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 3gzx_1_A DATA FIRST_RESID 18 DATA SEQUENCE NWTPDAIRAL VDQDNGKLDA RIYADQDLYQ LELERVFGRS WLMLGHETHI DATA SEQUENCE PKIGDYLTTY MGEDPVIMVR QKDQSIKVFL NQCRHRGMRI VRSDGGNAKA DATA SEQUENCE FTCTYHGWAY DIAGNLVNVP FEKEAFCDKK EGDCGFDKAD WGPLQARVET DATA SEQUENCE YKGLVFANWD PEAPDLKTYL SDAMPYMDVM LDRTEAGTEA IGGIQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTM SHLSGVLAGL PPEMDLTQIQ LSKNGNQFRS DATA SEQUENCE AWGGHGAGWF INDSSILLSV VGPKITQYWT QGPAAEKAAR RVPQLPILDM DATA SEQUENCE FGQHMTVFPT CSFLPGINTI RTWHPRGPNE VEVWAFVLVD ADAPEDIKEE DATA SEQUENCE FRLQNIRTFN AGGVFEQDDG ENWVEIQRVM RGHKAKSTSL CAKMGLNVPN DATA SEQUENCE KNNPAYPGKT AYVYAEEAAR GMYHHWSRMM SEPSWDTLKP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.449 175.510 -0.102 0.000 1.280 18 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 18 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 19 W N 2.608 123.903 121.300 -0.009 0.000 2.361 19 W HA 0.440 5.101 4.660 0.001 0.000 0.309 19 W C 0.719 177.219 176.519 -0.032 0.000 1.122 19 W CA -0.309 57.026 57.345 -0.016 0.000 1.208 19 W CB 1.426 30.876 29.460 -0.017 0.000 1.246 19 W HN 0.420 nan 8.180 nan 0.000 0.490 20 T N 0.784 115.434 114.554 0.161 0.000 2.922 20 T HA 0.287 4.638 4.350 0.001 0.000 0.285 20 T C -1.897 172.859 174.700 0.093 0.000 1.005 20 T CA -1.919 60.232 62.100 0.085 0.000 1.061 20 T CB 1.766 70.651 68.868 0.029 0.000 1.007 20 T HN 0.093 nan 8.240 nan 0.000 0.502 21 P HA -0.102 nan 4.420 nan 0.000 0.216 21 P C 0.967 178.273 177.300 0.009 0.000 1.150 21 P CA 1.039 64.135 63.100 -0.006 0.000 0.843 21 P CB 0.048 31.729 31.700 -0.031 0.000 0.787 22 D N -0.974 119.440 120.400 0.024 0.000 2.144 22 D HA -0.074 4.566 4.640 0.001 0.000 0.200 22 D C 1.999 178.338 176.300 0.065 0.000 0.978 22 D CA 1.431 55.449 54.000 0.030 0.000 0.833 22 D CB -0.718 40.093 40.800 0.019 0.000 0.961 22 D HN 0.072 nan 8.370 nan 0.000 0.470 23 A N 0.445 123.329 122.820 0.107 0.000 1.969 23 A HA -0.074 4.246 4.320 0.001 0.000 0.218 23 A C 2.310 180.077 177.584 0.305 0.000 1.169 23 A CA 0.674 52.827 52.037 0.193 0.000 0.635 23 A CB -0.528 18.581 19.000 0.182 0.000 0.810 23 A HN 0.175 nan 8.150 nan 0.000 0.445 24 I N -1.071 119.637 120.570 0.230 0.000 2.286 24 I HA -0.196 3.975 4.170 0.001 0.000 0.245 24 I C 2.664 178.807 176.117 0.043 0.000 1.104 24 I CA 1.030 62.381 61.300 0.085 0.000 1.397 24 I CB -0.295 37.659 38.000 -0.077 0.000 1.072 24 I HN 0.227 nan 8.210 nan 0.000 0.417 25 R N 0.775 121.288 120.500 0.021 0.000 2.152 25 R HA -0.086 4.255 4.340 0.001 0.000 0.232 25 R C 2.302 178.632 176.300 0.051 0.000 1.117 25 R CA 1.266 57.373 56.100 0.013 0.000 0.981 25 R CB -0.342 29.954 30.300 -0.007 0.000 0.870 25 R HN 0.356 nan 8.270 nan 0.000 0.451 26 A N 0.826 123.688 122.820 0.070 0.000 2.119 26 A HA -0.047 4.273 4.320 0.001 0.000 0.217 26 A C 1.992 179.615 177.584 0.065 0.000 1.153 26 A CA 0.777 52.855 52.037 0.067 0.000 0.692 26 A CB -0.275 18.770 19.000 0.075 0.000 0.799 26 A HN 0.176 nan 8.150 nan 0.000 0.458 27 L N -0.810 120.463 121.223 0.083 0.000 2.217 27 L HA -0.004 4.337 4.340 0.001 0.000 0.211 27 L C -0.088 176.769 176.870 -0.023 0.000 1.107 27 L CA 0.368 55.233 54.840 0.041 0.000 0.783 27 L CB -0.182 41.911 42.059 0.057 0.000 0.919 27 L HN 0.117 nan 8.230 nan 0.000 0.442 28 V N -0.289 119.640 119.914 0.025 0.000 2.444 28 V HA 0.295 4.416 4.120 0.001 0.000 0.294 28 V C -1.063 175.054 176.094 0.039 0.000 1.022 28 V CA -0.662 61.642 62.300 0.006 0.000 0.850 28 V CB 2.000 33.874 31.823 0.085 0.000 0.992 28 V HN -0.047 nan 8.190 nan 0.000 0.426 29 D N 3.443 123.849 120.400 0.010 0.000 2.446 29 D HA 0.266 4.906 4.640 0.001 0.000 0.251 29 D C 0.923 177.230 176.300 0.012 0.000 1.137 29 D CA -0.390 53.623 54.000 0.021 0.000 0.890 29 D CB 1.859 42.662 40.800 0.004 0.000 1.071 29 D HN 0.702 nan 8.370 nan 0.000 0.528 30 Q N 1.664 121.480 119.800 0.026 0.000 2.245 30 Q HA -0.050 4.291 4.340 0.001 0.000 0.201 30 Q C 0.265 176.244 176.000 -0.035 0.000 0.955 30 Q CA 0.801 56.597 55.803 -0.011 0.000 0.870 30 Q CB 0.313 29.018 28.738 -0.054 0.000 0.945 30 Q HN 0.161 nan 8.270 nan 0.000 0.461 31 D N 0.923 121.305 120.400 -0.029 0.000 2.224 31 D HA -0.055 4.585 4.640 0.001 0.000 0.205 31 D C 0.987 177.275 176.300 -0.019 0.000 0.965 31 D CA 0.723 54.706 54.000 -0.029 0.000 0.852 31 D CB 0.046 40.834 40.800 -0.021 0.000 0.947 31 D HN 0.348 nan 8.370 nan 0.000 0.494 32 N N -0.560 118.132 118.700 -0.014 0.000 2.184 32 N HA 0.115 4.856 4.740 0.001 0.000 0.206 32 N C 0.726 176.227 175.510 -0.014 0.000 1.151 32 N CA 0.498 53.541 53.050 -0.012 0.000 0.878 32 N CB 1.455 39.937 38.487 -0.008 0.000 1.014 32 N HN 0.076 nan 8.380 nan 0.000 0.512 33 G N 1.749 110.539 108.800 -0.017 0.000 2.324 33 G HA2 -0.281 3.679 3.960 0.001 0.000 0.292 33 G HA3 -0.281 3.679 3.960 0.001 0.000 0.292 33 G C -0.362 174.521 174.900 -0.028 0.000 1.079 33 G CA 0.259 45.347 45.100 -0.019 0.000 1.026 33 G HN 0.262 nan 8.290 nan 0.000 0.506 34 K N -0.647 119.730 120.400 -0.037 0.000 2.427 34 K HA 0.733 5.054 4.320 0.001 0.000 0.252 34 K C -0.197 176.347 176.600 -0.093 0.000 0.931 34 K CA -0.829 55.428 56.287 -0.051 0.000 0.793 34 K CB 2.082 34.562 32.500 -0.032 0.000 1.211 34 K HN 0.163 nan 8.250 nan 0.000 0.426 35 L N 1.617 122.763 121.223 -0.128 0.000 2.385 35 L HA 0.330 4.670 4.340 0.001 0.000 0.273 35 L C -0.622 176.150 176.870 -0.164 0.000 0.990 35 L CA -0.947 53.759 54.840 -0.223 0.000 0.821 35 L CB 1.883 43.715 42.059 -0.378 0.000 1.279 35 L HN 0.586 nan 8.230 nan 0.000 0.412 36 D N 1.996 122.289 120.400 -0.178 0.000 2.317 36 D HA 0.206 4.847 4.640 0.001 0.000 0.252 36 D C 0.764 176.964 176.300 -0.168 0.000 1.174 36 D CA 0.002 53.932 54.000 -0.117 0.000 0.866 36 D CB 2.213 42.977 40.800 -0.060 0.000 1.127 36 D HN 0.681 nan 8.370 nan 0.000 0.467 37 A N 5.092 127.880 122.820 -0.054 0.000 2.125 37 A HA -0.159 4.161 4.320 0.001 0.000 0.219 37 A C 2.025 179.610 177.584 0.002 0.000 1.156 37 A CA 0.858 52.924 52.037 0.050 0.000 0.671 37 A CB -0.157 18.905 19.000 0.103 0.000 0.794 37 A HN 0.659 nan 8.150 nan 0.000 0.459 38 R N -0.046 120.424 120.500 -0.051 0.000 2.193 38 R HA -0.124 4.217 4.340 0.001 0.000 0.229 38 R C 1.990 178.204 176.300 -0.144 0.000 1.110 38 R CA 1.469 57.553 56.100 -0.026 0.000 0.988 38 R CB -0.701 29.641 30.300 0.071 0.000 0.871 38 R HN 0.872 nan 8.270 nan 0.000 0.458 39 I N -2.569 117.773 120.570 -0.380 0.000 2.454 39 I HA -0.250 3.920 4.170 0.001 0.000 0.254 39 I C 1.056 176.811 176.117 -0.603 0.000 1.156 39 I CA 1.540 62.473 61.300 -0.612 0.000 1.433 39 I CB -0.359 36.963 38.000 -1.131 0.000 1.082 39 I HN 0.062 nan 8.210 nan 0.000 0.432 40 Y N 0.968 121.093 120.300 -0.293 0.000 2.510 40 Y HA 0.395 4.946 4.550 0.001 0.000 0.273 40 Y C 2.364 178.212 175.900 -0.087 0.000 1.119 40 Y CA 0.326 58.251 58.100 -0.292 0.000 1.286 40 Y CB 0.233 38.515 38.460 -0.298 0.000 1.061 40 Y HN 0.269 nan 8.280 nan 0.000 0.542 41 A N -1.581 121.292 122.820 0.088 0.000 2.263 41 A HA 0.043 4.364 4.320 0.001 0.000 0.200 41 A C 0.166 177.804 177.584 0.089 0.000 1.428 41 A CA -0.293 51.801 52.037 0.096 0.000 1.050 41 A CB 0.170 19.235 19.000 0.108 0.000 1.226 41 A HN 0.147 nan 8.150 nan 0.000 0.501 42 D N 0.719 121.172 120.400 0.087 0.000 2.434 42 D HA 0.017 4.658 4.640 0.001 0.000 0.252 42 D C 0.444 176.836 176.300 0.153 0.000 1.185 42 D CA 0.105 54.181 54.000 0.127 0.000 0.886 42 D CB 0.840 41.718 40.800 0.130 0.000 1.148 42 D HN 0.257 nan 8.370 nan 0.000 0.483 43 Q N 2.927 122.825 119.800 0.163 0.000 2.119 43 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 43 Q C 1.117 177.249 176.000 0.220 0.000 0.972 43 Q CA 1.080 56.991 55.803 0.179 0.000 0.847 43 Q CB 0.139 28.959 28.738 0.136 0.000 0.903 43 Q HN 0.626 nan 8.270 nan 0.000 0.433 44 D N 0.615 121.146 120.400 0.217 0.000 2.144 44 D HA -0.077 4.563 4.640 0.001 0.000 0.200 44 D C 2.112 178.474 176.300 0.103 0.000 0.978 44 D CA 0.613 54.745 54.000 0.220 0.000 0.833 44 D CB -0.020 41.005 40.800 0.376 0.000 0.961 44 D HN 0.203 nan 8.370 nan 0.000 0.470 45 L N -0.102 121.115 121.223 -0.011 0.000 2.141 45 L HA -0.183 4.157 4.340 0.001 0.000 0.209 45 L C 2.465 179.385 176.870 0.083 0.000 1.094 45 L CA 0.789 55.538 54.840 -0.151 0.000 0.763 45 L CB -0.376 41.535 42.059 -0.247 0.000 0.908 45 L HN 0.050 nan 8.230 nan 0.000 0.437 46 Y N 0.610 120.962 120.300 0.086 0.000 2.200 46 Y HA -0.249 4.301 4.550 0.001 0.000 0.290 46 Y C 2.747 178.726 175.900 0.133 0.000 1.137 46 Y CA 1.419 59.618 58.100 0.166 0.000 1.163 46 Y CB -0.023 38.529 38.460 0.153 0.000 0.988 46 Y HN 0.140 nan 8.280 nan 0.000 0.518 47 Q N 0.312 120.163 119.800 0.085 0.000 2.124 47 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 47 Q C 2.381 178.340 176.000 -0.068 0.000 0.977 47 Q CA 1.643 57.441 55.803 -0.008 0.000 0.850 47 Q CB -0.492 28.294 28.738 0.081 0.000 0.901 47 Q HN 0.567 nan 8.270 nan 0.000 0.429 48 L N 0.365 121.556 121.223 -0.054 0.000 2.141 48 L HA -0.144 4.197 4.340 0.001 0.000 0.209 48 L C 2.215 179.012 176.870 -0.121 0.000 1.094 48 L CA 0.855 55.638 54.840 -0.095 0.000 0.763 48 L CB -0.292 41.686 42.059 -0.134 0.000 0.908 48 L HN 0.228 nan 8.230 nan 0.000 0.437 49 E N 0.302 120.452 120.200 -0.084 0.000 2.077 49 E HA -0.200 4.151 4.350 0.001 0.000 0.193 49 E C 2.345 178.980 176.600 0.057 0.000 0.989 49 E CA 0.992 57.396 56.400 0.007 0.000 0.800 49 E CB -0.080 29.776 29.700 0.259 0.000 0.746 49 E HN 0.470 nan 8.360 nan 0.000 0.452 50 L N 0.595 121.767 121.223 -0.083 0.000 2.083 50 L HA -0.206 4.134 4.340 0.001 0.000 0.209 50 L C 2.544 179.418 176.870 0.007 0.000 1.083 50 L CA 1.105 55.916 54.840 -0.049 0.000 0.752 50 L CB -0.204 41.732 42.059 -0.206 0.000 0.899 50 L HN 0.114 nan 8.230 nan 0.000 0.433 51 E N 0.475 120.651 120.200 -0.040 0.000 2.042 51 E HA -0.107 4.244 4.350 0.001 0.000 0.189 51 E C 2.203 178.778 176.600 -0.041 0.000 0.974 51 E CA 1.110 57.486 56.400 -0.039 0.000 0.806 51 E CB 0.138 29.804 29.700 -0.056 0.000 0.769 51 E HN 0.212 nan 8.360 nan 0.000 0.451 52 R N -0.692 119.752 120.500 -0.094 0.000 2.254 52 R HA 0.190 4.531 4.340 0.001 0.000 0.195 52 R C 1.719 177.922 176.300 -0.162 0.000 0.957 52 R CA 0.568 56.576 56.100 -0.153 0.000 1.024 52 R CB 0.616 30.777 30.300 -0.230 0.000 0.952 52 R HN 0.079 nan 8.270 nan 0.000 0.484 53 V N -0.790 119.035 119.914 -0.148 0.000 2.784 53 V HA 0.031 4.152 4.120 0.001 0.000 0.231 53 V C 1.414 177.381 176.094 -0.210 0.000 1.128 53 V CA 0.837 63.010 62.300 -0.212 0.000 1.178 53 V CB -0.360 31.248 31.823 -0.359 0.000 0.943 53 V HN 0.040 nan 8.190 nan 0.000 0.500 54 F N 1.881 121.777 119.950 -0.090 0.000 2.293 54 F HA 0.065 4.593 4.527 0.001 0.000 0.300 54 F C 2.312 178.147 175.800 0.059 0.000 1.086 54 F CA 1.361 59.315 58.000 -0.076 0.000 1.375 54 F CB -0.705 38.201 39.000 -0.157 0.000 1.045 54 F HN 0.272 nan 8.300 nan 0.000 0.516 55 G N 0.237 109.171 108.800 0.224 0.000 2.650 55 G HA2 -0.105 3.855 3.960 0.001 0.000 0.214 55 G HA3 -0.105 3.855 3.960 0.001 0.000 0.214 55 G C 1.299 176.357 174.900 0.264 0.000 1.136 55 G CA 0.357 45.611 45.100 0.257 0.000 0.789 55 G HN 0.472 nan 8.290 nan 0.000 0.536 56 R N -1.141 119.476 120.500 0.195 0.000 2.544 56 R HA 0.343 4.683 4.340 0.001 0.000 0.426 56 R C -0.341 176.100 176.300 0.235 0.000 0.943 56 R CA -0.274 55.968 56.100 0.236 0.000 1.162 56 R CB 0.100 30.636 30.300 0.393 0.000 1.588 56 R HN 0.051 nan 8.270 nan 0.000 0.563 57 S N 0.670 116.443 115.700 0.121 0.000 2.654 57 S HA 0.365 4.835 4.470 0.001 0.000 0.283 57 S C -1.046 173.439 174.600 -0.191 0.000 1.180 57 S CA -0.627 57.649 58.200 0.127 0.000 1.021 57 S CB 0.721 64.055 63.200 0.225 0.000 1.018 57 S HN 