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 2bem_1_B DATA FIRST_RESID 28 DATA SEQUENCE HGYVESPASR AYQcKLQLNT QcGSVQYEPQ SVEGLKGFPQ AGPADGHIAS DATA SEQUENCE ADKSTFFELD QQTPTRWNKL NLKTGPNSFT WKLTARHSTT SWRYFITKPN DATA SEQUENCE WDASQPLTRA SFDLTPFcQF NDGGAIPAAQ VTHQcNIPAD RSGSHVILAV DATA SEQUENCE WDIADTANAF YQAIDVNLSK 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.327 175.328 -0.001 0.000 0.993 28 H CA 0.000 55.862 56.048 -0.310 0.000 1.023 28 H CB 0.000 29.836 29.762 0.123 0.000 1.292 29 G N 0.770 109.684 108.800 0.190 0.000 2.328 29 G HA2 0.470 4.430 3.960 -0.001 0.000 0.295 29 G HA3 0.470 4.430 3.960 -0.001 0.000 0.295 29 G C -2.207 172.958 174.900 0.441 0.000 1.413 29 G CA -0.627 44.617 45.100 0.239 0.000 0.817 29 G HN 0.606 nan 8.290 nan 0.000 0.546 30 Y N -2.312 118.150 120.300 0.270 0.000 2.625 30 Y HA 0.752 5.302 4.550 -0.000 0.000 0.338 30 Y C -0.577 175.134 175.900 -0.315 0.000 1.123 30 Y CA -1.692 56.413 58.100 0.008 0.000 1.046 30 Y CB 1.270 39.718 38.460 -0.021 0.000 1.299 30 Y HN 0.469 nan 8.280 nan 0.000 0.464 31 V N 2.153 121.787 119.914 -0.467 0.000 2.389 31 V HA 0.111 4.230 4.120 -0.001 0.000 0.264 31 V C 0.767 176.771 176.094 -0.150 0.000 1.049 31 V CA 0.107 62.073 62.300 -0.557 0.000 0.932 31 V CB 0.892 32.370 31.823 -0.576 0.000 1.011 31 V HN 1.036 nan 8.190 nan 0.000 0.475 32 E N 3.388 123.478 120.200 -0.183 0.000 2.340 32 E HA 0.049 4.399 4.350 -0.001 0.000 0.194 32 E C 0.686 177.250 176.600 -0.061 0.000 0.996 32 E CA 0.345 56.677 56.400 -0.113 0.000 0.869 32 E CB 0.462 30.055 29.700 -0.178 0.000 0.835 32 E HN 0.605 nan 8.360 nan 0.000 0.493 33 S N 1.257 116.891 115.700 -0.110 0.000 2.680 33 S HA 0.319 4.789 4.470 -0.001 0.000 0.262 33 S C -2.861 171.616 174.600 -0.205 0.000 1.138 33 S CA -1.538 56.589 58.200 -0.122 0.000 1.072 33 S CB 1.354 64.478 63.200 -0.127 0.000 1.097 33 S HN -0.030 nan 8.310 nan 0.000 0.468 34 P HA 0.272 nan 4.420 nan 0.000 0.276 34 P C -0.361 176.926 177.300 -0.021 0.000 1.230 34 P CA -0.236 62.792 63.100 -0.119 0.000 0.776 34 P CB 0.608 32.227 31.700 -0.136 0.000 0.888 35 A N 3.662 126.497 122.820 0.025 0.000 2.548 35 A HA 0.273 4.592 4.320 -0.001 0.000 0.247 35 A C 1.080 178.715 177.584 0.085 0.000 1.067 35 A CA 0.099 52.195 52.037 0.097 0.000 0.757 35 A CB -0.745 18.351 19.000 0.160 0.000 0.996 35 A HN 0.653 nan 8.150 nan 0.000 0.504 36 S N 2.650 118.400 115.700 0.083 0.000 2.608 36 S HA 0.182 4.652 4.470 -0.001 0.000 0.261 36 S C 1.325 175.932 174.600 0.012 0.000 1.314 36 S CA 0.237 58.460 58.200 0.038 0.000 0.992 36 S CB 0.617 63.821 63.200 0.006 0.000 0.935 36 S HN 0.836 nan 8.310 nan 0.000 0.564 37 R N 0.507 120.964 120.500 -0.072 0.000 2.083 37 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 37 R C 2.419 178.619 176.300 -0.167 0.000 1.137 37 R CA 1.592 57.580 56.100 -0.186 0.000 0.951 37 R CB -1.194 28.839 30.300 -0.444 0.000 0.851 37 R HN 0.847 nan 8.270 nan 0.000 0.434 38 A N -0.079 122.655 122.820 -0.142 0.000 1.902 38 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 38 A C 2.029 179.547 177.584 -0.110 0.000 1.181 38 A CA 1.349 53.302 52.037 -0.140 0.000 0.623 38 A CB -0.859 18.088 19.000 -0.088 0.000 0.818 38 A HN 0.598 nan 8.150 nan 0.000 0.443 39 Y N 0.505 120.686 120.300 -0.198 0.000 2.263 39 Y HA -0.142 4.407 4.550 -0.000 0.000 0.292 39 Y C 2.507 178.298 175.900 -0.181 0.000 1.130 39 Y CA 1.870 59.803 58.100 -0.279 0.000 1.179 39 Y CB -0.306 37.982 38.460 -0.286 0.000 0.998 39 Y HN 0.448 nan 8.280 nan 0.000 0.532 40 Q N -1.700 118.031 119.800 -0.115 0.000 2.224 40 Q HA -0.198 4.142 4.340 -0.001 0.000 0.203 40 Q C 2.403 178.312 176.000 -0.152 0.000 0.970 40 Q CA 1.358 57.083 55.803 -0.130 0.000 0.865 40 Q CB -0.345 28.386 28.738 -0.012 0.000 0.922 40 Q HN 0.483 nan 8.270 nan 0.000 0.445 41 c N 1.040 119.556 118.600 -0.140 0.000 2.432 41 c HA -0.113 4.456 4.570 -0.001 0.000 0.277 41 c C 2.612 176.550 174.090 -0.253 0.000 1.249 41 c CA 0.610 56.856 56.329 -0.138 0.000 1.725 41 c CB -0.697 41.735 42.510 -0.131 0.000 2.028 41 c HN 0.460 nan 8.230 nan 0.000 0.477 42 K N 0.949 121.133 120.400 -0.360 0.000 2.103 42 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 42 K C 1.609 177.974 176.600 -0.393 0.000 1.048 42 K CA 1.526 57.560 56.287 -0.422 0.000 0.930 42 K CB -0.396 31.786 32.500 -0.530 0.000 0.716 42 K HN 0.508 nan 8.250 nan 0.000 0.444 43 L N 0.875 121.833 121.223 -0.442 0.000 2.599 43 L HA 0.009 4.349 4.340 -0.001 0.000 0.230 43 L C 0.462 177.226 176.870 -0.177 0.000 1.141 43 L CA 0.375 55.028 54.840 -0.312 0.000 0.877 43 L CB -0.247 41.617 42.059 -0.325 0.000 1.009 43 L HN 0.285 nan 8.230 nan 0.000 0.447 44 Q N -1.579 118.124 119.800 -0.161 0.000 2.489 44 Q HA -0.244 4.095 4.340 -0.001 0.000 0.259 44 Q C 1.102 177.068 176.000 -0.057 0.000 0.934 44 Q CA 0.474 56.219 55.803 -0.096 0.000 1.131 44 Q CB -1.915 26.777 28.738 -0.076 0.000 1.472 44 Q HN 0.520 nan 8.270 nan 0.000 0.560 45 L N -0.597 120.592 121.223 -0.056 0.000 2.209 45 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 45 L C 0.812 177.700 176.870 0.029 0.000 1.094 45 L CA 0.855 55.687 54.840 -0.014 0.000 0.790 45 L CB 0.060 42.110 42.059 -0.014 0.000 0.932 45 L HN 0.222 nan 8.230 nan 0.000 0.447 46 N N -0.862 117.867 118.700 0.048 0.000 2.466 46 N HA 0.365 5.104 4.740 -0.001 0.000 0.294 46 N C -0.405 175.146 175.510 0.069 0.000 1.129 46 N CA -0.346 52.783 53.050 0.131 0.000 0.931 46 N CB 1.537 40.200 38.487 0.293 0.000 1.193 46 N HN -0.036 nan 8.380 nan 0.000 0.500 47 T N -1.926 112.660 114.554 0.053 0.000 2.907 47 T HA 0.318 4.667 4.350 -0.001 0.000 0.290 47 T C -0.404 174.303 174.700 0.011 0.000 1.066 47 T CA -0.756 61.351 62.100 0.011 0.000 1.012 47 T CB 1.534 70.392 68.868 -0.016 0.000 1.184 47 T HN 0.583 nan 8.240 nan 0.000 0.522 48 Q N -0.825 118.981 119.800 0.011 0.000 2.468 48 Q HA -0.195 4.145 4.340 -0.001 0.000 0.289 48 Q C 0.533 176.579 176.000 0.076 0.000 1.299 48 Q CA 