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 3lbx_1_A DATA FIRST_RESID 19 DATA SEQUENCE ETAEEIQERR QEVLTRYQSF KERVAERGQK LEDSYHLQVF KRDADDLGKW DATA SEQUENCE IMEKVNILTD KSYEDPTNIQ GKYQKHQSLE AEVQTKSRLM SELEKTREER DATA SEQUENCE FTMGHSAHEE TKAHIEELRH LWDLLLELTL EKGDQLLRAL 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.597 176.600 -0.005 0.000 1.382 19 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 19 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 20 T N 1.532 116.083 114.554 -0.004 0.000 2.767 20 T HA 0.577 4.926 4.350 -0.002 0.000 0.288 20 T C 0.477 175.175 174.700 -0.003 0.000 0.963 20 T CA 0.007 62.105 62.100 -0.003 0.000 1.019 20 T CB 1.201 70.067 68.868 -0.003 0.000 0.923 20 T HN 0.554 nan 8.240 nan 0.000 0.468 21 A N 3.586 126.404 122.820 -0.003 0.000 2.136 21 A HA -0.166 4.153 4.320 -0.002 0.000 0.274 21 A C 1.578 179.161 177.584 -0.003 0.000 1.388 21 A CA 0.317 52.353 52.037 -0.002 0.000 0.741 21 A CB -1.134 17.865 19.000 -0.002 0.000 1.173 21 A HN 0.847 nan 8.150 nan 0.000 0.329 22 E N 0.438 120.637 120.200 -0.003 0.000 2.160 22 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 22 E C 1.668 178.266 176.600 -0.003 0.000 0.991 22 E CA 1.638 58.036 56.400 -0.004 0.000 0.810 22 E CB 0.011 29.709 29.700 -0.004 0.000 0.742 22 E HN 0.955 nan 8.360 nan 0.000 0.466 23 E N 0.205 120.403 120.200 -0.003 0.000 2.072 23 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 23 E C 1.979 178.578 176.600 -0.002 0.000 0.985 23 E CA 0.507 56.905 56.400 -0.002 0.000 0.801 23 E CB 0.052 29.751 29.700 -0.002 0.000 0.750 23 E HN 0.164 nan 8.360 nan 0.000 0.452 24 I N 1.177 121.746 120.570 -0.002 0.000 2.756 24 I HA -0.188 3.980 4.170 -0.002 0.000 0.262 24 I C 2.282 178.398 176.117 -0.002 0.000 1.225 24 I CA 0.845 62.144 61.300 -0.001 0.000 1.472 24 I CB -0.696 37.303 38.000 -0.001 0.000 1.094 24 I HN 0.193 nan 8.210 nan 0.000 0.454 25 Q N 1.933 121.732 119.800 -0.003 0.000 2.156 25 Q HA -0.284 4.055 4.340 -0.002 0.000 0.211 25 Q C 1.924 177.921 176.000 -0.004 0.000 0.995 25 Q CA 1.973 57.773 55.803 -0.004 0.000 0.877 25 Q CB -0.431 28.304 28.738 -0.005 0.000 0.920 25 Q HN 0.493 nan 8.270 nan 0.000 0.416 26 E N -0.329 119.869 120.200 -0.003 0.000 2.501 26 E HA -0.239 4.110 4.350 -0.002 0.000 0.203 26 E C 1.655 178.255 176.600 -0.000 0.000 1.072 26 E CA 0.679 57.077 56.400 -0.002 0.000 0.885 26 E CB -0.086 29.613 29.700 -0.001 0.000 0.813 26 E HN 0.519 nan 8.360 nan 0.000 0.556 27 R N 0.176 120.676 120.500 0.000 0.000 2.127 27 R HA -0.189 4.150 4.340 -0.002 0.000 0.238 27 R C 2.138 178.439 176.300 0.002 0.000 1.134 27 R CA 1.441 57.542 56.100 0.002 0.000 0.975 27 R CB -0.348 29.954 30.300 0.002 0.000 0.865 27 R HN -0.069 nan 8.270 nan 0.000 0.447 28 R N 1.154 121.653 120.500 -0.002 0.000 2.105 28 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 28 R C 2.183 178.480 176.300 -0.004 0.000 1.135 28 R CA 2.033 58.131 56.100 -0.004 0.000 0.967 28 R CB -0.513 29.782 30.300 -0.009 0.000 0.861 28 R HN 0.437 nan 8.270 nan 0.000 0.442 29 Q N 0.080 119.878 119.800 -0.003 0.000 2.096 29 Q HA -0.130 4.209 4.340 -0.002 0.000 0.204 29 Q C 1.535 177.541 176.000 0.010 0.000 0.982 29 Q CA 1.877 57.679 55.803 -0.001 0.000 0.850 29 Q CB 0.004 28.742 28.738 -0.000 0.000 0.901 29 Q HN 0.300 nan 8.270 nan 0.000 0.422 30 E N -0.786 119.421 120.200 0.011 0.000 2.208 30 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 30 E C 1.862 178.474 176.600 0.021 0.000 0.988 30 E CA 0.709 57.120 56.400 0.018 0.000 0.828 30 E CB 0.019 29.727 29.700 0.015 0.000 0.763 30 E HN 0.236 nan 8.360 nan 0.000 0.478 31 V N 2.409 122.332 119.914 0.014 0.000 2.913 31 V HA -0.169 3.950 4.120 -0.002 0.000 0.260 31 V C 2.247 178.353 176.094 0.020 0.000 1.098 31 V CA 0.953 63.261 62.300 0.014 0.000 1.121 31 V CB -0.627 31.199 31.823 0.005 0.000 0.714 31 V HN 0.278 nan 8.190 nan 0.000 0.487 32 L N 1.870 123.106 121.223 0.020 0.000 2.201 32 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 32 L C 2.494 179.416 176.870 0.086 0.000 1.105 32 L CA 2.649 57.508 54.840 0.031 0.000 0.775 32 L CB -1.768 40.298 42.059 0.011 0.000 0.913 32 L HN 0.602 nan 8.230 nan 0.000 0.440 33 T N -2.387 112.213 114.554 0.077 0.000 2.848 33 T HA -0.292 4.057 4.350 -0.002 0.000 0.269 33 T C 1.961 176.726 174.700 0.109 0.000 1.081 33 T CA 1.383 63.538 62.100 0.091 0.000 1.125 33 T CB -0.677 68.225 68.868 0.057 0.000 0.848 33 T HN 0.433 nan 8.240 nan 0.000 0.503 34 R N -0.354 120.207 120.500 0.101 0.000 2.134 34 R HA -0.219 4.120 4.340 -0.002 0.000 0.248 34 R C 2.176 178.586 176.300 0.183 0.000 1.143 34 R CA 2.134 58.301 56.100 0.113 0.000 0.957 34 R CB -0.745 29.603 30.300 0.080 0.000 0.867 34 R HN 0.558 nan 8.270 nan 0.000 0.441 35 Y N 1.407 121.734 120.300 0.045 0.000 2.193 35 Y HA -0.330 4.219 4.550 -0.001 0.000 0.285 35 Y C 2.400 178.384 175.900 0.139 0.000 1.166 35 Y CA 2.231 60.377 58.100 0.077 0.000 1.181 35 Y CB -0.424 38.049 38.460 0.022 0.000 0.976 35 Y HN 0.147 nan 8.280 nan 0.000 0.520 36 Q N 0.083 119.902 119.800 