0.242 nan 8.310 nan 0.000 0.532 58 W N 2.369 123.446 121.300 -0.372 0.000 2.388 58 W HA 0.471 5.131 4.660 0.001 0.000 0.308 58 W C -0.626 175.974 176.519 0.136 0.000 1.263 58 W CA -0.324 56.864 57.345 -0.262 0.000 1.286 58 W CB 0.018 29.098 29.460 -0.633 0.000 1.294 58 W HN 0.273 nan 8.180 nan 0.000 0.493 59 L N 4.825 126.265 121.223 0.362 0.000 2.329 59 L HA 0.494 4.835 4.340 0.001 0.000 0.279 59 L C 0.220 177.191 176.870 0.168 0.000 1.014 59 L CA -1.165 53.840 54.840 0.275 0.000 0.814 59 L CB 1.536 43.666 42.059 0.117 0.000 1.257 59 L HN 0.341 nan 8.230 nan 0.000 0.424 60 M N 3.153 122.733 119.600 -0.034 0.000 2.188 60 M HA 0.227 4.707 4.480 0.001 0.000 0.354 60 M C 0.150 176.364 176.300 -0.143 0.000 1.342 60 M CA 0.089 55.137 55.300 -0.420 0.000 1.117 60 M CB 0.784 33.099 32.600 -0.476 0.000 1.670 60 M HN 0.700 nan 8.290 nan 0.000 0.466 61 L N 3.754 124.901 121.223 -0.128 0.000 2.537 61 L HA 0.487 4.828 4.340 0.001 0.000 0.224 61 L C 0.997 177.894 176.870 0.045 0.000 1.065 61 L CA 0.153 54.980 54.840 -0.022 0.000 0.860 61 L CB 0.313 42.335 42.059 -0.062 0.000 1.086 61 L HN 0.921 nan 8.230 nan 0.000 0.482 62 G N -1.922 106.912 108.800 0.056 0.000 2.360 62 G HA2 0.111 4.072 3.960 0.001 0.000 0.276 62 G HA3 0.111 4.072 3.960 0.001 0.000 0.276 62 G C -1.945 173.078 174.900 0.205 0.000 1.256 62 G CA -0.614 44.570 45.100 0.141 0.000 0.890 62 G HN -0.046 nan 8.290 nan 0.000 0.486 63 H N 0.263 119.413 119.070 0.134 0.000 2.670 63 H HA 0.447 5.004 4.556 0.001 0.000 0.361 63 H C 0.872 176.152 175.328 -0.080 0.000 1.169 63 H CA -0.233 55.779 56.048 -0.060 0.000 1.198 63 H CB 2.341 31.933 29.762 -0.283 0.000 1.700 63 H HN 0.616 nan 8.280 nan 0.000 0.542 64 E N 0.724 120.703 120.200 -0.368 0.000 2.204 64 E HA -0.131 4.220 4.350 0.001 0.000 0.195 64 E C 1.507 178.098 176.600 -0.014 0.000 0.990 64 E CA 1.712 58.017 56.400 -0.159 0.000 0.821 64 E CB 0.194 29.764 29.700 -0.217 0.000 0.750 64 E HN 0.682 nan 8.360 nan 0.000 0.477 65 T N -2.412 112.219 114.554 0.128 0.000 3.072 65 T HA -0.097 4.253 4.350 0.001 0.000 0.266 65 T C 1.387 176.039 174.700 -0.080 0.000 1.127 65 T CA 0.862 62.975 62.100 0.022 0.000 1.107 65 T CB -0.367 68.495 68.868 -0.010 0.000 0.910 65 T HN 0.305 nan 8.240 nan 0.000 0.513 66 H N 1.544 120.604 119.070 -0.016 0.000 2.462 66 H HA 0.245 4.802 4.556 0.001 0.000 0.292 66 H C 1.076 176.364 175.328 -0.067 0.000 1.049 66 H CA 1.036 57.031 56.048 -0.087 0.000 1.334 66 H CB -0.060 29.614 29.762 -0.146 0.000 1.404 66 H HN 0.580 nan 8.280 nan 0.000 0.544 67 I N -2.549 118.063 120.570 0.070 0.000 2.925 67 I HA 0.271 4.442 4.170 0.001 0.000 0.296 67 I C -2.471 173.661 176.117 0.025 0.000 1.413 67 I CA -1.884 59.439 61.300 0.038 0.000 0.932 67 I CB 1.836 39.866 38.000 0.050 0.000 1.873 67 I HN -0.152 nan 8.210 nan 0.000 0.619 68 P HA 0.005 nan 4.420 nan 0.000 0.220 68 P C 0.349 177.657 177.300 0.013 0.000 1.152 68 P CA 1.113 64.218 63.100 0.008 0.000 0.812 68 P CB 0.393 32.093 31.700 0.000 0.000 0.792 69 K N -0.166 120.244 120.400 0.017 0.000 2.139 69 K HA 0.429 4.749 4.320 0.001 0.000 0.243 69 K C 0.330 176.953 176.600 0.038 0.000 0.983 69 K CA -1.113 55.187 56.287 0.022 0.000 0.890 69 K CB 1.141 33.651 32.500 0.016 0.000 1.090 69 K HN -0.106 nan 8.250 nan 0.000 0.445 70 I N 1.708 122.299 120.570 0.036 0.000 2.668 70 I HA -0.103 4.068 4.170 0.001 0.000 0.285 70 I C 1.315 177.469 176.117 0.062 0.000 1.168 70 I CA 1.157 62.485 61.300 0.048 0.000 1.424 70 I CB -0.013 38.007 38.000 0.034 0.000 1.377 70 I HN 1.038 nan 8.210 nan 0.000 0.560 71 G N 3.928 112.785 108.800 0.094 0.000 2.241 71 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 71 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 71 G C 0.041 175.071 174.900 0.217 0.000 0.998 71 G CA -0.378 44.797 45.100 0.126 0.000 0.621 71 G HN 0.591 nan 8.290 nan 0.000 0.519 72 D N 0.746 121.234 120.400 0.148 0.000 2.458 72 D HA 0.515 5.156 4.640 0.001 0.000 0.243 72 D C 0.422 176.840 176.300 0.197 0.000 1.146 72 D CA 0.718 54.781 54.000 0.105 0.000 0.877 72 D CB 0.316 41.135 40.800 0.032 0.000 1.176 72 D HN 0.658 nan 8.370 nan 0.000 0.461 73 Y N 0.137 120.503 120.300 0.109 0.000 2.576 73 Y HA 0.694 5.244 4.550 0.001 0.000 0.346 73 Y C -1.626 174.283 175.900 0.014 0.000 1.018 73 Y CA -1.618 56.530 58.100 0.080 0.000 1.050 73 Y CB 1.179 39.738 38.460 0.166 0.000 1.280 73 Y HN 0.197 nan 8.280 nan 0.000 0.474 74 L N 2.817 124.105 121.223 0.108 0.000 2.438 74 L HA 0.643 4.983 4.340 0.001 0.000 0.270 74 L C -0.663 176.235 176.870 0.047 0.000 0.972 74 L CA -0.352 54.500 54.840 0.020 0.000 0.831 74 L CB 2.291 44.313 42.059 -0.061 0.000 1.273 74 L HN 0.942 nan 8.230 nan 0.000 0.405 75 T N 0.947 115.549 114.554 0.079 0.000 2.780 75 T HA 0.661 5.012 4.350 0.001 0.000 0.294 75 T C 0.044 174.787 174.700 0.072 0.000 0.949 75 T CA -0.174 61.926 62.100 -0.001 0.000 1.074 75 T CB 1.312 70.185 68.868 0.007 0.000 0.910 75 T HN 0.785 nan 8.240 nan 0.000 0.501 76 T N 1.321 115.799 114.554 -0.126 0.000 2.587 76 T HA 0.604 4.954 4.350 0.001 0.000 0.282 76 T C -1.927 172.377 174.700 -0.660 0.000 1.018 76 T CA -0.714 61.251 62.100 -0.225 0.000 1.120 76 T CB 0.745 69.579 68.868 -0.057 0.000 1.538 76 T HN 0.619 nan 8.240 nan 0.000 0.480 77 Y N 0.240 120.113 120.300 -0.712 0.000 2.512 77 Y HA 0.677 5.227 4.550 0.001 0.000 0.348 77 Y C -0.140 175.562 175.900 -0.331 0.000 0.990 77 Y CA -0.880 56.828 58.100 -0.652 0.000 1.033 77 Y CB 2.263 40.028 38.460 -1.157 0.000 1.259 77 Y HN 0.414 nan 8.280 nan 0.000 0.461 78 M N 3.162 122.761 119.600 -0.001 0.000 2.027 78 M HA 0.422 4.902 4.480 0.001 0.000 0.329 78 M C 0.574 176.950 176.300 0.128 0.000 0.971 78 M CA -0.061 55.286 55.300 0.078 0.000 0.933 78 M CB 0.975 33.602 32.600 0.046 0.000 1.392 78 M HN 1.009 nan 8.290 nan 0.000 0.394 79 G N 2.344 111.146 108.800 0.002 0.000 2.557 79 G HA2 -0.268 3.693 3.960 0.001 0.000 0.292 79 G HA3 -0.268 3.693 3.960 0.001 0.000 0.292 79 G C 0.400 175.189 174.900 -0.184 0.000 1.162 79 G CA 0.372 45.300 45.100 -0.286 0.000 0.964 79 G HN 0.695 nan 8.290 nan 0.000 0.541 80 E N 1.335 121.477 120.200 -0.097 0.000 2.481 80 E HA 0.144 4.494 4.350 0.001 0.000 0.198 80 E C -0.436 176.272 176.600 0.179 0.000 1.027 80 E CA -0.136 56.258 56.400 -0.010 0.000 0.900 80 E CB 0.361 30.053 29.700 -0.014 0.000 0.993 80 E HN 0.439 nan 8.360 nan 0.000 0.482 81 D N 3.408 123.909 120.400 0.168 0.000 2.317 81 D HA 0.109 4.750 4.640 0.001 0.000 0.252 81 D C -2.287 174.020 176.300 0.012 0.000 1.174 81 D CA -1.504 52.574 54.000 0.129 0.000 0.866 81 D CB 1.345 42.243 40.800 0.163 0.000 1.127 81 D HN -0.002 nan 8.370 nan 0.000 0.467 82 P HA 0.044 nan 4.420 nan 0.000 0.276 82 P C -0.337 176.756 177.300 -0.344 0.000 1.235 82 P CA -0.361 62.341 63.100 -0.662 0.000 0.772 82 P CB 1.162 32.558 31.700 -0.506 0.000 0.871 83 V N 1.562 121.236 119.914 -0.400 0.000 3.001 83 V HA 0.622 4.742 4.120 0.001 0.000 0.314 83 V C -0.331 175.541 176.094 -0.370 0.000 1.099 83 V CA -1.258 60.872 62.300 -0.282 0.000 0.989 83 V CB 2.090 33.784 31.823 -0.214 0.000 1.040 83 V HN 0.256 nan 8.190 nan 0.000 0.434 84 I N 3.453 123.715 120.570 -0.514 0.000 2.339 84 I HA 0.480 4.651 4.170 0.001 0.000 0.290 84 I C -0.077 175.693 176.117 -0.578 0.000 0.994 84 I CA -0.278 60.651 61.300 -0.619 0.000 1.191 84 I CB 1.627 39.030 38.000 -0.996 0.000 1.343 84 I HN 0.666 nan 8.210 nan 0.000 0.458 85 M N 8.265 127.690 119.600 -0.292 0.000 2.061 85 M HA 0.555 5.035 4.480 0.001 0.000 0.346 85 M C -1.675 174.598 176.300 -0.044 0.000 1.112 85 M CA -0.441 54.757 55.300 -0.170 0.000 1.021 85 M CB 1.170 33.711 32.600 -0.099 0.000 1.530 85 M HN 0.474 nan 8.290 nan 0.000 0.437 86 V N 5.570 125.482 119.914 -0.003 0.000 2.638 86 V HA 0.592 4.712 4.120 0.001 0.000 0.306 86 V C -1.051 175.132 176.094 0.148 0.000 1.052 86 V CA -0.799 61.593 62.300 0.155 0.000 0.885 86 V CB 2.182 34.189 31.823 0.305 0.000 0.999 86 V HN 0.954 nan 8.190 nan 0.000 0.424 87 R N 5.005 125.592 120.500 0.144 0.000 2.389 87 R HA 0.420 4.760 4.340 0.001 0.000 0.295 87 R C 0.037 176.407 176.300 0.117 0.000 1.075 87 R CA 0.103 56.267 56.100 0.106 0.000 1.005 87 R CB 0.644 30.991 30.300 0.078 0.000 0.987 87 R HN 0.779 nan 8.270 nan 0.000 0.452 88 Q N 3.079 122.938 119.800 0.097 0.000 2.185 88 Q HA 0.165 4.505 4.340 0.001 0.000 0.225 88 Q C 0.491 176.527 176.000 0.061 0.000 0.983 88 Q CA -0.404 55.453 55.803 0.091 0.000 0.950 88 Q CB 0.611 29.402 28.738 0.088 0.000 1.176 88 Q HN 0.591 nan 8.270 nan 0.000 0.510 89 K N 0.631 121.061 120.400 0.050 0.000 2.148 89 K HA -0.137 4.184 4.320 0.001 0.000 0.204 89 K C 0.757 177.373 176.600 0.026 0.000 1.050 89 K CA 1.443 57.749 56.287 0.033 0.000 0.942 89 K CB 0.128 32.643 32.500 0.024 0.000 0.724 89 K HN 0.558 nan 8.250 nan 0.000 0.446 90 D N 0.025 120.442 120.400 0.029 0.000 2.325 90 D HA -0.056 4.584 4.640 0.001 0.000 0.234 90 D C 0.363 176.676 176.300 0.021 0.000 1.122 90 D CA 0.109 54.122 54.000 0.022 0.000 0.850 90 D CB 0.406 41.219 40.800 0.021 0.000 0.921 90 D HN -0.045 nan 8.370 nan 0.000 0.513 91 Q N -0.556 119.260 119.800 0.026 0.000 2.324 91 Q HA -0.231 4.109 4.340 0.001 0.000 0.200 91 Q C -0.155 175.860 176.000 0.025 0.000 0.645 91 Q CA 1.079 56.896 55.803 0.022 0.000 1.377 91 Q CB -2.078 26.666 28.738 0.011 0.000 1.486 91 Q HN 0.551 nan 8.270 nan 0.000 0.796 92 S N -0.806 114.915 115.700 0.034 0.000 2.624 92 S HA 0.664 5.134 4.470 0.001 0.000 0.263 92 S C 0.407 175.038 174.600 0.053 0.000 1.287 92 S CA -0.428 57.796 58.200 0.039 0.000 0.990 92 S CB 1.117 64.343 63.200 0.043 0.000 0.950 92 S HN 0.322 nan 8.310 nan 0.000 0.561 93 I N 0.873 121.475 120.570 0.054 0.000 2.406 93 I HA 0.440 4.610 4.170 0.001 0.000 0.290 93 I C -0.035 176.127 176.117 0.075 0.000 0.999 93 I CA -0.552 60.784 61.300 0.060 0.000 1.124 93 I CB 1.832 39.853 38.000 0.036 0.000 1.289 93 I HN 0.579 nan 8.210 nan 0.000 0.441 94 K N 4.936 125.398 120.400 0.102 0.000 2.203 94 K HA 0.769 5.089 4.320 0.001 0.000 0.251 94 K C -1.321 175.309 176.600 0.051 0.000 0.944 94 K CA -0.826 55.544 56.287 0.139 0.000 0.829 94 K CB 2.949 35.609 32.500 0.266 0.000 1.125 94 K HN 0.253 nan 8.250 nan 0.000 0.430 95 V N 4.386 124.316 119.914 0.028 0.000 2.483 95 V HA 0.510 4.631 4.120 0.001 0.000 0.297 95 V C -1.083 174.999 176.094 -0.020 0.000 1.027 95 V CA -0.826 61.381 62.300 -0.154 0.000 0.855 95 V CB 0.652 32.357 31.823 -0.197 0.000 0.995 95 V HN 0.691 nan 8.190 nan 0.000 0.424 96 F N 3.148 123.077 119.950 -0.034 0.000 2.613 96 F HA 0.804 5.331 4.527 0.001 0.000 0.314 96 F C -0.899 174.927 175.800 0.043 0.000 1.075 96 F CA -1.688 56.338 58.000 0.044 0.000 0.945 96 F CB 1.294 40.309 39.000 0.025 0.000 1.310 96 F HN 0.329 nan 8.300 nan 0.000 0.467 97 L N 2.760 124.201 121.223 0.365 0.000 2.540 97 L HA 0.173 4.514 4.340 0.001 0.000 0.276 97 L C 0.550 177.464 176.870 0.072 0.000 1.212 97 L CA 0.414 55.376 54.840 0.203 0.000 0.893 97 L CB -0.109 42.034 42.059 0.140 0.000 1.138 97 L HN 0.764 nan 8.230 nan 0.000 0.491 98 N N 4.930 123.596 118.700 -0.057 0.000 3.193 98 N HA 0.063 4.804 4.740 0.001 0.000 0.312 98 N C -1.002 174.472 175.510 -0.059 0.000 1.261 98 N CA 0.255 53.238 53.050 -0.112 0.000 1.208 98 N CB -0.313 38.056 38.487 -0.196 0.000 1.471 98 N HN 0.695 nan 8.380 nan 0.000 0.548 99 Q N 1.064 120.848 119.800 -0.028 0.000 2.263 99 Q HA 0.207 4.548 4.340 0.001 0.000 0.262 99 Q C -1.241 174.765 176.000 0.010 0.000 0.984 99 Q CA -0.674 55.129 55.803 0.000 0.000 0.813 99 Q CB 1.384 30.128 28.738 0.009 0.000 1.299 99 Q HN 0.377 nan 8.270 nan 0.000 0.428 100 C N 3.843 123.182 119.300 0.065 0.000 2.653 100 C HA 0.266 4.726 4.460 0.001 0.000 0.421 100 C C 1.528 176.634 174.990 0.194 0.000 