0.423 56.241 55.803 0.024 0.000 0.838 48 Q CB -2.329 26.401 28.738 -0.013 0.000 1.195 48 Q HN 0.800 nan 8.270 nan 0.000 0.456 49 c N -1.021 117.630 118.600 0.085 0.000 2.634 49 c HA 0.364 4.934 4.570 -0.001 0.000 0.268 49 c C 1.670 175.814 174.090 0.090 0.000 1.322 49 c CA 0.319 56.724 56.329 0.128 0.000 1.737 49 c CB -0.863 41.684 42.510 0.061 0.000 1.976 49 c HN 1.007 nan 8.230 nan 0.000 0.547 50 G N 1.033 109.882 108.800 0.082 0.000 2.553 50 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.242 50 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.242 50 G C 0.898 175.882 174.900 0.139 0.000 1.277 50 G CA 0.111 45.291 45.100 0.133 0.000 0.910 50 G HN 0.253 nan 8.290 nan 0.000 0.576 51 S N -0.926 114.916 115.700 0.237 0.000 2.387 51 S HA -0.152 4.318 4.470 -0.001 0.000 0.230 51 S C 2.474 177.196 174.600 0.204 0.000 1.035 51 S CA 2.034 60.448 58.200 0.356 0.000 1.014 51 S CB -0.416 63.039 63.200 0.426 0.000 0.836 51 S HN 1.521 nan 8.310 nan 0.000 0.466 52 V N 3.005 122.833 119.914 -0.143 0.000 2.720 52 V HA -0.230 3.889 4.120 -0.001 0.000 0.256 52 V C 2.474 178.374 176.094 -0.322 0.000 1.082 52 V CA 2.147 64.104 62.300 -0.572 0.000 1.101 52 V CB -0.755 30.451 31.823 -1.029 0.000 0.693 52 V HN 0.733 nan 8.190 nan 0.000 0.479 53 Q N -1.256 118.333 119.800 -0.352 0.000 2.291 53 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 53 Q C 1.401 177.091 176.000 -0.518 0.000 0.976 53 Q CA 2.129 57.637 55.803 -0.491 0.000 0.875 53 Q CB -0.493 27.862 28.738 -0.638 0.000 0.927 53 Q HN 0.739 nan 8.270 nan 0.000 0.450 54 Y N 1.445 121.739 120.300 -0.010 0.000 2.485 54 Y HA 0.227 4.776 4.550 -0.001 0.000 0.260 54 Y C -0.201 175.748 175.900 0.081 0.000 1.173 54 Y CA -0.044 58.077 58.100 0.035 0.000 1.252 54 Y CB 0.597 39.092 38.460 0.059 0.000 1.123 54 Y HN 0.370 nan 8.280 nan 0.000 0.524 55 E N -1.301 118.997 120.200 0.164 0.000 3.152 55 E HA 0.133 4.483 4.350 -0.001 0.000 0.320 55 E C -2.738 173.973 176.600 0.186 0.000 1.108 55 E CA -1.058 55.486 56.400 0.241 0.000 1.032 55 E CB 0.352 30.276 29.700 0.374 0.000 1.351 55 E HN -0.028 nan 8.360 nan 0.000 0.391 56 P HA -0.224 nan 4.420 nan 0.000 0.230 56 P C 1.156 178.624 177.300 0.280 0.000 1.158 56 P CA 0.981 64.113 63.100 0.052 0.000 0.769 56 P CB 0.280 31.943 31.700 -0.063 0.000 0.807 57 Q N -0.282 119.769 119.800 0.418 0.000 2.444 57 Q HA 0.074 4.413 4.340 -0.001 0.000 0.206 57 Q C 0.507 176.845 176.000 0.562 0.000 0.948 57 Q CA 0.817 56.955 55.803 0.559 0.000 0.946 57 Q CB -0.515 28.547 28.738 0.539 0.000 1.027 57 Q HN 0.087 nan 8.270 nan 0.000 0.513 58 S N 0.685 116.738 115.700 0.589 0.000 2.624 58 S HA 0.261 4.731 4.470 -0.001 0.000 0.246 58 S C -0.193 174.795 174.600 0.648 0.000 1.072 58 S CA -0.471 58.110 58.200 0.634 0.000 1.045 58 S CB 0.807 64.372 63.200 0.607 0.000 0.851 58 S HN 0.127 nan 8.310 nan 0.000 0.480 59 V N 2.802 123.121 119.914 0.676 0.000 2.223 59 V HA 0.259 4.379 4.120 -0.001 0.000 0.249 59 V C 0.340 176.610 176.094 0.293 0.000 1.233 59 V CA -0.054 62.601 62.300 0.592 0.000 1.131 59 V CB -0.248 31.867 31.823 0.487 0.000 1.298 59 V HN 0.448 nan 8.190 nan 0.000 0.498 60 E N 2.421 122.608 120.200 -0.021 0.000 2.199 60 E HA 0.716 5.066 4.350 -0.001 0.000 0.269 60 E C 0.127 176.584 176.600 -0.239 0.000 0.899 60 E CA -0.251 55.847 56.400 -0.503 0.000 0.772 60 E CB 2.203 31.423 29.700 -0.800 0.000 1.155 60 E HN 0.591 nan 8.360 nan 0.000 0.408 61 G N 2.946 111.646 108.800 -0.168 0.000 2.947 61 G HA2 0.359 4.319 3.960 -0.001 0.000 0.293 61 G HA3 0.359 4.319 3.960 -0.001 0.000 0.293 61 G C -1.071 173.792 174.900 -0.062 0.000 1.243 61 G CA -0.837 44.202 45.100 -0.102 0.000 0.802 61 G HN 0.476 nan 8.290 nan 0.000 0.560 62 L N 1.222 122.428 121.223 -0.027 0.000 2.417 62 L HA 0.337 4.677 4.340 -0.001 0.000 0.268 62 L C 1.077 177.999 176.870 0.087 0.000 1.158 62 L CA -0.609 54.226 54.840 -0.009 0.000 0.819 62 L CB 1.192 43.243 42.059 -0.014 0.000 1.112 62 L HN 0.712 nan 8.230 nan 0.000 0.458 63 K N 0.710 121.123 120.400 0.020 0.000 2.362 63 K HA 0.575 4.895 4.320 -0.001 0.000 0.245 63 K C 0.697 177.343 176.600 0.078 0.000 1.040 63 K CA -0.037 56.273 56.287 0.037 0.000 0.961 63 K CB 0.668 33.125 32.500 -0.072 0.000 1.252 63 K HN 0.671 nan 8.250 nan 0.000 0.503 64 G N -0.128 108.721 108.800 0.081 0.000 2.132 64 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.234 64 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.234 64 G C -0.304 174.676 174.900 0.133 0.000 0.989 64 G CA 0.093 45.241 45.100 0.080 0.000 0.676 64 G HN 0.611 nan 8.290 nan 0.000 0.522 65 F N 2.160 122.140 119.950 0.050 0.000 2.553 65 F HA 0.461 4.988 4.527 -0.000 0.000 0.356 65 F C -0.191 175.611 175.800 0.003 0.000 1.142 65 F CA -0.810 57.203 58.000 0.022 0.000 1.322 65 F CB 1.028 40.078 39.000 0.083 0.000 1.126 65 F HN -0.030 nan 8.300 nan 0.000 0.599 66 P HA -0.028 nan 4.420 nan 0.000 0.245 66 P C 0.555 177.590 177.300 -0.442 0.000 1.203 66 P CA 0.758 63.160 63.100 -1.163 0.000 0.792 66 P CB 0.300 31.274 31.700 -1.210 0.000 0.997 67 Q N 0.380 120.047 119.800 -0.222 0.000 2.170 67 Q HA 0.057 4.397 4.340 -0.001 0.000 0.203 67 Q C 1.378 177.333 176.000 -0.075 0.000 0.976 67 Q CA 1.391 57.123 55.803 -0.119 0.000 0.858 67 Q CB -0.530 28.167 28.738 -0.068 0.000 0.907 67 Q HN 0.289 nan 8.270 nan 0.000 0.433 68 A N -1.541 121.256 122.820 -0.039 0.000 2.726 68 A HA 0.858 5.178 4.320 -0.001 0.000 0.248 68 A C 0.218 177.840 177.584 0.063 0.000 1.249 68 A CA -0.159 51.880 52.037 0.004 0.000 0.846 68 A CB 0.604 19.612 19.000 0.013 0.000 1.391 68 A HN 0.370 nan 8.150 nan 0.000 0.497 69 G N -1.631 107.213 108.800 0.073 0.000 2.549 69 G HA2 0.176 4.135 3.960 -0.001 0.000 0.404 69 G HA3 0.176 4.135 3.960 -0.001 0.000 0.404 69 G C -3.079 171.831 174.900 0.016 0.000 1.292 69 G CA -0.364 44.799 45.100 0.105 0.000 0.935 69 G HN 0.912 nan 8.290 nan 0.000 0.512 70 P HA 0.465 nan 4.420 nan 0.000 0.267 70 P C 0.511 177.809 177.300 -0.004 0.000 1.200 70 P CA 0.740 63.770 63.100 -0.118 0.000 0.772 70 P CB 0.392 31.895 31.700 -0.327 0.000 0.855 71 A N 2.748 125.591 122.820 0.040 0.000 2.466 71 A HA 0.055 4.375 4.320 -0.001 0.000 0.238 71 A C 0.325 177.939 177.584 0.050 0.000 1.074 71 A CA -0.104 51.970 52.037 0.063 0.000 0.774 71 A CB -0.422 18.643 19.000 0.110 0.000 1.015 71 A HN 0.503 nan 8.150 nan 0.000 0.498 72 D N 0.289 120.709 120.400 0.033 0.000 2.506 72 D HA 0.347 4.986 4.640 -0.001 0.000 0.234 72 D C 1.445 177.690 176.300 -0.090 0.000 1.143 72 D CA 2.042 56.052 54.000 0.017 0.000 0.871 72 D CB 0.534 41.343 40.800 0.016 0.000 1.190 72 D HN 1.133 nan 8.370 nan 0.000 0.459 73 G N 2.139 110.871 108.800 -0.115 0.000 2.205 73 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.261 73 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.261 73 G C 0.557 175.108 174.900 -0.581 0.000 0.980 73 G CA 0.137 45.048 45.100 -0.315 0.000 0.632 73 G HN 0.652 nan 8.290 nan 0.000 0.533 74 H N -0.672 118.344 119.070 -0.089 0.000 2.651 74 H HA 0.402 4.958 4.556 -0.001 0.000 0.241 74 H C 1.859 177.142 175.328 -0.076 0.000 1.225 74 H CA -0.144 55.833 56.048 -0.120 0.000 0.942 74 H CB -0.024 29.625 29.762 -0.189 0.000 1.996 74 H HN 0.401 nan 8.280 nan 0.000 0.600 75 I N 0.178 120.750 120.570 0.003 0.000 2.339 75 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 75 I C 2.522 178.584 176.117 -0.092 0.000 1.096 75 I CA 1.019 62.245 61.300 -0.123 0.000 1.408 75 I CB 0.067 38.036 38.000 -0.051 0.000 1.092 75 I HN 0.205 nan 8.210 nan 0.000 0.423 76 A N 0.605 123.446 122.820 0.035 0.000 2.019 76 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 76 A C 2.330 179.990 177.584 0.126 0.000 1.164 76 A CA 1.987 54.062 52.037 0.063 0.000 0.644 76 A CB -0.630 18.391 19.000 0.035 0.000 0.805 76 A HN 0.520 nan 8.150 nan 0.000 0.449 77 S N -1.973 113.846 115.700 0.198 0.000 2.575 77 S HA 0.448 4.918 4.470 -0.001 0.000 0.215 77 S C 1.091 175.850 174.600 0.266 0.000 0.966 77 S CA 0.987 59.394 58.200 0.345 0.000 0.911 77 S CB -0.190 63.328 63.200 0.530 0.000 0.780 77 S HN 1.933 nan 8.310 nan 0.000 0.514 78 A N 1.445 124.301 122.820 0.060 0.000 2.826 78 A HA -0.203 4.117 4.320 -0.001 0.000 0.274 78 A C 0.713 178.267 177.584 -0.050 0.000 1.443 78 A CA 0.948 52.904 52.037 -0.136 0.000 0.833 78 A CB -2.475 16.539 19.000 0.023 0.000 1.023 78 A HN 0.644 nan 8.150 nan 0.000 0.600 79 D N -2.091 118.366 120.400 0.096 0.000 2.870 79 D HA -0.173 4.467 4.640 -0.001 0.000 0.228 79 D C -0.001 176.359 176.300 0.099 0.000 1.147 79 D CA 2.048 56.149 54.000 0.168 0.000 0.757 79 D CB -0.904 39.919 40.800 0.038 0.000 1.091 79 D HN 1.081 nan 8.370 nan 0.000 0.429 80 K N -0.043 120.383 120.400 0.045 0.000 2.293 80 K HA 0.363 4.682 4.320 -0.001 0.000 0.267 80 K C 1.545 177.836 176.600 -0.515 0.000 1.010 80 K CA 0.126 56.261 56.287 -0.254 0.000 0.875 80 K CB 0.746 32.989 32.500 -0.430 0.000 1.106 80 K HN 0.004 nan 8.250 nan 0.000 0.450 81 S N 1.822 117.009 115.700 -0.855 0.000 2.400 81 S HA -0.187 4.283 4.470 -0.001 0.000 0.232 81 S C 1.624 175.771 174.600 -0.756 0.000 1.025 81 S CA 1.842 59.134 58.200 -1.512 0.000 0.993 81 S CB -0.699 61.917 63.200 -0.974 0.000 0.808 81 S HN 0.803 nan 8.310 nan 0.000 0.478 82 T N -2.150 112.181 114.554 -0.371 0.000 3.072 82 T HA 0.140 4.490 4.350 -0.001 0.000 0.266 82 T C 0.794 175.673 174.700 0.298 0.000 1.127 82 T CA 0.331 62.398 62.100 -0.055 0.000 1.107 82 T CB -0.513 68.339 68.868 -0.025 0.000 0.910 82 T HN 0.355 nan 8.240 nan 0.000 0.513 83 F N -0.113 119.818 119.950 -0.033 0.000 2.639 83 F HA 0.474 5.001 4.527 -0.000 0.000 0.302 83 F C 0.852 176.821 175.800 0.282 0.000 1.097 83 F CA -2.452 55.618 58.000 0.117 0.000 1.294 83 F CB -0.572 38.501 39.000 0.122 0.000 1.027 83 F HN 0.088 nan 8.300 nan 0.000 0.550 84 F N 0.974 121.084 119.950 0.266 0.000 2.408 84 F HA -0.109 4.418 4.527 -0.001 0.000 0.300 84 F C 1.870 177.820 175.800 0.250 0.000 1.090 84 F CA 0.599 58.745 58.000 0.242 0.000 1.427 84 F CB -1.019 38.092 39.000 0.186 0.000 1.070 84 F HN 0.073 nan 8.300 nan 0.000 0.549 85 E N 0.256 120.704 120.200 0.412 0.000 2.160 85 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 85 E C 2.265 179.140 176.600 0.458 0.000 0.991 85 E CA 0.731 57.343 56.400 0.353 0.000 0.810 85 E CB -0.483 29.387 29.700 0.284 0.000 0.742 85 E HN 0.358 nan 8.360 nan 0.000 0.466 86 L N 0.842 122.289 121.223 0.373 0.000 2.362 86 L HA -0.144 4.196 4.340 -0.001 0.000 0.219 86 L C 1.070 178.124 176.870 0.306 0.000 1.134 86 L CA 0.707 55.690 54.840 0.238 0.000 0.807 86 L CB -0.172 41.912 42.059 0.042 0.000 0.927 86 L HN 0.094 nan 8.230 nan 0.000 0.447 87 D N -0.487 120.109 120.400 0.327 0.000 2.355 87 D HA -0.026 4.614 4.640 -0.001 0.000 0.218 87 D C 0.752 177.205 176.300 0.254 0.000 1.004 87 D CA 0.290 54.426 54.000 0.226 0.000 0.880 87 D CB 0.053 40.914 40.800 0.103 0.000 0.911 87 D HN 0.418 nan 8.370 nan 0.000 0.528 88 Q N 0.561 120.577 119.800 0.360 0.000 2.386 88 Q HA 0.158 4.498 4.340 -0.001 0.000 0.282 88 Q C -0.085 176.134 176.000 0.365 0.000 1.050 88 Q CA 0.624 56.582 55.803 0.259 0.000 0.918 88 Q CB 0.551 29.376 28.738 0.145 0.000 1.266 88 Q HN -0.120 nan 8.270 nan 0.000 0.423 89 Q N 1.209 121.121 119.800 0.188 0.000 2.334 89 Q HA 0.333 4.672 4.340 -0.001 0.000 0.249 89 Q C -1.705 174.328 176.000 0.055 0.000 0.909 89 Q CA -0.274 55.668 55.803 0.232 0.000 0.823 89 Q CB 1.757 30.656 28.738 0.269 0.000 1.353 89 Q HN 0.725 nan 8.270 nan 0.000 0.433 90 T N 0.362 114.907 114.554 -0.016 0.000 2.841 90 T HA 0.626 4.976 4.350 -0.001 0.000 0.296 90 T C -2.244 172.411 174.700 -0.074 0.000 1.166 90 T CA -1.793 60.260 62.100 -0.078 0.000 1.007 90 T CB 1.523 70.322 68.868 -0.115 0.000 1.253 90 T HN 0.250 nan 8.240 nan 0.000 0.511 91 P HA 0.001 nan 4.420 nan 0.000 0.219 91 P C 1.195 178.469 177.300 -0.043 0.000 1.146 91 P CA 1.325 64.370 63.100 -0.092 0.000 0.808 91 P CB -0.040 31.588 31.700 -0.120 0.000 