0.032 0.000 2.046 36 Q HA -0.140 4.198 4.340 -0.002 0.000 0.200 36 Q C 2.640 178.619 176.000 -0.036 0.000 0.975 36 Q CA 2.325 58.091 55.803 -0.062 0.000 0.836 36 Q CB -0.708 28.033 28.738 0.006 0.000 0.896 36 Q HN 0.488 nan 8.270 nan 0.000 0.428 37 S N -0.880 114.841 115.700 0.034 0.000 2.402 37 S HA -0.136 4.333 4.470 -0.002 0.000 0.229 37 S C 1.878 176.509 174.600 0.053 0.000 1.021 37 S CA 0.912 59.133 58.200 0.036 0.000 0.974 37 S CB -0.662 62.572 63.200 0.057 0.000 0.800 37 S HN 0.468 nan 8.310 nan 0.000 0.484 38 F N 2.511 122.426 119.950 -0.060 0.000 2.113 38 F HA 0.112 4.638 4.527 -0.002 0.000 0.297 38 F C 2.355 178.089 175.800 -0.109 0.000 1.103 38 F CA 1.444 59.411 58.000 -0.055 0.000 1.248 38 F CB -0.293 38.707 39.000 -0.000 0.000 0.999 38 F HN 0.042 nan 8.300 nan 0.000 0.475 39 K N 0.764 121.094 120.400 -0.117 0.000 2.032 39 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 39 K C 2.009 178.483 176.600 -0.210 0.000 1.048 39 K CA 2.003 58.153 56.287 -0.229 0.000 0.927 39 K CB -0.668 31.657 32.500 -0.292 0.000 0.712 39 K HN 0.463 nan 8.250 nan 0.000 0.441 40 E N 0.251 120.359 120.200 -0.154 0.000 2.085 40 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 40 E C 2.203 178.722 176.600 -0.135 0.000 0.994 40 E CA 1.148 57.477 56.400 -0.118 0.000 0.801 40 E CB -0.083 29.570 29.700 -0.078 0.000 0.743 40 E HN 0.245 nan 8.360 nan 0.000 0.453 41 R N 0.280 120.680 120.500 -0.166 0.000 2.115 41 R HA -0.096 4.243 4.340 -0.002 0.000 0.230 41 R C 2.403 178.571 176.300 -0.219 0.000 1.111 41 R CA 0.917 56.913 56.100 -0.172 0.000 0.976 41 R CB -0.181 30.018 30.300 -0.168 0.000 0.870 41 R HN 0.059 nan 8.270 nan 0.000 0.445 42 V N 0.893 120.616 119.914 -0.319 0.000 2.307 42 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 42 V C 2.449 178.440 176.094 -0.171 0.000 1.045 42 V CA 1.962 64.087 62.300 -0.292 0.000 1.024 42 V CB -0.730 30.881 31.823 -0.353 0.000 0.651 42 V HN 0.385 nan 8.190 nan 0.000 0.449 43 A N -0.092 122.639 122.820 -0.149 0.000 1.908 43 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 43 A C 2.296 179.830 177.584 -0.083 0.000 1.181 43 A CA 2.146 54.123 52.037 -0.101 0.000 0.627 43 A CB -0.525 18.421 19.000 -0.089 0.000 0.818 43 A HN 0.672 nan 8.150 nan 0.000 0.445 44 E N -0.250 119.897 120.200 -0.089 0.000 2.047 44 E HA -0.256 4.093 4.350 -0.002 0.000 0.191 44 E C 2.241 178.804 176.600 -0.061 0.000 0.987 44 E CA 1.324 57.683 56.400 -0.069 0.000 0.799 44 E CB -0.191 29.468 29.700 -0.067 0.000 0.752 44 E HN 0.601 nan 8.360 nan 0.000 0.449 45 R N 0.056 120.511 120.500 -0.075 0.000 2.080 45 R HA -0.117 4.221 4.340 -0.002 0.000 0.236 45 R C 2.431 178.703 176.300 -0.048 0.000 1.137 45 R CA 2.041 58.105 56.100 -0.060 0.000 0.943 45 R CB -0.919 29.336 30.300 -0.074 0.000 0.846 45 R HN 0.264 nan 8.270 nan 0.000 0.431 46 G N 0.245 109.010 108.800 -0.058 0.000 2.476 46 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.218 46 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.218 46 G C 1.354 176.234 174.900 -0.034 0.000 1.164 46 G CA 1.043 46.114 45.100 -0.048 0.000 0.768 46 G HN 0.417 nan 8.290 nan 0.000 0.560 47 Q N 0.688 120.468 119.800 -0.033 0.000 2.030 47 Q HA -0.063 4.276 4.340 -0.002 0.000 0.204 47 Q C 2.506 178.505 176.000 -0.001 0.000 0.986 47 Q CA 1.945 57.738 55.803 -0.017 0.000 0.843 47 Q CB -0.400 28.321 28.738 -0.027 0.000 0.904 47 Q HN 0.517 nan 8.270 nan 0.000 0.420 48 K N -0.381 120.013 120.400 -0.009 0.000 2.063 48 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 48 K C 2.162 178.780 176.600 0.029 0.000 1.048 48 K CA 1.393 57.684 56.287 0.006 0.000 0.928 48 K CB -0.253 32.244 32.500 -0.005 0.000 0.713 48 K HN 0.238 nan 8.250 nan 0.000 0.442 49 L N 1.000 122.231 121.223 0.014 0.000 2.046 49 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 49 L C 2.426 179.320 176.870 0.041 0.000 1.077 49 L CA 1.082 55.937 54.840 0.025 0.000 0.747 49 L CB -0.376 41.683 42.059 -0.001 0.000 0.896 49 L HN 0.194 nan 8.230 nan 0.000 0.432 50 E N 0.188 120.398 120.200 0.016 0.000 2.085 50 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 50 E C 1.811 178.475 176.600 0.107 0.000 0.994 50 E CA 1.269 57.673 56.400 0.006 0.000 0.801 50 E CB -0.315 29.396 29.700 0.018 0.000 0.743 50 E HN 0.482 nan 8.360 nan 0.000 0.453 51 D N 0.183 120.670 120.400 0.146 0.000 2.123 51 D HA -0.114 4.525 4.640 -0.002 0.000 0.196 51 D C 2.010 178.463 176.300 0.256 0.000 0.992 51 D CA 1.055 55.196 54.000 0.234 0.000 0.833 51 D CB -0.382 40.504 40.800 0.145 0.000 0.954 51 D HN 0.007 nan 8.370 nan 0.000 0.455 52 S N -0.870 114.931 115.700 0.169 0.000 2.382 52 S HA -0.190 4.279 4.470 -0.002 0.000 0.228 52 S C 1.901 176.590 174.600 0.149 0.000 1.027 52 S CA 0.665 58.955 58.200 0.150 0.000 0.991 52 S CB -0.360 62.901 63.200 0.102 0.000 0.823 52 S HN 0.313 nan 8.310 nan 0.000 0.469 53 Y N 2.109 122.407 120.300 -0.004 0.000 2.070 53 Y HA -0.226 4.324 4.550 -0.002 0.000 0.280 53 Y C 2.462 178.361 175.900 -0.002 0.000 1.148 53 Y CA 2.453 60.510 58.100 -0.072 0.000 1.125 53 Y CB -0.802 37.515 38.460 -0.238 0.000 0.975 53 Y HN 0.409 nan 8.280 nan 0.000 0.492 54 H N -0.498 118.719 119.070 0.244 0.000 2.387 54 H HA -0.163 4.392 4.556 -0.002 0.000 0.299 54 H C 2.237 177.743 175.328 0.297 0.000 1.099 54 H CA 1.708 57.884 56.048 0.213 0.000 1.315 54 H CB -0.720 29.178 29.762 0.226 0.000 1.380 54 H HN 0.430 nan 8.280 nan 0.000 0.513 55 L N 1.269 122.736 121.223 0.406 0.000 1.994 55 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 55 L C 2.179 179.142 176.870 0.156 0.000 1.071 55 L CA 1.644 56.635 54.840 0.251 0.000 0.745 55 L CB -0.651 41.522 42.059 0.189 0.000 0.892 55 L HN 0.058 nan 8.230 nan 0.000 0.431 56 Q N -0.410 119.431 119.800 0.068 0.000 2.084 56 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 56 Q C 2.368 178.342 176.000 -0.043 0.000 0.978 56 Q CA 1.871 57.676 55.803 0.004 0.000 0.844 56 Q CB -0.828 27.891 28.738 -0.032 0.000 0.898 56 Q HN 0.505 nan 8.270 nan 0.000 0.426 57 V N 1.012 120.845 119.914 -0.134 0.000 2.332 57 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 57 V C 2.056 178.148 176.094 -0.004 0.000 1.055 57 V CA 1.868 64.077 62.300 -0.152 0.000 1.038 57 V CB -0.789 30.858 31.823 -0.294 0.000 0.651 57 V HN 0.205 nan 8.190 nan 0.000 0.450 58 F N 1.226 121.153 119.950 -0.038 0.000 2.031 58 F HA -0.200 4.326 4.527 -0.002 0.000 0.295 58 F C 2.492 178.221 175.800 -0.119 0.000 1.133 58 F CA 2.064 60.043 58.000 -0.036 0.000 1.188 58 F CB -0.399 38.599 39.000 -0.002 0.000 0.974 58 F HN -0.044 nan 8.300 nan 0.000 0.473 59 K N -0.000 120.413 120.400 0.022 0.000 2.059 59 K HA -0.300 4.019 4.320 -0.002 0.000 0.212 59 K C 2.389 178.798 176.600 -0.317 0.000 1.050 59 K CA 2.034 58.207 56.287 -0.189 0.000 0.927 59 K CB -0.469 32.050 32.500 0.032 0.000 0.714 59 K HN 0.315 nan 8.250 nan 0.000 0.447 60 R N 1.137 121.524 120.500 -0.189 0.000 2.081 60 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 60 R C 1.353 177.530 176.300 -0.206 0.000 1.131 60 R CA 2.043 58.044 56.100 -0.165 0.000 0.960 60 R CB -0.123 30.113 30.300 -0.107 0.000 0.856 60 R HN 0.133 nan 8.270 nan 0.000 0.436 61 D N 0.450 120.701 120.400 -0.248 0.000 2.117 61 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 61 D C 1.781 177.881 176.300 -0.333 0.000 0.987 61 D CA 1.581 55.428 54.000 -0.256 0.000 0.829 61 D CB -0.300 40.349 40.800 -0.252 0.000 0.961 61 D HN 0.382 nan 8.370 nan 0.000 0.460 62 A N 1.199 123.702 122.820 -0.527 0.000 1.858 62 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 62 A C 1.864 179.245 177.584 -0.339 0.000 1.190 62 A CA 1.874 53.592 52.037 -0.532 0.000 0.617 62 A CB -0.600 17.910 19.000 -0.817 0.000 0.827 62 A HN 0.051 nan 8.150 nan 0.000 0.443 63 D N 0.209 120.403 120.400 -0.344 0.000 2.123 63 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 63 D C 1.367 177.610 176.300 -0.095 0.000 0.992 63 D CA 1.567 55.452 54.000 -0.193 0.000 0.833 63 D CB -0.439 40.262 40.800 -0.165 0.000 0.954 63 D HN 0.402 nan 8.370 nan 0.000 0.455 64 D N 0.041 120.382 120.400 -0.099 0.000 2.144 64 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 64 D C 2.107 178.422 176.300 0.025 0.000 0.978 64 D CA 0.188 54.170 54.000 -0.029 0.000 0.833 64 D CB -0.286 40.486 40.800 -0.047 0.000 0.961 64 D HN 0.124 nan 8.370 nan 0.000 0.470 65 L N 0.884 122.084 121.223 -0.039 0.000 2.083 65 L HA 0.031 4.370 4.340 -0.002 0.000 0.209 65 L C 2.160 179.120 176.870 0.151 0.000 1.083 65 L CA 1.764 56.616 54.840 0.020 0.000 0.752 65 L CB -0.985 41.021 42.059 -0.088 0.000 0.899 65 L HN 0.050 nan 8.230 nan 0.000 0.433 66 G N -0.760 108.083 108.800 0.071 0.000 2.446 66 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 66 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 66 G C 1.718 176.689 174.900 0.118 0.000 1.168 66 G CA 0.893 46.051 45.100 0.097 0.000 0.771 66 G HN 0.393 nan 8.290 nan 0.000 0.551 67 K N -0.824 119.634 120.400 0.097 0.000 2.009 67 K HA -0.153 4.166 4.320 -0.002 0.000 0.210 67 K C 2.114 178.788 176.600 0.122 0.000 1.049 67 K CA 1.331 57.667 56.287 0.082 0.000 0.929 67 K CB -0.338 32.200 32.500 0.064 0.000 0.714 67 K HN 0.460 nan 8.250 nan 0.000 0.440 68 W N 1.725 123.024 121.300 -0.002 0.000 2.318 68 W HA -0.222 4.437 4.660 -0.002 0.000 0.313 68 W C 1.648 178.173 176.519 0.010 0.000 1.221 68 W CA 1.579 58.928 57.345 0.006 0.000 1.266 68 W CB -0.200 29.272 29.460 0.019 0.000 1.150 68 W HN -0.026 nan 8.180 nan 0.000 0.496 69 I N -0.111 120.684 120.570 0.374 0.000 2.179 69 I HA -0.390 3.779 4.170 -0.002 0.000 0.242 69 I C 2.488 178.577 176.117 -0.046 0.000 1.088 69 I CA 1.298 62.714 61.300 0.193 0.000 1.357 69 I CB -0.630 37.543 38.000 0.289 0.000 1.051 69 I HN -0.008 nan 8.210 nan 0.000 0.409 70 M N 0.009 119.605 119.600 -0.006 0.000 2.202 70 M HA -0.200 4.279 4.480 -0.002 0.000 0.262 70 M C 2.180 178.408 176.300 -0.119 0.000 1.063 70 M CA 1.663 56.933 55.300 -0.050 0.000 1.097 70 M CB -1.122 31.469 32.600 -0.016 0.000 1.382 70 M HN 0.289 nan 8.290 nan 0.000 0.413 71 E N -0.171 119.926 120.200 -0.171 0.000 2.051 71 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 