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 2gmy_1_E DATA FIRST_RESID 2 DATA SEQUENCE KTRINYAKAS PEAFKAVMAL ENYVQSSGLE HRFIHLIKLR ASIINGCAFC DATA SEQUENCE VDMHVKESRH DGLSEQWINL MSVWRESPVY TEQERALLGW VDAVTKIAET DATA SEQUENCE GAPDDAFETL RAHFSDEEIV KITVAIGAIN TWNRIAVGFR SQHPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.026 0.000 0.988 2 K CA 0.000 56.296 56.287 0.014 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N 2.181 116.749 114.554 0.023 0.000 2.901 3 T HA 0.193 4.543 4.350 0.001 0.000 0.301 3 T C 1.215 175.935 174.700 0.034 0.000 1.012 3 T CA -0.297 61.825 62.100 0.036 0.000 1.135 3 T CB 1.002 69.879 68.868 0.016 0.000 0.936 3 T HN 0.488 nan 8.240 nan 0.000 0.539 4 R N 1.736 122.278 120.500 0.070 0.000 2.062 4 R HA 0.248 4.589 4.340 0.001 0.000 0.226 4 R C 0.361 176.646 176.300 -0.025 0.000 1.125 4 R CA 0.918 57.049 56.100 0.052 0.000 0.966 4 R CB 0.143 30.522 30.300 0.131 0.000 0.861 4 R HN 0.557 nan 8.270 nan 0.000 0.433 5 I N 0.620 121.150 120.570 -0.066 0.000 2.607 5 I HA 0.102 4.273 4.170 0.001 0.000 0.290 5 I C -1.015 175.024 176.117 -0.131 0.000 1.129 5 I CA -0.964 60.209 61.300 -0.211 0.000 1.042 5 I CB 2.104 39.752 38.000 -0.587 0.000 1.242 5 I HN -0.008 nan 8.210 nan 0.000 0.421 6 N N 5.466 124.073 118.700 -0.153 0.000 2.466 6 N HA 0.009 4.750 4.740 0.001 0.000 0.263 6 N C 0.632 175.994 175.510 -0.247 0.000 1.178 6 N CA 0.081 52.999 53.050 -0.220 0.000 0.983 6 N CB 0.220 38.590 38.487 -0.196 0.000 1.331 6 N HN 0.553 nan 8.380 nan 0.000 0.500 7 Y N 1.965 122.170 120.300 -0.159 0.000 2.293 7 Y HA 0.083 4.634 4.550 0.001 0.000 0.291 7 Y C 1.979 177.830 175.900 -0.082 0.000 1.137 7 Y CA 0.886 58.914 58.100 -0.119 0.000 1.202 7 Y CB -0.699 37.822 38.460 0.102 0.000 0.990 7 Y HN 0.372 nan 8.280 nan 0.000 0.537 8 A N 1.046 123.551 122.820 -0.524 0.000 1.972 8 A HA -0.166 4.155 4.320 0.001 0.000 0.219 8 A C 2.323 179.735 177.584 -0.286 0.000 1.169 8 A CA 1.815 53.493 52.037 -0.598 0.000 0.635 8 A CB -0.626 17.621 19.000 -1.255 0.000 0.810 8 A HN 0.549 nan 8.150 nan 0.000 0.446 9 K N -0.680 119.571 120.400 -0.248 0.000 2.137 9 K HA 0.146 4.466 4.320 0.001 0.000 0.202 9 K C 2.116 178.666 176.600 -0.084 0.000 1.052 9 K CA 0.861 57.060 56.287 -0.147 0.000 0.961 9 K CB -0.217 32.193 32.500 -0.149 0.000 0.741 9 K HN 0.327 nan 8.250 nan 0.000 0.452 10 A N 0.076 122.847 122.820 -0.082 0.000 1.898 10 A HA -0.025 4.296 4.320 0.001 0.000 0.216 10 A C 1.213 178.793 177.584 -0.008 0.000 1.181 10 A CA 1.387 53.392 52.037 -0.055 0.000 0.620 10 A CB -0.060 18.886 19.000 -0.091 0.000 0.819 10 A HN 0.219 nan 8.150 nan 0.000 0.442 11 S N -1.031 114.691 115.700 0.036 0.000 2.312 11 S HA 0.476 4.947 4.470 0.001 0.000 0.173 11 S C -2.359 172.322 174.600 0.135 0.000 1.488 11 S CA -1.149 57.098 58.200 0.078 0.000 1.239 11 S CB 0.892 64.147 63.200 0.093 0.000 1.215 11 S HN 0.044 nan 8.310 nan 0.000 0.438 12 P HA -0.111 nan 4.420 nan 0.000 0.216 12 P C 0.866 178.290 177.300 0.207 0.000 1.150 12 P CA 1.234 64.428 63.100 0.158 0.000 0.843 12 P CB 0.235 31.990 31.700 0.092 0.000 0.787 13 E N -0.397 119.886 120.200 0.138 0.000 2.072 13 E HA -0.091 4.260 4.350 0.001 0.000 0.191 13 E C 2.155 178.826 176.600 0.118 0.000 0.985 13 E CA 1.357 57.825 56.400 0.112 0.000 0.801 13 E CB -0.993 28.750 29.700 0.071 0.000 0.750 13 E HN 0.148 nan 8.360 nan 0.000 0.452 14 A N 0.633 123.535 122.820 0.136 0.000 1.898 14 A HA -0.164 4.157 4.320 0.001 0.000 0.216 14 A C 2.066 179.750 177.584 0.167 0.000 1.181 14 A CA 1.184 53.295 52.037 0.123 0.000 0.620 14 A CB -0.806 18.273 19.000 0.131 0.000 0.819 14 A HN 0.338 nan 8.150 nan 0.000 0.442 15 F N 0.645 120.679 119.950 0.139 0.000 2.126 15 F HA -0.169 4.358 4.527 0.001 0.000 0.299 15 F C 2.140 178.046 175.800 0.177 0.000 1.096 15 F CA 2.264 60.396 58.000 0.220 0.000 1.255 15 F CB -0.231 38.936 39.000 0.277 0.000 0.997 15 F HN 0.165 nan 8.300 nan 0.000 0.479 16 K N 0.007 120.487 120.400 0.132 0.000 2.063 16 K HA -0.166 4.155 4.320 0.001 0.000 0.208 16 K C 2.263 178.838 176.600 -0.042 0.000 1.048 16 K CA 1.207 57.509 56.287 0.026 0.000 0.928 16 K CB -0.456 32.110 32.500 0.110 0.000 0.713 16 K HN 0.360 nan 8.250 nan 0.000 0.442 17 A N 0.272 123.076 122.820 -0.026 0.000 1.902 17 A HA -0.114 4.207 4.320 0.001 0.000 0.217 17 A C 2.189 179.700 177.584 -0.121 0.000 1.181 17 A CA 1.556 53.561 52.037 -0.053 0.000 0.623 17 A CB -0.499 18.478 19.000 -0.038 0.000 0.818 17 A HN 0.141 nan 8.150 nan 0.000 0.443 18 V N -0.837 118.948 119.914 -0.215 0.000 2.427 18 V HA -0.242 3.879 4.120 0.001 0.000 0.248 18 V C 2.525 178.462 176.094 -0.261 0.000 1.051 18 V CA 2.140 64.198 62.300 -0.403 0.000 1.048 18 V CB -0.664 30.689 31.823 -0.783 0.000 0.666 18 V HN 0.592 nan 8.190 nan 0.000 0.456 19 M N 0.867 120.372 119.600 -0.160 0.000 2.159 19 M HA -0.053 4.428 4.480 0.001 0.000 0.263 19 M C 2.102 178.436 176.300 0.056 0.000 1.063 19 M CA 1.917 57.240 55.300 0.037 0.000 1.110 19 M CB -0.799 31.721 32.600 -0.133 0.000 1.374 19 M HN 0.284 nan 8.290 nan 0.000 0.411 20 A N -0.241 122.582 