1.334 100 C CA -0.204 58.922 59.018 0.179 0.000 1.885 100 C CB -0.061 27.827 27.740 0.246 0.000 2.645 100 C HN 0.910 nan 8.230 nan 0.000 0.601 101 R N 2.267 122.981 120.500 0.356 0.000 2.307 101 R HA -0.029 4.311 4.340 0.001 0.000 0.199 101 R C 1.852 178.253 176.300 0.169 0.000 1.000 101 R CA 0.716 57.037 56.100 0.367 0.000 1.023 101 R CB -0.722 29.970 30.300 0.654 0.000 0.908 101 R HN 0.878 nan 8.270 nan 0.000 0.473 102 H N 0.242 119.163 119.070 -0.248 0.000 2.266 102 H HA 0.089 4.646 4.556 0.001 0.000 0.308 102 H C 0.724 175.837 175.328 -0.359 0.000 1.057 102 H CA 0.888 56.534 56.048 -0.670 0.000 1.330 102 H CB 0.615 29.479 29.762 -1.497 0.000 1.400 102 H HN -0.107 nan 8.280 nan 0.000 0.503 103 R N -0.854 119.405 120.500 -0.400 0.000 2.549 103 R HA 0.148 4.489 4.340 0.001 0.000 0.344 103 R C 0.663 176.935 176.300 -0.046 0.000 0.979 103 R CA 0.583 56.510 56.100 -0.287 0.000 1.140 103 R CB 1.375 31.479 30.300 -0.327 0.000 1.377 103 R HN 0.680 nan 8.270 nan 0.000 0.541 104 G N 1.644 110.447 108.800 0.005 0.000 2.141 104 G HA2 -0.286 3.674 3.960 0.001 0.000 0.231 104 G HA3 -0.286 3.674 3.960 0.001 0.000 0.231 104 G C 0.133 175.073 174.900 0.066 0.000 0.984 104 G CA 0.319 45.444 45.100 0.040 0.000 0.660 104 G HN 0.228 nan 8.290 nan 0.000 0.525 105 M N 1.430 121.098 119.600 0.113 0.000 2.245 105 M HA 0.451 4.932 4.480 0.001 0.000 0.344 105 M C 0.887 177.236 176.300 0.082 0.000 1.170 105 M CA -0.544 54.824 55.300 0.114 0.000 1.135 105 M CB 0.335 33.050 32.600 0.190 0.000 1.574 105 M HN 0.270 nan 8.290 nan 0.000 0.452 106 R N 4.477 125.006 120.500 0.049 0.000 2.458 106 R HA 0.072 4.412 4.340 0.001 0.000 0.303 106 R C 0.542 176.868 176.300 0.043 0.000 1.013 106 R CA 0.119 56.233 56.100 0.023 0.000 1.026 106 R CB -0.048 30.259 30.300 0.010 0.000 0.948 106 R HN 0.938 nan 8.270 nan 0.000 0.417 107 I N 3.599 124.183 120.570 0.022 0.000 2.286 107 I HA -0.105 4.065 4.170 0.001 0.000 0.245 107 I C 0.355 176.496 176.117 0.039 0.000 1.104 107 I CA 0.772 62.111 61.300 0.066 0.000 1.397 107 I CB 0.064 38.078 38.000 0.023 0.000 1.072 107 I HN 0.257 nan 8.210 nan 0.000 0.417 108 V N 1.697 121.569 119.914 -0.069 0.000 2.409 108 V HA 0.287 4.407 4.120 0.001 0.000 0.291 108 V C 0.618 176.700 176.094 -0.020 0.000 1.020 108 V CA -0.501 61.748 62.300 -0.086 0.000 0.848 108 V CB 1.502 33.128 31.823 -0.328 0.000 0.990 108 V HN 0.206 nan 8.190 nan 0.000 0.430 109 R N 1.606 122.132 120.500 0.044 0.000 2.362 109 R HA 0.225 4.566 4.340 0.001 0.000 0.227 109 R C 0.879 177.232 176.300 0.088 0.000 0.905 109 R CA 0.015 56.150 56.100 0.058 0.000 1.067 109 R CB 0.854 31.189 30.300 0.058 0.000 1.078 109 R HN 0.605 nan 8.270 nan 0.000 0.516 110 S N 0.034 115.816 115.700 0.137 0.000 2.617 110 S HA 0.091 4.562 4.470 0.001 0.000 0.283 110 S C 0.457 175.159 174.600 0.170 0.000 1.189 110 S CA -0.763 57.538 58.200 0.168 0.000 1.036 110 S CB 1.256 64.606 63.200 0.250 0.000 1.014 110 S HN 0.016 nan 8.310 nan 0.000 0.522 111 D N 1.825 122.279 120.400 0.089 0.000 2.219 111 D HA 0.217 4.857 4.640 0.001 0.000 0.205 111 D C 0.867 177.169 176.300 0.003 0.000 0.970 111 D CA 1.335 55.357 54.000 0.038 0.000 0.851 111 D CB -0.069 40.710 40.800 -0.034 0.000 0.943 111 D HN 0.703 nan 8.370 nan 0.000 0.488 112 G N -2.315 106.443 108.800 -0.069 0.000 2.349 112 G HA2 0.511 4.472 3.960 0.001 0.000 0.294 112 G HA3 0.511 4.472 3.960 0.001 0.000 0.294 112 G C -0.423 174.102 174.900 -0.625 0.000 1.380 112 G CA -0.035 44.815 45.100 -0.417 0.000 0.811 112 G HN 0.429 nan 8.290 nan 0.000 0.519 113 G N -0.671 107.579 108.800 -0.917 0.000 2.332 113 G HA2 0.394 4.355 3.960 0.001 0.000 0.265 113 G HA3 0.394 4.355 3.960 0.001 0.000 0.265 113 G C -1.657 172.983 174.900 -0.433 0.000 1.329 113 G CA 0.026 44.817 45.100 -0.514 0.000 0.949 113 G HN 1.140 nan 8.290 nan 0.000 0.476 114 N N 0.443 119.122 118.700 -0.035 0.000 2.284 114 N HA 0.695 5.435 4.740 0.001 0.000 0.300 114 N C -0.597 175.078 175.510 0.275 0.000 1.047 114 N CA 0.277 53.408 53.050 0.134 0.000 0.821 114 N CB 1.968 40.491 38.487 0.060 0.000 1.337 114 N HN 1.312 nan 8.380 nan 0.000 0.482 115 A N 2.575 125.555 122.820 0.265 0.000 2.515 115 A HA 0.457 4.778 4.320 0.001 0.000 0.298 115 A C 0.091 177.613 177.584 -0.103 0.000 1.059 115 A CA -0.555 51.517 52.037 0.059 0.000 0.698 115 A CB 1.471 20.417 19.000 -0.090 0.000 1.289 115 A HN 0.656 nan 8.150 nan 0.000 0.404 116 K N 0.118 120.437 120.400 -0.134 0.000 2.334 116 K HA 0.461 4.782 4.320 0.001 0.000 0.195 116 K C 0.496 176.958 176.600 -0.230 0.000 1.045 116 K CA 1.282 57.487 56.287 -0.136 0.000 1.004 116 K CB 0.678 33.136 32.500 -0.070 0.000 0.837 116 K HN 0.996 nan 8.250 nan 0.000 0.510 117 A N 0.633 123.254 122.820 -0.331 0.000 2.612 117 A HA 0.694 5.015 4.320 0.001 0.000 0.293 117 A C -1.647 175.678 177.584 -0.432 0.000 1.075 117 A CA -0.771 51.056 52.037 -0.351 0.000 0.680 117 A CB 0.685 19.612 19.000 -0.122 0.000 1.279 117 A HN 0.059 nan 8.150 nan 0.000 0.411 118 F N 1.235 121.250 119.950 0.108 0.000 2.402 118 F HA 0.537 5.065 4.527 0.001 0.000 0.355 118 F C 0.474 176.399 175.800 0.209 0.000 1.123 118 F CA -0.315 57.751 58.000 0.111 0.000 1.021 118 F CB 2.490 41.555 39.000 0.108 0.000 1.160 118 F HN 0.410 nan 8.300 nan 0.000 0.451 119 T N 2.289 117.034 114.554 0.318 0.000 2.797 119 T HA 0.192 4.542 4.350 0.001 0.000 0.279 119 T C -0.644 174.222 174.700 0.278 0.000 0.991 119 T CA -0.555 61.708 62.100 0.272 0.000 0.979 119 T CB 1.337 70.305 68.868 0.167 0.000 0.943 119 T HN 0.736 nan 8.240 nan 0.000 0.444 120 C N 4.212 123.711 119.300 0.331 0.000 2.585 120 C HA 0.314 4.774 4.460 0.001 0.000 0.406 120 C C 2.240 177.366 174.990 0.226 0.000 1.312 120 C CA 0.087 59.280 59.018 0.293 0.000 1.924 120 C CB -0.710 27.250 27.740 0.368 0.000 2.578 120 C HN 1.091 nan 8.230 nan 0.000 0.580 121 T N 2.425 117.083 114.554 0.173 0.000 3.055 121 T HA -0.083 4.267 4.350 0.001 0.000 0.265 121 T C 1.463 176.244 174.700 0.134 0.000 1.111 121 T CA 1.113 63.288 62.100 0.126 0.000 1.118 121 T CB -0.360 68.551 68.868 0.072 0.000 0.909 121 T HN 0.888 nan 8.240 nan 0.000 0.501 122 Y N 1.506 121.795 120.300 -0.018 0.000 2.114 122 Y HA -0.083 4.468 4.550 0.001 0.000 0.284 122 Y C 1.940 177.610 175.900 -0.383 0.000 1.119 122 Y CA 1.150 59.129 58.100 -0.201 0.000 1.108 122 Y CB 0.305 38.673 38.460 -0.154 0.000 0.995 122 Y HN 0.356 nan 8.280 nan 0.000 0.491 123 H N -1.775 117.399 119.070 0.173 0.000 2.923 123 H HA 0.286 4.842 4.556 0.001 0.000 0.268 123 H C 0.939 176.383 175.328 0.194 0.000 1.148 123 H CA 0.436 56.529 56.048 0.074 0.000 1.146 123 H CB 1.144 30.803 29.762 -0.172 0.000 1.607 123 H HN 0.453 nan 8.280 nan 0.000 0.566 124 G N 0.290 109.266 108.800 0.292 0.000 2.136 124 G HA2 -0.271 3.690 3.960 0.001 0.000 0.242 124 G HA3 -0.271 3.690 3.960 0.001 0.000 0.242 124 G C -0.528 174.561 174.900 0.316 0.000 0.989 124 G CA -0.327 44.931 45.100 0.263 0.000 0.682 124 G HN 0.200 nan 8.290 nan 0.000 0.522 125 W N 0.882 122.205 121.300 0.040 0.000 2.469 125 W HA 0.604 5.265 4.660 0.000 0.000 0.321 125 W C 0.582 177.023 176.519 -0.130 0.000 1.415 125 W CA -0.234 57.053 57.345 -0.097 0.000 1.308 125 W CB 0.281 29.690 29.460 -0.086 0.000 1.368 125 W HN 0.678 nan 8.180 nan 0.000 0.546 126 A N 5.310 128.072 122.820 -0.096 0.000 2.304 126 A HA 0.744 5.065 4.320 0.001 0.000 0.323 126 A C -1.691 175.746 177.584 -0.245 0.000 1.195 126 A CA -0.522 51.480 52.037 -0.058 0.000 0.826 126 A CB 0.468 19.449 19.000 -0.032 0.000 1.184 126 A HN 0.480 nan 8.150 nan 0.000 0.496 127 Y N 1.221 121.592 120.300 0.118 0.000 2.429 127 Y HA 0.419 4.969 4.550 0.001 0.000 0.342 127 Y C 0.454 176.384 175.900 0.050 0.000 1.004 127 Y CA -0.970 57.184 58.100 0.090 0.000 1.075 127 Y CB 1.482 40.035 38.460 0.155 0.000 1.214 127 Y HN 0.857 nan 8.280 nan 0.000 0.455 128 D N 1.241 121.719 120.400 0.130 0.000 2.414 128 D HA 0.030 4.671 4.640 0.001 0.000 0.251 128 D C 1.118 177.480 176.300 0.104 0.000 1.252 128 D CA -0.406 53.615 54.000 0.035 0.000 0.999 128 D CB 0.570 41.371 40.800 0.001 0.000 1.093 128 D HN 0.634 nan 8.370 nan 0.000 0.515 129 I N -3.825 116.766 120.570 0.035 0.000 2.916 129 I HA 0.037 4.208 4.170 0.001 0.000 0.267 129 I C 1.630 177.977 176.117 0.384 0.000 1.263 129 I CA 0.964 62.398 61.300 0.224 0.000 1.471 129 I CB -0.381 37.673 38.000 0.091 0.000 1.089 129 I HN 0.319 nan 8.210 nan 0.000 0.468 130 A N 1.233 124.163 122.820 0.183 0.000 2.178 130 A HA 0.467 4.788 4.320 0.001 0.000 0.211 130 A C 1.972 179.468 177.584 -0.147 0.000 1.157 130 A CA 0.613 52.723 52.037 0.121 0.000 0.780 130 A CB -0.512 18.521 19.000 0.054 0.000 0.828 130 A HN 0.810 nan 8.150 nan 0.000 0.476 131 G N -0.607 107.953 108.800 -0.400 0.000 2.159 131 G HA2 -0.202 3.759 3.960 0.001 0.000 0.227 131 G HA3 -0.202 3.759 3.960 0.001 0.000 0.227 131 G C -0.255 174.469 174.900 -0.292 0.000 0.986 131 G CA -0.022 44.467 45.100 -1.019 0.000 0.651 131 G HN 0.446 nan 8.290 nan 0.000 0.523 132 N N 0.305 118.962 118.700 -0.072 0.000 2.514 132 N HA 0.393 5.133 4.740 0.001 0.000 0.277 132 N C 0.060 175.626 175.510 0.092 0.000 1.126 132 N CA -0.398 52.661 53.050 0.015 0.000 0.978 132 N CB 1.791 40.262 38.487 -0.027 0.000 1.106 132 N HN 0.276 nan 8.380 nan 0.000 0.461 133 L N 3.659 124.916 121.223 0.056 0.000 2.456 133 L HA 0.043 4.384 4.340 0.001 0.000 0.277 133 L C 0.951 177.676 176.870 -0.241 0.000 1.124 133 L CA 0.193 54.898 54.840 -0.224 0.000 0.880 133 L CB 0.359 42.279 42.059 -0.232 0.000 1.192 133 L HN 0.469 nan 8.230 nan 0.000 0.463 134 V N 1.395 121.155 119.914 -0.257 0.000 3.570 134 V HA 0.444 4.565 4.120 0.001 0.000 0.257 134 V C 0.424 176.383 176.094 -0.226 0.000 1.272 134 V CA 0.171 62.355 62.300 -0.193 0.000 1.079 134 V CB -0.177 31.574 31.823 -0.120 0.000 0.829 134 V HN 0.795 nan 8.190 nan 0.000 0.454 135 N N 0.123 118.650 118.700 -0.289 0.000 2.480 135 N HA 0.542 5.282 4.740 0.001 0.000 0.289 135 N C -1.602 173.662 175.510 -0.409 0.000 1.073 135 N CA -0.247 52.636 53.050 -0.279 0.000 0.885 135 N CB 2.330 40.710 38.487 -0.178 0.000 1.421 135 N HN 0.050 nan 8.380 nan 0.000 0.503 136 V N 5.073 124.700 119.914 -0.477 0.000 2.350 136 V HA 0.501 4.622 4.120 0.001 0.000 0.285 136 V C -2.070 173.818 176.094 -0.343 0.000 1.014 136 V CA -1.690 60.204 62.300 -0.677 0.000 0.831 136 V CB 1.434 32.600 31.823 -1.095 0.000 1.000 136 V HN 0.645 nan 8.190 nan 0.000 0.433 137 P HA 0.216 nan 4.420 nan 0.000 0.265 137 P C -0.011 177.366 177.300 0.130 0.000 1.193 137 P CA 0.206 63.266 63.100 -0.067 0.000 0.765 137 P CB -0.028 31.730 31.700 0.097 0.000 0.823 138 F N -0.206 119.769 119.950 0.042 0.000 3.057 138 F HA -0.231 4.296 4.527 0.000 0.000 0.287 138 F C 1.622 177.523 175.800 0.168 0.000 0.834 138 F CA 0.984 59.036 58.000 0.087 0.000 1.147 138 F CB -2.179 36.879 39.000 0.096 0.000 1.245 138 F HN 0.421 nan 8.300 nan 0.000 0.509 139 E N 0.810 121.107 120.200 0.162 0.000 2.077 139 E HA -0.247 4.104 4.350 0.001 0.000 0.193 139 E C 2.249 178.966 176.600 0.194 0.000 0.989 139 E CA 1.566 58.051 56.400 0.142 0.000 0.800 139 E CB 0.011 29.642 29.700 -0.116 0.000 0.746 139 E HN 0.607 nan 8.360 nan 0.000 0.452 140 K N 0.175 120.642 120.400 0.112 0.000 2.097 140 K HA -0.181 4.139 4.320 0.001 0.000 0.205 140 K C 1.744 178.411 176.600 0.113 0.000 1.050 140 K CA 1.652 57.994 56.287 0.092 0.000 0.938 140 K CB 0.146 32.674 32.500 0.047 0.000 0.718 140 K HN 0.007 nan 8.250 nan 0.000 0.442 141 E N -0.791 119.504 120.200 0.157 0.000 2.170 141 E HA -0.005 4.345 4.350 0.001 0.000 0.191 141 E C 1.227 177.870 176.600 0.073 0.000 0.981 141 E CA 1.046 57.527 56.400 0.135 0.000 0.830 141 E CB 0.416 30.247 29.700 0.219 0.000 0.775 141 E HN 0.385 nan 8.360 nan 0.000 