0.779 92 T N -5.350 109.161 114.554 -0.071 0.000 3.085 92 T HA 0.257 4.606 4.350 -0.001 0.000 0.264 92 T C 1.572 176.194 174.700 -0.129 0.000 1.019 92 T CA -0.369 61.691 62.100 -0.067 0.000 0.910 92 T CB -0.078 68.746 68.868 -0.073 0.000 1.059 92 T HN -0.168 nan 8.240 nan 0.000 0.542 93 R N 0.820 121.181 120.500 -0.231 0.000 2.096 93 R HA 0.138 4.478 4.340 -0.001 0.000 0.235 93 R C -0.391 175.531 176.300 -0.629 0.000 1.127 93 R CA 0.898 56.665 56.100 -0.555 0.000 0.968 93 R CB -0.181 29.593 30.300 -0.877 0.000 0.861 93 R HN 0.622 nan 8.270 nan 0.000 0.440 94 W N -0.061 121.266 121.300 0.045 0.000 2.689 94 W HA 0.430 5.089 4.660 -0.000 0.000 0.340 94 W C -0.266 176.280 176.519 0.045 0.000 1.060 94 W CA -1.283 56.091 57.345 0.048 0.000 1.218 94 W CB 0.715 30.220 29.460 0.075 0.000 1.410 94 W HN -0.090 nan 8.180 nan 0.000 0.528 95 N N 2.667 121.555 118.700 0.315 0.000 2.442 95 N HA 0.113 4.853 4.740 -0.001 0.000 0.265 95 N C -0.815 174.799 175.510 0.174 0.000 1.138 95 N CA 0.154 53.312 53.050 0.180 0.000 0.956 95 N CB 0.533 39.099 38.487 0.132 0.000 1.067 95 N HN 0.429 nan 8.380 nan 0.000 0.474 96 K N 3.099 123.585 120.400 0.143 0.000 2.159 96 K HA 0.350 4.669 4.320 -0.001 0.000 0.266 96 K C -0.527 176.131 176.600 0.096 0.000 0.975 96 K CA -0.649 55.718 56.287 0.134 0.000 0.865 96 K CB 1.697 34.281 32.500 0.139 0.000 1.087 96 K HN 0.399 nan 8.250 nan 0.000 0.446 97 L N 2.922 124.198 121.223 0.089 0.000 2.331 97 L HA 0.172 4.512 4.340 -0.001 0.000 0.278 97 L C 0.063 176.968 176.870 0.058 0.000 1.106 97 L CA -0.486 54.389 54.840 0.060 0.000 0.824 97 L CB 0.302 42.388 42.059 0.044 0.000 1.142 97 L HN 0.460 nan 8.230 nan 0.000 0.443 98 N N 4.978 123.703 118.700 0.042 0.000 2.411 98 N HA 0.482 5.222 4.740 -0.001 0.000 0.259 98 N C -0.736 174.788 175.510 0.023 0.000 1.103 98 N CA 0.036 53.110 53.050 0.039 0.000 0.954 98 N CB 0.885 39.391 38.487 0.030 0.000 1.085 98 N HN 0.419 nan 8.380 nan 0.000 0.485 99 L N 1.113 122.354 121.223 0.029 0.000 2.327 99 L HA 0.516 4.856 4.340 -0.001 0.000 0.258 99 L C 0.305 177.183 176.870 0.013 0.000 1.024 99 L CA -0.935 53.910 54.840 0.008 0.000 0.825 99 L CB 2.080 44.141 42.059 0.003 0.000 1.386 99 L HN 0.180 nan 8.230 nan 0.000 0.417 100 K N -0.087 120.312 120.400 -0.001 0.000 2.123 100 K HA 0.471 4.791 4.320 -0.001 0.000 0.248 100 K C -0.188 176.408 176.600 -0.006 0.000 0.969 100 K CA -0.644 55.644 56.287 0.000 0.000 0.882 100 K CB 1.761 34.258 32.500 -0.004 0.000 1.080 100 K HN 0.703 nan 8.250 nan 0.000 0.441 101 T N -1.293 113.254 114.554 -0.011 0.000 2.698 101 T HA 0.493 4.842 4.350 -0.001 0.000 0.295 101 T C 0.876 175.566 174.700 -0.016 0.000 1.007 101 T CA 0.031 62.112 62.100 -0.031 0.000 0.980 101 T CB 0.661 69.502 68.868 -0.045 0.000 1.036 101 T HN 0.860 nan 8.240 nan 0.000 0.526 102 G N 0.787 109.577 108.800 -0.017 0.000 2.527 102 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.227 102 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.227 102 G C -2.929 171.990 174.900 0.032 0.000 1.291 102 G CA -0.651 44.453 45.100 0.007 0.000 0.904 102 G HN 0.887 nan 8.290 nan 0.000 0.577 103 P HA 0.235 nan 4.420 nan 0.000 0.263 103 P C -0.240 177.077 177.300 0.027 0.000 1.195 103 P CA 0.446 63.572 63.100 0.043 0.000 0.762 103 P CB 0.326 32.041 31.700 0.024 0.000 0.799 104 N N 0.705 119.439 118.700 0.056 0.000 2.484 104 N HA 0.348 5.088 4.740 -0.001 0.000 0.269 104 N C -1.176 174.305 175.510 -0.050 0.000 1.237 104 N CA -0.508 52.519 53.050 -0.039 0.000 0.838 104 N CB 2.151 40.614 38.487 -0.039 0.000 1.593 104 N HN 0.310 nan 8.380 nan 0.000 0.485 105 S N 0.218 115.774 115.700 -0.241 0.000 2.532 105 S HA 0.774 5.244 4.470 -0.001 0.000 0.301 105 S C -1.192 173.116 174.600 -0.485 0.000 1.083 105 S CA -0.591 57.496 58.200 -0.189 0.000 1.025 105 S CB 1.006 64.117 63.200 -0.149 0.000 1.056 105 S HN 0.341 nan 8.310 nan 0.000 0.494 106 F N 0.732 120.590 119.950 -0.154 0.000 2.477 106 F HA 0.522 5.049 4.527 -0.000 0.000 0.335 106 F C 0.339 176.058 175.800 -0.134 0.000 1.130 106 F CA -0.405 57.519 58.000 -0.127 0.000 0.948 106 F CB 2.502 41.404 39.000 -0.163 0.000 1.154 106 F HN 0.566 nan 8.300 nan 0.000 0.439 107 T N 2.487 117.005 114.554 -0.061 0.000 2.812 107 T HA 0.332 4.681 4.350 -0.001 0.000 0.282 107 T C -1.140 173.482 174.700 -0.129 0.000 0.990 107 T CA -0.559 61.462 62.100 -0.133 0.000 0.960 107 T CB 0.599 69.360 68.868 -0.179 0.000 0.948 107 T HN 0.333 nan 8.240 nan 0.000 0.438 108 W N 2.382 123.461 121.300 -0.368 0.000 2.512 108 W HA 0.572 5.232 4.660 -0.000 0.000 0.335 108 W C 0.418 176.646 176.519 -0.485 0.000 1.088 108 W CA -0.819 56.287 57.345 -0.398 0.000 1.236 108 W CB 0.925 30.108 29.460 -0.462 0.000 1.307 108 W HN 0.366 nan 8.180 nan 0.000 0.567 109 K N 3.790 123.959 120.400 -0.386 0.000 2.307 109 K HA 0.531 4.851 4.320 -0.001 0.000 0.263 109 K C -1.176 175.152 176.600 -0.455 0.000 0.973 109 K CA -0.416 55.580 56.287 -0.485 0.000 0.846 109 K CB 0.538 32.613 32.500 -0.709 0.000 1.100 109 K HN 0.513 nan 8.250 nan 0.000 0.438 110 L N 3.839 124.909 121.223 -0.256 0.000 2.317 110 L HA 0.335 4.675 4.340 -0.001 0.000 0.281 110 L C 1.415 178.242 176.870 -0.070 0.000 1.024 110 L CA -0.695 54.057 54.840 -0.146 0.000 0.810 110 L CB 1.783 43.749 42.059 -0.155 0.000 1.240 110 L HN 0.826 nan 8.230 nan 0.000 0.427 111 T N -1.701 112.866 114.554 0.022 0.000 3.057 111 T HA 0.350 4.699 4.350 -0.001 0.000 0.254 111 T C 0.468 175.172 174.700 0.006 0.000 1.094 111 T CA 0.247 62.380 62.100 0.054 0.000 1.088 111 T CB 0.378 69.334 68.868 0.145 0.000 0.934 111 T HN 0.593 nan 8.240 nan 0.000 0.497 112 A N 1.181 123.972 122.820 -0.049 0.000 2.437 112 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 112 A C -0.624 176.765 177.584 -0.325 0.000 1.038 112 A CA -1.088 50.829 52.037 -0.201 0.000 0.708 112 A CB 1.166 20.014 19.000 -0.254 0.000 1.251 112 A HN 0.314 nan 8.150 nan 0.000 0.409 113 R N 3.109 123.500 120.500 -0.182 