122.820 0.006 0.000 1.917 20 A HA -0.193 4.127 4.320 0.001 0.000 0.219 20 A C 2.121 179.750 177.584 0.076 0.000 1.182 20 A CA 1.962 54.023 52.037 0.039 0.000 0.633 20 A CB -1.193 17.816 19.000 0.016 0.000 0.819 20 A HN 0.541 nan 8.150 nan 0.000 0.448 21 L N -0.194 121.053 121.223 0.040 0.000 2.056 21 L HA -0.122 4.219 4.340 0.001 0.000 0.207 21 L C 2.285 179.253 176.870 0.165 0.000 1.078 21 L CA 2.753 57.640 54.840 0.079 0.000 0.749 21 L CB -0.725 41.323 42.059 -0.018 0.000 0.901 21 L HN 0.499 nan 8.230 nan 0.000 0.433 22 E N -0.079 120.233 120.200 0.187 0.000 2.070 22 E HA -0.252 4.099 4.350 0.001 0.000 0.197 22 E C 1.970 178.678 176.600 0.180 0.000 1.004 22 E CA 1.767 58.335 56.400 0.281 0.000 0.805 22 E CB -0.299 29.686 29.700 0.476 0.000 0.744 22 E HN 0.519 nan 8.360 nan 0.000 0.451 23 N N -0.625 118.167 118.700 0.153 0.000 2.166 23 N HA -0.184 4.557 4.740 0.001 0.000 0.186 23 N C 1.648 177.214 175.510 0.093 0.000 1.019 23 N CA 1.356 54.472 53.050 0.110 0.000 0.856 23 N CB -0.643 37.904 38.487 0.101 0.000 0.993 23 N HN 0.335 nan 8.380 nan 0.000 0.426 24 Y N 1.991 122.321 120.300 0.050 0.000 2.128 24 Y HA -0.185 4.366 4.550 0.001 0.000 0.284 24 Y C 2.225 178.148 175.900 0.039 0.000 1.154 24 Y CA 1.246 59.368 58.100 0.037 0.000 1.149 24 Y CB -0.582 37.891 38.460 0.022 0.000 0.976 24 Y HN -0.194 nan 8.280 nan 0.000 0.505 25 V N 0.911 120.715 119.914 -0.184 0.000 2.287 25 V HA -0.353 3.768 4.120 0.001 0.000 0.248 25 V C 2.488 178.435 176.094 -0.245 0.000 1.053 25 V CA 2.261 64.416 62.300 -0.243 0.000 1.027 25 V CB -0.764 31.070 31.823 0.017 0.000 0.646 25 V HN 0.445 nan 8.190 nan 0.000 0.447 26 Q N 0.387 120.130 119.800 -0.095 0.000 2.135 26 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 26 Q C 2.393 178.368 176.000 -0.041 0.000 0.981 26 Q CA 2.101 57.908 55.803 0.005 0.000 0.856 26 Q CB -0.487 28.294 28.738 0.072 0.000 0.902 26 Q HN 0.825 nan 8.270 nan 0.000 0.425 27 S N -0.829 114.785 115.700 -0.144 0.000 2.556 27 S HA 0.041 4.512 4.470 0.001 0.000 0.216 27 S C 1.689 176.148 174.600 -0.235 0.000 0.970 27 S CA 0.448 58.574 58.200 -0.124 0.000 0.912 27 S CB 0.084 63.252 63.200 -0.054 0.000 0.790 27 S HN 0.283 nan 8.310 nan 0.000 0.504 28 S N 1.028 116.461 115.700 -0.445 0.000 2.474 28 S HA 0.263 4.734 4.470 0.001 0.000 0.235 28 S C 1.840 176.325 174.600 -0.191 0.000 0.997 28 S CA 0.900 58.804 58.200 -0.493 0.000 0.949 28 S CB -0.944 61.856 63.200 -0.666 0.000 0.766 28 S HN 1.512 nan 8.310 nan 0.000 0.517 29 G N 0.515 109.210 108.800 -0.176 0.000 2.176 29 G HA2 -0.212 3.749 3.960 0.001 0.000 0.232 29 G HA3 -0.212 3.749 3.960 0.001 0.000 0.232 29 G C -0.015 174.825 174.900 -0.099 0.000 0.986 29 G CA 0.056 45.092 45.100 -0.106 0.000 0.643 29 G HN 0.525 nan 8.290 nan 0.000 0.522 30 L N 1.524 122.670 121.223 -0.129 0.000 2.490 30 L HA 0.198 4.539 4.340 0.001 0.000 0.274 30 L C 1.115 177.894 176.870 -0.152 0.000 1.201 30 L CA -0.104 54.704 54.840 -0.053 0.000 0.869 30 L CB 0.379 42.411 42.059 -0.045 0.000 1.123 30 L HN 0.278 nan 8.230 nan 0.000 0.484 31 E N 2.662 122.859 120.200 -0.004 0.000 2.502 31 E HA -0.115 4.236 4.350 0.001 0.000 0.261 31 E C 0.695 177.149 176.600 -0.242 0.000 0.974 31 E CA -0.039 56.267 56.400 -0.157 0.000 0.936 31 E CB 0.544 30.072 29.700 -0.285 0.000 0.926 31 E HN 0.502 nan 8.360 nan 0.000 0.459 32 H N 2.817 121.792 119.070 -0.158 0.000 2.457 32 H HA -0.108 4.449 4.556 0.001 0.000 0.294 32 H C 2.112 177.283 175.328 -0.263 0.000 1.064 32 H CA 1.155 57.060 56.048 -0.238 0.000 1.330 32 H CB 0.154 29.790 29.762 -0.211 0.000 1.395 32 H HN 0.522 nan 8.280 nan 0.000 0.541 33 R N 0.392 120.829 120.500 -0.105 0.000 2.091 33 R HA -0.153 4.188 4.340 0.001 0.000 0.238 33 R C 1.735 178.097 176.300 0.102 0.000 1.136 33 R CA 1.449 57.496 56.100 -0.087 0.000 0.959 33 R CB -0.151 29.943 30.300 -0.344 0.000 0.856 33 R HN 0.074 nan 8.270 nan 0.000 0.437 34 F N 0.536 120.556 119.950 0.118 0.000 2.206 34 F HA -0.012 4.516 4.527 0.002 0.000 0.298 34 F C 2.097 177.914 175.800 0.029 0.000 1.090 34 F CA 0.495 58.557 58.000 0.103 0.000 1.323 34 F CB -0.481 38.560 39.000 0.069 0.000 1.028 34 F HN -0.010 nan 8.300 nan 0.000 0.492 35 I N -0.697 119.933 120.570 0.099 0.000 2.179 35 I HA -0.311 3.860 4.170 0.001 0.000 0.242 35 I C 2.643 178.769 176.117 0.014 0.000 1.088 35 I CA 1.213 62.502 61.300 -0.018 0.000 1.357 35 I CB -0.587 37.337 38.000 -0.127 0.000 1.051 35 I HN 0.143 nan 8.210 nan 0.000 0.409 36 H N 0.505 119.673 119.070 0.164 0.000 2.319 36 H HA -0.196 4.360 4.556 0.001 0.000 0.299 36 H C 2.260 177.740 175.328 0.252 0.000 1.092 36 H CA 1.680 57.848 56.048 0.201 0.000 1.302 36 H CB -0.628 29.286 29.762 0.254 0.000 1.373 36 H HN 0.334 nan 8.280 nan 0.000 0.497 37 L N 0.402 121.926 121.223 0.502 0.000 2.012 37 L HA -0.168 4.173 4.340 0.001 0.000 0.210 37 L C 2.357 179.245 176.870 0.031 0.000 1.073 37 L CA 1.237 56.222 54.840 0.240 0.000 0.748 37 L CB -0.398 41.839 42.059 0.296 0.000 0.891 37 L HN 0.097 nan 8.230 nan 0.000 0.431 38 I N -0.064 120.532 120.570 0.044 0.000 2.127 38 I HA -0.355 