.010 58.200 -0.040 0.000 1.056 175 S CB 0.328 63.538 63.200 0.018 0.000 0.853 175 S HN 0.482 nan 8.310 nan 0.000 0.505 176 P HA 0.208 nan 4.420 nan 0.000 0.258 176 P C -0.695 176.583 177.300 -0.036 0.000 1.416 176 P CA -0.156 62.931 63.100 -0.022 0.000 0.927 176 P CB 0.019 31.714 31.700 -0.009 0.000 1.444 177 K N -0.182 120.182 120.400 -0.060 0.000 2.258 177 K HA 0.317 4.637 4.320 0.001 0.000 0.264 177 K C 0.211 176.776 176.600 -0.058 0.000 1.007 177 K CA -0.256 55.997 56.287 -0.058 0.000 0.941 177 K CB 0.517 32.970 32.500 -0.078 0.000 0.966 177 K HN -0.192 nan 8.250 nan 0.000 0.480 178 Q N 2.065 121.849 119.800 -0.028 0.000 2.348 178 Q HA 0.317 4.657 4.340 0.001 0.000 0.265 178 Q C -0.567 175.441 176.000 0.013 0.000 0.998 178 Q CA -0.421 55.378 55.803 -0.005 0.000 0.831 178 Q CB 1.546 30.286 28.738 0.004 0.000 1.251 178 Q HN 0.478 nan 8.270 nan 0.000 0.456 179 M N 1.749 121.367 119.600 0.031 0.000 2.314 179 M HA 0.639 5.119 4.480 0.001 0.000 0.342 179 M C 0.489 176.899 176.300 0.183 0.000 1.171 179 M CA -0.599 54.765 55.300 0.107 0.000 1.098 179 M CB 1.502 34.145 32.600 0.071 0.000 1.559 179 M HN 0.775 nan 8.290 nan 0.000 0.459 180 A N 1.676 124.663 122.820 0.280 0.000 2.546 180 A HA 0.377 4.698 4.320 0.001 0.000 0.243 180 A C 1.052 178.874 177.584 0.396 0.000 1.063 180 A CA 0.347 52.530 52.037 0.243 0.000 0.757 180 A CB -0.026 19.017 19.000 0.072 0.000 0.991 180 A HN 1.040 nan 8.150 nan 0.000 0.503 181 A N 2.332 125.288 122.820 0.226 0.000 2.015 181 A HA 0.315 4.636 4.320 0.001 0.000 0.219 181 A C 1.242 179.004 177.584 0.297 0.000 1.163 181 A CA 1.591 53.760 52.037 0.220 0.000 0.646 181 A CB -0.471 18.599 19.000 0.118 0.000 0.806 181 A HN 1.990 nan 8.150 nan 0.000 0.448 182 S N -2.358 113.468 115.700 0.210 0.000 2.570 182 S HA 0.729 5.200 4.470 0.001 0.000 0.270 182 S C -1.161 173.328 174.600 -0.184 0.000 1.149 182 S CA -0.825 57.443 58.200 0.113 0.000 0.837 182 S CB 1.061 64.299 63.200 0.063 0.000 1.124 182 S HN 0.226 nan 8.310 nan 0.000 0.465 183 L N 1.363 122.335 121.223 -0.419 0.000 2.370 183 L HA 0.641 4.981 4.340 0.001 0.000 0.266 183 L C -0.145 176.548 176.870 -0.296 0.000 1.002 183 L CA -0.847 53.686 54.840 -0.511 0.000 0.818 183 L CB 2.346 43.832 42.059 -0.955 0.000 1.325 183 L HN 0.849 nan 8.230 nan 0.000 0.418 184 S N 1.603 117.173 115.700 -0.217 0.000 2.439 184 S HA 0.473 4.944 4.470 0.001 0.000 0.282 184 S C -0.589 173.925 174.600 -0.144 0.000 1.170 184 S CA -0.490 57.625 58.200 -0.143 0.000 1.054 184 S CB 0.303 63.442 63.200 -0.103 0.000 0.956 184 S HN 0.293 nan 8.310 nan 0.000 0.490 185 V N 5.827 125.670 119.914 -0.118 0.000 2.384 185 V HA 0.402 4.523 4.120 0.001 0.000 0.287 185 V C 0.224 176.281 176.094 -0.062 0.000 1.020 185 V CA -0.703 61.541 62.300 -0.094 0.000 0.850 185 V CB 1.814 33.587 31.823 -0.083 0.000 0.987 185 V HN 0.858 nan 8.190 nan 0.000 0.436 186 T N 4.458 118.980 114.554 -0.053 