71 E C 2.034 178.459 176.600 -0.291 0.000 0.991 71 E CA 0.917 57.182 56.400 -0.225 0.000 0.799 71 E CB -0.070 29.468 29.700 -0.271 0.000 0.748 71 E HN 0.332 nan 8.360 nan 0.000 0.449 72 K N 0.728 120.871 120.400 -0.430 0.000 2.026 72 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 72 K C 2.297 178.746 176.600 -0.251 0.000 1.048 72 K CA 0.651 56.691 56.287 -0.411 0.000 0.929 72 K CB -0.955 31.204 32.500 -0.568 0.000 0.713 72 K HN 0.034 nan 8.250 nan 0.000 0.439 73 V N 2.737 122.530 119.914 -0.202 0.000 2.332 73 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 73 V C 1.984 178.006 176.094 -0.120 0.000 1.055 73 V CA 1.806 64.023 62.300 -0.138 0.000 1.038 73 V CB -0.546 31.217 31.823 -0.100 0.000 0.651 73 V HN 0.319 nan 8.190 nan 0.000 0.450 74 N N 0.061 118.689 118.700 -0.121 0.000 2.166 74 N HA -0.071 4.668 4.740 -0.002 0.000 0.186 74 N C 1.793 177.234 175.510 -0.115 0.000 1.019 74 N CA 1.506 54.494 53.050 -0.104 0.000 0.856 74 N CB -0.271 38.160 38.487 -0.093 0.000 0.993 74 N HN 0.436 nan 8.380 nan 0.000 0.426 75 I N 0.901 121.388 120.570 -0.138 0.000 2.286 75 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 75 I C 2.055 178.093 176.117 -0.131 0.000 1.115 75 I CA 0.781 62.001 61.300 -0.134 0.000 1.392 75 I CB -0.139 37.772 38.000 -0.148 0.000 1.065 75 I HN 0.063 nan 8.210 nan 0.000 0.418 76 L N 0.203 121.350 121.223 -0.126 0.000 2.056 76 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 76 L C 2.610 179.410 176.870 -0.117 0.000 1.078 76 L CA 1.894 56.670 54.840 -0.106 0.000 0.749 76 L CB -0.655 41.352 42.059 -0.087 0.000 0.901 76 L HN 0.396 nan 8.230 nan 0.000 0.433 77 T N -5.232 109.256 114.554 -0.109 0.000 3.129 77 T HA -0.057 4.292 4.350 -0.002 0.000 0.251 77 T C 0.768 175.398 174.700 -0.117 0.000 1.117 77 T CA -0.023 62.017 62.100 -0.101 0.000 1.034 77 T CB -0.350 68.472 68.868 -0.077 0.000 0.968 77 T HN 0.027 nan 8.240 nan 0.000 0.526 78 D N 1.733 122.050 120.400 -0.138 0.000 2.848 78 D HA 0.144 4.783 4.640 -0.002 0.000 0.232 78 D C 1.470 177.626 176.300 -0.240 0.000 1.107 78 D CA 0.020 53.934 54.000 -0.144 0.000 1.020 78 D CB 0.043 40.768 40.800 -0.125 0.000 1.148 78 D HN 0.463 nan 8.370 nan 0.000 0.453 79 K N -0.190 120.078 120.400 -0.220 0.000 2.026 79 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 79 K C 0.758 177.254 176.600 -0.174 0.000 1.048 79 K CA 0.483 56.595 56.287 -0.292 0.000 0.929 79 K CB 0.033 32.461 32.500 -0.121 0.000 0.713 79 K HN 0.079 nan 8.250 nan 0.000 0.439 80 S N 0.401 116.073 115.700 -0.047 0.000 2.596 80 S HA -0.055 4.414 4.470 -0.002 0.000 0.298 80 S C -0.944 173.669 174.600 0.023 0.000 1.255 80 S CA -0.125 58.095 58.200 0.032 0.000 1.083 80 S CB -0.152 63.054 63.200 0.011 0.000 0.837 80 S HN 0.238 nan 8.310 nan 0.000 0.499 81 Y N 2.401 122.692 120.300 -0.014 0.000 2.621 81 Y HA 0.501 5.050 4.550 -0.002 0.000 0.334 81 Y C 0.586 176.479 175.900 -0.013 0.000 1.074 81 Y CA -1.073 57.019 58.100 -0.013 0.000 1.149 81 Y CB 1.096 39.549 38.460 -0.011 0.000 1.302 81 Y HN 0.550 nan 8.280 nan 0.000 0.501 82 E N -0.044 120.360 120.200 0.339 0.000 2.849 82 E HA 0.126 4.474 4.350 -0.002 0.000 0.257 82 E C 0.276 176.997 176.600 0.202 0.000 1.306 82 E CA -0.005 56.529 56.400 0.222 0.000 1.058 82 E CB 0.363 30.151 29.700 0.147 0.000 1.249 82 E HN 0.566 nan 8.360 nan 0.000 0.638 83 D N -0.429 120.014 120.400 0.072 0.000 2.149 83 D HA 0.026 4.665 4.640 -0.002 0.000 0.201 83 D C -1.575 174.686 176.300 -0.065 0.000 0.972 83 D CA 0.396 54.380 54.000 -0.027 0.000 0.835 83 D CB -1.287 39.503 40.800 -0.016 0.000 0.966 83 D HN 0.239 nan 8.370 nan 0.000 0.476 84 P HA -0.022 nan 4.420 nan 0.000 0.264 84 P C 0.270 177.568 177.300 -0.003 0.000 1.179 84 P CA 0.593 63.714 63.100 0.036 0.000 0.763 84 P CB 0.630 32.389 31.700 0.099 0.000 0.806 85 T N 0.118 114.666 114.554 -0.009 0.000 3.130 85 T HA 0.095 4.444 4.350 -0.002 0.000 0.288 85 T C 0.333 175.037 174.700 0.007 0.000 0.936 85 T CA -0.290 61.799 62.100 -0.018 0.000 0.897 85 T CB -0.579 68.258 68.868 -0.052 0.000 1.178 85 T HN 0.333 nan 8.240 nan 0.000 0.543 86 N N 1.702 120.415 118.700 0.022 0.000 2.420 86 N HA 0.279 5.017 4.740 -0.002 0.000 0.262 86 N C 1.170 176.707 175.510 0.045 0.000 1.144 86 N CA 0.068 53.135 53.050 0.027 0.000 0.952 86 N CB 0.228 38.732 38.487 0.028 0.000 1.081 86 N HN 0.277 nan 8.380 nan 0.000 0.480 87 I N 1.911 122.504 120.570 0.038 0.000 2.277 87 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 87 I C 2.072 178.238 176.117 0.081 0.000 1.094 87 I CA 0.606 61.937 61.300 0.052 0.000 1.393 87 I CB -0.177 37.836 38.000 0.021 0.000 1.078 87 I HN 0.622 nan 8.210 nan 0.000 0.417 88 Q N 1.423 121.261 119.800 0.064 0.000 2.077 88 Q HA -0.182 4.157 4.340 -0.002 0.000 0.206 88 Q C 2.067 178.147 176.000 0.132 0.000 0.989 88 Q CA 2.451 58.310 55.803 0.093 0.000 0.853 88 Q CB -0.858 27.915 28.738 0.058 0.000 0.907 88 Q HN 0.489 nan 8.270 nan 0.000 0.418 89 G N 0.241 109.095 108.800 0.090 0.000 2.421 89 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.216 