0.470 142 A N -1.208 121.664 122.820 0.086 0.000 2.141 142 A HA 0.235 4.555 4.320 0.001 0.000 0.201 142 A C 1.251 178.685 177.584 -0.249 0.000 1.344 142 A CA -0.190 51.781 52.037 -0.110 0.000 0.971 142 A CB 0.020 18.895 19.000 -0.208 0.000 1.035 142 A HN 0.159 nan 8.150 nan 0.000 0.480 143 F N 0.261 120.155 119.950 -0.094 0.000 2.656 143 F HA 0.166 4.694 4.527 0.001 0.000 0.291 143 F C 1.206 177.003 175.800 -0.005 0.000 1.122 143 F CA 0.307 58.217 58.000 -0.149 0.000 1.427 143 F CB 0.402 39.200 39.000 -0.337 0.000 1.125 143 F HN 0.417 nan 8.300 nan 0.000 0.583 144 C N -2.537 116.871 119.300 0.180 0.000 3.154 144 C HA 0.588 5.048 4.460 0.001 0.000 0.312 144 C C 0.756 175.794 174.990 0.080 0.000 1.349 144 C CA -0.860 58.240 59.018 0.137 0.000 1.518 144 C CB 1.213 29.043 27.740 0.151 0.000 1.934 144 C HN 0.265 nan 8.230 nan 0.000 0.462 145 D N 0.168 120.606 120.400 0.064 0.000 2.429 145 D HA 0.135 4.776 4.640 0.001 0.000 0.242 145 D C 1.775 178.098 176.300 0.038 0.000 1.076 145 D CA 1.358 55.383 54.000 0.042 0.000 0.955 145 D CB 0.254 41.075 40.800 0.034 0.000 1.076 145 D HN 0.704 nan 8.370 nan 0.000 0.448 146 K N -1.156 119.266 120.400 0.036 0.000 2.306 146 K HA 0.232 4.553 4.320 0.001 0.000 0.200 146 K C 0.506 177.124 176.600 0.029 0.000 1.083 146 K CA 0.027 56.331 56.287 0.028 0.000 0.959 146 K CB 1.047 33.560 32.500 0.022 0.000 0.994 146 K HN -0.099 nan 8.250 nan 0.000 0.492 147 K N 1.474 121.894 120.400 0.034 0.000 2.435 147 K HA 0.186 4.506 4.320 0.001 0.000 0.251 147 K C -1.309 175.317 176.600 0.044 0.000 0.954 147 K CA -0.459 55.846 56.287 0.030 0.000 0.820 147 K CB 2.067 34.579 32.500 0.019 0.000 1.292 147 K HN -0.077 nan 8.250 nan 0.000 0.436 148 E N 0.648 120.870 120.200 0.036 0.000 2.493 148 E HA 0.031 4.381 4.350 0.001 0.000 0.255 148 E C 0.491 177.120 176.600 0.048 0.000 0.999 148 E CA 1.252 57.682 56.400 0.049 0.000 0.934 148 E CB 0.310 30.017 29.700 0.012 0.000 0.940 148 E HN 0.890 nan 8.360 nan 0.000 0.473 149 G N 3.961 112.817 108.800 0.093 0.000 2.179 149 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 149 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 149 G C 0.563 175.512 174.900 0.082 0.000 0.990 149 G CA 0.239 45.386 45.100 0.077 0.000 0.646 149 G HN 0.710 nan 8.290 nan 0.000 0.517 150 D N -0.201 120.248 120.400 0.082 0.000 2.363 150 D HA 0.191 4.831 4.640 0.001 0.000 0.226 150 D C 1.466 177.813 176.300 0.078 0.000 1.020 150 D CA 0.794 54.833 54.000 0.066 0.000 0.892 150 D CB -0.628 40.202 40.800 0.050 0.000 0.900 150 D HN 0.339 nan 8.370 nan 0.000 0.531 151 C N -0.684 118.685 119.300 0.114 0.000 3.255 151 C HA 0.704 5.165 4.460 0.001 0.000 0.282 151 C C 1.707 176.791 174.990 0.157 0.000 1.441 151 C CA -0.043 59.045 59.018 0.118 0.000 1.785 151 C CB -0.219 27.587 27.740 0.110 0.000 2.583 151 C HN 0.585 nan 8.230 nan 0.000 0.615 152 G N 0.923 109.824 108.800 0.169 0.000 2.195 152 G HA2 -0.242 3.719 3.960 0.001 0.000 0.224 152 G HA3 -0.242 3.719 3.960 0.001 0.000 0.224 152 G C -0.086 174.989 174.900 0.291 0.000 0.990 152 G CA 0.030 45.243 45.100 0.189 0.000 0.639 152 G HN 0.467 nan 8.290 nan 0.000 0.514 153 F N 2.487 122.549 119.950 0.186 0.000 2.391 153 F HA 0.675 5.202 4.527 0.001 0.000 0.359 153 F C -0.529 175.368 175.800 0.161 0.000 1.122 153 F CA -1.369 56.781 58.000 0.251 0.000 1.120 153 F CB 1.427 40.608 39.000 0.301 0.000 1.142 153 F HN -0.001 nan 8.300 nan 0.000 0.483 154 D N 5.052 125.192 120.400 -0.433 0.000 2.502 154 D HA 0.260 4.901 4.640 0.001 0.000 0.249 154 D C 0.495 176.430 176.300 -0.609 0.000 1.092 154 D CA -0.464 53.274 54.000 -0.437 0.000 0.839 154 D CB 1.815 42.490 40.800 -0.209 0.000 1.264 154 D HN 0.583 nan 8.370 nan 0.000 0.511 155 K N 1.886 121.946 120.400 -0.567 0.000 2.209 155 K HA -0.089 4.232 4.320 0.001 0.000 0.204 155 K C 1.599 178.066 176.600 -0.221 0.000 1.048 155 K CA 1.086 57.118 56.287 -0.425 0.000 0.940 155 K CB 0.070 32.360 32.500 -0.350 0.000 0.729 155 K HN 0.451 nan 8.250 nan 0.000 0.451 156 A N 1.629 124.323 122.820 -0.210 0.000 2.067 156 A HA -0.157 4.163 4.320 0.001 0.000 0.219 156 A C 1.275 178.743 177.584 -0.192 0.000 1.158 156 A CA 1.505 53.447 52.037 -0.158 0.000 0.661 156 A CB -0.126 18.790 19.000 -0.139 0.000 0.801 156 A HN 0.168 nan 8.150 nan 0.000 0.452 157 D N -1.836 118.377 120.400 -0.311 0.000 2.323 157 D HA -0.034 4.606 4.640 0.001 0.000 0.209 157 D C 0.078 175.980 176.300 -0.662 0.000 0.973 157 D CA 0.611 54.276 54.000 -0.557 0.000 0.874 157 D CB -0.107 40.213 40.800 -0.800 0.000 0.930 157 D HN 0.765 nan 8.370 nan 0.000 0.521 158 W N 1.491 122.773 121.300 -0.031 0.000 1.931 158 W HA 0.486 5.146 4.660 0.001 0.000 0.346 158 W C 0.676 177.327 176.519 0.221 0.000 0.775 158 W CA -0.771 56.650 57.345 0.126 0.000 2.738 158 W CB 0.736 30.333 29.460 0.229 0.000 1.908 158 W HN -0.250 nan 8.180 nan 0.000 0.665 159 G N 1.966 110.917 108.800 0.251 0.000 2.412 159 G HA2 0.580 4.541 3.960 0.001 0.000 0.318 159 G HA3 0.580 4.541 3.960 0.001 0.000 0.318 159 G C -2.339 172.645 174.900 0.139 0.000 1.146 159 G CA -1.380 43.857 45.100 0.228 0.000 0.882 159 G HN -0.239 nan 8.290 nan 0.000 0.501 160 P HA 0.110 nan 4.420 nan 0.000 0.272 160 P C -0.026 177.330 177.300 0.093 0.000 1.223 160 P CA -0.653 62.476 63.100 0.049 0.000 0.784 160 P CB 1.148 32.848 31.700 -0.000 0.000 0.923 161 L N 2.630 123.918 121.223 0.108 0.000 2.559 161 L HA -0.034 4.306 4.340 0.001 0.000 0.274 161 L C 0.478 177.558 176.870 0.349 0.000 1.205 161 L CA 0.987 55.912 54.840 0.141 0.000 0.907 161 L CB -0.379 41.663 42.059 -0.028 0.000 1.153 161 L HN 0.273 nan 8.230 nan 0.000 0.490 162 Q N 4.187 124.169 119.800 0.303 0.000 2.235 162 Q HA 0.617 4.957 4.340 0.001 0.000 0.250 162 Q C -0.519 175.676 176.000 0.326 0.000 0.909 162 Q CA -0.342 55.647 55.803 0.310 0.000 0.910 162 Q CB 1.707 30.554 28.738 0.182 0.000 1.223 162 Q HN 0.817 nan 8.270 nan 0.000 0.432 163 A N 2.707 125.595 122.820 0.114 0.000 2.325 163 A HA 0.574 4.894 4.320 0.001 0.000 0.333 163 A C -0.283 177.243 177.584 -0.097 0.000 1.155 163 A CA -0.701 51.235 52.037 -0.167 0.000 0.814 163 A CB 0.812 19.347 19.000 -0.775 0.000 1.206 163 A HN 0.683 nan 8.150 nan 0.000 0.482 164 R N 0.226 120.645 120.500 -0.134 0.000 2.537 164 R HA 0.395 4.735 4.340 0.001 0.000 0.280 164 R C -0.998 175.342 176.300 0.067 0.000 1.058 164 R CA 0.055 56.137 56.100 -0.030 0.000 1.057 164 R CB 0.555 30.812 30.300 -0.072 0.000 0.973 164 R HN 0.407 nan 8.270 nan 0.000 0.438 165 V N 3.009 123.033 119.914 0.184 0.000 2.487 165 V HA 0.335 4.456 4.120 0.001 0.000 0.298 165 V C -0.200 176.037 176.094 0.239 0.000 1.028 165 V CA -0.661 61.771 62.300 0.221 0.000 0.860 165 V CB 1.714 33.599 31.823 0.104 0.000 0.991 165 V HN 0.767 nan 8.190 nan 0.000 0.427 166 E N 1.936 122.284 120.200 0.245 0.000 2.314 166 E HA 0.567 4.917 4.350 0.001 0.000 0.272 166 E C -0.899 175.750 176.600 0.082 0.000 0.884 166 E CA -0.678 55.741 56.400 0.031 0.000 0.753 166 E CB 2.798 32.314 29.700 -0.306 0.000 1.213 166 E HN 0.806 nan 8.360 nan 0.000 0.432 167 T N -0.597 113.989 114.554 0.054 0.000 2.859 167 T HA 0.443 4.793 4.350 0.001 0.000 0.281 167 T C -0.869 173.904 174.700 0.121 0.000 1.005 167 T CA -0.642 61.514 62.100 0.093 0.000 1.025 167 T CB 0.838 69.709 68.868 0.005 0.000 0.977 167 T HN 0.489 nan 8.240 nan 0.000 0.458 168 Y N 2.184 122.525 120.300 0.069 0.000 2.447 168 Y HA 0.376 4.926 4.550 0.001 0.000 0.325 168 Y C 0.248 176.157 175.900 0.015 0.000 0.976 168 Y CA -0.824 57.285 58.100 0.015 0.000 1.280 168 Y CB 0.640 39.095 38.460 -0.009 0.000 1.104 168 Y HN 0.941 nan 8.280 nan 0.000 0.486 169 K N 4.883 125.008 120.400 -0.459 0.000 3.490 169 K HA -0.276 4.044 4.320 0.001 0.000 0.273 169 K C 0.955 177.443 176.600 -0.186 0.000 0.916 169 K CA 1.061 57.119 56.287 -0.381 0.000 0.718 169 K CB -1.481 30.679 32.500 -0.566 0.000 1.477 169 K HN 1.218 nan 8.250 nan 0.000 0.452 170 G N -0.656 108.013 108.800 -0.218 0.000 2.397 170 G HA2 -0.289 3.671 3.960 0.001 0.000 0.211 170 G HA3 -0.289 3.671 3.960 0.001 0.000 0.211 170 G C 0.135 174.686 174.900 -0.582 0.000 1.077 170 G CA -0.059 44.752 45.100 -0.482 0.000 0.649 170 G HN 0.217 nan 8.290 nan 0.000 0.511 171 L N 1.973 123.113 121.223 -0.139 0.000 2.380 171 L HA 0.553 4.894 4.340 0.001 0.000 0.273 171 L C 0.443 177.302 176.870 -0.017 0.000 1.138 171 L CA -0.770 54.053 54.840 -0.027 0.000 0.832 171 L CB 1.571 43.702 42.059 0.121 0.000 1.124 171 L HN 0.033 nan 8.230 nan 0.000 0.454 172 V N 3.900 123.747 119.914 -0.112 0.000 2.383 172 V HA 0.349 4.469 4.120 0.001 0.000 0.275 172 V C -0.199 175.802 176.094 -0.156 0.000 1.036 172 V CA -0.267 62.004 62.300 -0.048 0.000 0.889 172 V CB 0.901 32.703 31.823 -0.035 0.000 0.985 172 V HN 0.364 nan 8.190 nan 0.000 0.459 173 F N 2.617 122.627 119.950 0.100 0.000 2.492 173 F HA 0.846 5.373 4.527 0.001 0.000 0.327 173 F C 0.422 176.397 175.800 0.292 0.000 1.079 173 F CA -0.452 57.665 58.000 0.194 0.000 0.967 173 F CB 2.047 41.164 39.000 0.196 0.000 1.169 173 F HN 0.569 nan 8.300 nan 0.000 0.472 174 A N 2.351 125.404 122.820 0.387 0.000 2.498 174 A HA 0.732 5.053 4.320 0.001 0.000 0.298 174 A C -1.567 175.797 177.584 -0.366 0.000 1.075 174 A CA -0.631 51.425 52.037 0.031 0.000 0.714 174 A CB 1.846 20.720 19.000 -0.211 0.000 1.299 174 A HN 0.650 nan 8.150 nan 0.000 0.407 175 N N 0.535 118.764 118.700 -0.785 0.000 2.369 175 N HA 0.234 4.974 4.740 0.001 0.000 0.287 175 N C -0.341 174.800 175.510 -0.616 0.000 1.067 175 N CA -0.527 51.951 53.050 -0.954 0.000 0.888 175 N CB 1.177 38.564 38.487 -1.834 0.000 1.616 175 N HN 0.712 nan 8.380 nan 0.000 0.482 176 W N 0.455 121.605 121.300 -0.250 0.000 2.418 176 W HA 0.062 4.722 4.660 0.001 0.000 0.292 176 W C 0.705 177.149 176.519 -0.125 0.000 1.213 176 W CA -0.107 57.156 57.345 -0.138 0.000 1.283 176 W CB 0.187 29.604 29.460 -0.073 0.000 1.119 176 W HN 0.442 nan 8.180 nan 0.000 0.542 177 D N 0.973 121.417 120.400 0.075 0.000 2.339 177 D HA 0.024 4.665 4.640 0.001 0.000 0.256 177 D C -1.177 175.102 176.300 -0.035 0.000 1.214 177 D CA -1.821 52.222 54.000 0.071 0.000 0.877 177 D CB 1.342 42.249 40.800 0.178 0.000 1.111 177 D HN -0.079 nan 8.370 nan 0.000 0.478 178 P HA -0.071 nan 4.420 nan 0.000 0.223 178 P C 0.610 177.885 177.300 -0.041 0.000 1.151 178 P CA 0.787 63.880 63.100 -0.013 0.000 0.787 178 P CB 0.490 32.202 31.700 0.020 0.000 0.788 179 E N -0.259 119.927 120.200 -0.023 0.000 2.435 179 E HA 0.150 4.501 4.350 0.001 0.000 0.195 179 E C 0.901 177.256 176.600 -0.409 0.000 1.029 179 E CA -0.275 56.094 56.400 -0.051 0.000 0.865 179 E CB 0.003 29.802 29.700 0.164 0.000 0.833 179 E HN 0.196 nan 8.360 nan 0.000 0.510 180 A N 2.802 125.261 122.820 -0.602 0.000 2.425 180 A HA 0.213 4.534 4.320 0.001 0.000 0.242 180 A C -2.231 174.980 177.584 -0.621 0.000 1.077 180 A CA -1.056 50.288 52.037 -1.155 0.000 0.781 180 A CB -0.140 18.467 19.000 -0.655 0.000 1.020 180 A HN -0.108 nan 8.150 nan 0.000 0.494 181 P HA 0.239 nan 4.420 nan 0.000 0.272 181 P C -0.648 176.727 177.300 0.126 0.000 1.230 181 P CA -0.280 62.706 63.100 -0.191 0.000 0.788 181 P CB 0.325 31.905 31.700 -0.200 0.000 0.949 182 D N 0.388 120.822 120.400 0.057 0.000 2.362 182 D HA -0.045 4.596 4.640 0.001 0.000 0.238 182 D C 1.147 177.307 176.300 -0.234 0.000 1.212 182 D CA -0.468 53.542 54.000 0.016 0.000 0.902 182 D CB 0.221 40.985 40.800 -0.060 0.000 1.180 182 D HN 0.102 nan 8.370 nan 0.000 0.445 183 L N 0.968 121.711 121.223 -0.800 0.000 2.013 183 L HA -0.206 4.134 4.340 0.001 0.000 0.212 183 L C 1.965 178.534 176.870 -0.501 0.000 1.073 183 L CA 1.878 56.019 54.840 -1.165 0.000 0.753 183 L CB -0.618 40.653 42.059 -1.313 0.000 0.890 183 L HN 0.505 nan 8.230 nan 