0.000 2.408 113 R HA 0.306 4.646 4.340 -0.001 0.000 0.308 113 R C -0.825 175.500 176.300 0.042 0.000 1.210 113 R CA -0.457 55.621 56.100 -0.037 0.000 1.115 113 R CB 0.127 30.428 30.300 0.002 0.000 1.127 113 R HN 0.688 nan 8.270 nan 0.000 0.523 114 H N 0.400 119.639 119.070 0.282 0.000 2.481 114 H HA 0.052 4.608 4.556 -0.000 0.000 0.339 114 H C 0.442 175.856 175.328 0.144 0.000 1.131 114 H CA -0.613 55.518 56.048 0.137 0.000 1.301 114 H CB 1.620 31.357 29.762 -0.042 0.000 1.476 114 H HN 0.356 nan 8.280 nan 0.000 0.529 115 S N 1.747 117.565 115.700 0.195 0.000 2.575 115 S HA 0.019 4.489 4.470 -0.001 0.000 0.295 115 S C -0.179 174.468 174.600 0.078 0.000 1.267 115 S CA -0.006 58.261 58.200 0.112 0.000 1.074 115 S CB -0.228 63.004 63.200 0.053 0.000 0.829 115 S HN 0.604 nan 8.310 nan 0.000 0.497 116 T N 5.412 120.019 114.554 0.089 0.000 2.807 116 T HA 0.336 4.686 4.350 -0.001 0.000 0.279 116 T C 1.175 175.849 174.700 -0.044 0.000 0.993 116 T CA -0.672 61.443 62.100 0.025 0.000 0.970 116 T CB 1.722 70.649 68.868 0.099 0.000 0.950 116 T HN 0.672 nan 8.240 nan 0.000 0.441 117 T N 2.322 116.805 114.554 -0.119 0.000 2.814 117 T HA 0.123 4.473 4.350 -0.001 0.000 0.254 117 T C 0.921 175.559 174.700 -0.102 0.000 1.037 117 T CA 0.656 62.701 62.100 -0.091 0.000 1.143 117 T CB 0.064 68.871 68.868 -0.102 0.000 0.866 117 T HN 0.787 nan 8.240 nan 0.000 0.431 118 S N -1.123 114.450 115.700 -0.212 0.000 2.587 118 S HA 0.587 5.057 4.470 -0.001 0.000 0.269 118 S C -2.466 171.891 174.600 -0.404 0.000 1.154 118 S CA -1.296 56.792 58.200 -0.187 0.000 0.824 118 S CB 0.910 64.061 63.200 -0.082 0.000 1.118 118 S HN 0.400 nan 8.310 nan 0.000 0.462 119 W N 0.615 121.849 121.300 -0.109 0.000 2.619 119 W HA 0.737 5.397 4.660 -0.000 0.000 0.327 119 W C 0.229 176.567 176.519 -0.303 0.000 1.027 119 W CA -0.581 56.607 57.345 -0.263 0.000 1.233 119 W CB 1.688 30.880 29.460 -0.445 0.000 1.370 119 W HN 0.574 nan 8.180 nan 0.000 0.453 120 R N 1.866 122.228 120.500 -0.229 0.000 2.744 120 R HA 0.602 4.942 4.340 -0.001 0.000 0.279 120 R C -1.724 174.172 176.300 -0.674 0.000 0.977 120 R CA -1.320 54.554 56.100 -0.377 0.000 0.906 120 R CB 2.435 32.549 30.300 -0.309 0.000 1.197 120 R HN 0.408 nan 8.270 nan 0.000 0.463 121 Y N 1.620 121.530 120.300 -0.649 0.000 2.338 121 Y HA 0.426 4.976 4.550 -0.001 0.000 0.333 121 Y C -0.665 174.728 175.900 -0.846 0.000 0.968 121 Y CA -0.650 57.017 58.100 -0.721 0.000 1.123 121 Y CB 1.226 38.964 38.460 -1.203 0.000 1.165 121 Y HN 0.386 nan 8.280 nan 0.000 0.452 122 F N 3.751 123.675 119.950 -0.044 0.000 2.507 122 F HA 0.689 5.215 4.527 -0.001 0.000 0.327 122 F C -0.196 175.899 175.800 0.492 0.000 1.068 122 F CA -1.059 57.056 58.000 0.193 0.000 0.965 122 F CB 1.774 40.760 39.000 -0.025 0.000 1.192 122 F HN 0.314 nan 8.300 nan 0.000 0.476 123 I N 0.739 121.753 120.570 0.740 0.000 2.730 123 I HA 0.395 4.565 4.170 -0.001 0.000 0.298 123 I C -0.300 176.048 176.117 0.385 0.000 1.089 123 I CA -0.609 60.983 61.300 0.487 0.000 1.041 123 I CB 2.125 40.178 38.000 0.087 0.000 1.235 123 I HN 0.751 nan 8.210 nan 0.000 0.423 124 T N 2.904 117.471 114.554 0.023 0.000 2.906 124 T HA 0.124 4.474 4.350 -0.001 0.000 0.320 124 T C 0.150 174.798 174.700 -0.087 0.000 1.088 124 T CA -0.393 61.464 62.100 -0.405 0.000 1.120 124 T CB 0.205 68.269 68.868 -1.341 0.000 1.000 124 T HN 0.533 nan 8.240 nan 0.000 0.550 125 K N 2.609 123.016 120.400 0.012 0.000 2.276 125 K HA 0.130 4.449 4.320 -0.001 0.000 0.259 125 K C -1.259 175.502 176.600 0.269 0.000 1.001 125 K CA -1.643 54.726 56.287 0.137 0.000 0.927 125 K CB 0.270 32.866 32.500 0.160 0.000 0.969 125 K HN 0.434 nan 8.250 nan 0.000 0.490 126 P HA -0.182 nan 4.420 nan 0.000 0.218 126 P C 0.155 177.680 177.300 0.374 0.000 1.148 126 P CA 1.517 64.787 63.100 0.284 0.000 0.822 126 P CB 0.025 31.802 31.700 0.129 0.000 0.784 127 N N -1.060 117.804 118.700 0.273 0.000 2.279 127 N HA -0.023 4.716 4.740 -0.001 0.000 0.226 127 N C 0.556 176.184 175.510 0.197 0.000 1.126 127 N CA -0.572 52.592 53.050 0.190 0.000 0.846 127 N CB -0.799 37.756 38.487 0.113 0.000 1.050 127 N HN 0.273 nan 8.380 nan 0.000 0.502 128 W N 1.352 122.674 121.300 0.036 0.000 2.089 128 W HA 0.328 4.988 4.660 -0.001 0.000 0.355 128 W C -0.651 175.839 176.519 -0.049 0.000 1.305 128 W CA -0.386 56.947 57.345 -0.021 0.000 1.281 128 W CB 0.034 29.464 29.460 -0.050 0.000 1.183 128 W HN -0.119 nan 8.180 nan 0.000 0.604 129 D N 1.968 122.187 120.400 -0.302 0.000 2.443 129 D HA 0.392 5.032 4.640 -0.001 0.000 0.221 129 D C 0.872 176.658 176.300 -0.857 0.000 1.097 129 D CA -0.307 53.384 54.000 -0.515 0.000 0.865 129 D CB 1.232 41.906 40.800 -0.209 0.000 1.034 129 D HN 0.450 nan 8.370 nan 0.000 0.511 130 A N 2.726 124.737 122.820 -1.348 0.000 2.248 130 A HA -0.068 4.252 4.320 -0.001 0.000 0.210 130 A C 1.707 179.023 177.584 -0.446 0.000 1.174 130 A CA 1.042 52.319 52.037 -1.265 0.000 0.750 130 A CB -0.225 18.184 19.000 -0.984 0.000 0.780 130 A HN 0.483 nan 8.150 nan 0.000 0.478 131 S N -1.542 113.960 115.700 -0.331 0.000 2.556 131 S HA 0.188 4.657 4.470 -0.001 0.000 0.216 131 S C 0.520 175.063 174.600 -0.094 0.000 0.970 131 S CA -0.354 57.746 58.200 -0.167 0.000 0.912 131 S CB 0.131 63.242 63.200 -0.149 0.000 0.790 131 S HN 0.411 nan 8.310 nan 0.000 0.504 132 Q N 1.588 121.341 119.800 -0.077 0.000 2.348 132 Q HA 0.574 4.914 4.340 -0.001 0.000 0.271 132 Q C -2.974 173.059 176.000 0.054 0.000 1.067 132 Q CA -2.488 53.307 55.803 -0.014 0.000 0.839 132 Q CB 0.985 29.716 28.738 -0.012 0.000 1.354 132 Q HN 0.110 nan 8.270 nan 0.000 0.447 133 P HA 0.036 nan 4.420 nan 0.000 0.267 133 P C -0.395 176.963 177.300 0.096 0.000 1.200 133 P CA 0.038 63.171 63.100 0.056 0.000 0.772 133 P CB 0.421 32.102 31.700 -0.031 0.000 0.855 134 L N 2.203 123.506 121.223 0.133 0.000 2.410 134 L HA 0.263 4.603 4.340 -0.001 0.000 0.273 134 L C 1.176 178.136 176.870 0.151 0.000 1.144 134 L CA 0.399 55.331 54.840 