3.815 4.170 0.001 0.000 0.241 38 I C 2.580 178.664 176.117 -0.055 0.000 1.075 38 I CA 1.714 62.996 61.300 -0.030 0.000 1.334 38 I CB -0.314 37.675 38.000 -0.018 0.000 1.040 38 I HN 0.243 nan 8.210 nan 0.000 0.405 39 K N 0.107 120.452 120.400 -0.092 0.000 2.026 39 K HA -0.201 4.120 4.320 0.001 0.000 0.208 39 K C 2.071 178.593 176.600 -0.130 0.000 1.048 39 K CA 1.292 57.430 56.287 -0.248 0.000 0.929 39 K CB -0.332 31.738 32.500 -0.717 0.000 0.713 39 K HN 0.125 nan 8.250 nan 0.000 0.439 40 L N 1.398 122.605 121.223 -0.026 0.000 2.027 40 L HA -0.131 4.210 4.340 0.001 0.000 0.206 40 L C 2.363 179.238 176.870 0.009 0.000 1.074 40 L CA 1.691 56.569 54.840 0.064 0.000 0.745 40 L CB -0.447 41.671 42.059 0.097 0.000 0.898 40 L HN -0.040 nan 8.230 nan 0.000 0.433 41 R N 0.200 120.663 120.500 -0.062 0.000 2.073 41 R HA -0.048 4.292 4.340 0.001 0.000 0.234 41 R C 2.155 178.437 176.300 -0.031 0.000 1.134 41 R CA 1.826 57.876 56.100 -0.083 0.000 0.952 41 R CB -1.048 29.134 30.300 -0.198 0.000 0.850 41 R HN 0.470 nan 8.270 nan 0.000 0.433 42 A N -0.421 122.381 122.820 -0.031 0.000 1.908 42 A HA -0.141 4.179 4.320 0.001 0.000 0.218 42 A C 2.257 179.861 177.584 0.034 0.000 1.181 42 A CA 2.036 54.069 52.037 -0.007 0.000 0.627 42 A CB -0.803 18.191 19.000 -0.011 0.000 0.818 42 A HN 0.456 nan 8.150 nan 0.000 0.445 43 S N -0.193 115.547 115.700 0.066 0.000 2.382 43 S HA -0.107 4.364 4.470 0.001 0.000 0.228 43 S C 1.783 176.432 174.600 0.081 0.000 1.027 43 S CA 1.437 59.703 58.200 0.109 0.000 0.991 43 S CB -0.491 62.820 63.200 0.185 0.000 0.823 43 S HN 0.550 nan 8.310 nan 0.000 0.469 44 I N 1.341 121.947 120.570 0.061 0.000 2.179 44 I HA -0.189 3.981 4.170 0.001 0.000 0.242 44 I C 2.064 178.208 176.117 0.045 0.000 1.088 44 I CA 1.239 62.569 61.300 0.051 0.000 1.357 44 I CB -0.423 37.602 38.000 0.043 0.000 1.051 44 I HN 0.235 nan 8.210 nan 0.000 0.409 45 I N 0.814 121.406 120.570 0.038 0.000 2.208 45 I HA -0.335 3.835 4.170 0.001 0.000 0.245 45 I C 1.649 177.781 176.117 0.027 0.000 1.097 45 I CA 1.916 63.234 61.300 0.031 0.000 1.363 45 I CB -0.554 37.459 38.000 0.020 0.000 1.051 45 I HN 0.312 nan 8.210 nan 0.000 0.413 46 N N 0.226 118.945 118.700 0.032 0.000 2.461 46 N HA 0.044 4.785 4.740 0.001 0.000 0.188 46 N C 1.100 176.634 175.510 0.041 0.000 1.134 46 N CA 0.544 53.612 53.050 0.031 0.000 0.878 46 N CB 0.349 38.858 38.487 0.036 0.000 0.972 46 N HN 0.479 nan 8.380 nan 0.000 0.456 47 G N 0.904 109.734 108.800 0.050 0.000 2.160 47 G HA2 -0.312 3.649 3.960 0.001 0.000 0.251 47 G HA3 -0.312 3.649 3.960 0.001 0.000 0.251 47 G C 0.070 175.018 174.900 0.080 0.000 1.008 47 G CA 0.003 45.137 45.100 0.057 0.000 0.724 47 G HN 0.468 nan 8.290 nan 0.000 0.514 48 C N 1.492 120.851 119.300 0.098 0.000 2.252 48 C HA 0.705 5.166 4.460 0.001 0.000 0.342 48 C C 2.153 177.238 174.990 0.159 0.000 1.110 48 C CA 0.325 59.428 59.018 0.140 0.000 1.581 48 C CB -0.878 26.960 27.740 0.164 0.000 2.087 48 C HN 1.010 nan 8.230 nan 0.000 0.500 49 A N 4.482 127.407 122.820 0.176 0.000 1.933 49 A HA -0.112 4.209 4.320 0.001 0.000 0.218 49 A C 1.757 179.462 177.584 0.202 0.000 1.175 49 A CA 1.558 53.703 52.037 0.179 0.000 0.628 49 A CB -0.692 18.463 19.000 0.258 0.000 0.814 49 A HN 0.908 nan 8.150 nan 0.000 0.444 50 F N 0.454 120.497 119.950 0.155 0.000 2.095 50 F HA -0.275 4.253 4.527 0.001 0.000 0.298 50 F C 2.451 178.253 175.800 0.004 0.000 1.104 50 F CA 2.038 60.120 58.000 0.137 0.000 1.232 50 F CB -0.540 38.545 39.000 0.141 0.000 0.987 50 F HN 0.308 nan 8.300 nan 0.000 0.475 51 C N -0.842 118.561 119.300 0.173 0.000 2.466 51 C HA -0.062 4.399 4.460 0.001 0.000 0.278 51 C C 2.823 177.768 174.990 -0.076 0.000 1.288 51 C CA 0.763 59.781 59.018 -0.001 0.000 1.722 51 C CB -1.011 26.885 27.740 0.260 0.000 2.017 51 C HN 0.401 nan 8.230 nan 0.000 0.488 52 V N 1.421 121.348 119.914 0.021 0.000 2.287 52 V HA -0.268 3.853 4.120 0.001 0.000 0.248 52 V C 2.204 178.223 176.094 -0.126 0.000 1.053 52 V CA 2.648 64.951 62.300 0.005 0.000 1.027 52 V CB -0.793 31.040 31.823 0.017 0.000 0.646 52 V HN 0.532 nan 8.190 nan 0.000 0.447 53 D N -0.652 119.585 120.400 -0.272 0.000 2.104 53 D HA -0.266 4.374 4.640 0.001 0.000 0.194 53 D C 2.195 178.296 176.300 -0.332 0.000 0.994 53 D CA 2.053 55.816 54.000 -0.394 0.000 0.830 53 D CB -0.170 40.190 40.800 -0.733 0.000 0.959 53 D HN 0.362 nan 8.370 nan 0.000 0.452 54 M N -0.741 118.590 119.600 -0.447 0.000 2.086 54 M HA -0.182 4.299 4.480 0.001 0.000 0.261 54 M C 1.694 177.780 176.300 -0.357 0.000 1.067 54 M CA 1.530 56.536 55.300 -0.489 0.000 1.116 54 M CB -0.139 32.022 32.600 -0.731 0.000 1.348 54 M HN 0.223 nan 8.290 nan 0.000 0.407 55 H N -0.965 118.062 119.070 -0.071 0.000 2.470 55 H HA 0.011 4.568 4.556 0.001 0.000 0.289 55 H C 2.297 177.630 175.328 0.009 0.000 1.033 55 H CA 1.280 57.333 56.048 0.009 0.000 1.331 55 H CB -0.585 29.217 29.762 0.066 0.000 1.414 55 H HN 0.286 nan 8.280 nan 0.000 0.545 56 V N 1.485 121.435 119.914 0.061 0.000 2.287 56 V HA -0.261 3.860 4.120 0.001 0.000 0.248 56 V C 2.337 178.430 