0.000 0.432 184 K N -1.487 118.714 120.400 -0.333 0.000 2.057 184 K HA -0.115 4.205 4.320 0.001 0.000 0.206 184 K C 1.874 178.402 176.600 -0.119 0.000 1.050 184 K CA 1.797 57.957 56.287 -0.212 0.000 0.935 184 K CB -0.350 32.076 32.500 -0.125 0.000 0.715 184 K HN 0.418 nan 8.250 nan 0.000 0.439 185 T N 0.417 114.917 114.554 -0.090 0.000 2.777 185 T HA -0.185 4.166 4.350 0.001 0.000 0.266 185 T C 1.559 176.263 174.700 0.007 0.000 1.040 185 T CA 1.128 63.189 62.100 -0.065 0.000 1.141 185 T CB -0.384 68.424 68.868 -0.101 0.000 0.868 185 T HN 0.282 nan 8.240 nan 0.000 0.444 186 Y N 1.586 121.862 120.300 -0.040 0.000 2.274 186 Y HA -0.008 4.542 4.550 0.001 0.000 0.290 186 Y C 1.784 177.911 175.900 0.379 0.000 1.145 186 Y CA 1.056 59.315 58.100 0.264 0.000 1.203 186 Y CB -0.397 38.219 38.460 0.259 0.000 0.984 186 Y HN 0.134 nan 8.280 nan 0.000 0.533 187 L N -0.736 120.570 121.223 0.139 0.000 2.552 187 L HA -0.041 4.300 4.340 0.001 0.000 0.227 187 L C 1.837 178.731 176.870 0.039 0.000 1.146 187 L CA 0.766 55.546 54.840 -0.100 0.000 0.858 187 L CB -0.649 41.212 42.059 -0.329 0.000 0.969 187 L HN 0.329 nan 8.230 nan 0.000 0.451 188 S N 1.293 117.084 115.700 0.152 0.000 4.054 188 S HA -0.326 4.145 4.470 0.001 0.000 0.618 188 S C 0.720 175.414 174.600 0.156 0.000 2.026 188 S CA 1.842 60.160 58.200 0.197 0.000 4.205 188 S CB -0.986 62.415 63.200 0.334 0.000 0.233 188 S HN 0.743 nan 8.310 nan 0.000 0.612 189 D N 1.361 121.911 120.400 0.250 0.000 2.427 189 D HA 0.572 5.212 4.640 0.001 0.000 0.224 189 D C 0.800 177.290 176.300 0.317 0.000 1.157 189 D CA 0.731 54.885 54.000 0.257 0.000 0.828 189 D CB -0.341 40.637 40.800 0.297 0.000 0.974 189 D HN 0.696 nan 8.370 nan 0.000 0.498 190 A N -0.071 122.932 122.820 0.304 0.000 2.238 190 A HA 0.193 4.513 4.320 0.001 0.000 0.210 190 A C 2.068 179.748 177.584 0.161 0.000 1.179 190 A CA -0.026 52.194 52.037 0.306 0.000 0.827 190 A CB -0.367 18.829 19.000 0.326 0.000 0.856 190 A HN 0.163 nan 8.150 nan 0.000 0.488 191 M N -0.001 119.620 119.600 0.035 0.000 2.108 191 M HA -0.104 4.376 4.480 0.001 0.000 0.261 191 M C -0.687 175.648 176.300 0.058 0.000 1.066 191 M CA 1.804 57.088 55.300 -0.027 0.000 1.107 191 M CB -1.271 31.275 32.600 -0.091 0.000 1.356 191 M HN 0.151 nan 8.290 nan 0.000 0.406 192 P HA -0.160 nan 4.420 nan 0.000 0.216 192 P C 0.871 178.045 177.300 -0.211 0.000 1.150 192 P CA 1.458 64.458 63.100 -0.166 0.000 0.837 192 P CB -0.273 31.222 31.700 -0.341 0.000 0.786 193 Y N -1.534 118.683 120.300 -0.137 0.000 2.293 193 Y HA -0.077 4.473 4.550 0.001 0.000 0.291 193 Y C 2.466 178.431 175.900 0.109 0.000 1.137 193 Y CA 1.016 59.056 58.100 -0.101 0.000 1.202 193 Y CB -1.044 37.306 38.460 -0.182 0.000 0.990 193 Y HN -0.097 nan 8.280 nan 0.000 0.537 194 M N -0.541 119.246 119.600 0.312 0.000 2.200 194 M HA -0.170 4.310 4.480 0.001 0.000 0.265 194 M C 1.183 177.608 176.300 0.207 0.000 1.066 194 M CA 1.356 56.868 55.300 0.353 0.000 1.127 194 M CB -0.188 32.604 32.600 0.319 0.000 1.379 194 M HN 0.083 nan 8.290 nan 0.000 0.420 195 D N 0.244 120.732 120.400 0.147 0.000 2.263 195 D HA -0.094 4.546 4.640 0.001 0.000 0.208 195 D C 2.035 178.338 176.300 0.006 0.000 0.971 195 D CA 0.957 54.991 54.000 0.057 0.000 0.867 195 D CB -0.290 40.516 40.800 0.010 0.000 0.929 195 D HN 0.157 nan 8.370 nan 0.000 0.492 196 V N 0.702 120.632 119.914 0.027 0.000 2.453 196 V HA -0.236 3.885 4.120 0.001 0.000 0.252 196 V C 2.227 178.406 176.094 0.141 0.000 1.068 196 V CA 1.507 63.825 62.300 0.029 0.000 1.070 196 V CB -0.339 31.540 31.823 0.093 0.000 0.664 196 V HN 0.266 nan 8.190 nan 0.000 0.461 197 M N -1.565 118.146 119.600 0.185 0.000 2.657 197 M HA 0.178 4.658 4.480 0.001 0.000 0.262 197 M C 1.740 178.076 176.300 0.060 0.000 1.213 197 M CA 1.106 56.526 55.300 0.200 0.000 1.182 197 M CB 0.381 33.076 32.600 0.158 0.000 1.303 197 M HN 0.213 nan 8.290 nan 0.000 0.501 198 L N -0.766 120.464 121.223 0.010 0.000 2.354 198 L HA 0.089 4.429 4.340 0.001 0.000 0.212 198 L C 0.506 177.346 176.870 -0.051 0.000 1.091 198 L CA 0.424 55.250 54.840 -0.023 0.000 0.828 198 L CB 0.077 42.124 42.059 -0.021 0.000 0.973 198 L HN 0.163 nan 8.230 nan 0.000 0.461 199 D N -0.505 119.861 120.400 -0.057 0.000 2.788 199 D HA 0.113 4.754 4.640 0.001 0.000 0.289 199 D C 1.470 177.712 176.300 -0.096 0.000 1.340 199 D CA -0.011 53.936 54.000 -0.088 0.000 0.831 199 D CB 0.379 41.119 40.800 -0.100 0.000 1.103 199 D HN -0.040 nan 8.370 nan 0.000 0.476 200 R N -0.870 119.575 120.500 -0.093 0.000 2.153 200 R HA 0.070 4.411 4.340 0.001 0.000 0.218 200 R C 0.820 177.054 176.300 -0.110 0.000 1.072 200 R CA 0.679 56.699 56.100 -0.132 0.000 0.990 200 R CB 0.342 30.554 30.300 -0.147 0.000 0.889 200 R HN 0.065 nan 8.270 nan 0.000 0.452 201 T N -0.499 114.010 114.554 -0.075 0.000 2.883 201 T HA 0.045 4.395 4.350 0.001 0.000 0.301 201 T C 0.520 175.186 174.700 -0.056 0.000 1.158 201 T CA -0.848 61.217 62.100 -0.059 0.000 1.007 201 T CB 1.903 70.754 68.868 -0.029 0.000 1.186 201 T HN 0.158 nan 8.240 nan 0.000 0.499 202 E N 1.966 122.135 120.200 -0.051 0.000 2.347 202 E HA 0.017 4.367 4.350 0.001 0.000 0.196 202 E C 1.605 178.181 176.600 -0.040 0.000 1.008 202 E CA 1.244 57.615 56.400 -0.049 0.000 0.852 202 E CB -0.472 29.201 29.700 -0.045 0.000 0.783 202 E HN 0.604 nan 8.360 nan 0.000 0.505 203 A N 1.325 124.127 122.820 -0.030 0.000 2.119 203 A HA 0.333 4.653 4.320 0.001 0.000 0.216 203 A C 1.361 178.933 177.584 -0.020 0.000 1.152 203 A CA 1.082 53.106 52.037 -0.021 0.000 0.708 203 A CB -0.691 18.302 19.000 -0.011 0.000 0.805 203 A HN 0.580 nan 8.150 nan 0.000 0.460 204 G N -1.221 107.563 108.800 -0.026 0.000 2.741 204 G HA2 0.002 3.963 3.960 0.001 0.000 0.222 204 G HA3 0.002 3.963 3.960 0.001 0.000 0.222 204 G C 0.125 175.023 174.900 -0.003 0.000 1.364 204 G CA 0.133 45.222 45.100 -0.018 0.000 0.866 204 G HN 1.509 nan 8.290 nan 0.000 0.555 205 T N -1.773 112.801 114.554 0.032 0.000 2.952 205 T HA 0.772 5.123 4.350 0.001 0.000 0.286 205 T C -0.137 174.525 174.700 -0.064 0.000 1.024 205 T CA 0.266 62.355 62.100 -0.019 0.000 1.029 205 T CB 2.110 70.963 68.868 -0.025 0.000 1.094 205 T HN 1.432 nan 8.240 nan 0.000 0.515 206 E N -0.095 119.971 120.200 -0.223 0.000 2.340 206 E HA 0.618 4.968 4.350 0.001 0.000 0.273 206 E C -1.292 175.065 176.600 -0.406 0.000 0.891 206 E CA -1.620 54.593 56.400 -0.311 0.000 0.757 206 E CB 1.901 31.514 29.700 -0.145 0.000 1.231 206 E HN 0.825 nan 8.360 nan 0.000 0.439 207 A N 3.785 126.309 122.820 -0.494 0.000 2.320 207 A HA 0.413 4.733 4.320 0.001 0.000 0.287 207 A C 0.119 177.613 177.584 -0.151 0.000 1.181 207 A CA -0.703 51.141 52.037 -0.321 0.000 0.831 207 A CB -0.034 18.597 19.000 -0.614 0.000 1.102 207 A HN 0.646 nan 8.150 nan 0.000 0.513 208 I N 2.477 123.028 120.570 -0.031 0.000 2.710 208 I HA 0.094 4.264 4.170 0.001 0.000 0.286 208 I C 1.493 177.638 176.117 0.046 0.000 1.181 208 I CA 0.237 61.544 61.300 0.011 0.000 1.430 208 I CB 0.525 38.554 38.000 0.047 0.000 1.367 208 I HN 0.772 nan 8.210 nan 0.000 0.577 209 G N 4.266 113.082 108.800 0.027 0.000 2.353 209 G HA2 0.390 4.351 3.960 0.001 0.000 0.239 209 G HA3 0.390 4.351 3.960 0.001 0.000 0.239 209 G C 0.395 175.331 174.900 0.060 0.000 1.295 209 G CA 0.362 45.486 45.100 0.040 0.000 0.884 209 G HN 1.203 nan 8.290 nan 0.000 0.537 210 G N 1.162 109.998 108.800 0.059 0.000 3.224 210 G HA2 -0.058 3.902 3.960 0.001 0.000 0.684 210 G HA3 -0.058 3.902 3.960 0.001 0.000 0.684 210 G C -0.380 174.576 174.900 0.093 0.000 1.180 210 G CA -0.618 44.513 45.100 0.051 0.000 1.099 210 G HN 0.852 nan 8.290 nan 0.000 0.476 211 I N 2.374 122.960 120.570 0.027 0.000 2.312 211 I HA 0.267 4.438 4.170 0.001 0.000 0.291 211 I C 0.870 176.997 176.117 0.016 0.000 1.031 211 I CA -0.385 60.950 61.300 0.059 0.000 1.293 211 I CB 1.586 39.538 38.000 -0.079 0.000 1.403 211 I HN 0.574 nan 8.210 nan 0.000 0.484 212 Q N 7.255 127.142 119.800 0.145 0.000 2.288 212 Q HA 0.297 4.637 4.340 0.001 0.000 0.258 212 Q C -1.070 175.064 176.000 0.225 0.000 0.957 212 Q CA -0.399 55.521 55.803 0.195 0.000 0.919 212 Q CB 0.871 29.789 28.738 0.299 0.000 1.185 212 Q HN 0.503 nan 8.270 nan 0.000 0.408 213 K N 4.743 125.212 120.400 0.115 0.000 2.323 213 K HA 0.472 4.792 4.320 0.001 0.000 0.259 213 K C -1.402 175.403 176.600 0.342 0.000 0.947 213 K CA -0.503 55.789 56.287 0.008 0.000 0.819 213 K CB 1.175 33.413 32.500 -0.437 0.000 1.109 213 K HN 0.553 nan 8.250 nan 0.000 0.429 214 W N 0.081 121.459 121.300 0.130 0.000 3.062 214 W HA 0.615 5.276 4.660 0.001 0.000 0.336 214 W C -1.792 174.854 176.519 0.212 0.000 1.224 214 W CA -1.146 56.289 57.345 0.150 0.000 1.159 214 W CB 0.586 30.127 29.460 0.135 0.000 1.454 214 W HN 0.070 nan 8.180 nan 0.000 0.569 215 V N 3.533 123.638 119.914 0.318 0.000 2.357 215 V HA 0.413 4.534 4.120 0.001 0.000 0.284 215 V C -0.138 176.108 176.094 0.253 0.000 1.018 215 V CA -0.793 61.629 62.300 0.202 0.000 0.841 215 V CB 0.892 32.819 31.823 0.172 0.000 0.991 215 V HN 0.513 nan 8.190 nan 0.000 0.437 216 I N 7.349 128.046 120.570 0.211 0.000 2.355 216 I HA 0.358 4.529 4.170 0.001 0.000 0.288 216 I C -2.164 174.069 176.117 0.194 0.000 0.999 216 I CA -2.074 59.385 61.300 0.264 0.000 1.163 216 I CB 2.555 40.781 38.000 0.376 0.000 1.316 216 I HN 0.412 nan 8.210 nan 0.000 0.454 217 P HA 0.063 nan 4.420 nan 0.000 0.241 217 P C -0.554 176.819 177.300 0.122 0.000 1.760 217 P CA -0.019 63.151 63.100 0.117 0.000 1.081 217 P CB -0.403 31.352 31.700 0.091 0.000 1.975 218 C N 0.333 119.718 119.300 0.142 0.000 3.288 218 C HA 0.504 4.964 4.460 0.001 0.000 0.318 218 C C -0.174 174.908 174.990 0.152 0.000 1.356 218 C CA -1.212 57.898 59.018 0.153 0.000 1.359 218 C CB 1.278 29.129 27.740 0.184 0.000 1.688 218 C HN 0.330 nan 8.230 nan 0.000 0.467 219 N N 1.430 120.261 118.700 0.219 0.000 2.508 219 N HA 0.078 4.818 4.740 0.001 0.000 0.264 219 N C 1.196 176.667 175.510 -0.066 0.000 1.216 219 N CA 0.252 53.351 53.050 0.081 0.000 0.943 219 N CB 0.713 39.173 38.487 -0.045 0.000 1.113 219 N HN 1.008 nan 8.380 nan 0.000 0.447 220 W N 4.549 125.808 121.300 -0.069 0.000 2.392 220 W HA -0.073 4.587 4.660 0.001 0.000 0.279 220 W C 0.812 177.116 176.519 -0.357 0.000 1.225 220 W CA 0.325 57.566 57.345 -0.174 0.000 1.233 220 W CB -0.470 29.026 29.460 0.060 0.000 1.122 220 W HN 0.513 nan 8.180 nan 0.000 0.561 221 K N 0.312 120.059 120.400 -1.089 0.000 2.148 221 K HA -0.096 4.224 4.320 0.001 0.000 0.204 221 K C 1.909 178.082 176.600 -0.712 0.000 1.050 221 K CA 1.578 57.204 56.287 -1.102 0.000 0.942 221 K CB -0.653 31.131 32.500 -1.193 0.000 0.724 221 K HN 0.101 nan 8.250 nan 0.000 0.446 222 F N 1.055 120.638 119.950 -0.613 0.000 2.134 222 F HA -0.227 4.301 4.527 0.001 0.000 0.299 222 F C 2.588 177.748 175.800 -1.066 0.000 1.097 222 F CA 1.024 58.561 58.000 -0.773 0.000 1.264 222 F CB -0.291 38.154 39.000 -0.924 0.000 1.001 222 F HN 0.046 nan 8.300 nan 0.000 0.479 223 A N -0.001 122.037 122.820 -1.303 0.000 1.897 223 A HA -0.005 4.316 4.320 0.001 0.000 0.215 223 A C 2.335 179.363 177.584 -0.927 0.000 1.181 223 A CA 1.426 52.455 52.037 -1.679 0.000 0.620 223 A CB -1.214 16.215 19.000 -2.617 0.000 0.821 223 A HN 0.299 nan 8.150 nan 0.000 0.443 224 A N -0.398 121.965 122.820 -0.761 0.000 1.902 224 A HA -0.191 4.129 4.320 0.001 0.000 0.217 224 A C 2.062 179.609 177.584 -0.062 0.000 1.181 224 A CA 1.771 53.677 52.037 -0.218 0.000 0.623 224 A CB -0.514 18.476 19.000 -0.018 0.000 0.818 224 A HN 0.634 nan 8.150 nan 0.000 0.443 225 E N -0.667 119.421 120.200 -0.186 0.000 2.072 225 E HA -0.238 4.112 4.350 0.001 0.000 0.191 225 E C 2.225 178.838 176.600 0.022 0.000 0.985 225 E CA 1.172 57.513 56.400 -0.100 0.000 