0.000 2.767 186 T HA 0.384 4.735 4.350 0.001 0.000 0.288 186 T C -0.166 174.514 174.700 -0.034 0.000 0.963 186 T CA -0.564 61.512 62.100 -0.041 0.000 1.019 186 T CB 0.946 69.791 68.868 -0.038 0.000 0.923 186 T HN 0.904 nan 8.240 nan 0.000 0.468 187 D N 2.005 122.387 120.400 -0.030 0.000 2.451 187 D HA 0.187 4.828 4.640 0.001 0.000 0.259 187 D C 1.205 177.490 176.300 -0.026 0.000 1.201 187 D CA -0.877 53.106 54.000 -0.028 0.000 1.028 187 D CB 0.782 41.566 40.800 -0.027 0.000 1.095 187 D HN 0.105 nan 8.370 nan 0.000 0.539 188 R N -0.552 119.933 120.500 -0.026 0.000 2.189 188 R HA -0.051 4.290 4.340 0.001 0.000 0.218 188 R C 0.530 176.817 176.300 -0.021 0.000 1.074 188 R CA 0.723 56.809 56.100 -0.024 0.000 0.991 188 R CB -0.323 29.962 30.300 -0.025 0.000 0.883 188 R HN 0.530 nan 8.270 nan 0.000 0.457 189 D N -0.503 119.884 120.400 -0.021 0.000 2.348 189 D HA 0.009 4.649 4.640 0.001 0.000 0.216 189 D C 1.233 177.522 176.300 -0.019 0.000 0.970 189 D CA 1.090 55.079 54.000 -0.019 0.000 0.889 189 D CB 0.083 40.871 40.800 -0.019 0.000 0.912 189 D HN 0.425 nan 8.370 nan 0.000 0.524 190 G N -0.785 108.002 108.800 -0.020 0.000 2.157 190 G HA2 -0.217 3.744 3.960 0.001 0.000 0.239 190 G HA3 -0.217 3.744 3.960 0.001 0.000 0.239 190 G C 0.539 175.426 174.900 -0.022 0.000 0.982 190 G CA 0.448 45.536 45.100 -0.021 0.000 0.650 190 G HN 0.718 nan 8.290 nan 0.000 0.527 191 K N -0.199 120.187 120.400 -0.022 0.000 2.201 191 K HA 0.949 5.270 4.320 0.001 0.000 0.278 191 K C 0.284 176.868 176.600 -0.027 0.000 1.027 191 K CA 0.522 56.795 56.287 -0.023 0.000 0.909 191 K CB 1.431 33.919 32.500 -0.021 0.000 1.062 191 K HN 1.909 nan 8.250 nan 0.000 0.465 192 A N 2.430 125.233 122.820 -0.029 0.000 2.306 192 A HA 0.784 5.104 4.320 0.001 0.000 0.314 192 A C 0.196 177.760 177.584 -0.034 0.000 1.164 192 A CA -0.737 51.279 52.037 -0.036 0.000 0.822 192 A CB 0.425 19.401 19.000 -0.040 0.000 1.130 192 A HN 0.987 nan 8.150 nan 0.000 0.496 193 R N 0.540 121.017 120.500 -0.040 0.000 2.807 193 R HA 0.689 5.029 4.340 0.001 0.000 0.276 193 R C -1.327 174.945 176.300 -0.046 0.000 0.979 193 R CA -0.472 55.607 56.100 -0.035 0.000 0.928 193 R CB 1.279 31.563 30.300 -0.027 0.000 1.191 193 R HN 0.418 nan 8.270 nan 0.000 0.471 194 T N 1.940 116.472 114.554 -0.036 0.000 2.771 194 T HA 0.296 4.646 4.350 0.001 0.000 0.291 194 T C -0.398 174.290 174.700 -0.019 0.000 0.954 194 T CA -0.438 61.637 62.100 -0.042 0.000 1.045 194 T CB 1.171 70.023 68.868 -0.026 0.000 0.917 194 T HN 0.334 nan 8.240 nan 0.000 0.484 195 V N 7.579 127.474 119.914 -0.032 0.000 2.350 195 V HA 0.386 4.506 4.120 0.001 0.000 0.285 195 V C -2.081 174.114 176.094 0.170 0.000 1.014 195 V CA -1.969 60.364 62.300 0.056 0.000 0.831 195 V CB 1.281 33.144 31.823 0.067 0.000 1.000 195 V HN 0.710 nan 8.190 nan 0.000 0.433 196 P HA 0.382 nan 4.420 nan 0.000 0.284 196 P C -0.461 177.017 177.300 0.297 