176.094 -0.001 0.000 1.053 56 V CA 1.840 64.163 62.300 0.040 0.000 1.027 56 V CB -0.282 31.539 31.823 -0.004 0.000 0.646 56 V HN 0.334 nan 8.190 nan 0.000 0.447 57 K N -0.358 120.012 120.400 -0.049 0.000 2.057 57 K HA -0.184 4.137 4.320 0.001 0.000 0.207 57 K C 2.169 178.746 176.600 -0.039 0.000 1.049 57 K CA 1.660 57.915 56.287 -0.053 0.000 0.931 57 K CB -0.207 32.237 32.500 -0.092 0.000 0.714 57 K HN 0.549 nan 8.250 nan 0.000 0.440 58 E N 0.404 120.576 120.200 -0.047 0.000 2.051 58 E HA -0.157 4.193 4.350 0.001 0.000 0.192 58 E C 2.152 178.608 176.600 -0.240 0.000 0.991 58 E CA 1.324 57.696 56.400 -0.047 0.000 0.799 58 E CB -0.007 29.751 29.700 0.097 0.000 0.748 58 E HN 0.152 nan 8.360 nan 0.000 0.449 59 S N 0.538 116.045 115.700 -0.322 0.000 2.370 59 S HA -0.208 4.263 4.470 0.001 0.000 0.226 59 S C 1.890 176.350 174.600 -0.234 0.000 1.033 59 S CA 1.192 59.125 58.200 -0.446 0.000 1.011 59 S CB -0.216 62.956 63.200 -0.047 0.000 0.852 59 S HN 0.219 nan 8.310 nan 0.000 0.457 60 R N 0.449 120.894 120.500 -0.092 0.000 2.073 60 R HA -0.150 4.191 4.340 0.001 0.000 0.234 60 R C 2.378 178.646 176.300 -0.055 0.000 1.134 60 R CA 1.502 57.571 56.100 -0.052 0.000 0.952 60 R CB -0.488 29.806 30.300 -0.011 0.000 0.850 60 R HN 0.525 nan 8.270 nan 0.000 0.433 61 H N -0.056 118.944 119.070 -0.117 0.000 2.387 61 H HA -0.131 4.425 4.556 0.001 0.000 0.299 61 H C 0.569 175.836 175.328 -0.103 0.000 1.099 61 H CA 1.768 57.760 56.048 -0.095 0.000 1.315 61 H CB 0.138 29.852 29.762 -0.079 0.000 1.380 61 H HN 0.242 nan 8.280 nan 0.000 0.513 62 D N -0.791 119.560 120.400 -0.081 0.000 2.319 62 D HA 0.104 4.745 4.640 0.001 0.000 0.230 62 D C 1.178 177.383 176.300 -0.159 0.000 1.094 62 D CA 0.815 54.754 54.000 -0.101 0.000 0.856 62 D CB -0.138 40.657 40.800 -0.010 0.000 0.915 62 D HN 0.657 nan 8.370 nan 0.000 0.517 63 G N 0.677 109.372 108.800 -0.174 0.000 2.147 63 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 63 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 63 G C 0.228 175.010 174.900 -0.197 0.000 1.005 63 G CA -0.122 44.879 45.100 -0.164 0.000 0.713 63 G HN 0.332 nan 8.290 nan 0.000 0.515 64 L N 1.643 122.712 121.223 -0.257 0.000 2.397 64 L HA 0.501 4.842 4.340 0.001 0.000 0.271 64 L C 1.532 178.316 176.870 -0.142 0.000 1.148 64 L CA 0.093 54.718 54.840 -0.358 0.000 0.825 64 L CB 1.193 42.855 42.059 -0.662 0.000 1.117 64 L HN 0.456 nan 8.230 nan 0.000 0.456 65 S N 1.245 116.896 115.700 -0.082 0.000 2.579 65 S HA 0.093 4.564 4.470 0.001 0.000 0.275 65 S C 0.911 175.579 174.600 0.114 0.000 1.345 65 S CA -0.711 57.502 58.200 0.022 0.000 1.031 65 S CB 1.042 64.263 63.200 0.035 0.000 0.892 65 S HN 0.594 nan 8.310 nan 0.000 0.529 66 E N 1.475 121.722 120.200 0.077 0.000 2.118 66 E HA -0.186 4.165 4.350 0.001 0.000 0.195 66 E C 2.043 178.716 176.600 0.122 0.000 0.992 66 E CA 1.466 57.921 56.400 0.091 0.000 0.804 66 E CB -0.476 29.255 29.700 0.051 0.000 0.741 66 E HN 0.814 nan 8.360 nan 0.000 0.458 67 Q N -0.700 119.164 119.800 0.106 0.000 2.050 67 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 67 Q C 2.006 178.092 176.000 0.144 0.000 0.980 67 Q CA 1.350 57.207 55.803 0.091 0.000 0.840 67 Q CB -0.310 28.453 28.738 0.041 0.000 0.898 67 Q HN 0.358 nan 8.270 nan 0.000 0.424 68 W N 1.020 122.310 121.300 -0.017 0.000 2.338 68 W HA -0.217 4.445 4.660 0.002 0.000 0.304 68 W C 1.599 178.235 176.519 0.194 0.000 1.212 68 W CA 1.469 58.844 57.345 0.049 0.000 1.264 68 W CB -0.086 29.409 29.460 0.058 0.000 1.142 68 W HN 0.069 nan 8.180 nan 0.000 0.512 69 I N 0.327 121.173 120.570 0.459 0.000 2.193 69 I HA -0.299 3.872 4.170 0.001 0.000 0.240 69 I C 1.883 178.089 176.117 0.148 0.000 1.084 69 I CA 1.920 63.403 61.300 0.304 0.000 1.365 69 I CB -0.848 37.312 38.000 0.266 0.000 1.064 69 I HN 0.016 nan 8.210 nan 0.000 0.410 70 N N 0.606 119.385 118.700 0.133 0.000 2.309 70 N HA -0.103 4.638 4.740 0.001 0.000 0.182 70 N C 1.368 176.934 175.510 0.093 0.000 1.018 70 N CA 0.699 53.803 53.050 0.091 0.000 0.876 70 N CB 0.122 38.653 38.487 0.073 0.000 0.972 70 N HN 0.191 nan 8.380 nan 0.000 0.434 71 L N 0.275 121.573 121.223 0.126 0.000 2.592 71 L HA 0.178 4.519 4.340 0.001 0.000 0.227 71 L C 1.646 178.655 176.870 0.232 0.000 1.127 71 L CA 0.417 55.358 54.840 0.168 0.000 0.884 71 L CB -0.547 41.608 42.059 0.161 0.000 1.065 71 L HN 0.283 nan 8.230 nan 0.000 0.457 72 M N 0.319 120.001 119.600 0.136 0.000 2.296 72 M HA -0.155 4.326 4.480 0.001 0.000 0.265 72 M C 2.368 178.712 176.300 0.074 0.000 1.064 72 M CA 1.478 56.777 55.300 -0.002 0.000 1.109 72 M CB -0.203 32.306 32.600 -0.152 0.000 1.396 72 M HN 0.285 nan 8.290 nan 0.000 0.430 73 S N -0.983 114.765 115.700 0.079 0.000 2.474 73 S HA -0.023 4.448 4.470 0.001 0.000 0.235 73 S C 1.026 175.669 174.600 0.071 0.000 0.997 73 S CA 0.810 59.055 58.200 0.075 0.000 0.949 73 S CB -0.902 62.329 63.200 0.051 0.000 0.766 73 S HN 0.554 nan 8.310 nan 0.000 0.517 74 V N -1.696 118.265 119.914 0.079 0.000 2.872 74 V HA 0.399 4.520 4.120 0.001 0.000 0.367 74 V C 1.205 177.297 176.094 -0.003 0.000 