0.801 225 E CB -0.175 29.469 29.700 -0.093 0.000 0.750 225 E HN 0.746 nan 8.360 nan 0.000 0.452 226 Q N -0.561 119.263 119.800 0.040 0.000 2.096 226 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 226 Q C 1.812 177.843 176.000 0.052 0.000 0.982 226 Q CA 1.508 57.356 55.803 0.076 0.000 0.850 226 Q CB -0.069 28.788 28.738 0.198 0.000 0.901 226 Q HN 0.280 nan 8.270 nan 0.000 0.422 227 F N -1.009 118.985 119.950 0.073 0.000 2.558 227 F HA -0.091 4.437 4.527 0.001 0.000 0.298 227 F C 2.406 178.344 175.800 0.230 0.000 1.119 227 F CA 0.386 58.482 58.000 0.159 0.000 1.451 227 F CB -0.459 38.715 39.000 0.290 0.000 1.091 227 F HN 0.283 nan 8.300 nan 0.000 0.563 228 C N -1.637 117.846 119.300 0.304 0.000 2.486 228 C HA 0.040 4.500 4.460 0.001 0.000 0.279 228 C C 2.555 177.709 174.990 0.274 0.000 1.302 228 C CA 1.499 60.664 59.018 0.245 0.000 1.720 228 C CB -0.672 27.141 27.740 0.122 0.000 2.030 228 C HN 0.411 nan 8.230 nan 0.000 0.490 229 S N -1.589 114.215 115.700 0.175 0.000 2.800 229 S HA 0.167 4.638 4.470 0.001 0.000 0.266 229 S C -0.437 174.205 174.600 0.070 0.000 1.029 229 S CA -0.008 58.291 58.200 0.165 0.000 1.302 229 S CB -0.314 62.930 63.200 0.073 0.000 1.212 229 S HN 0.600 nan 8.310 nan 0.000 0.683 230 D N 1.863 122.195 120.400 -0.113 0.000 2.540 230 D HA 0.317 4.957 4.640 0.001 0.000 0.251 230 D C 0.590 176.904 176.300 0.022 0.000 1.159 230 D CA -0.265 53.749 54.000 0.024 0.000 0.974 230 D CB 0.781 41.628 40.800 0.078 0.000 0.996 230 D HN 0.278 nan 8.370 nan 0.000 0.512 231 M N 2.300 121.932 119.600 0.054 0.000 2.447 231 M HA 0.053 4.534 4.480 0.001 0.000 0.264 231 M C 1.322 177.856 176.300 0.390 0.000 1.095 231 M CA 0.825 56.206 55.300 0.136 0.000 1.125 231 M CB -0.289 32.294 32.600 -0.029 0.000 1.389 231 M HN 0.450 nan 8.290 nan 0.000 0.459 232 Y N 0.361 120.850 120.300 0.316 0.000 2.139 232 Y HA -0.425 4.125 4.550 0.001 0.000 0.282 232 Y C 2.628 178.596 175.900 0.113 0.000 1.179 232 Y CA 2.132 60.364 58.100 0.221 0.000 1.161 232 Y CB -0.284 38.261 38.460 0.142 0.000 0.970 232 Y HN 0.565 nan 8.280 nan 0.000 0.511 233 H N -0.890 118.202 119.070 0.036 0.000 2.389 233 H HA -0.073 4.484 4.556 0.001 0.000 0.299 233 H C 2.072 177.401 175.328 0.001 0.000 1.081 233 H CA 1.310 57.304 56.048 -0.090 0.000 1.345 233 H CB -0.804 28.934 29.762 -0.041 0.000 1.393 233 H HN 0.410 nan 8.280 nan 0.000 0.520 234 A N 1.152 123.621 122.820 -0.586 0.000 1.968 234 A HA 0.064 4.384 4.320 0.001 0.000 0.217 234 A C 2.692 180.325 177.584 0.082 0.000 1.169 234 A CA 1.089 53.016 52.037 -0.183 0.000 0.638 234 A CB -1.022 17.933 19.000 -0.074 0.000 0.812 234 A HN 0.594 nan 8.150 nan 0.000 0.446 235 G N -1.151 107.759 108.800 0.184 0.000 2.920 235 G HA2 0.194 4.155 3.960 0.001 0.000 0.208 235 G HA3 0.194 4.155 3.960 0.001 0.000 0.208 235 G C 1.157 176.059 174.900 0.002 0.000 1.159 235 G CA 1.510 46.758 45.100 0.248 0.000 0.784 235 G HN 0.621 nan 8.290 nan 0.000 0.535 236 T N -2.663 111.825 114.554 -0.110 0.000 3.274 236 T HA 0.356 4.707 4.350 0.001 0.000 0.186 236 T C 1.677 176.299 174.700 -0.130 0.000 0.799 236 T CA 0.513 62.504 62.100 -0.181 0.000 1.611 236 T CB 0.318 68.968 68.868 -0.363 0.000 2.155 236 T HN -0.055 nan 8.240 nan 0.000 0.427 237 M N 0.115 119.620 119.600 -0.159 0.000 2.251 237 M HA 0.486 4.967 4.480 0.001 0.000 0.308 237 M C 1.929 178.129 176.300 -0.165 0.000 0.967 237 M CA 0.211 55.429 55.300 -0.137 0.000 1.103 237 M CB 0.422 32.941 32.600 -0.136 0.000 1.815 237 M HN 0.305 nan 8.290 nan 0.000 0.623 238 S N -0.126 115.443 115.700 -0.219 0.000 2.383 238 S HA -0.082 4.388 4.470 0.001 0.000 0.229 238 S C 0.976 175.284 174.600 -0.488 0.000 1.030 238 S CA 1.144 59.127 58.200 -0.362 0.000 1.002 238 S CB -0.319 62.654 63.200 -0.379 0.000 0.829 238 S HN 0.507 nan 8.310 nan 0.000 0.467 239 H N -0.348 118.677 119.070 -0.074 0.000 2.510 239 H HA 0.358 4.915 4.556 0.001 0.000 0.266 239 H C 1.164 176.385 175.328 -0.177 0.000 1.146 239 H CA -0.248 55.721 56.048 -0.132 0.000 0.993 239 H CB -0.140 29.651 29.762 0.048 0.000 1.727 239 H HN 0.267 nan 8.280 nan 0.000 0.590 240 L N 0.644 121.828 121.223 -0.065 0.000 2.046 240 L HA -0.191 4.149 4.340 0.001 0.000 0.208 240 L C 2.514 179.312 176.870 -0.119 0.000 1.077 240 L CA 1.851 56.646 54.840 -0.074 0.000 0.747 240 L CB -0.239 41.776 42.059 -0.074 0.000 0.896 240 L HN 0.263 nan 8.230 nan 0.000 0.432 241 S N -0.529 115.079 115.700 -0.153 0.000 2.406 241 S HA -0.068 4.402 4.470 0.001 0.000 0.228 241 S C 2.050 176.487 174.600 -0.272 0.000 1.020 241 S CA 0.747 58.842 58.200 -0.175 0.000 0.965 241 S CB -0.737 62.370 63.200 -0.156 0.000 0.798 241 S HN 0.410 nan 8.310 nan 0.000 0.488 242 G N 1.442 109.971 108.800 -0.451 0.000 2.408 242 G HA2 -0.076 3.885 3.960 0.001 0.000 0.217 242 G HA3 -0.076 3.885 3.960 0.001 0.000 0.217 242 G C 1.415 175.885 174.900 -0.716 0.000 1.150 242 G CA 0.919 45.460 45.100 -0.931 0.000 0.776 242 G HN 0.466 nan 8.290 nan 0.000 0.542 243 V N 0.628 120.321 119.914 -0.370 0.000 2.358 243 V HA -0.101 4.020 4.120 0.001 0.000 0.246 243 V C 2.668 178.726 176.094 -0.059 0.000 1.047 243 V CA 1.488 63.757 62.300 -0.051 0.000 1.035 243 V CB -0.383 31.460 31.823 0.033 0.000 0.658 243 V HN 0.335 nan 8.190 nan 0.000 0.452 244 L N 0.873 122.038 121.223 -0.098 0.000 2.131 244 L HA -0.089 4.252 4.340 0.001 0.000 0.210 244 L C 2.439 179.266 176.870 -0.072 0.000 1.092 244 L CA 2.135 56.931 54.840 -0.074 0.000 0.759 244 L CB -0.778 41.233 42.059 -0.079 0.000 0.903 244 L HN 0.238 nan 8.230 nan 0.000 0.435 245 A N -0.765 121.991 122.820 -0.106 0.000 1.978 245 A HA -0.090 4.230 4.320 0.001 0.000 0.220 245 A C 2.186 179.747 177.584 -0.039 0.000 1.170 245 A CA 1.496 53.482 52.037 -0.085 0.000 0.636 245 A CB -1.279 17.645 19.000 -0.127 0.000 0.810 245 A HN 0.515 nan 8.150 nan 0.000 0.448 246 G N -1.272 107.520 108.800 -0.013 0.000 2.985 246 G HA2 0.370 4.330 3.960 0.001 0.000 0.209 246 G HA3 0.370 4.330 3.960 0.001 0.000 0.209 246 G C 0.440 175.344 174.900 0.007 0.000 1.165 246 G CA -0.276 44.835 45.100 0.020 0.000 0.776 246 G HN 0.376 nan 8.290 nan 0.000 0.541 247 L N 2.146 123.365 121.223 -0.007 0.000 2.326 247 L HA 0.326 4.667 4.340 0.001 0.000 0.278 247 L C -1.630 175.233 176.870 -0.012 0.000 1.092 247 L CA -1.950 52.885 54.840 -0.009 0.000 0.810 247 L CB 1.332 43.382 42.059 -0.015 0.000 1.153 247 L HN -0.022 nan 8.230 nan 0.000 0.439 248 P HA 0.141 nan 4.420 nan 0.000 0.272 248 P C -2.311 174.981 177.300 -0.013 0.000 1.230 248 P CA -1.376 61.718 63.100 -0.010 0.000 0.788 248 P CB 0.136 31.832 31.700 -0.008 0.000 0.949 249 P HA -0.201 nan 4.420 nan 0.000 0.217 249 P C 1.319 178.611 177.300 -0.014 0.000 1.148 249 P CA 1.615 64.707 63.100 -0.014 0.000 0.834 249 P CB -0.115 31.577 31.700 -0.013 0.000 0.783 250 E N -1.106 119.087 120.200 -0.011 0.000 2.481 250 E HA -0.035 4.315 4.350 0.001 0.000 0.195 250 E C 0.533 177.126 176.600 -0.012 0.000 1.047 250 E CA 0.525 56.919 56.400 -0.011 0.000 0.867 250 E CB -0.336 29.359 29.700 -0.008 0.000 0.858 250 E HN 0.291 nan 8.360 nan 0.000 0.513 251 M N 2.093 121.685 119.600 -0.013 0.000 2.436 251 M HA 0.258 4.739 4.480 0.001 0.000 0.331 251 M C -0.670 175.620 176.300 -0.017 0.000 1.135 251 M CA -0.823 54.469 55.300 -0.014 0.000 0.987 251 M CB 1.844 34.437 32.600 -0.012 0.000 1.687 251 M HN -0.023 nan 8.290 nan 0.000 0.445 252 D N 1.744 122.133 120.400 -0.018 0.000 2.714 252 D HA 0.316 4.957 4.640 0.001 0.000 0.278 252 D C 0.251 176.538 176.300 -0.021 0.000 1.102 252 D CA -0.651 53.336 54.000 -0.022 0.000 1.108 252 D CB 0.855 41.642 40.800 -0.022 0.000 1.444 252 D HN 0.532 nan 8.370 nan 0.000 0.568 253 L N -0.145 121.063 121.223 -0.025 0.000 2.376 253 L HA -0.066 4.274 4.340 0.001 0.000 0.219 253 L C 2.315 179.173 176.870 -0.020 0.000 1.133 253 L CA 1.597 56.423 54.840 -0.024 0.000 0.816 253 L CB -0.514 41.527 42.059 -0.030 0.000 0.933 253 L HN 0.615 nan 8.230 nan 0.000 0.449 254 T N -4.120 110.422 114.554 -0.019 0.000 2.951 254 T HA -0.150 4.201 4.350 0.001 0.000 0.268 254 T C 1.699 176.391 174.700 -0.013 0.000 1.073 254 T CA 0.709 62.800 62.100 -0.016 0.000 1.134 254 T CB -0.043 68.816 68.868 -0.015 0.000 0.884 254 T HN 0.372 nan 8.240 nan 0.000 0.479 255 Q N -0.137 119.655 119.800 -0.014 0.000 2.212 255 Q HA 0.304 4.645 4.340 0.001 0.000 0.199 255 Q C 0.540 176.532 176.000 -0.014 0.000 0.950 255 Q CA 0.007 55.802 55.803 -0.013 0.000 0.863 255 Q CB 0.028 28.759 28.738 -0.012 0.000 0.944 255 Q HN 0.492 nan 8.270 nan 0.000 0.465 256 I N 1.157 121.718 120.570 -0.016 0.000 2.575 256 I HA -0.091 4.080 4.170 0.001 0.000 0.285 256 I C 0.933 177.038 176.117 -0.019 0.000 1.085 256 I CA 0.054 61.343 61.300 -0.019 0.000 1.403 256 I CB 0.691 38.681 38.000 -0.017 0.000 1.409 256 I HN 0.080 nan 8.210 nan 0.000 0.557 257 Q N 4.242 124.027 119.800 -0.026 0.000 1.015 257 Q HA 0.026 4.366 4.340 0.001 0.000 0.859 257 Q C 0.537 176.524 176.000 -0.023 0.000 0.874 257 Q CA 1.218 57.007 55.803 -0.024 0.000 0.863 257 Q CB -0.142 28.577 28.738 -0.032 0.000 1.657 257 Q HN 0.748 nan 8.270 nan 0.000 0.185 258 L N -2.821 118.380 121.223 -0.037 0.000 1.589 258 L HA 0.201 4.541 4.340 0.001 0.000 0.094 258 L C -1.108 175.705 176.870 -0.095 0.000 1.503 258 L CA 0.997 55.821 54.840 -0.026 0.000 1.083 258 L CB 0.435 42.506 42.059 0.021 0.000 2.178 258 L HN 0.484 nan 8.230 nan 0.000 0.449 259 S N -0.358 115.285 115.700 -0.096 0.000 2.681 259 S HA 0.042 4.512 4.470 0.001 0.000 0.857 259 S C -0.294 174.309 174.600 0.005 0.000 0.789 259 S CA 0.479 58.525 58.200 -0.256 0.000 1.578 259 S CB -0.750 61.980 63.200 -0.784 0.000 1.138 259 S HN 0.492 nan 8.310 nan 0.000 0.226 260 K N 1.558 122.041 120.400 0.140 0.000 2.585 260 K HA 0.164 4.485 4.320 0.001 0.000 0.210 260 K C -0.312 176.506 176.600 0.363 0.000 1.294 260 K CA -0.348 56.162 56.287 0.371 0.000 1.025 260 K CB 0.549 33.248 32.500 0.332 0.000 1.076 260 K HN 0.431 nan 8.250 nan 0.000 0.613 261 N N 1.080 119.959 118.700 0.297 0.000 2.424 261 N HA 0.481 5.221 4.740 0.001 0.000 0.271 261 N C -0.643 175.036 175.510 0.282 0.000 0.985 261 N CA 0.150 53.369 53.050 0.283 0.000 0.921 261 N CB 1.537 40.158 38.487 0.224 0.000 1.149 261 N HN 0.249 nan 8.380 nan 0.000 0.492 262 G N 1.714 110.554 108.800 0.067 0.000 2.320 262 G HA2 0.261 4.222 3.960 0.001 0.000 0.296 262 G HA3 0.261 4.222 3.960 0.001 0.000 0.296 262 G C -1.759 172.844 174.900 -0.495 0.000 1.306 262 G CA -0.850 44.115 45.100 -0.226 0.000 0.836 262 G HN 0.616 nan 8.290 nan 0.000 0.517 263 N N -0.938 117.149 118.700 -1.021 0.000 2.647 263 N HA 0.615 5.356 4.740 0.001 0.000 0.266 263 N C -0.753 173.778 175.510 -1.632 0.000 1.373 263 N CA -0.846 51.560 53.050 -1.074 0.000 0.807 263 N CB 2.305 40.357 38.487 -0.725 0.000 1.513 263 N HN 0.859 nan 8.380 nan 0.000 0.505 264 Q N 0.060 119.277 119.800 -0.972 0.000 2.458 264 Q HA 0.626 4.967 4.340 0.001 0.000 0.282 264 Q C -1.735 174.123 176.000 -0.237 0.000 1.106 264 Q CA -0.884 54.500 55.803 -0.698 0.000 0.814 264 Q CB 2.247 30.762 28.738 -0.371 0.000 1.425 264 Q HN 0.547 nan 8.270 nan 0.000 0.437 265 F N 0.894 120.735 119.950 -0.182 0.000 2.520 265 F HA 0.602 5.130 4.527 0.001 0.000 0.322 265 F C -1.302 174.417 175.800 -0.135 0.000 1.103 265 F CA -0.908 57.021 58.000 -0.119 0.000 0.926 265 F CB 2.012 40.818 39.000 -0.324 0.000 1.154 265 F HN 0.714 nan 8.300 nan 0.000 0.453 266 R N 4.396 124.362 120.500 -0.891 0.000 2.437 266 R HA 0.505 4.845 4.340 0.001 0.000 0.310 266 R C -0.793 174.793 176.300 -1.190 0.000 0.955 266 R CA -0.541 55.037 56.100 -0.870 0.000 0.851 266 R CB 1.383 31.448 30.300 -0.392 0.000 1.161 266 R HN 0.903 nan 8.270 nan 0.000 0.446 267 S N 3.062 118.162 115.700 -1.000 0.000 2.572 