89 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.216 89 G C 1.354 176.310 174.900 0.093 0.000 1.171 89 G CA 0.927 46.074 45.100 0.079 0.000 0.775 89 G HN 0.365 nan 8.290 nan 0.000 0.543 90 K N -0.854 119.609 120.400 0.105 0.000 2.074 90 K HA -0.172 4.146 4.320 -0.002 0.000 0.209 90 K C 2.191 178.887 176.600 0.159 0.000 1.048 90 K CA 1.370 57.726 56.287 0.116 0.000 0.926 90 K CB -0.344 32.225 32.500 0.114 0.000 0.713 90 K HN 0.373 nan 8.250 nan 0.000 0.444 91 Y N 2.333 122.661 120.300 0.047 0.000 2.274 91 Y HA -0.247 4.302 4.550 -0.002 0.000 0.290 91 Y C 2.122 178.076 175.900 0.090 0.000 1.145 91 Y CA 1.520 59.659 58.100 0.065 0.000 1.203 91 Y CB -0.113 38.369 38.460 0.037 0.000 0.984 91 Y HN 0.155 nan 8.280 nan 0.000 0.533 92 Q N -0.069 119.757 119.800 0.044 0.000 2.020 92 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 92 Q C 2.178 178.141 176.000 -0.062 0.000 0.982 92 Q CA 1.874 57.656 55.803 -0.036 0.000 0.838 92 Q CB -0.231 28.518 28.738 0.019 0.000 0.899 92 Q HN 0.430 nan 8.270 nan 0.000 0.423 93 K N -0.069 120.325 120.400 -0.011 0.000 2.074 93 K HA -0.258 4.060 4.320 -0.002 0.000 0.209 93 K C 2.029 178.603 176.600 -0.043 0.000 1.048 93 K CA 1.722 57.999 56.287 -0.017 0.000 0.926 93 K CB -0.328 32.180 32.500 0.014 0.000 0.713 93 K HN 0.272 nan 8.250 nan 0.000 0.444 94 H N 1.121 120.113 119.070 -0.131 0.000 2.357 94 H HA -0.061 4.494 4.556 -0.002 0.000 0.301 94 H C 2.116 177.298 175.328 -0.244 0.000 1.082 94 H CA 1.695 57.639 56.048 -0.172 0.000 1.342 94 H CB 0.153 29.819 29.762 -0.160 0.000 1.389 94 H HN 0.192 nan 8.280 nan 0.000 0.511 95 Q N -0.688 118.912 119.800 -0.334 0.000 2.084 95 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 95 Q C 2.571 178.440 176.000 -0.218 0.000 0.978 95 Q CA 1.579 57.183 55.803 -0.331 0.000 0.844 95 Q CB -0.147 28.391 28.738 -0.333 0.000 0.898 95 Q HN 0.402 nan 8.270 nan 0.000 0.426 96 S N 0.419 116.021 115.700 -0.162 0.000 2.383 96 S HA -0.166 4.303 4.470 -0.002 0.000 0.229 96 S C 1.839 176.370 174.600 -0.115 0.000 1.030 96 S CA 1.047 59.185 58.200 -0.103 0.000 1.002 96 S CB -0.208 62.951 63.200 -0.069 0.000 0.829 96 S HN 0.363 nan 8.310 nan 0.000 0.467 97 L N 1.853 122.964 121.223 -0.187 0.000 2.046 97 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 97 L C 2.123 178.877 176.870 -0.194 0.000 1.077 97 L CA 2.073 56.793 54.840 -0.201 0.000 0.747 97 L CB -1.007 40.877 42.059 -0.293 0.000 0.896 97 L HN 0.353 nan 8.230 nan 0.000 0.432 98 E N -0.294 119.739 120.200 -0.278 0.000 2.153 98 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 98 E C 2.168 178.733 176.600 -0.058 0.000 0.988 98 E CA 1.034 57.327 56.400 -0.177 0.000 0.811 98 E CB -0.282 29.308 29.700 -0.183 0.000 0.746 98 E HN 0.685 nan 8.360 nan 0.000 0.466 99 A N 1.578 124.366 122.820 -0.053 0.000 1.873 99 A HA -0.237 4.082 4.320 -0.002 0.000 0.215 99 A C 1.975 179.585 177.584 0.044 0.000 1.186 99 A CA 1.347 53.382 52.037 -0.004 0.000 0.616 99 A CB -0.391 18.600 19.000 -0.015 0.000 0.823 99 A HN 0.139 nan 8.150 nan 0.000 0.442 100 E N -0.332 119.908 120.200 0.065 0.000 2.070 100 E HA -0.174 4.174 4.350 -0.002 0.000 0.197 100 E C 2.056 178.811 176.600 0.259 0.000 1.004 100 E CA 1.584 58.086 56.400 0.170 0.000 0.805 100 E CB -0.361 29.467 29.700 0.213 0.000 0.744 100 E HN 0.397 nan 8.360 nan 0.000 0.451 101 V N 1.431 121.494 119.914 0.248 0.000 2.287 101 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 101 V C 2.469 178.718 176.094 0.259 0.000 1.053 101 V CA 1.645 64.125 62.300 0.299 0.000 1.027 101 V CB -0.507 31.375 31.823 0.099 0.000 0.646 101 V HN 0.254 nan 8.190 nan 0.000 0.447 102 Q N 0.362 120.252 119.800 0.151 0.000 2.002 102 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 102 Q C 2.600 178.647 176.000 0.080 0.000 0.988 102 Q CA 2.741 58.617 55.803 0.122 0.000 0.843 102 Q CB -0.988 27.791 28.738 0.068 0.000 0.908 102 Q HN 0.869 nan 8.270 nan 0.000 0.420 103 T N -1.262 113.321 114.554 0.049 0.000 2.720 103 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 103 T C 1.872 176.542 174.700 -0.050 0.000 1.037 103 T CA 1.672 63.773 62.100 0.002 0.000 1.144 103 T CB -0.140 68.729 68.868 0.002 0.000 0.864 103 T HN 0.032 nan 8.240 nan 0.000 0.444 104 K N 1.127 121.486 120.400 -0.068 0.000 2.148 104 K HA 0.083 4.402 4.320 -0.002 0.000 0.204 104 K C 2.618 179.110 176.600 -0.181 0.000 1.050 104 K CA 0.986 57.127 56.287 -0.245 0.000 0.942 104 K CB -0.765 31.364 32.500 -0.617 0.000 0.724 104 K HN 0.363 nan 8.250 nan 0.000 0.446 105 S N 0.194 115.895 115.700 0.001 0.000 2.407 105 S HA -0.229 4.240 4.470 -0.002 0.000 0.235 105 S C 2.002 176.457 174.600 -0.241 0.000 1.036 105 S CA 1.632 59.746 58.200 -0.143 0.000 1.013 105 S CB -0.271 62.993 63.200 0.107 0.000 0.820 105 S HN 0.384 nan 8.310 nan 0.000 0.476 106 R N 0.083 120.493 120.500 -0.150 0.000 2.127 106 R HA 0.037 4.376 4.340 -0.002 0.000 0.238 106 R C 2.366 178.562 176.300 -0.174 0.000 1.134 106 R CA 1.442 57.460 56.100 -0.137 0.000 0.975 106 R CB -0.371 29.872 30.300 -0.094 0.000 0.865 106 R HN 