1.343 74 V CA -0.872 61.425 62.300 -0.004 0.000 1.219 74 V CB -1.333 30.491 31.823 0.002 0.000 1.308 74 V HN 0.656 nan 8.190 nan 0.000 0.610 75 W N 1.266 122.552 121.300 -0.023 0.000 2.350 75 W HA -0.085 4.576 4.660 0.002 0.000 0.289 75 W C 1.585 178.132 176.519 0.047 0.000 1.215 75 W CA 1.070 58.407 57.345 -0.013 0.000 1.236 75 W CB -0.736 28.475 29.460 -0.415 0.000 1.130 75 W HN 0.335 nan 8.180 nan 0.000 0.541 76 R N 0.601 120.501 120.500 -1.000 0.000 2.127 76 R HA -0.123 4.218 4.340 0.001 0.000 0.238 76 R C 1.584 177.699 176.300 -0.309 0.000 1.134 76 R CA 1.448 56.963 56.100 -0.975 0.000 0.975 76 R CB -0.182 29.516 30.300 -1.004 0.000 0.865 76 R HN 0.099 nan 8.270 nan 0.000 0.447 77 E N 0.099 120.190 120.200 -0.181 0.000 2.476 77 E HA 0.074 4.425 4.350 0.001 0.000 0.196 77 E C -0.245 176.365 176.600 0.016 0.000 1.029 77 E CA 0.073 56.432 56.400 -0.068 0.000 0.896 77 E CB 0.813 30.469 29.700 -0.074 0.000 1.012 77 E HN -0.044 nan 8.360 nan 0.000 0.475 78 S N 2.025 117.784 115.700 0.098 0.000 2.442 78 S HA 0.300 4.771 4.470 0.001 0.000 0.297 78 S C -1.862 172.812 174.600 0.124 0.000 1.131 78 S CA -1.512 56.762 58.200 0.123 0.000 1.092 78 S CB 1.139 64.458 63.200 0.197 0.000 0.998 78 S HN -0.138 nan 8.310 nan 0.000 0.478 79 P HA 0.060 nan 4.420 nan 0.000 0.245 79 P C 1.265 178.553 177.300 -0.020 0.000 1.212 79 P CA 0.151 63.275 63.100 0.040 0.000 0.774 79 P CB 0.017 31.732 31.700 0.025 0.000 0.999 80 V N -0.918 118.900 119.914 -0.159 0.000 2.407 80 V HA -0.184 3.937 4.120 0.001 0.000 0.248 80 V C 1.030 176.946 176.094 -0.296 0.000 1.055 80 V CA 1.418 63.524 62.300 -0.324 0.000 1.049 80 V CB -1.234 30.230 31.823 -0.598 0.000 0.662 80 V HN 0.055 nan 8.190 nan 0.000 0.455 81 Y N 1.290 121.672 120.300 0.137 0.000 2.319 81 Y HA 0.376 4.926 4.550 0.001 0.000 0.328 81 Y C 1.216 177.196 175.900 0.134 0.000 1.133 81 Y CA -0.777 57.411 58.100 0.146 0.000 1.265 81 Y CB 0.002 38.525 38.460 0.105 0.000 1.218 81 Y HN 0.151 nan 8.280 nan 0.000 0.508 82 T N -1.133 113.588 114.554 0.279 0.000 2.813 82 T HA 0.056 4.407 4.350 0.001 0.000 0.297 82 T C 1.064 175.837 174.700 0.120 0.000 1.036 82 T CA -0.741 61.464 62.100 0.175 0.000 1.044 82 T CB 0.861 69.830 68.868 0.168 0.000 0.993 82 T HN 0.613 nan 8.240 nan 0.000 0.535 83 E N 0.216 120.449 120.200 0.055 0.000 2.118 83 E HA -0.191 4.160 4.350 0.001 0.000 0.195 83 E C 2.107 178.512 176.600 -0.324 0.000 0.992 83 E CA 1.452 57.830 56.400 -0.037 0.000 0.804 83 E CB -0.407 29.319 29.700 0.042 0.000 0.741 83 E HN 0.904 nan 8.360 nan 0.000 0.458 84 Q N 0.695 120.285 119.800 -0.349 0.000 2.084 84 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 84 Q C 1.847 177.744 176.000 -0.171 0.000 0.978 84 Q CA 1.455 56.952 55.803 -0.510 0.000 0.844 84 Q CB 0.054 28.665 28.738 -0.212 0.000 0.898 84 Q HN 0.300 nan 8.270 nan 0.000 0.426 85 E N -0.004 120.221 120.200 0.042 0.000 2.077 85 E HA -0.186 4.164 4.350 0.001 0.000 0.193 85 E C 2.164 178.684 176.600 -0.133 0.000 0.989 85 E CA 1.006 57.461 56.400 0.093 0.000 0.800 85 E CB 0.016 29.891 29.700 0.291 0.000 0.746 85 E HN 0.324 nan 8.360 nan 0.000 0.452 86 R N 0.423 120.872 120.500 -0.085 0.000 2.096 86 R HA -0.090 4.251 4.340 0.001 0.000 0.235 86 R C 2.375 178.581 176.300 -0.157 0.000 1.127 86 R CA 1.057 57.089 56.100 -0.113 0.000 0.968 86 R CB -0.290 30.117 30.300 0.178 0.000 0.861 86 R HN 0.103 nan 8.270 nan 0.000 0.440 87 A N 1.346 124.084 122.820 -0.137 0.000 1.902 87 A HA -0.159 4.162 4.320 0.001 0.000 0.217 87 A C 2.084 179.642 177.584 -0.044 0.000 1.181 87 A CA 1.075 53.075 52.037 -0.063 0.000 0.623 87 A CB -0.439 18.496 19.000 -0.109 0.000 0.818 87 A HN 0.225 nan 8.150 nan 0.000 0.443 88 L N -0.271 120.901 121.223 -0.084 0.000 2.056 88 L HA -0.066 4.275 4.340 0.001 0.000 0.207 88 L C 2.270 179.002 176.870 -0.230 0.000 1.078 88 L CA 1.631 56.376 54.840 -0.160 0.000 0.749 88 L CB -0.606 41.320 42.059 -0.222 0.000 0.901 88 L HN 0.388 nan 8.230 nan 0.000 0.433 89 L N -0.612 120.315 121.223 -0.492 0.000 2.046 89 L HA -0.139 4.201 4.340 0.001 0.000 0.208 89 L C 2.524 179.073 176.870 -0.535 0.000 1.077 89 L CA 1.341 55.656 54.840 -0.875 0.000 0.747 89 L CB -1.352 39.510 42.059 -1.995 0.000 0.896 89 L HN 0.461 nan 8.230 nan 0.000 0.432 90 G N -0.997 107.643 108.800 -0.267 0.000 2.442 90 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 90 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 90 G C 1.437 176.444 174.900 0.179 0.000 1.141 90 G CA 0.383 45.577 45.100 0.157 0.000 0.763 90 G HN 0.515 nan 8.290 nan 0.000 0.554 91 W N 0.759 122.011 121.300 -0.081 0.000 2.409 91 W HA -0.083 4.577 4.660 0.000 0.000 0.299 91 W C 2.242 178.715 176.519 -0.076 0.000 1.203 91 W CA 1.053 58.364 57.345 -0.058 0.000 1.298 91 W CB -0.093 29.311 29.460 -0.092 0.000 1.127 91 W HN 0.089 nan 8.180 nan 0.000 0.528 92 V N 1.467 121.352 119.914 -0.049 0.000 2.282 92 V HA -0.351 3.770 4.120 0.001 0.000 0.249 92 V C 1.889 177.894 176.094 -0.148 0.000 1.057 92 V CA 2.483 64.693 62.300 -0.149 0.000 1.032 92 V CB -1.051 30.677 31.823 -0.158 0.000 