0.000 1.258 196 P CA -0.617 62.626 63.100 0.238 0.000 0.824 196 P CB 1.414 33.188 31.700 0.124 0.000 1.038 197 L N 1.750 123.135 121.223 0.271 0.000 2.453 197 L HA 0.111 4.452 4.340 0.001 0.000 0.272 197 L C 1.568 178.448 176.870 0.016 0.000 1.182 197 L CA 0.050 54.906 54.840 0.026 0.000 0.858 197 L CB -0.033 41.999 42.059 -0.045 0.000 1.120 197 L HN 0.509 nan 8.230 nan 0.000 0.474 198 T N -0.378 114.157 114.554 -0.030 0.000 2.802 198 T HA 0.228 4.578 4.350 0.001 0.000 0.305 198 T C 0.867 175.571 174.700 0.006 0.000 1.053 198 T CA -0.201 61.898 62.100 -0.002 0.000 1.058 198 T CB 1.230 70.094 68.868 -0.008 0.000 0.988 198 T HN 0.749 nan 8.240 nan 0.000 0.539 199 G N -0.468 108.346 108.800 0.022 0.000 3.863 199 G HA2 0.238 4.199 3.960 0.001 0.000 0.290 199 G HA3 0.238 4.199 3.960 0.001 0.000 0.290 199 G C 0.012 174.920 174.900 0.013 0.000 1.018 199 G CA -0.427 44.683 45.100 0.017 0.000 0.824 199 G HN 0.865 nan 8.290 nan 0.000 0.507 200 E N 0.657 120.873 120.200 0.026 0.000 2.373 200 E HA 0.339 4.690 4.350 0.001 0.000 0.267 200 E C 0.051 176.625 176.600 -0.043 0.000 1.032 200 E CA -0.552 55.851 56.400 0.006 0.000 0.889 200 E CB 0.749 30.471 29.700 0.037 0.000 0.984 200 E HN 0.210 nan 8.360 nan 0.000 0.425 201 M N 5.180 124.737 119.600 -0.071 0.000 2.185 201 M HA 0.261 4.741 4.480 0.001 0.000 0.357 201 M C -1.475 174.697 176.300 -0.214 0.000 1.260 201 M CA -0.100 55.129 55.300 -0.118 0.000 1.124 201 M CB 0.316 32.863 32.600 -0.088 0.000 1.600 201 M HN 0.444 nan 8.290 nan 0.000 0.467 202 L N 5.250 126.259 121.223 -0.357 0.000 2.376 202 L HA 0.661 5.002 4.340 0.001 0.000 0.275 202 L C -0.494 175.907 176.870 -0.781 0.000 0.987 202 L CA -0.543 53.867 54.840 -0.718 0.000 0.828 202 L CB 2.128 43.484 42.059 -1.172 0.000 1.249 202 L HN 0.799 nan 8.230 nan 0.000 0.409 203 T N -0.579 113.664 114.554 -0.517 0.000 2.868 203 T HA 0.890 5.241 4.350 0.001 0.000 0.306 203 T C -0.202 174.460 174.700 -0.064 0.000 1.224 203 T CA -0.291 61.697 62.100 -0.188 0.000 1.012 203 T CB 2.203 70.993 68.868 -0.128 0.000 1.221 203 T HN 1.155 nan 8.240 nan 0.000 0.499 204 G N -0.176 108.636 108.800 0.020 0.000 2.663 204 G HA2 0.485 4.445 3.960 0.001 0.000 0.686 204 G HA3 0.485 4.445 3.960 0.001 0.000 0.686 204 G C -0.533 174.250 174.900 -0.196 0.000 1.246 204 G CA -0.379 44.640 45.100 -0.134 0.000 0.795 204 G HN 2.018 nan 8.290 nan 0.000 0.627 205 A N 0.255 122.877 122.820 -0.331 0.000 2.455 205 A HA 0.807 5.127 4.320 0.001 0.000 0.300 205 A C -0.291 177.081 177.584 -0.353 0.000 1.040 205 A CA -0.365 51.443 52.037 -0.383 0.000 0.697 205 A CB 0.949 19.769 19.000 -0.301 0.000 1.265 205 A HN 1.244 nan 8.150 nan 0.000 0.407 206 W N 0.000 121.239 121.300 -0.101 0.000 2.388 206 W HA 0.000 4.661 4.660 0.001 0.000 0.303 206 W CA 0.000 57.333 57.345 -0.020 0.000 1.226 206 W CB 0.000 29.533 29.460 0.121 0.000 1.126 206 W HN 0.000 nan 8.180 nan 0.000 0.535