0.500 nan 8.270 nan 0.000 0.447 107 L N -0.162 120.929 121.223 -0.220 0.000 2.093 107 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 107 L C 2.313 179.025 176.870 -0.264 0.000 1.085 107 L CA 1.086 55.788 54.840 -0.230 0.000 0.755 107 L CB -0.123 41.774 42.059 -0.271 0.000 0.904 107 L HN 0.312 nan 8.230 nan 0.000 0.435 108 M N -0.827 118.546 119.600 -0.377 0.000 2.065 108 M HA -0.234 4.245 4.480 -0.002 0.000 0.259 108 M C 2.359 178.490 176.300 -0.281 0.000 1.069 108 M CA 2.079 57.123 55.300 -0.427 0.000 1.110 108 M CB -0.316 31.828 32.600 -0.760 0.000 1.328 108 M HN 0.073 nan 8.290 nan 0.000 0.405 109 S N -0.049 115.503 115.700 -0.247 0.000 2.359 109 S HA -0.237 4.232 4.470 -0.002 0.000 0.224 109 S C 1.890 176.429 174.600 -0.101 0.000 1.035 109 S CA 1.779 59.886 58.200 -0.155 0.000 1.018 109 S CB -0.485 62.639 63.200 -0.127 0.000 0.876 109 S HN 0.659 nan 8.310 nan 0.000 0.448 110 E N 0.559 120.700 120.200 -0.099 0.000 2.110 110 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 110 E C 1.957 178.549 176.600 -0.013 0.000 0.988 110 E CA 0.918 57.285 56.400 -0.056 0.000 0.804 110 E CB -0.126 29.535 29.700 -0.066 0.000 0.745 110 E HN 0.438 nan 8.360 nan 0.000 0.458 111 L N 0.645 121.849 121.223 -0.031 0.000 2.093 111 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 111 L C 2.425 179.378 176.870 0.138 0.000 1.085 111 L CA 1.212 56.093 54.840 0.067 0.000 0.755 111 L CB -0.348 41.667 42.059 -0.073 0.000 0.904 111 L HN 0.171 nan 8.230 nan 0.000 0.435 112 E N 0.230 120.445 120.200 0.025 0.000 2.051 112 E HA -0.281 4.068 4.350 -0.002 0.000 0.192 112 E C 2.082 178.700 176.600 0.030 0.000 0.991 112 E CA 1.220 57.632 56.400 0.021 0.000 0.799 112 E CB -0.078 29.597 29.700 -0.042 0.000 0.748 112 E HN 0.363 nan 8.360 nan 0.000 0.449 113 K N 0.813 121.218 120.400 0.010 0.000 2.009 113 K HA -0.158 4.161 4.320 -0.002 0.000 0.210 113 K C 2.226 178.839 176.600 0.021 0.000 1.049 113 K CA 1.968 58.257 56.287 0.003 0.000 0.929 113 K CB -0.139 32.353 32.500 -0.014 0.000 0.714 113 K HN -0.030 nan 8.250 nan 0.000 0.440 114 T N 1.194 115.783 114.554 0.059 0.000 2.684 114 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 114 T C 1.862 176.615 174.700 0.088 0.000 1.036 114 T CA 1.192 63.337 62.100 0.075 0.000 1.148 114 T CB -0.233 68.752 68.868 0.195 0.000 0.863 114 T HN 0.205 nan 8.240 nan 0.000 0.436 115 R N 1.279 121.861 120.500 0.138 0.000 2.070 115 R HA -0.078 4.261 4.340 -0.002 0.000 0.233 115 R C 2.266 178.603 176.300 0.063 0.000 1.137 115 R CA 1.769 57.915 56.100 0.077 0.000 0.945 115 R CB -0.646 29.659 30.300 0.007 0.000 0.845 115 R HN 0.567 nan 8.270 nan 0.000 0.430 116 E N 0.071 120.292 120.200 0.035 0.000 2.070 116 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 116 E C 2.053 178.660 176.600 0.012 0.000 1.004 116 E CA 1.817 58.235 56.400 0.029 0.000 0.805 116 E CB -0.050 29.658 29.700 0.013 0.000 0.744 116 E HN 0.520 nan 8.360 nan 0.000 0.451 117 E N -0.068 120.116 120.200 -0.026 0.000 2.060 117 E HA -0.070 4.279 4.350 -0.002 0.000 0.189 117 E C 2.090 178.601 176.600 -0.148 0.000 0.974 117 E CA 0.418 56.777 56.400 -0.069 0.000 0.808 117 E CB 0.068 29.725 29.700 -0.071 0.000 0.768 117 E HN -0.011 nan 8.360 nan 0.000 0.453 118 R N -0.247 120.092 120.500 -0.268 0.000 2.300 118 R HA 0.065 4.404 4.340 -0.002 0.000 0.199 118 R C -0.308 175.450 176.300 -0.903 0.000 0.920 118 R CA 0.283 56.034 56.100 -0.583 0.000 1.046 118 R CB 0.383 30.217 30.300 -0.776 0.000 0.984 118 R HN 0.007 nan 8.270 nan 0.000 0.493 119 F N -0.255 119.569 119.950 -0.209 0.000 2.593 119 F HA 0.259 4.785 4.527 -0.002 0.000 0.336 119 F C 0.253 176.055 175.800 0.002 0.000 1.491 119 F CA -0.591 57.223 58.000 -0.310 0.000 1.114 119 F CB 1.058 39.749 39.000 -0.515 0.000 1.468 119 F HN -0.203 nan 8.300 nan 0.000 0.579 120 T N 0.785 115.413 114.554 0.124 0.000 2.793 120 T HA 0.365 4.714 4.350 -0.002 0.000 0.299 120 T C 0.954 175.554 174.700 -0.167 0.000 1.038 120 T CA -0.608 61.536 62.100 0.074 0.000 0.948 120 T CB 0.519 69.386 68.868 -0.001 0.000 1.231 120 T HN 0.085 nan 8.240 nan 0.000 0.538 121 M N 1.240 120.630 119.600 -0.350 0.000 2.251 121 M HA 0.199 4.678 4.480 -0.002 0.000 0.343 121 M C 1.571 177.765 176.300 -0.178 0.000 1.245 121 M CA 1.244 56.292 55.300 -0.420 0.000 1.061 121 M CB -0.590 31.867 32.600 -0.238 0.000 1.723 121 M HN 1.077 nan 8.290 nan 0.000 0.449 122 G N 1.595 110.315 108.800 -0.134 0.000 2.132 122 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.228 122 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.228 122 G C -0.140 174.768 174.900 0.015 0.000 1.000 122 G CA 0.039 45.109 45.100 -0.050 0.000 0.693 122 G HN 0.890 nan 8.290 nan 0.000 0.515 123 H N 0.080 119.131 119.070 -0.032 0.000 2.600 123 H HA 0.603 5.158 4.556 -0.002 0.000 0.357 123 H C 1.465 176.846 175.328 0.088 0.000 1.106 123 H CA 0.213 56.294 56.048 0.055 0.000 1.193 123 H CB 1.857 31.697 29.762 0.129 0.000 1.594 123 H HN 0.021 nan 8.280 nan 0.000 0.526 124 S N 3.056 118.889 115.700 0.220 0.000 2.365 124 S HA -0.174 