0.154 0.000 0.863 134 L CB -0.120 42.076 42.059 0.229 0.000 1.140 134 L HN 0.521 nan 8.230 nan 0.000 0.463 135 T N -0.870 113.779 114.554 0.159 0.000 2.864 135 T HA 0.395 4.744 4.350 -0.001 0.000 0.289 135 T C 0.917 175.787 174.700 0.282 0.000 1.082 135 T CA -0.957 61.245 62.100 0.170 0.000 1.009 135 T CB 1.495 70.416 68.868 0.089 0.000 1.234 135 T HN 0.460 nan 8.240 nan 0.000 0.526 136 R N 0.022 120.655 120.500 0.222 0.000 2.127 136 R HA 0.026 4.366 4.340 -0.001 0.000 0.238 136 R C 2.491 178.899 176.300 0.181 0.000 1.134 136 R CA 1.440 57.659 56.100 0.199 0.000 0.975 136 R CB -0.745 29.548 30.300 -0.011 0.000 0.865 136 R HN 0.773 nan 8.270 nan 0.000 0.447 137 A N 0.027 122.919 122.820 0.120 0.000 2.168 137 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 137 A C 1.906 179.545 177.584 0.092 0.000 1.152 137 A CA 1.083 53.176 52.037 0.094 0.000 0.716 137 A CB -0.091 18.948 19.000 0.065 0.000 0.794 137 A HN 0.186 nan 8.150 nan 0.000 0.465 138 S N -0.874 114.859 115.700 0.056 0.000 2.436 138 S HA 0.170 4.639 4.470 -0.001 0.000 0.228 138 S C 0.087 174.526 174.600 -0.269 0.000 1.014 138 S CA 0.366 58.507 58.200 -0.099 0.000 0.950 138 S CB -0.216 62.797 63.200 -0.312 0.000 0.784 138 S HN 0.467 nan 8.310 nan 0.000 0.504 139 F N 1.881 121.894 119.950 0.105 0.000 2.425 139 F HA 0.373 4.899 4.527 -0.001 0.000 0.331 139 F C 0.370 176.255 175.800 0.143 0.000 1.085 139 F CA -1.856 56.214 58.000 0.116 0.000 1.028 139 F CB 0.532 39.620 39.000 0.145 0.000 1.177 139 F HN -0.131 nan 8.300 nan 0.000 0.487 140 D N 2.705 123.338 120.400 0.388 0.000 2.339 140 D HA 0.092 4.732 4.640 -0.001 0.000 0.256 140 D C 0.655 177.215 176.300 0.433 0.000 1.214 140 D CA 0.236 54.423 54.000 0.313 0.000 0.877 140 D CB 0.809 41.761 40.800 0.254 0.000 1.111 140 D HN 0.530 nan 8.370 nan 0.000 0.478 141 L N 2.854 124.272 121.223 0.326 0.000 2.610 141 L HA 0.029 4.369 4.340 -0.001 0.000 0.232 141 L C 0.898 178.012 176.870 0.406 0.000 1.149 141 L CA 0.412 55.466 54.840 0.357 0.000 0.872 141 L CB -0.128 41.999 42.059 0.113 0.000 0.992 141 L HN 0.265 nan 8.230 nan 0.000 0.447 142 T N 2.299 117.020 114.554 0.278 0.000 2.733 142 T HA 0.275 4.625 4.350 -0.001 0.000 0.294 142 T C -2.251 172.489 174.700 0.067 0.000 0.956 142 T CA -1.246 60.943 62.100 0.147 0.000 0.987 142 T CB 1.165 70.091 68.868 0.097 0.000 0.920 142 T HN -0.086 nan 8.240 nan 0.000 0.470 143 P HA 0.080 nan 4.420 nan 0.000 0.269 143 P C 0.534 177.713 177.300 -0.203 0.000 1.209 143 P CA -0.398 62.373 63.100 -0.547 0.000 0.776 143 P CB 0.341 31.518 31.700 -0.871 0.000 0.876 144 F N 0.182 120.046 119.950 -0.144 0.000 2.780 144 F HA 0.335 4.862 4.527 -0.000 0.000 0.299 144 F C 0.425 176.181 175.800 -0.074 0.000 1.146 144 F CA -0.686 57.272 58.000 -0.070 0.000 1.428 144 F CB -0.238 38.746 39.000 -0.027 0.000 1.115 144 F HN 0.226 nan 8.300 nan 0.000 0.583 145 c N 1.303 119.575 118.600 -0.547 0.000 3.006 145 c HA 0.644 5.214 4.570 -0.001 0.000 0.359 145 c C -1.468 172.483 174.090 -0.231 0.000 1.103 145 c CA -0.392 55.736 56.329 -0.336 0.000 1.286 145 c CB 1.002 43.222 42.510 -0.483 0.000 1.694 145 c HN 0.640 nan 8.230 nan 0.000 0.511 146 Q N 3.494 123.173 119.800 -0.202 0.000 2.352 146 Q HA 0.682 5.022 4.340 -0.001 0.000 0.270 146 Q C -2.176 173.650 176.000 -0.290 0.000 1.006 146 Q CA -0.360 55.347 55.803 -0.160 0.000 0.880 146 Q CB 1.593 30.211 28.738 -0.201 0.000 1.392 146 Q HN 0.698 nan 8.270 nan 0.000 0.401 147 F N 2.178 122.084 119.950 -0.074 0.000 2.518 147 F HA 0.509 5.035 4.527 -0.001 0.000 0.323 147 F C -0.239 175.605 175.800 0.073 0.000 1.129 147 F CA -0.827 57.168 58.000 -0.008 0.000 0.920 147 F CB 1.943 40.907 39.000 -0.060 0.000 1.160 147 F HN 0.425 nan 8.300 nan 0.000 0.440 148 N N 2.671 121.468 118.700 0.163 0.000 2.408 148 N HA 0.235 4.975 4.740 -0.001 0.000 0.280 148 N C -0.523 175.078 175.510 0.153 0.000 1.002 148 N CA -0.369 52.746 53.050 0.109 0.000 0.907 148 N CB 1.813 40.318 38.487 0.030 0.000 1.161 148 N HN 0.568 nan 8.380 nan 0.000 0.488 149 D N 0.116 120.600 120.400 0.139 0.000 2.441 149 D HA 0.154 4.794 4.640 -0.001 0.000 0.210 149 D C 1.105 177.456 176.300 0.086 0.000 1.102 149 D CA 0.076 54.166 54.000 0.150 0.000 0.840 149 D CB 0.177 41.108 40.800 0.218 0.000 0.990 149 D HN 0.782 nan 8.370 nan 0.000 0.505 150 G N 0.674 109.504 108.800 0.050 0.000 2.258 150 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.274 150 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.274 150 G C 1.196 176.112 174.900 0.027 0.000 1.021 150 G CA 0.673 45.791 45.100 0.031 0.000 0.798 150 G HN 0.868 nan 8.290 nan 0.000 0.507 151 G N -2.098 106.718 108.800 0.028 0.000 2.176 151 G HA2 0.207 4.166 3.960 -0.001 0.000 0.232 151 G HA3 0.207 4.166 3.960 -0.001 0.000 0.232 151 G C 0.911 175.842 174.900 0.052 0.000 0.986 151 G CA 1.067 46.183 45.100 0.027 0.000 0.643 151 G HN 2.279 nan 8.290 nan 0.000 0.522 152 A N 0.040 122.902 122.820 0.070 0.000 2.466 152 A HA 0.593 4.913 4.320 -0.001 0.000 0.238 152 A C 0.616 178.265 177.584 0.108 0.000 1.074 152 A CA 0.371 52.457 52.037 0.081 0.000 0.774 152 A CB 0.215 19.268 19.000 0.087 0.000 1.015 152 A HN 0.816 nan 8.150 nan 0.000 0.498 153 I N 3.792 124.419 120.570 0.095 0.000 2.325 153 I HA 0.242 4.412 4.170 -0.001 0.000 0.291 153 I C -1.506 174.671 176.117 0.101 0.000 1.019 153 I CA -1.574 59.792 61.300 0.111 0.000 1.302 153 I CB 1.315 39.365 38.000 0.083 0.000 1.401 153 I HN 0.607 nan 8.210 nan 0.000 0.485 154 P HA 0.306 nan 4.420 nan 0.000 0.277 154 P C -0.569 176.728 177.300 -0.005 0.000 1.271 154 P CA -0.460 62.680 63.100 0.067 0.000 0.795 154 P CB 0.918 32.685 31.700 0.112 0.000 1.101 155 A N 0.380 123.161 122.820 -0.066 0.000 2.310 155 A HA 0.438 4.758 4.320 -0.001 0.000 0.260 155 A C 1.582 179.095 177.584 -0.118 0.000 1.112 155 A CA 0.257 52.242 52.037 -0.086 0.000 0.804 155 A CB -0.675 18.258 19.000 -0.112 0.000 1.081 155 A HN 0.556 nan 8.150 nan 0.000 0.499 156 A N -1.195 121.560 122.820 -0.109 0.000 2.168 156 A HA 0.112 4.432 4.320 -0.001 0.000 0.215 156 A C 1.010 178.488 177.584 -0.176 0.000 1.152 156 A CA 1.485 53.447 52.037 -0.124 0.000 0.716 156 A CB -0.266 18.680 19.000 -0.089 0.000 0.794 156 A HN 0.764 nan 8.150 nan 0.000 0.465 157 Q N -0.100 119.582 119.800 -0.196 0.000 2.304 157 Q HA 0.574 4.914 4.340 -0.001 0.000 0.270 157 Q C -2.066 173.745 176.000 -0.315 0.000 1.035 157 Q CA -0.407 55.254 55.803 -0.238 0.000 0.781 157 Q CB 2.114 30.737 28.738 -0.192 0.000 1.261 157 Q HN 0.076 nan 8.270 nan 0.000 0.444 158 V N 2.862 122.517 119.914 -0.432 0.000 2.588 158 V HA 0.577 4.696 4.120 -0.001 0.000 0.304 158 V C -0.660 175.016 176.094 -0.697 0.000 1.042 158 V CA -0.484 61.415 62.300 -0.668 0.000 0.877 158 V CB 2.264 33.428 31.823 -1.098 0.000 0.996 158 V HN 0.858 nan 8.190 nan 0.000 0.425 159 T N 3.468 117.571 114.554 -0.751 0.000 2.848 159 T HA 0.595 4.945 4.350 -0.001 0.000 0.285 159 T C -0.983 173.214 174.700 -0.838 0.000 0.995 159 T CA -0.507 61.215 62.100 -0.631 0.000 0.970 159 T CB 0.925 69.577 68.868 -0.359 0.000 0.976 159 T HN 0.754 nan 8.240 nan 0.000 0.441 160 H N 1.258 120.136 119.070 -0.321 0.000 2.495 160 H HA 0.430 4.986 4.556 -0.001 0.000 0.348 160 H C -0.288 174.960 175.328 -0.132 0.000 1.113 160 H CA -1.060 54.718 56.048 -0.450 0.000 1.195 160 H CB 1.234 30.766 29.762 -0.383 0.000 1.521 160 H HN 0.191 nan 8.280 nan 0.000 0.509 161 Q N 2.174 122.020 119.800 0.075 0.000 2.274 161 Q HA 0.349 4.689 4.340 -0.001 0.000 0.256 161 Q C -0.689 175.467 176.000 0.261 0.000 0.927 161 Q CA -0.179 55.716 55.803 0.154 0.000 0.939 161 Q CB 1.651 30.463 28.738 0.123 0.000 1.201 161 Q HN 0.617 nan 8.270 nan 0.000 0.426 162 c N 1.832 120.579 118.600 0.245 0.000 3.044 162 c HA 0.503 5.073 4.570 -0.001 0.000 0.315 162 c C -0.056 174.189 174.090 0.259 0.000 1.320 162 c CA -0.904 55.575 56.329 0.251 0.000 1.582 162 c CB 1.748 44.388 42.510 0.217 0.000 2.039 162 c HN 0.817 nan 8.230 nan 0.000 0.466 163 N N 0.549 119.409 118.700 0.266 0.000 2.479 163 N HA 0.514 5.254 4.740 -0.001 0.000 0.261 163 N C -1.037 174.563 175.510 0.149 0.000 0.979 163 N CA -0.275 52.880 53.050 0.176 0.000 0.930 163 N CB 0.808 39.361 38.487 0.109 0.000 1.172 163 N HN 0.519 nan 8.380 nan 0.000 0.499 164 I N 3.310 123.887 120.570 0.012 0.000 2.533 164 I HA 0.124 4.294 4.170 -0.001 0.000 0.284 164 I C -1.939 174.036 176.117 -0.236 0.000 1.109 164 I CA -1.632 59.474 61.300 -0.323 0.000 1.412 164 I CB 0.496 38.372 38.000 -0.207 0.000 1.396 164 I HN 0.217 nan 8.210 nan 0.000 0.543 165 P HA -0.067 nan 4.420 nan 0.000 0.264 165 P C 0.142 177.366 177.300 -0.126 0.000 1.183 165 P CA 0.131 63.139 63.100 -0.152 0.000 0.763 165 P CB 0.757 32.372 31.700 -0.142 0.000 0.807 166 A N 3.366 126.146 122.820 -0.066 0.000 2.206 166 A HA -0.106 4.213 4.320 -0.001 0.000 0.211 166 A C 1.285 178.846 177.584 -0.039 0.000 1.158 166 A CA 1.053 53.063 52.037 -0.046 0.000 0.761 166 A CB -0.792 18.195 19.000 -0.020 0.000 0.801 166 A HN 0.588 nan 8.150 nan 0.000 0.473 167 D N -1.052 119.320 120.400 -0.046 0.000 2.328 167 D HA 0.091 4.731 4.640 -0.001 0.000 0.226 167 D C 0.413 176.689 176.300 -0.040 0.000 1.066 167 D CA 0.058 54.043 54.000 -0.026 0.000 0.861 167 D CB -0.118 40.677 40.800 -0.008 0.000 0.912 167 D HN 0.119 nan 8.370 nan 0.000 0.521 168 R N -0.127 120.308 120.500 -0.109 0.000 2.460 168 R HA 0.634 4.974 4.340 -0.001 0.000 0.303 168 R C -0.748 175.538 176.300 -0.023 0.000 0.968 168 R CA -0.503 55.483 56.100 -0.189 0.000 0.889 168 R CB 1.912 31.860 30.300 -0.586 0.000 1.123 168 R HN 0.016 nan 8.270 nan 0.000 0.455 169 S N 1.030 116.830 115.700 0.167 0.000 2.564 169 S HA 0.784 5.254 4.470 -0.001 0.000 0.274 169 S C -0.165 174.615 174.600 0.299 0.000 1.124 169 S CA 0.275 58.586 58.200 0.186 0.000 0.869 169 S CB 1.203 64.474 63.200 0.118 0.000 1.105 169 S HN 0.963 nan 8.310 nan 0.000 0.472 170 G N 2.153 111.081 108.800 0.212 0.000 2.553 170 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.242 170 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.242 170 G C 0.058 175.076 174.900 0.196 0.000 1.277 170 G CA -0.073 45.125 45.100 0.163 0.000 0.910 170 G HN 1.735 nan 8.290 nan 0.000 0.576 171 S N 0.926 116.672 115.700 0.077 0.000 2.510 171 S HA 0.569 5.039 4.470 -0.001 0.000 0.279 171 S C 0.032 174.646 174.600 0.023 0.000 1.284 171 S CA 0.124 58.391 58.200 0.110 0.000 1.059 171 S CB -0.170 63.084 63.200 0.089 0.000 0.901 171 S HN 0.756 nan 8.310 nan 0.000 0.491 172 H N 1.889 121.181 119.070 0.370 0.000 2.990 172 H HA 0.515 5.071 4.556 -0.001 0.000 0.343 172 H C -1.226 174.089 175.328 -0.023 0.000 1.270 172 H CA -0.556 55.566 56.048 0.124 0.000 1.118 172 H CB 1.775 31.540 29.762 0.004 0.000 1.861 172 H HN 0.417 nan 8.280 nan 0.000 0.544 173 V N 2.625 122.397 119.914 -0.237 0.000 2.487 173 V HA 0.331 4.450 4.120 -0.001 0.000 0.298 173 V C 0.132 176.326 176.094 0.166 0.000 1.028 173 V CA -0.554 61.721 62.300 -0.042 0.000 0.860 173 V CB 1.865 33.593 31.823 -0.157 0.000 0.991 173 V HN 0.438 nan 8.190 nan 0.000 0.427 174 I N 5.198 125.924 120.570 0.261 0.000 2.336 174 I HA 0.377 4.546 4.170 -0.001 0.000 0.292 174 I C -0.633 175.671 176.117 0.312 0.000 0.991 174 I CA -0.576 60.950 61.300 0.377 0.000 1.227 174 I CB 1.651 39.909 38.000 0.431 0.000 1.366 174 I HN 0.407 nan 8.210 nan 0.000 0.466 175 L N 7.625 129.005 121.223 0.262 0.000 2.276 175 L HA 0.632 4.972 4.340 -0.001 0.000 0.286 175 L C -0.012 176.898 176.870 0.068 0.000 1.024 175 L CA -0.082 54.786 54.840 0.046 0.000 0.826 175 L CB 0.999 42.821 42.059 -0.396 0.000 1.211 175 L HN 0.648 nan 8.230 nan 0.000 0.422 176 A N 5.330 128.175 122.820 0.040 0.000 2.289 176 A HA 0.729 5.049 4.320 -0.001 0.000 0.298 176 A C -0.898 176.730 177.584 0.073 0.000 1.208 176 A CA -0.449 51.538 52.037 -0.082 0.000 0.845 176 A CB 0.739 19.739 19.000 0.000 0.000 1.125 176 A HN 0.517 nan 8.150 nan 0.000 0.517 177 V N 2.609 