0.645 92 V HN 0.022 nan 8.190 nan 0.000 0.447 93 D N 0.290 120.647 120.400 -0.073 0.000 2.097 93 D HA -0.093 4.548 4.640 0.001 0.000 0.197 93 D C 2.237 178.498 176.300 -0.064 0.000 0.984 93 D CA 1.674 55.673 54.000 -0.001 0.000 0.826 93 D CB -0.535 40.361 40.800 0.160 0.000 0.973 93 D HN 0.422 nan 8.370 nan 0.000 0.460 94 A N 0.439 123.202 122.820 -0.096 0.000 1.908 94 A HA -0.148 4.173 4.320 0.001 0.000 0.218 94 A C 2.458 179.865 177.584 -0.294 0.000 1.181 94 A CA 1.465 53.406 52.037 -0.159 0.000 0.627 94 A CB -0.742 18.174 19.000 -0.140 0.000 0.818 94 A HN 0.164 nan 8.150 nan 0.000 0.445 95 V N -0.622 119.004 119.914 -0.480 0.000 2.488 95 V HA -0.158 3.963 4.120 0.001 0.000 0.246 95 V C 2.656 178.589 176.094 -0.269 0.000 1.046 95 V CA 2.220 64.223 62.300 -0.494 0.000 1.053 95 V CB -1.138 30.241 31.823 -0.741 0.000 0.679 95 V HN 0.579 nan 8.190 nan 0.000 0.458 96 T N -0.308 114.125 114.554 -0.203 0.000 2.788 96 T HA -0.123 4.227 4.350 0.001 0.000 0.268 96 T C 1.270 175.912 174.700 -0.097 0.000 1.044 96 T CA 1.063 63.090 62.100 -0.121 0.000 1.139 96 T CB -0.153 68.666 68.868 -0.081 0.000 0.867 96 T HN 0.275 nan 8.240 nan 0.000 0.454 97 K N 1.265 121.606 120.400 -0.098 0.000 2.969 97 K HA 0.317 4.638 4.320 0.001 0.000 0.222 97 K C 1.090 177.638 176.600 -0.087 0.000 1.172 97 K CA -0.235 56.009 56.287 -0.073 0.000 1.192 97 K CB -0.090 32.382 32.500 -0.046 0.000 1.111 97 K HN 0.230 nan 8.250 nan 0.000 0.457 98 I N 1.657 122.161 120.570 -0.111 0.000 2.264 98 I HA -0.306 3.864 4.170 0.001 0.000 0.248 98 I C 1.912 177.981 176.117 -0.079 0.000 1.111 98 I CA 1.411 62.641 61.300 -0.118 0.000 1.382 98 I CB 0.064 37.987 38.000 -0.129 0.000 1.060 98 I HN 0.326 nan 8.210 nan 0.000 0.418 99 A N -0.759 122.023 122.820 -0.063 0.000 1.969 99 A HA -0.236 4.084 4.320 0.001 0.000 0.218 99 A C 2.370 179.931 177.584 -0.038 0.000 1.169 99 A CA 1.871 53.880 52.037 -0.047 0.000 0.635 99 A CB -0.620 18.356 19.000 -0.041 0.000 0.810 99 A HN 0.610 nan 8.150 nan 0.000 0.445 100 E N -0.725 119.452 120.200 -0.038 0.000 2.102 100 E HA -0.110 4.241 4.350 0.001 0.000 0.190 100 E C 2.072 178.656 176.600 -0.026 0.000 0.971 100 E CA 1.435 57.818 56.400 -0.028 0.000 0.821 100 E CB 0.039 29.724 29.700 -0.025 0.000 0.777 100 E HN 0.684 nan 8.360 nan 0.000 0.460 101 T N -3.434 111.098 114.554 -0.036 0.000 3.031 101 T HA 0.193 4.543 4.350 0.001 0.000 0.254 101 T C 1.583 176.267 174.700 -0.028 0.000 1.060 101 T CA 0.785 62.868 62.100 -0.028 0.000 1.135 101 T CB 0.247 69.094 68.868 -0.036 0.000 0.896 101 T HN 0.305 nan 8.240 nan 0.000 0.472 102 G N 2.010 110.782 108.800 -0.047 0.000 2.187 102 G HA2 0.055 4.015 3.960 0.001 0.000 0.261 102 G HA3 0.055 4.015 3.960 0.001 0.000 0.261 102 G C 0.604 175.478 174.900 -0.042 0.000 1.000 102 G CA 0.502 45.576 45.100 -0.044 0.000 0.718 102 G HN 1.872 nan 8.290 nan 0.000 0.519 103 A N -1.401 121.376 122.820 -0.071 0.000 2.183 103 A HA 0.136 4.457 4.320 0.001 0.000 0.278 103 A C -0.709 176.944 177.584 0.116 0.000 1.404 103 A CA 0.993 52.996 52.037 -0.057 0.000 0.737 103 A CB -1.375 17.525 19.000 -0.167 0.000 1.172 103 A HN 1.071 nan 8.150 nan 0.000 0.338 104 P HA 0.287 nan 4.420 nan 0.000 0.270 104 P C 0.794 178.231 177.300 0.228 0.000 1.223 104 P CA -0.314 62.873 63.100 0.145 0.000 0.785 104 P CB 0.543 32.313 31.700 0.116 0.000 0.923 105 D N 0.605 121.109 120.400 0.173 0.000 2.116 105 D HA -0.173 4.468 4.640 0.001 0.000 0.193 105 D C 1.177 177.612 176.300 0.225 0.000 0.998 105 D CA 1.563 55.684 54.000 0.202 0.000 0.836 105 D CB -0.427 40.451 40.800 0.130 0.000 0.951 105 D HN 0.413 nan 8.370 nan 0.000 0.449 106 D N 0.227 120.729 120.400 0.170 0.000 2.104 106 D HA -0.106 4.534 4.640 0.001 0.000 0.194 106 D C 2.007 178.412 176.300 0.175 0.000 0.994 106 D CA 1.538 55.625 54.000 0.144 0.000 0.830 106 D CB -0.422 40.447 40.800 0.115 0.000 0.959 106 D HN 0.175 nan 8.370 nan 0.000 0.452 107 A N -0.002 122.965 122.820 0.245 0.000 1.933 107 A HA -0.162 4.159 4.320 0.001 0.000 0.218 107 A C 2.099 179.867 177.584 0.307 0.000 1.175 107 A CA 1.071 53.300 52.037 0.320 0.000 0.628 107 A CB -0.935 18.316 19.000 0.418 0.000 0.814 107 A HN 0.282 nan 8.150 nan 0.000 0.444 108 F N 0.964 121.017 119.950 0.172 0.000 2.113 108 F HA -0.102 4.425 4.527 0.001 0.000 0.297 108 F C 2.251 177.961 175.800 -0.150 0.000 1.103 108 F CA 1.938 59.849 58.000 -0.148 0.000 1.248 108 F CB -0.085 38.887 39.000 -0.045 0.000 0.999 108 F HN 0.231 nan 8.300 nan 0.000 0.475 109 E N -0.264 119.880 120.200 -0.094 0.000 2.106 109 E HA -0.147 4.204 4.350 0.001 0.000 0.192 109 E C 2.221 178.721 176.600 -0.167 0.000 0.984 109 E CA 1.710 58.007 56.400 -0.172 0.000 0.806 109 E CB -0.922 28.781 29.700 0.005 0.000 0.750 109 E HN 0.389 nan 8.360 nan 0.000 0.458 110 T N 2.155 116.675 114.554 -0.057 0.000 2.746 110 T HA -0.149 4.202 4.350 0.001 0.000 0.267 110 T C 1.965 176.677 174.700 0.020 0.000 1.039 110 T CA 0.963 63.075 62.100 0.020 0.000 1.142 110 T CB -0.288 68.632 68.868 0.087 0.000 0.866 110 T HN 0.030 nan 8.240 nan 0.000 0.444 111 L N 1.057 