4.295 4.470 -0.002 0.000 0.225 124 S C 1.667 176.444 174.600 0.295 0.000 1.039 124 S CA 1.333 59.658 58.200 0.210 0.000 1.033 124 S CB -0.112 63.145 63.200 0.094 0.000 0.887 124 S HN 0.655 nan 8.310 nan 0.000 0.447 125 A N 0.772 123.887 122.820 0.491 0.000 2.412 125 A HA 0.269 4.588 4.320 -0.002 0.000 0.253 125 A C 1.288 178.829 177.584 -0.073 0.000 1.334 125 A CA 0.050 52.135 52.037 0.080 0.000 0.929 125 A CB -0.687 18.252 19.000 -0.101 0.000 0.983 125 A HN 0.533 nan 8.150 nan 0.000 0.508 126 H N 0.504 119.571 119.070 -0.005 0.000 2.276 126 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 126 H C 1.792 177.071 175.328 -0.082 0.000 1.073 126 H CA 2.199 58.223 56.048 -0.040 0.000 1.311 126 H CB 0.263 30.048 29.762 0.038 0.000 1.379 126 H HN 0.388 nan 8.280 nan 0.000 0.494 127 E N 0.457 120.620 120.200 -0.062 0.000 2.106 127 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 127 E C 2.222 178.731 176.600 -0.151 0.000 0.984 127 E CA 0.939 57.267 56.400 -0.120 0.000 0.806 127 E CB -0.170 29.514 29.700 -0.026 0.000 0.750 127 E HN 0.679 nan 8.360 nan 0.000 0.458 128 E N 0.328 120.442 120.200 -0.144 0.000 2.047 128 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 128 E C 2.008 178.462 176.600 -0.244 0.000 0.987 128 E CA 1.876 58.162 56.400 -0.189 0.000 0.799 128 E CB 0.092 29.703 29.700 -0.148 0.000 0.752 128 E HN 0.316 nan 8.360 nan 0.000 0.449 129 T N -1.175 113.188 114.554 -0.319 0.000 2.951 129 T HA -0.027 4.322 4.350 -0.002 0.000 0.268 129 T C 1.753 176.334 174.700 -0.199 0.000 1.073 129 T CA 0.673 62.539 62.100 -0.390 0.000 1.134 129 T CB -0.061 68.106 68.868 -1.169 0.000 0.884 129 T HN 0.019 nan 8.240 nan 0.000 0.479 130 K N 1.076 121.328 120.400 -0.248 0.000 2.148 130 K HA 0.163 4.482 4.320 -0.002 0.000 0.204 130 K C 2.731 179.277 176.600 -0.090 0.000 1.050 130 K CA 1.042 57.220 56.287 -0.182 0.000 0.942 130 K CB -0.387 31.950 32.500 -0.271 0.000 0.724 130 K HN 0.485 nan 8.250 nan 0.000 0.446 131 A N 1.362 124.116 122.820 -0.110 0.000 1.855 131 A HA -0.186 4.132 4.320 -0.002 0.000 0.215 131 A C 1.856 179.432 177.584 -0.013 0.000 1.191 131 A CA 1.313 53.297 52.037 -0.087 0.000 0.613 131 A CB -0.718 18.192 19.000 -0.149 0.000 0.829 131 A HN 0.235 nan 8.150 nan 0.000 0.442 132 H N 0.005 119.091 119.070 0.028 0.000 2.319 132 H HA -0.128 4.427 4.556 -0.002 0.000 0.297 132 H C 2.141 177.478 175.328 0.015 0.000 1.097 132 H CA 1.758 57.827 56.048 0.035 0.000 1.285 132 H CB -0.385 29.427 29.762 0.084 0.000 1.368 132 H HN 0.348 nan 8.280 nan 0.000 0.495 133 I N 0.916 121.596 120.570 0.184 0.000 2.361 133 I HA -0.186 3.983 4.170 -0.002 0.000 0.251 133 I C 2.324 178.444 176.117 0.004 0.000 1.133 133 I CA 1.036 62.383 61.300 0.078 0.000 1.413 133 I CB -0.531 37.519 38.000 0.084 0.000 1.073 133 I HN 0.249 nan 8.210 nan 0.000 0.424 134 E N 0.927 121.124 120.200 -0.004 0.000 2.072 134 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 134 E C 2.034 178.611 176.600 -0.037 0.000 0.985 134 E CA 1.077 57.434 56.400 -0.071 0.000 0.801 134 E CB 0.042 29.713 29.700 -0.049 0.000 0.750 134 E HN 0.479 nan 8.360 nan 0.000 0.452 135 E N 0.566 120.813 120.200 0.079 0.000 2.085 135 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 135 E C 2.238 178.918 176.600 0.132 0.000 0.994 135 E CA 0.889 57.379 56.400 0.151 0.000 0.801 135 E CB -0.154 29.639 29.700 0.155 0.000 0.743 135 E HN 0.176 nan 8.360 nan 0.000 0.453 136 L N 0.100 121.372 121.223 0.082 0.000 2.056 136 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 136 L C 2.477 179.417 176.870 0.116 0.000 1.078 136 L CA 1.091 55.986 54.840 0.091 0.000 0.749 136 L CB -0.317 41.749 42.059 0.011 0.000 0.901 136 L HN 0.040 nan 8.230 nan 0.000 0.433 137 R N -0.897 119.608 120.500 0.008 0.000 2.096 137 R HA -0.199 4.140 4.340 -0.002 0.000 0.240 137 R C 2.397 178.746 176.300 0.080 0.000 1.139 137 R CA 1.521 57.619 56.100 -0.003 0.000 0.952 137 R CB -0.554 29.660 30.300 -0.144 0.000 0.854 137 R HN 0.437 nan 8.270 nan 0.000 0.436 138 H N 0.533 119.674 119.070 0.117 0.000 2.353 138 H HA -0.093 4.461 4.556 -0.002 0.000 0.300 138 H C 2.244 177.642 175.328 0.118 0.000 1.090 138 H CA 1.314 57.422 56.048 0.101 0.000 1.327 138 H CB -0.298 29.505 29.762 0.068 0.000 1.383 138 H HN 0.175 nan 8.280 nan 0.000 0.508 139 L N -0.667 120.712 121.223 0.260 0.000 2.083 139 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 139 L C 2.723 179.723 176.870 0.217 0.000 1.083 139 L CA 0.785 55.746 54.840 0.202 0.000 0.752 139 L CB -0.355 41.819 42.059 0.192 0.000 0.899 139 L HN 0.401 nan 8.230 nan 0.000 0.433 140 W N 1.491 122.832 121.300 0.068 0.000 2.338 140 W HA -0.244 4.415 4.660 -0.002 0.000 0.304 140 W C 2.039 178.593 176.519 0.059 0.000 1.212 140 W CA 1.718 59.099 57.345 0.061 0.000 1.264 140 W CB -0.042 29.439 29.460 0.034 0.000 1.142 140 W HN 0.285 nan 8.180 nan 0.000 0.512 141 D N 0.573 121.090 120.400 0.195 0.000 2.123 141 D HA -0.212 4.426 4.640 -0.002 0.000 0.196 141 D C 2.008 178.310 176.300 0.004 0.000 0.992 141 D CA 1.454 55.511 54.000 0.095 