122.511 119.914 -0.020 0.000 2.588 177 V HA 0.458 4.577 4.120 -0.001 0.000 0.304 177 V C -1.106 174.971 176.094 -0.027 0.000 1.042 177 V CA -0.460 61.780 62.300 -0.100 0.000 0.877 177 V CB 1.763 33.469 31.823 -0.195 0.000 0.996 177 V HN 0.936 nan 8.190 nan 0.000 0.425 178 W N 4.516 125.616 121.300 -0.334 0.000 2.393 178 W HA 0.616 5.276 4.660 -0.001 0.000 0.315 178 W C -0.915 175.310 176.519 -0.490 0.000 1.009 178 W CA -1.535 55.423 57.345 -0.645 0.000 1.313 178 W CB 1.046 29.963 29.460 -0.906 0.000 1.269 178 W HN 0.569 nan 8.180 nan 0.000 0.420 179 D N 5.472 125.667 120.400 -0.341 0.000 2.280 179 D HA 0.214 4.853 4.640 -0.001 0.000 0.243 179 D C 0.209 176.254 176.300 -0.425 0.000 1.129 179 D CA -0.004 53.791 54.000 -0.343 0.000 0.848 179 D CB 1.082 41.764 40.800 -0.197 0.000 1.107 179 D HN 0.042 nan 8.370 nan 0.000 0.471 180 I N 2.320 122.618 120.570 -0.454 0.000 2.441 180 I HA 0.152 4.322 4.170 -0.001 0.000 0.287 180 I C 1.419 177.403 176.117 -0.222 0.000 1.049 180 I CA -0.327 60.737 61.300 -0.393 0.000 1.381 180 I CB 0.710 38.460 38.000 -0.416 0.000 1.409 180 I HN 0.453 nan 8.210 nan 0.000 0.523 181 A N 5.162 127.893 122.820 -0.148 0.000 1.970 181 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 181 A C 1.182 178.716 177.584 -0.082 0.000 1.170 181 A CA 1.104 53.085 52.037 -0.093 0.000 0.645 181 A CB -0.320 18.649 19.000 -0.050 0.000 0.816 181 A HN 0.776 nan 8.150 nan 0.000 0.447 182 D N -0.879 119.468 120.400 -0.088 0.000 2.402 182 D HA 0.112 4.751 4.640 -0.001 0.000 0.216 182 D C 0.498 176.742 176.300 -0.093 0.000 1.128 182 D CA 0.735 54.692 54.000 -0.072 0.000 0.833 182 D CB -0.533 40.240 40.800 -0.045 0.000 0.971 182 D HN 0.366 nan 8.370 nan 0.000 0.503 183 T N -5.052 109.426 114.554 -0.127 0.000 2.804 183 T HA 0.651 5.001 4.350 -0.001 0.000 0.290 183 T C 0.646 175.268 174.700 -0.131 0.000 1.099 183 T CA -0.411 61.608 62.100 -0.134 0.000 1.011 183 T CB 1.368 70.127 68.868 -0.182 0.000 1.291 183 T HN -0.127 nan 8.240 nan 0.000 0.523 184 A N 0.612 123.360 122.820 -0.121 0.000 2.238 184 A HA 0.280 4.600 4.320 -0.001 0.000 0.208 184 A C 0.742 178.246 177.584 -0.132 0.000 1.177 184 A CA -0.155 51.818 52.037 -0.106 0.000 0.804 184 A CB -0.837 18.111 19.000 -0.086 0.000 0.823 184 A HN 0.696 nan 8.150 nan 0.000 0.482 185 N N -0.676 117.906 118.700 -0.197 0.000 2.471 185 N HA 0.695 5.434 4.740 -0.001 0.000 0.288 185 N C -0.578 174.734 175.510 -0.331 0.000 1.220 185 N CA 0.132 53.024 53.050 -0.262 0.000 0.893 185 N CB 1.940 40.206 38.487 -0.368 0.000 1.256 185 N HN 0.185 nan 8.380 nan 0.000 0.534 186 A N 0.371 122.973 122.820 -0.364 0.000 2.556 186 A HA 0.756 5.076 4.320 -0.001 0.000 0.294 186 A C -1.661 175.550 177.584 -0.621 0.000 1.091 186 A CA -0.569 51.199 52.037 -0.449 0.000 0.704 186 A CB 0.907 19.675 19.000 -0.385 0.000 1.300 186 A HN 0.468 nan 8.150 nan 0.000 0.406 187 F N 0.124 119.853 119.950 -0.368 0.000 2.450 187 F HA 0.629 5.155 4.527 -0.001 0.000 0.332 187 F C -0.764 174.937 175.800 -0.165 0.000 1.093 187 F CA -0.032 57.939 58.000 -0.048 0.000 1.003 187 F CB 1.623 40.763 39.000 0.233 0.000 1.151 187 F HN 0.437 nan 8.300 nan 0.000 0.474 188 Y N 1.926 122.399 120.300 0.289 0.000 2.331 188 Y HA 0.433 4.983 4.550 -0.001 0.000 0.334 188 Y C -0.413 175.592 175.900 0.175 0.000 0.960 188 Y CA -0.902 57.288 58.100 0.150 0.000 1.130 188 Y CB 1.581 40.027 38.460 -0.023 0.000 1.164 188 Y HN 0.368 nan 8.280 nan 0.000 0.458 189 Q N 2.895 122.816 119.800 0.202 0.000 2.464 189 Q HA 0.537 4.877 4.340 -0.001 0.000 0.256 189 Q C -0.588 175.436 176.000 0.041 0.000 1.020 189 Q CA -0.596 55.252 55.803 0.076 0.000 0.716 189 Q CB 2.000 30.650 28.738 -0.146 0.000 1.230 189 Q HN 0.831 nan 8.270 nan 0.000 0.494 190 A N 3.658 126.499 122.820 0.034 0.000 2.425 190 A HA 0.540 4.860 4.320 -0.001 0.000 0.249 190 A C -0.040 177.549 177.584 0.007 0.000 1.084 190 A CA 0.080 52.133 52.037 0.026 0.000 0.781 190 A CB 0.299 19.278 19.000 -0.034 0.000 1.019 190 A HN 0.700 nan 8.150 nan 0.000 0.490 191 I N 2.082 122.698 120.570 0.077 0.000 2.499 191 I HA 0.231 4.401 4.170 -0.001 0.000 0.288 191 I C -1.012 175.176 176.117 0.117 0.000 1.048 191 I CA -0.587 60.773 61.300 0.100 0.000 1.062 191 I CB 2.110 40.230 38.000 0.200 0.000 1.238 191 I HN 0.581 nan 8.210 nan 0.000 0.426 192 D N 6.881 127.340 120.400 0.098 0.000 2.274 192 D HA 0.424 5.064 4.640 -0.001 0.000 0.239 192 D C -0.332 176.065 176.300 0.161 0.000 1.104 192 D CA 0.013 54.103 54.000 0.151 0.000 0.840 192 D CB 2.518 43.430 40.800 0.188 0.000 1.100 192 D HN 0.296 nan 8.370 nan 0.000 0.477 193 V N 0.306 120.330 119.914 0.183 0.000 3.102 193 V HA 0.660 4.780 4.120 -0.001 0.000 0.312 193 V C -0.736 175.465 176.094 0.177 0.000 1.135 193 V CA -1.032 61.367 62.300 0.165 0.000 1.022 193 V CB 2.362 34.285 31.823 0.166 0.000 1.056 193 V HN 0.368 nan 8.190 nan 0.000 0.436 194 N N 1.684 120.469 118.700 0.141 0.000 2.540 194 N HA 0.574 5.314 4.740 -0.001 0.000 0.275 194 N C -1.367 174.214 175.510 0.119 0.000 1.053 194 N CA -0.409 52.722 53.050 0.135 0.000 0.876 194 N CB 1.157 39.703 38.487 0.099 0.000 1.284 194 N HN 0.901 nan 8.380 nan 0.000 0.518 195 L N 1.970 123.282 121.223 0.149 0.000 2.307 195 L HA 0.610 4.949 4.340 -0.001 0.000 0.282 195 L C 0.396 177.314 176.870 0.081 0.000 1.051 195 L CA -0.581 54.322 54.840 0.104 0.000 0.804 195 L CB 1.474 43.596 42.059 0.105 0.000 1.197 195 L HN 0.657 nan 8.230 nan 0.000 0.431 196 S N 0.953 116.683 115.700 0.049 0.000 2.709 196 S HA 0.725 5.195 4.470 -0.001 0.000 0.302 196 S C -0.644 173.969 174.600 0.022 0.000 1.127 196 S CA -1.192 57.030 58.200 0.037 0.000 0.905 196 S CB 1.987 65.206 63.200 0.031 0.000 1.151 196 S HN 0.389 nan 8.310 nan 0.000 0.510 197 K N 0.000 120.411 120.400 0.019 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 197 K CA 0.000 56.294 56.287 0.011 0.000 0.838 197 K CB 0.000 32.507 32.500 0.012 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543