122.203 121.223 -0.129 0.000 2.046 111 L HA 0.022 4.362 4.340 0.001 0.000 0.208 111 L C 2.517 179.273 176.870 -0.190 0.000 1.077 111 L CA 1.683 56.422 54.840 -0.169 0.000 0.747 111 L CB -0.368 41.371 42.059 -0.533 0.000 0.896 111 L HN 0.039 nan 8.230 nan 0.000 0.432 112 R N -0.758 119.465 120.500 -0.462 0.000 2.152 112 R HA -0.105 4.236 4.340 0.001 0.000 0.232 112 R C 2.055 178.210 176.300 -0.242 0.000 1.117 112 R CA 1.042 56.892 56.100 -0.417 0.000 0.981 112 R CB -0.426 29.531 30.300 -0.572 0.000 0.870 112 R HN 0.533 nan 8.270 nan 0.000 0.451 113 A N -0.177 122.514 122.820 -0.215 0.000 2.121 113 A HA -0.119 4.201 4.320 0.001 0.000 0.218 113 A C 1.164 178.433 177.584 -0.524 0.000 1.154 113 A CA 1.045 52.893 52.037 -0.315 0.000 0.679 113 A CB -0.158 18.660 19.000 -0.303 0.000 0.795 113 A HN 0.354 nan 8.150 nan 0.000 0.458 114 H N -3.515 115.417 119.070 -0.230 0.000 3.241 114 H HA 0.321 4.877 4.556 0.001 0.000 0.260 114 H C -0.936 173.923 175.328 -0.781 0.000 1.084 114 H CA 0.032 55.806 56.048 -0.458 0.000 1.203 114 H CB 0.621 30.072 29.762 -0.519 0.000 1.524 114 H HN 0.445 nan 8.280 nan 0.000 0.521 115 F N 1.108 120.986 119.950 -0.121 0.000 2.588 115 F HA 0.261 4.789 4.527 0.001 0.000 0.310 115 F C 0.499 176.208 175.800 -0.151 0.000 1.082 115 F CA -1.094 56.818 58.000 -0.147 0.000 0.929 115 F CB 1.540 40.412 39.000 -0.212 0.000 1.254 115 F HN -0.165 nan 8.300 nan 0.000 0.455 116 S N 0.021 115.771 115.700 0.084 0.000 2.614 116 S HA 0.150 4.621 4.470 0.001 0.000 0.265 116 S C 0.472 175.081 174.600 0.015 0.000 1.303 116 S CA -0.548 57.665 58.200 0.022 0.000 1.000 116 S CB 0.920 64.136 63.200 0.027 0.000 0.935 116 S HN 0.597 nan 8.310 nan 0.000 0.551 117 D N 0.700 121.100 120.400 0.001 0.000 2.123 117 D HA -0.123 4.518 4.640 0.001 0.000 0.196 117 D C 1.780 178.094 176.300 0.024 0.000 0.992 117 D CA 1.664 55.672 54.000 0.013 0.000 0.833 117 D CB -0.392 40.427 40.800 0.032 0.000 0.954 117 D HN 0.874 nan 8.370 nan 0.000 0.455 118 E N 0.749 120.968 120.200 0.031 0.000 2.058 118 E HA -0.222 4.129 4.350 0.001 0.000 0.194 118 E C 1.737 178.362 176.600 0.041 0.000 0.997 118 E CA 1.095 57.519 56.400 0.040 0.000 0.801 118 E CB 0.073 29.799 29.700 0.043 0.000 0.746 118 E HN 0.304 nan 8.360 nan 0.000 0.450 119 E N 0.253 120.479 120.200 0.044 0.000 2.077 119 E HA -0.184 4.167 4.350 0.001 0.000 0.193 119 E C 2.217 178.777 176.600 -0.067 0.000 0.989 119 E CA 1.282 57.700 56.400 0.031 0.000 0.800 119 E CB -0.101 29.683 29.700 0.141 0.000 0.746 119 E HN 0.393 nan 8.360 nan 0.000 0.452 120 I N 0.531 121.053 120.570 -0.079 0.000 2.226 120 I HA -0.266 3.905 4.170 0.001 0.000 0.245 120 I C 2.280 178.386 176.117 -0.018 0.000 1.100 120 I CA 0.761 61.975 61.300 -0.144 0.000 1.374 120 I CB -0.193 37.708 38.000 -0.165 0.000 1.057 120 I HN 0.012 nan 8.210 nan 0.000 0.413 121 V N 0.914 120.846 119.914 0.029 0.000 2.295 121 V HA -0.286 3.835 4.120 0.001 0.000 0.246 121 V C 2.407 178.549 176.094 0.079 0.000 1.049 121 V CA 1.858 64.198 62.300 0.067 0.000 1.024 121 V CB -0.702 31.156 31.823 0.059 0.000 0.648 121 V HN 0.390 nan 8.190 nan 0.000 0.447 122 K N -0.175 120.270 120.400 0.074 0.000 2.063 122 K HA -0.137 4.184 4.320 0.001 0.000 0.208 122 K C 2.064 178.696 176.600 0.053 0.000 1.048 122 K CA 1.677 58.026 56.287 0.104 0.000 0.928 122 K CB -0.368 32.176 32.500 0.073 0.000 0.713 122 K HN 0.372 nan 8.250 nan 0.000 0.442 123 I N 0.923 121.481 120.570 -0.020 0.000 2.163 123 I HA -0.305 3.866 4.170 0.001 0.000 0.243 123 I C 2.145 178.299 176.117 0.063 0.000 1.085 123 I CA 1.447 62.717 61.300 -0.049 0.000 1.347 123 I CB -0.362 37.510 38.000 -0.213 0.000 1.044 123 I HN 0.209 nan 8.210 nan 0.000 0.408 124 T N -0.087 114.549 114.554 0.137 0.000 2.857 124 T HA -0.082 4.269 4.350 0.001 0.000 0.266 124 T C 1.975 176.728 174.700 0.089 0.000 1.048 124 T CA 0.942 63.153 62.100 0.185 0.000 1.139 124 T CB -0.181 68.868 68.868 0.302 0.000 0.874 124 T HN 0.095 nan 8.240 nan 0.000 0.455 125 V N 1.783 121.750 119.914 0.090 0.000 2.343 125 V HA -0.161 3.960 4.120 0.001 0.000 0.247 125 V C 2.890 179.032 176.094 0.079 0.000 1.051 125 V CA 1.661 64.010 62.300 0.080 0.000 1.036 125 V CB -1.154 30.740 31.823 0.119 0.000 0.654 125 V HN 0.524 nan 8.190 nan 0.000 0.451 126 A N -0.011 122.857 122.820 0.080 0.000 1.902 126 A HA -0.186 4.135 4.320 0.001 0.000 0.217 126 A C 2.164 179.770 177.584 0.037 0.000 1.181 126 A CA 1.955 54.027 52.037 0.059 0.000 0.623 126 A CB -0.549 18.468 19.000 0.028 0.000 0.818 126 A HN 0.512 nan 8.150 nan 0.000 0.443 127 I N -0.234 120.347 120.570 0.017 0.000 2.226 127 I HA -0.218 3.953 4.170 0.001 0.000 0.245 127 I C 2.707 178.814 176.117 -0.017 0.000 1.100 127 I CA 1.127 62.417 61.300 -0.016 0.000 1.374 127 I CB -0.652 37.313 38.000 -0.058 0.000 1.057 127 I HN 0.395 nan 8.210 nan 0.000 0.413 128 G N 0.551 109.343 108.800 -0.013 0.000 2.446 128 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 128 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 128 G C 1.874 176.757 174.900 -0.028 0.000 1.168 128 G CA 0.933 46.016 45.100 -0.029 0.000 0.771 128 G HN 0.498 nan 8.290 nan 0.000 0.551 129 A N 0.609 123.430 122.820 0.001 0.000 1.865 129 A HA -0.055 4.266 4.320 0.001 0.000 0.217 129 A C 2.391 180.015 177.584 0.066 0.000 1.191 129 A CA 1.818 53.854 52.037 -0.002 0.000 0.623 129 A CB -0.469 18.579 19.000 0.081 0.000 0.826 129 A HN 0.451 nan 8.150 nan 0.000 0.444 130 I N 0.505 121.161 120.570 0.143 0.000 2.315 130 I HA -0.191 3.980 4.170 0.001 0.000 0.248 130 I C 1.851 178.059 176.117 0.151 0.000 1.117 130 I CA 1.413 62.849 61.300 0.228 0.000 1.404 130 I CB -0.518 37.561 38.000 0.131 0.000 1.071 130 I HN 0.299 nan 8.210 nan 0.000 0.419 131 N N -0.224 118.507 118.700 0.050 0.000 2.205 131 N HA -0.159 4.582 4.740 0.001 0.000 0.186 131 N C 1.652 177.151 175.510 -0.018 0.000 1.015 131 N CA 1.908 54.963 53.050 0.010 0.000 0.862 131 N CB -0.124 38.345 38.487 -0.031 0.000 0.986 131 N HN 0.437 nan 8.380 nan 0.000 0.429 132 T N -0.212 114.303 114.554 -0.064 0.000 2.732 132 T HA -0.102 4.249 4.350 0.001 0.000 0.261 132 T C 1.541 176.167 174.700 -0.124 0.000 1.040 132 T CA 0.882 62.886 62.100 -0.160 0.000 1.145 132 T CB -0.411 68.287 68.868 -0.282 0.000 0.866 132 T HN 0.391 nan 8.240 nan 0.000 0.427 133 W N 2.107 123.402 121.300 -0.009 0.000 2.321 133 W HA -0.148 4.513 4.660 0.001 0.000 0.306 133 W C 2.410 178.931 176.519 0.004 0.000 1.217 133 W CA 0.332 57.690 57.345 0.022 0.000 1.257 133 W CB -0.411 29.126 29.460 0.128 0.000 1.145 133 W HN 0.209 nan 8.180 nan 0.000 0.509 134 N N 0.135 118.990 118.700 0.259 0.000 2.166 134 N HA -0.131 4.609 4.740 0.001 0.000 0.186 134 N C 1.547 177.074 175.510 0.028 0.000 1.019 134 N CA 1.408 54.549 53.050 0.152 0.000 0.856 134 N CB -0.654 37.901 38.487 0.114 0.000 0.993 134 N HN 0.259 nan 8.380 nan 0.000 0.426 135 R N 0.292 120.769 120.500 -0.039 0.000 2.092 135 R HA 0.104 4.444 4.340 0.001 0.000 0.231 135 R C 2.213 178.341 176.300 -0.286 0.000 1.119 135 R CA 0.694 56.710 56.100 -0.139 0.000 0.970 135 R CB -0.200 30.014 30.300 -0.143 0.000 0.864 135 R HN 0.231 nan 8.270 nan 0.000 0.440 136 I N 0.344 120.733 120.570 -0.302 0.000 2.202 136 I HA -0.241 3.930 4.170 0.001 0.000 0.242 136 I C 2.570 178.396 176.117 -0.486 0.000 1.091 136 I CA 1.300 62.269 61.300 -0.551 0.000 1.368 136 I CB -0.351 37.382 38.000 -0.444 0.000 1.058 136 I HN 0.177 nan 8.210 nan 0.000 0.410 137 A N 0.320 123.027 122.820 -0.189 0.000 1.873 137 A HA -0.127 4.194 4.320 0.001 0.000 0.215 137 A C 2.416 179.959 177.584 -0.068 0.000 1.186 137 A CA 1.664 53.630 52.037 -0.119 0.000 0.616 137 A CB -0.953 18.053 19.000 0.011 0.000 0.823 137 A HN 0.220 nan 8.150 nan 0.000 0.442 138 V N 0.017 119.903 119.914 -0.047 0.000 2.358 138 V HA -0.150 3.971 4.120 0.001 0.000 0.246 138 V C 2.834 178.879 176.094 -0.083 0.000 1.047 138 V CA 1.855 64.140 62.300 -0.025 0.000 1.035 138 V CB -1.497 30.321 31.823 -0.008 0.000 0.658 138 V HN 0.610 nan 8.190 nan 0.000 0.452 139 G N -0.444 108.216 108.800 -0.234 0.000 2.442 139 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 139 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 139 G C 1.097 175.894 174.900 -0.173 0.000 1.141 139 G CA 0.861 45.757 45.100 -0.340 0.000 0.763 139 G HN 0.521 nan 8.290 nan 0.000 0.554 140 F N 0.024 119.964 119.950 -0.018 0.000 2.653 140 F HA 0.428 4.956 4.527 0.002 0.000 0.304 140 F C 0.949 176.761 175.800 0.020 0.000 1.092 140 F CA -1.234 56.776 58.000 0.018 0.000 1.279 140 F CB 0.154 39.198 39.000 0.073 0.000 1.044 140 F HN -0.078 nan 8.300 nan 0.000 0.564 141 R N 0.171 120.756 120.500 0.141 0.000 3.416 141 R HA -0.176 4.165 4.340 0.001 0.000 0.263 141 R C -0.108 176.240 176.300 0.080 0.000 1.053 141 R CA 0.466 56.622 56.100 0.095 0.000 0.705 141 R CB -2.756 27.596 30.300 0.087 0.000 1.124 141 R HN 0.169 nan 8.270 nan 0.000 0.444 142 S N 1.690 117.409 115.700 0.031 0.000 2.552 142 S HA 0.077 4.548 4.470 0.001 0.000 0.289 142 S C 0.724 175.378 174.600 0.091 0.000 1.304 142 S CA -0.242 57.903 58.200 -0.092 0.000 1.063 142 S CB 0.911 63.726 63.200 -0.642 0.000 0.848 142 S HN 0.084 nan 8.310 nan 0.000 0.499 143 Q N 2.622 122.522 119.800 0.167 0.000 2.347 143 Q HA 0.242 4.582 4.340 0.001 0.000 0.262 143 Q C -0.163 176.026 176.000 0.315 0.000 0.980 143 Q CA -0.569 55.339 55.803 0.175 0.000 0.867 143 Q CB 1.224 29.988 28.738 0.043 0.000 1.242 143 Q HN 0.876 nan 8.270 nan 0.000 0.453 144 H N 0.728 119.987 119.070 0.315 0.000 2.607 144 H HA 0.488 5.044 4.556 0.001 0.000 0.367 144 H C -2.243 173.106 175.328 0.036 0.000 1.181 144 H CA -1.776 54.322 56.048 0.083 0.000 1.402 144 H CB -0.429 29.272 29.762 -0.102 0.000 1.474 144 H HN 0.241 nan 8.280 nan 0.000 0.596 145 P HA 0.113 nan 4.420 nan 0.000 0.271 145 P C -0.562 176.829 177.300 0.151 0.000 1.218 145 P CA -0.396 62.756 63.100 0.086 0.000 0.780 145 P CB 0.951 32.679 31.700 0.046 0.000 0.901 146 V N 0.000 119.950 119.914 0.061 0.000 2.409 146 V HA 0.000 4.121 4.120 0.001 0.000 0.244 146 V CA 0.000 62.342 62.300 0.070 0.000 1.235 146 V CB 0.000 31.839 31.823 0.026 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556