0.000 0.833 141 D CB -0.792 40.097 40.800 0.147 0.000 0.954 141 D HN 0.140 nan 8.370 nan 0.000 0.455 142 L N 0.453 121.687 121.223 0.017 0.000 1.994 142 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 142 L C 2.137 178.954 176.870 -0.087 0.000 1.071 142 L CA 1.349 56.178 54.840 -0.019 0.000 0.745 142 L CB -0.846 41.215 42.059 0.004 0.000 0.892 142 L HN 0.024 nan 8.230 nan 0.000 0.431 143 L N -0.667 120.461 121.223 -0.159 0.000 2.013 143 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 143 L C 2.390 179.109 176.870 -0.252 0.000 1.073 143 L CA 1.942 56.631 54.840 -0.251 0.000 0.753 143 L CB -0.771 41.031 42.059 -0.428 0.000 0.890 143 L HN 0.316 nan 8.230 nan 0.000 0.432 144 L N -0.760 120.284 121.223 -0.299 0.000 2.042 144 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 144 L C 2.578 179.397 176.870 -0.086 0.000 1.076 144 L CA 1.898 56.621 54.840 -0.195 0.000 0.749 144 L CB -0.705 41.263 42.059 -0.151 0.000 0.893 144 L HN 0.487 nan 8.230 nan 0.000 0.432 145 E N 0.315 120.477 120.200 -0.063 0.000 2.077 145 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 145 E C 2.257 178.839 176.600 -0.030 0.000 0.989 145 E CA 1.032 57.414 56.400 -0.030 0.000 0.800 145 E CB 0.109 29.797 29.700 -0.019 0.000 0.746 145 E HN 0.233 nan 8.360 nan 0.000 0.452 146 L N 0.635 121.830 121.223 -0.047 0.000 2.109 146 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 146 L C 2.782 179.646 176.870 -0.010 0.000 1.086 146 L CA 2.125 56.941 54.840 -0.040 0.000 0.760 146 L CB -0.984 41.038 42.059 -0.061 0.000 0.910 146 L HN 0.359 nan 8.230 nan 0.000 0.437 147 T N -3.119 111.430 114.554 -0.009 0.000 2.857 147 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 147 T C 1.954 176.745 174.700 0.152 0.000 1.048 147 T CA 1.006 63.162 62.100 0.094 0.000 1.139 147 T CB -0.471 68.385 68.868 -0.021 0.000 0.874 147 T HN 0.114 nan 8.240 nan 0.000 0.455 148 L N 1.178 122.438 121.223 0.061 0.000 2.046 148 L HA 0.086 4.425 4.340 -0.002 0.000 0.208 148 L C 2.512 179.400 176.870 0.029 0.000 1.077 148 L CA 1.856 56.732 54.840 0.060 0.000 0.747 148 L CB -0.646 41.430 42.059 0.029 0.000 0.896 148 L HN 0.334 nan 8.230 nan 0.000 0.432 149 E N -0.656 119.548 120.200 0.007 0.000 2.046 149 E HA -0.258 4.091 4.350 -0.002 0.000 0.190 149 E C 2.128 178.702 176.600 -0.044 0.000 0.982 149 E CA 1.243 57.634 56.400 -0.015 0.000 0.800 149 E CB -0.122 29.567 29.700 -0.018 0.000 0.756 149 E HN 0.436 nan 8.360 nan 0.000 0.449 150 K N 0.601 120.970 120.400 -0.052 0.000 2.032 150 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 150 K C 2.173 178.607 176.600 -0.277 0.000 1.048 150 K CA 1.631 57.844 56.287 -0.124 0.000 0.927 150 K CB -0.412 32.034 32.500 -0.090 0.000 0.712 150 K HN 0.152 nan 8.250 nan 0.000 0.441 151 G N 1.246 109.810 108.800 -0.393 0.000 2.553 151 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 151 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 151 G C 1.089 175.922 174.900 -0.112 0.000 1.195 151 G CA 1.411 46.254 45.100 -0.429 0.000 0.779 151 G HN 0.390 nan 8.290 nan 0.000 0.577 152 D N 0.248 120.619 120.400 -0.049 0.000 2.190 152 D HA -0.096 4.543 4.640 -0.002 0.000 0.200 152 D C 2.666 178.937 176.300 -0.049 0.000 0.992 152 D CA 0.986 54.969 54.000 -0.029 0.000 0.854 152 D CB -0.239 40.552 40.800 -0.014 0.000 0.936 152 D HN 0.476 nan 8.370 nan 0.000 0.462 153 Q N -0.087 119.676 119.800 -0.061 0.000 2.020 153 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 153 Q C 2.570 178.536 176.000 -0.057 0.000 0.982 153 Q CA 0.772 56.545 55.803 -0.049 0.000 0.838 153 Q CB -0.127 28.587 28.738 -0.040 0.000 0.899 153 Q HN 0.297 nan 8.270 nan 0.000 0.423 154 L N 0.426 121.610 121.223 -0.066 0.000 2.013 154 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 154 L C 2.422 179.195 176.870 -0.163 0.000 1.073 154 L CA 1.085 55.891 54.840 -0.057 0.000 0.753 154 L CB -0.583 41.512 42.059 0.061 0.000 0.890 154 L HN 0.313 nan 8.230 nan 0.000 0.432 155 L N -0.512 120.595 121.223 -0.194 0.000 2.043 155 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 155 L C 2.865 179.641 176.870 -0.158 0.000 1.075 155 L CA 1.530 56.221 54.840 -0.248 0.000 0.752 155 L CB -0.361 41.613 42.059 -0.141 0.000 0.891 155 L HN 0.267 nan 8.230 nan 0.000 0.432 156 R N -0.779 119.661 120.500 -0.100 0.000 2.119 156 R HA -0.006 4.332 4.340 -0.002 0.000 0.222 156 R C 1.953 178.214 176.300 -0.065 0.000 1.088 156 R CA 0.935 56.993 56.100 -0.069 0.000 0.984 156 R CB -0.204 30.068 30.300 -0.047 0.000 0.884 156 R HN 0.277 nan 8.270 nan 0.000 0.447 157 A N 0.837 123.617 122.820 -0.068 0.000 2.259 157 A HA 0.172 4.491 4.320 -0.002 0.000 0.208 157 A C -0.144 177.401 177.584 -0.065 0.000 1.201 157 A CA -0.058 51.947 52.037 -0.052 0.000 0.824 157 A CB -0.298 18.682 19.000 -0.034 0.000 0.838 157 A HN 0.148 nan 8.150 nan 0.000 0.485 158 L N 0.000 121.164 121.223 -0.098 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 158 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 158 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502