267 S HA 0.131 4.601 4.470 0.001 0.000 0.279 267 S C 1.343 175.832 174.600 -0.185 0.000 1.341 267 S CA -0.128 57.803 58.200 -0.449 0.000 1.043 267 S CB 1.688 64.854 63.200 -0.056 0.000 0.887 267 S HN 0.752 nan 8.310 nan 0.000 0.516 268 A N 2.325 125.163 122.820 0.030 0.000 1.940 268 A HA 0.088 4.409 4.320 0.001 0.000 0.219 268 A C 0.440 178.102 177.584 0.130 0.000 1.176 268 A CA 0.874 52.960 52.037 0.082 0.000 0.631 268 A CB -0.556 18.532 19.000 0.147 0.000 0.814 268 A HN 0.972 nan 8.150 nan 0.000 0.446 269 W N -3.248 117.991 121.300 -0.101 0.000 3.127 269 W HA 0.455 5.115 4.660 0.001 0.000 0.330 269 W C 0.579 176.833 176.519 -0.442 0.000 1.187 269 W CA 0.202 57.438 57.345 -0.182 0.000 1.198 269 W CB 1.189 30.603 29.460 -0.078 0.000 1.408 269 W HN 0.769 nan 8.180 nan 0.000 0.529 270 G N 1.430 109.163 108.800 -1.778 0.000 2.238 270 G HA2 0.132 4.092 3.960 0.001 0.000 0.217 270 G HA3 0.132 4.092 3.960 0.001 0.000 0.217 270 G C 1.018 174.562 174.900 -2.261 0.000 0.996 270 G CA 0.631 44.196 45.100 -2.560 0.000 0.632 270 G HN 2.222 nan 8.290 nan 0.000 0.503 271 G N -0.116 107.862 108.800 -1.370 0.000 2.136 271 G HA2 -0.220 3.741 3.960 0.001 0.000 0.242 271 G HA3 -0.220 3.741 3.960 0.001 0.000 0.242 271 G C 0.213 174.816 174.900 -0.495 0.000 0.989 271 G CA 0.838 45.425 45.100 -0.854 0.000 0.682 271 G HN 1.397 nan 8.290 nan 0.000 0.522 272 H N 0.266 119.188 119.070 -0.246 0.000 2.615 272 H HA 0.592 5.148 4.556 0.001 0.000 0.363 272 H C 0.792 176.032 175.328 -0.147 0.000 1.148 272 H CA 0.640 56.648 56.048 -0.066 0.000 1.401 272 H CB 1.430 31.203 29.762 0.018 0.000 1.461 272 H HN 0.783 nan 8.280 nan 0.000 0.588 273 G N -1.062 107.796 108.800 0.097 0.000 2.720 273 G HA2 0.578 4.538 3.960 0.001 0.000 0.295 273 G HA3 0.578 4.538 3.960 0.001 0.000 0.295 273 G C -1.660 173.319 174.900 0.132 0.000 1.437 273 G CA -0.101 45.002 45.100 0.004 0.000 0.886 273 G HN 0.795 nan 8.290 nan 0.000 0.509 274 A N -0.549 122.355 122.820 0.139 0.000 2.572 274 A HA 1.011 5.332 4.320 0.001 0.000 0.295 274 A C -0.186 177.367 177.584 -0.051 0.000 1.072 274 A CA -0.138 51.945 52.037 0.078 0.000 0.691 274 A CB 2.038 21.134 19.000 0.161 0.000 1.291 274 A HN 2.121 nan 8.150 nan 0.000 0.404 275 G N -0.488 107.969 108.800 -0.572 0.000 2.706 275 G HA2 0.744 4.704 3.960 0.001 0.000 0.297 275 G HA3 0.744 4.704 3.960 0.001 0.000 0.297 275 G C -1.255 173.434 174.900 -0.352 0.000 1.403 275 G CA -0.205 44.488 45.100 -0.677 0.000 0.954 275 G HN 1.889 nan 8.290 nan 0.000 0.500 276 W N 0.752 121.800 121.300 -0.421 0.000 3.248 276 W HA 0.758 5.418 4.660 0.001 0.000 0.311 276 W C -1.949 174.381 176.519 -0.315 0.000 1.258 276 W CA -1.942 55.245 57.345 -0.263 0.000 1.191 276 W CB 0.838 30.237 29.460 -0.103 0.000 1.389 276 W HN 0.417 nan 8.180 nan 0.000 0.561 277 F N 2.263 122.330 119.950 0.194 0.000 2.377 277 F HA 0.643 5.171 4.527 0.001 0.000 0.328 277 F C 0.588 176.634 175.800 0.410 0.000 1.094 277 F CA -0.907 57.185 58.000 0.154 0.000 1.093 277 F CB 1.077 40.164 39.000 0.145 0.000 1.214 277 F HN 0.044 nan 8.300 nan 0.000 0.518 278 I N 2.109 123.013 120.570 0.557 0.000 2.433 278 I HA 0.214 4.385 4.170 0.001 0.000 0.292 278 I C -0.017 176.378 176.117 0.463 0.000 1.001 278 I CA -0.708 60.918 61.300 0.542 0.000 1.119 278 I CB 1.478 39.745 38.000 0.444 0.000 1.289 278 I HN 0.725 nan 8.210 nan 0.000 0.438 279 N N 3.153 122.189 118.700 0.559 0.000 2.714 279 N HA -0.229 4.512 4.740 0.001 0.000 0.250 279 N C -0.979 174.601 175.510 0.117 0.000 1.117 279 N CA 0.932 54.210 53.050 0.381 0.000 0.719 279 N CB -0.669 37.967 38.487 0.248 0.000 1.081 279 N HN 0.739 nan 8.380 nan 0.000 0.557 280 D N -1.505 118.867 120.400 -0.047 0.000 2.478 280 D HA 0.341 4.982 4.640 0.001 0.000 0.240 280 D C 0.455 176.349 176.300 -0.678 0.000 1.364 280 D CA 0.107 53.930 54.000 -0.295 0.000 0.987 280 D CB 0.633 41.353 40.800 -0.134 0.000 1.328 280 D HN 0.106 nan 8.370 nan 0.000 0.584 281 S N 1.055 116.222 115.700 -0.887 0.000 2.593 281 S HA 0.027 4.497 4.470 0.001 0.000 0.217 281 S C 1.518 175.950 174.600 -0.280 0.000 0.966 281 S CA 0.012 57.729 58.200 -0.806 0.000 0.914 281 S CB 0.157 62.965 63.200 -0.653 0.000 0.776 281 S HN 0.229 nan 8.310 nan 0.000 0.523 282 S N 3.087 118.647 115.700 -0.234 0.000 2.359 282 S HA -0.092 4.378 4.470 0.001 0.000 0.224 282 S C 2.031 176.585 174.600 -0.077 0.000 1.035 282 S CA 1.605 59.724 58.200 -0.137 0.000 1.018 282 S CB -0.514 62.599 63.200 -0.146 0.000 0.876 282 S HN 0.810 nan 8.310 nan 0.000 0.448 283 I N 0.255 120.781 120.570 -0.074 0.000 2.394 283 I HA -0.006 4.164 4.170 0.001 0.000 0.251 283 I C 2.003 178.141 176.117 0.037 0.000 1.136 283 I CA 1.354 62.663 61.300 0.015 0.000 1.425 283 I CB -1.316 36.737 38.000 0.088 0.000 1.079 283 I HN 0.214 nan 8.210 nan 0.000 0.425 284 L N 0.876 122.126 121.223 0.044 0.000 2.068 284 L HA 0.006 4.347 4.340 0.001 0.000 0.204 284 L C 2.402 179.264 176.870 -0.014 0.000 1.076 284 L CA 1.381 56.235 54.840 0.023 0.000 0.753 284 L CB -0.828 41.293 42.059 0.104 0.000 0.910 284 L HN 0.218 nan 8.230 nan 0.000 0.439 285 L N -1.134 120.082 121.223 -0.011 0.000 2.079 285 L HA -0.218 4.122 4.340 0.001 0.000 0.210 285 L C 2.684 179.555 176.870 0.003 0.000 1.081 285 L CA 1.946 56.779 54.840 -0.012 0.000 0.752 285 L CB -0.607 41.438 42.059 -0.024 0.000 0.896 285 L HN 0.416 nan 8.230 nan 0.000 0.433 286 S N -1.928 113.786 115.700 0.023 0.000 2.402 286 S HA -0.103 4.368 4.470 0.001 0.000 0.229 286 S C 1.738 176.404 174.600 0.109 0.000 1.021 286 S CA 1.380 59.629 58.200 0.083 0.000 0.974 286 S CB -0.117 63.167 63.200 0.140 0.000 0.800 286 S HN 0.300 nan 8.310 nan 0.000 0.484 287 V N 1.173 121.092 119.914 0.008 0.000 2.492 287 V HA 0.060 4.181 4.120 0.001 0.000 0.241 287 V C 2.322 178.398 176.094 -0.030 0.000 1.041 287 V CA 1.284 63.548 62.300 -0.060 0.000 1.057 287 V CB 0.109 31.803 31.823 -0.214 0.000 0.711 287 V HN 0.597 nan 8.190 nan 0.000 0.468 288 V N -2.000 117.872 119.914 -0.070 0.000 3.565 288 V HA 0.715 4.836 4.120 0.001 0.000 0.260 288 V C 0.956 176.985 176.094 -0.108 0.000 1.231 288 V CA 0.437 62.660 62.300 -0.129 0.000 1.100 288 V CB -0.524 31.159 31.823 -0.234 0.000 0.807 288 V HN 0.852 nan 8.190 nan 0.000 0.454 289 G N 1.275 110.043 108.800 -0.053 0.000 2.757 289 G HA2 -0.131 3.829 3.960 0.001 0.000 0.638 289 G HA3 -0.131 3.829 3.960 0.001 0.000 0.638 289 G C -1.407 173.480 174.900 -0.021 0.000 1.344 289 G CA -0.087 44.994 45.100 -0.032 0.000 0.855 289 G HN 0.321 nan 8.290 nan 0.000 0.537 290 P HA -0.019 nan 4.420 nan 0.000 0.219 290 P C 1.539 178.861 177.300 0.036 0.000 1.150 290 P CA 1.520 64.632 63.100 0.019 0.000 0.814 290 P CB 0.048 31.759 31.700 0.017 0.000 0.787 291 K N -0.237 120.173 120.400 0.016 0.000 2.025 291 K HA -0.033 4.287 4.320 0.001 0.000 0.207 291 K C 2.305 178.941 176.600 0.059 0.000 1.049 291 K CA 1.187 57.493 56.287 0.032 0.000 0.933 291 K CB -0.466 32.034 32.500 0.000 0.000 0.714 291 K HN 0.147 nan 8.250 nan 0.000 0.438 292 I N 0.790 121.345 120.570 -0.025 0.000 2.286 292 I HA -0.225 3.945 4.170 0.001 0.000 0.245 292 I C 2.100 178.326 176.117 0.181 0.000 1.104 292 I CA 1.113 62.393 61.300 -0.033 0.000 1.397 292 I CB -0.423 37.325 38.000 -0.419 0.000 1.072 292 I HN 0.163 nan 8.210 nan 0.000 0.417 293 T N 0.017 114.647 114.554 0.125 0.000 2.720 293 T HA -0.298 4.052 4.350 0.001 0.000 0.268 293 T C 1.844 176.717 174.700 0.287 0.000 1.037 293 T CA 1.568 63.800 62.100 0.219 0.000 1.144 293 T CB -0.294 68.654 68.868 0.134 0.000 0.864 293 T HN 0.412 nan 8.240 nan 0.000 0.444 294 Q N -0.504 119.425 119.800 0.215 0.000 2.084 294 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 294 Q C 2.147 178.289 176.000 0.238 0.000 0.978 294 Q CA 1.368 57.289 55.803 0.196 0.000 0.844 294 Q CB -0.254 28.571 28.738 0.145 0.000 0.898 294 Q HN 0.697 nan 8.270 nan 0.000 0.426 295 Y N -0.545 119.857 120.300 0.171 0.000 2.224 295 Y HA -0.251 4.300 4.550 0.001 0.000 0.289 295 Y C 1.797 177.845 175.900 0.247 0.000 1.146 295 Y CA 1.633 59.849 58.100 0.193 0.000 1.182 295 Y CB -0.361 38.233 38.460 0.224 0.000 0.983 295 Y HN 0.343 nan 8.280 nan 0.000 0.524 296 W N 0.929 122.317 121.300 0.148 0.000 2.519 296 W HA -0.117 4.544 4.660 0.001 0.000 0.266 296 W C 1.366 177.881 176.519 -0.007 0.000 1.253 296 W CA 2.017 59.406 57.345 0.073 0.000 1.274 296 W CB 0.101 29.672 29.460 0.184 0.000 1.114 296 W HN 0.353 nan 8.180 nan 0.000 0.596 297 T N -3.269 111.369 114.554 0.140 0.000 2.989 297 T HA 0.203 4.554 4.350 0.001 0.000 0.250 297 T C 0.495 175.202 174.700 0.012 0.000 0.981 297 T CA -0.052 62.098 62.100 0.083 0.000 0.980 297 T CB 0.569 69.601 68.868 0.272 0.000 1.133 297 T HN -0.081 nan 8.240 nan 0.000 0.489 298 Q N 0.504 120.319 119.800 0.025 0.000 2.356 298 Q HA 0.615 4.956 4.340 0.001 0.000 0.270 298 Q C -0.269 175.719 176.000 -0.021 0.000 1.058 298 Q CA -0.456 55.352 55.803 0.009 0.000 0.802 298 Q CB 2.258 31.025 28.738 0.048 0.000 1.303 298 Q HN 0.704 nan 8.270 nan 0.000 0.444 299 G N 1.667 110.447 108.800 -0.035 0.000 2.462 299 G HA2 -0.142 3.819 3.960 0.001 0.000 0.685 299 G HA3 -0.142 3.819 3.960 0.001 0.000 0.685 299 G C -2.546 172.311 174.900 -0.072 0.000 1.295 299 G CA -1.036 44.042 45.100 -0.035 0.000 0.941 299 G HN 0.444 nan 8.290 nan 0.000 0.554 300 P HA -0.009 nan 4.420 nan 0.000 0.216 300 P C 2.222 179.458 177.300 -0.106 0.000 1.150 300 P CA 2.977 66.039 63.100 -0.063 0.000 0.837 300 P CB -0.023 31.659 31.700 -0.029 0.000 0.786 301 A N -0.029 122.704 122.820 -0.145 0.000 1.898 301 A HA -0.077 4.243 4.320 0.001 0.000 0.216 301 A C 2.336 179.727 177.584 -0.321 0.000 1.181 301 A CA 2.057 53.952 52.037 -0.236 0.000 0.620 301 A CB -1.570 17.207 19.000 -0.370 0.000 0.819 301 A HN 0.196 nan 8.150 nan 0.000 0.442 302 A N -0.251 122.362 122.820 -0.344 0.000 1.930 302 A HA -0.135 4.186 4.320 0.001 0.000 0.217 302 A C 1.900 179.332 177.584 -0.252 0.000 1.175 302 A CA 1.611 53.444 52.037 -0.342 0.000 0.627 302 A CB -0.480 18.354 19.000 -0.276 0.000 0.815 302 A HN 0.629 nan 8.150 nan 0.000 0.443 303 E N -0.400 119.692 120.200 -0.181 0.000 2.072 303 E HA -0.185 4.166 4.350 0.001 0.000 0.191 303 E C 2.089 178.604 176.600 -0.142 0.000 0.985 303 E CA 1.265 57.581 56.400 -0.139 0.000 0.801 303 E CB -0.114 29.527 29.700 -0.099 0.000 0.750 303 E HN 0.615 nan 8.360 nan 0.000 0.452 304 K N 0.748 121.062 120.400 -0.143 0.000 2.057 304 K HA -0.137 4.183 4.320 0.001 0.000 0.207 304 K C 2.152 178.659 176.600 -0.155 0.000 1.049 304 K CA 1.152 57.361 56.287 -0.129 0.000 0.931 304 K CB -0.101 32.332 32.500 -0.112 0.000 0.714 304 K HN 0.083 nan 8.250 nan 0.000 0.440 305 A N 1.059 123.755 122.820 -0.206 0.000 1.933 305 A HA -0.107 4.213 4.320 0.001 0.000 0.218 305 A C 2.288 179.735 177.584 -0.229 0.000 1.175 305 A CA 1.849 53.742 52.037 -0.241 0.000 0.628 305 A CB -0.668 18.120 19.000 -0.353 0.000 0.814 305 A HN 0.482 nan 8.150 nan 0.000 0.444 306 A N -0.211 122.475 122.820 -0.222 0.000 1.933 306 A HA -0.149 4.171 4.320 0.001 0.000 0.218 306 A C 2.245 179.734 177.584 -0.158 0.000 1.175 306 A CA 1.443 53.363 52.037 -0.196 0.000 0.628 306 A CB -0.412 18.482 19.000 -0.177 0.000 0.814 306 A HN 0.565 nan 8.150 nan 0.000 0.444 307 R N -0.840 119.578 120.500 -0.137 0.000 2.090 307 R HA 0.003 4.343 4.340 0.001 0.000 0.228 307 R C 2.249 178.481 176.300 -0.112 0.000 1.110 307 R CA 1.218 57.250 56.100 -0.113 0.000 0.973 307 R CB -0.220 30.022 30.300 -0.096 0.000 0.869 307 R HN 0.452 nan 8.270 nan 0.000 0.440 308 R N 0.278 120.704 120.500 -0.123 0.000 2.193 308 R HA 0.038 4.379 4.340 0.001 0.000 0.213 308 R C 0.244 176.471 176.300 -0.122 0.000 1.055 308 R CA 0.612 56.644 56.100 -0.114 0.000 0.995 308 R CB 0.492 30.723 30.300 -0.115 0.000 0.893 308 R HN -0.017 nan 8.270 nan 0.000 0.459 309 V N 2.597 122.423 119.914 -0.147 0.000 2.271 309 V HA 0.157 4.278 4.120 0.001 0.000 0.259 309 V C -1.906 174.083 176.094 -0.175 0.000 1.030 309 V CA -0.964 61.240 62.300 -0.162 0.000 0.957 309 V CB 1.282 32.993 31.823 -0.187 0.000 1.186 309 V HN 0.051 nan 8.190 nan 0.000 0.471 310 P HA -0.022 nan 4.420 nan 0.000 0.236 310 P C 1.045 178.248 177.300 -0.162 0.000 1.177 310 P CA 0.663 63.677 63.100 -0.144 0.000 0.773 310 P CB 0.566 32.199 31.700 -0.111 0.000 0.878 311 Q N -0.619 119.073 119.800 -0.179 0.000 2.435 311 Q HA 0.150 4.491 4.340 0.001 0.000 0.207 311 Q C 0.488 176.321 176.000 -0.277 0.000 0.956 311 Q CA 0.476 56.160 55.803 -0.198 0.000 0.917 311 Q CB 0.029 28.657 28.738 -0.184 0.000 0.997 311 Q HN 0.311 nan 8.270 nan 0.000 0.497 312 L N 1.144 122.181 121.223 -0.311 0.000 2.401 312 L HA 0.388 4.729 4.340 0.001 0.000 0.266 312 L C -2.315 174.358 176.870 -0.330 0.000 0.991 312 L CA -2.277 52.333 54.840 -0.383 0.000 0.818 312 L CB 2.151 43.946 42.059 -0.440 0.000 1.321 312 L HN -0.189 nan 8.230 nan 0.000 0.413 313 P HA 0.100 nan 4.420 nan 0.000 0.230 313 P C 0.957 178.130 177.300 -0.211 0.000 1.791 313 P CA -0.171 62.774 63.100 -0.260 0.000 1.020 313 P CB -0.307 31.236 31.700 -0.261 0.000 1.977 314 I N -1.830 118.594 120.570 -0.244 0.000 2.454 314 I HA -0.192 3.978 4.170 0.001 0.000 0.254 314 I C 1.603 177.545 176.117 -0.292 0.000 1.156 314 I CA 1.179 62.319 61.300 -0.266 0.000 1.433 314 I CB -0.729 37.089 38.000 -0.303 0.000 1.082 314 I HN -0.040 nan 8.210 nan 0.000 0.432 315 L N 0.879 121.948 121.223 -0.257 0.000 2.376 315 L HA -0.055 4.285 4.340 0.001 0.000 0.219 315 L C 1.310 178.049 176.870 -0.218 0.000 1.133 315 L CA 0.773 55.471 54.840 -0.237 0.000 0.816 315 L CB -0.584 41.387 42.059 -0.147 0.000 0.933 315 L HN 0.299 nan 8.230 nan 0.000 0.449 316 D N -0.660 119.648 120.400 -0.154 0.000 2.349 316 D HA 0.153 4.793 4.640 0.001 0.000 0.214 316 D C 0.650 176.914 176.300 -0.060 0.000 1.063 316 D CA 0.396 54.400 54.000 0.005 0.000 0.847 316 D CB 0.390 41.267 40.800 0.129 0.000 0.933 316 D HN 0.260 nan 8.370 nan 0.000 0.513 317 M N 0.417 119.837 119.600 -0.300 0.000 2.209 317 M HA 0.380 4.860 4.480 0.001 0.000 0.355 317 M C -0.872 175.216 176.300 -0.353 0.000 1.171 317 M CA -0.203 55.025 55.300 -0.120 0.000 1.069 317 M CB 1.268 33.768 32.600 -0.167 0.000 1.622 317 M HN -0.286 nan 8.290 nan 0.000 0.459 318 F N -0.098 120.081 119.950 0.381 0.000 2.569 318 F HA 0.549 5.076 4.527 0.001 0.000 0.312 318 F C 0.809 176.784 175.800 0.291 0.000 1.109 318 F CA -0.734 57.451 58.000 0.309 0.000 0.919 318 F CB 2.220 41.381 39.000 0.268 0.000 1.211 318 F HN 0.821 nan 8.300 nan 0.000 0.446 319 G N 2.016 111.014 108.800 0.330 0.000 2.273 319 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 319 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 319 G C -0.056 174.964 174.900 0.200 0.000 1.047 319 G CA 0.016 45.253 45.100 0.228 0.000 0.869 319 G HN 0.748 nan 8.290 nan 0.000 0.502 320 Q N 0.078 119.988 119.800 0.183 0.000 2.330 320 Q HA 0.370 4.710 4.340 0.001 0.000 0.279 320 Q C 0.659 176.735 176.000 0.127 0.000 1.024 320 Q CA 0.200 56.104 55.803 0.169 0.000 0.900 320 Q CB 0.264 29.122 28.738 0.200 0.000 1.221 320 Q HN 0.874 nan 8.270 nan 0.000 0.396 321 H N 2.250 121.386 119.070 0.111 0.000 2.622 321 H HA 0.729 5.286 4.556 0.001 0.000 0.363 321 H C -1.101 174.263 175.328 0.059 0.000 1.151 321 H CA -1.074 55.003 56.048 0.049 0.000 1.184 321 H CB 1.446 31.190 29.762 -0.029 0.000 1.643 321 H HN 0.621 nan 8.280 nan 0.000 0.531 322 M N 1.874 121.524 119.600 0.083 0.000 2.413 322 M HA 0.438 4.918 4.480 0.001 0.000 0.287 322 M C -1.775 174.436 176.300 -0.148 0.000 1.186 322 M CA -0.250 54.971 55.300 -0.131 0.000 0.927 322 M CB 2.561 34.884 32.600 -0.461 0.000 1.715 322 M HN 0.868 nan 8.290 nan 0.000 0.478 323 T N 2.873 117.454 114.554 0.045 0.000 2.841 323 T HA 0.517 4.867 4.350 0.001 0.000 0.285 323 T C -1.141 173.703 174.700 0.241 0.000 0.991 323 T CA -0.468 61.724 62.100 0.153 0.000 0.966 323 T CB 1.613 70.643 68.868 0.271 0.000 0.962 323 T HN 0.429 nan 8.240 nan 0.000 0.438 324 V N 4.760 124.865 119.914 0.317 0.000 2.368 324 V HA 0.305 4.426 4.120 0.001 0.000 0.266 324 V C 0.197 176.636 176.094 0.575 0.000 1.045 324 V CA -0.835 61.739 62.300 0.457 0.000 0.899 324 V CB -0.148 31.926 31.823 0.418 0.000 1.006 324 V HN 0.844 nan 8.190 nan 0.000 0.470 325 F N 9.771 130.043 119.950 0.537 0.000 2.629 325 F HA 0.161 4.688 4.527 0.001 0.000 0.377 325 F C -1.061 174.997 175.800 0.429 0.000 1.101 325 F CA -0.983 57.203 58.000 0.309 0.000 1.301 325 F CB 1.077 40.054 39.000 -0.039 0.000 1.062 325 F HN 0.392 nan 8.300 nan 0.000 0.583 326 P HA 0.026 nan 4.420 nan 0.000 0.232 326 P C 0.421 177.645 177.300 -0.127 0.000 1.170 326 P CA 1.110 63.642 63.100 -0.946 0.000 0.824 326 P CB 0.300 31.174 31.700 -1.377 0.000 0.896 327 T N -5.128 109.474 114.554 0.079 0.000 3.209 327 T HA 0.188 4.539 4.350 0.001 0.000 0.295 327 T C 0.104 174.935 174.700 0.218 0.000 0.977 327 T CA -0.327 61.953 62.100 0.300 0.000 0.922 327 T CB -1.386 67.609 68.868 0.211 0.000 1.152 327 T HN 0.010 nan 8.240 nan 0.000 0.527 328 C N 3.011 122.459 119.300 0.248 0.000 2.225 328 C HA 0.780 5.240 4.460 0.001 0.000 0.328 328 C C -0.079 175.052 174.990 0.236 0.000 1.187 328 C CA -0.101 59.049 59.018 0.220 0.000 1.665 328 C CB -1.343 26.652 27.740 0.426 0.000 2.253 328 C HN 0.578 nan 8.230 nan 0.000 0.497 329 S N 5.209 120.940 115.700 0.051 0.000 2.526 329 S HA 0.925 5.395 4.470 0.001 0.000 0.293 329 S C -0.851 173.796 174.600 0.079 0.000 1.092 329 S CA -0.391 57.814 58.200 0.009 0.000 0.980 329 S CB 1.259 64.423 63.200 -0.060 0.000 1.048 329 S HN 0.809 nan 8.310 nan 0.000 0.483 330 F N -0.363 119.719 119.950 0.220 0.000 2.686 330 F HA 0.717 5.244 4.527 0.001 0.000 0.311 330 F C -1.906 174.058 175.800 0.274 0.000 1.128 330 F CA -1.441 56.665 58.000 0.176 0.000 0.946 330 F CB 1.025 40.074 39.000 0.082 0.000 1.336 330 F HN 0.297 nan 8.300 nan 0.000 0.457 331 L N 2.116 123.553 121.223 0.358 0.000 2.433 331 L HA 0.449 4.789 4.340 0.001 0.000 0.256 331 L C -2.753 174.210 176.870 0.154 0.000 1.063 331 L CA -1.840 53.101 54.840 0.168 0.000 0.922 331 L CB 1.406 43.404 42.059 -0.102 0.000 1.238 331 L HN 0.273 nan 8.230 nan 0.000 0.466 332 P HA 0.093 nan 4.420 nan 0.000 0.261 332 P C 0.950 178.146 177.300 -0.174 0.000 1.183 332 P CA 0.901 64.132 63.100 0.218 0.000 0.761 332 P CB 1.097 33.039 31.700 0.402 0.000 0.785 333 G N 2.865 111.267 108.800 -0.663 0.000 2.475 333 G HA2 -0.273 3.687 3.960 0.001 0.000 0.209 333 G HA3 -0.273 3.687 3.960 0.001 0.000 0.209 333 G C 0.909 175.558 174.900 -0.418 0.000 1.127 333 G CA 0.213 44.518 45.100 -1.325 0.000 0.681 333 G HN 0.463 nan 8.290 nan 0.000 0.517 334 I N 0.423 120.884 120.570 -0.182 0.000 2.585 334 I HA 0.164 4.334 4.170 0.001 0.000 0.254 334 I C 1.390 177.619 176.117 0.187 0.000 1.129 334 I CA 1.001 62.288 61.300 -0.021 0.000 1.455 334 I CB -0.134 37.792 38.000 -0.124 0.000 1.111 334 I HN 0.265 nan 8.210 nan 0.000 0.433 335 N N 0.508 119.275 118.700 0.113 0.000 2.829 335 N HA -0.158 4.582 4.740 0.001 0.000 0.250 335 N C 0.304 175.849 175.510 0.059 0.000 1.090 335 N CA 1.163 54.272 53.050 0.098 0.000 0.781 335 N CB -1.829 36.677 38.487 0.032 0.000 1.124 335 N HN 0.354 nan 8.380 nan 0.000 0.559 336 T N 0.089 114.677 114.554 0.057 0.000 2.907 336 T HA 0.592 4.943 4.350 0.001 0.000 0.298 336 T C 0.158 174.859 174.700 0.002 0.000 1.017 336 T CA -0.261 61.862 62.100 0.039 0.000 1.118 336 T CB 0.502 69.427 68.868 0.095 0.000 0.948 336 T HN 0.284 nan 8.240 nan 0.000 0.531 337 I N 5.063 125.527 120.570 -0.177 0.000 2.722 337 I HA 0.672 4.842 4.170 0.001 0.000 0.295 337 I C -1.150 174.674 176.117 -0.489 0.000 1.161 337 I CA -0.844 60.290 61.300 -0.276 0.000 1.032 337 I CB 1.444 39.213 38.000 -0.385 0.000 1.244 337 I HN 0.785 nan 8.210 nan 0.000 0.421 338 R N 3.471 123.714 120.500 -0.429 0.000 2.710 338 R HA 0.563 4.903 4.340 0.001 0.000 0.270 338 R C -2.013 173.910 176.300 -0.629 0.000 1.021 338 R CA -0.670 55.109 56.100 -0.535 0.000 0.889 338 R CB 1.446 31.319 30.300 -0.712 0.000 1.243 338 R HN 0.505 nan 8.270 nan 0.000 0.464 339 T N 1.396 115.614 114.554 -0.561 0.000 2.797 339 T HA 0.436 4.787 4.350 0.001 0.000 0.279 339 T C -0.835 173.380 174.700 -0.809 0.000 0.991 339 T CA -0.342 61.372 62.100 -0.642 0.000 0.979 339 T CB 0.663 69.202 68.868 -0.548 0.000 0.943 339 T HN 0.474 nan 8.240 nan 0.000 0.444 340 W N 3.669 124.778 121.300 -0.319 0.000 2.367 340 W HA 0.296 4.956 4.660 0.001 0.000 0.329 340 W C 0.412 176.747 176.519 -0.307 0.000 1.066 340 W CA -0.908 56.287 57.345 -0.249 0.000 1.435 340 W CB 0.020 29.439 29.460 -0.068 0.000 1.296 340 W HN 0.547 nan 8.180 nan 0.000 0.401 341 H N 4.650 123.678 119.070 -0.069 0.000 2.800 341 H HA 0.150 4.707 4.556 0.001 0.000 0.291 341 H C -1.925 173.287 175.328 -0.194 0.000 1.076 341 H CA -2.245 53.651 56.048 -0.254 0.000 1.452 341 H CB 0.430 29.885 29.762 -0.511 0.000 1.461 341 H HN 0.098 nan 8.280 nan 0.000 0.488 342 P HA 0.111 nan 4.420 nan 0.000 0.271 342 P C 0.152 177.416 177.300 -0.061 0.000 1.216 342 P CA -0.420 62.621 63.100 -0.098 0.000 0.776 342 P CB 1.155 32.627 31.700 -0.379 0.000 0.881 343 R N 2.085 122.572 120.500 -0.020 0.000 2.701 343 R HA 0.479 4.820 4.340 0.001 0.000 0.281 343 R C 0.586 176.780 176.300 -0.176 0.000 1.367 343 R CA -0.220 55.837 56.100 -0.071 0.000 1.510 343 R CB 0.306 30.572 30.300 -0.056 0.000 1.306 343 R HN 0.933 nan 8.270 nan 0.000 0.682 344 G N 2.003 110.524 108.800 -0.465 0.000 2.710 344 G HA2 -0.198 3.763 3.960 0.001 0.000 0.668 344 G HA3 -0.198 3.763 3.960 0.001 0.000 0.668 344 G C -2.062 172.271 174.900 -0.945 0.000 1.320 344 G CA -0.705 43.793 45.100 -1.003 0.000 0.860 344 G HN 0.081 nan 8.290 nan 0.000 0.538 345 P HA 0.018 nan 4.420 nan 0.000 0.229 345 P C 0.791 178.070 177.300 -0.035 0.000 1.160 345 P CA 1.065 64.055 63.100 -0.183 0.000 0.777 345 P CB 0.089 31.764 31.700 -0.043 0.000 0.814 346 N N -0.299 118.361 118.700 -0.066 0.000 2.204 346 N HA 0.105 4.845 4.740 0.001 0.000 0.219 346 N C 0.106 175.634 175.510 0.029 0.000 1.151 346 N CA 0.188 53.245 53.050 0.012 0.000 0.867 346 N CB 1.367 39.859 38.487 0.009 0.000 1.043 346 N HN 0.346 nan 8.380 nan 0.000 0.516 347 E N 0.597 120.806 120.200 0.016 0.000 2.372 347 E HA 0.394 4.745 4.350 0.001 0.000 0.279 347 E C -1.658 174.984 176.600 0.070 0.000 0.946 347 E CA -0.716 55.712 56.400 0.047 0.000 0.769 347 E CB 2.357 32.068 29.700 0.019 0.000 1.230 347 E HN -0.101 nan 8.360 nan 0.000 0.442 348 V N -0.510 119.467 119.914 0.104 0.000 3.049 348 V HA 0.639 4.760 4.120 0.001 0.000 0.309 348 V C -0.902 175.256 176.094 0.106 0.000 1.148 348 V CA -0.885 61.488 62.300 0.122 0.000 0.990 348 V CB 1.918 33.849 31.823 0.181 0.000 1.039 348 V HN 0.704 nan 8.190 nan 0.000 0.430 349 E N 1.480 121.735 120.200 0.092 0.000 2.145 349 E HA 0.602 4.953 4.350 0.001 0.000 0.270 349 E C -1.302 175.347 176.600 0.081 0.000 0.906 349 E CA -0.733 55.733 56.400 0.110 0.000 0.761 349 E CB 2.380 32.189 29.700 0.181 0.000 1.116 349 E HN 0.675 nan 8.360 nan 0.000 0.408 350 V N 3.624 123.450 119.914 -0.147 0.000 2.406 350 V HA 0.176 4.296 4.120 0.001 0.000 0.272 350 V C -0.805 175.221 176.094 -0.113 0.000 1.043 350 V CA -0.620 61.442 62.300 -0.397 0.000 0.915 350 V CB 0.152 31.294 31.823 -1.135 0.000 0.988 350 V HN 0.624 nan 8.190 nan 0.000 0.466 351 W N 3.939 125.038 121.300 -0.335 0.000 2.299 351 W HA 0.750 5.410 4.660 0.001 0.000 0.319 351 W C 0.180 176.662 176.519 -0.062 0.000 1.008 351 W CA -0.830 56.466 57.345 -0.083 0.000 1.384 351 W CB 1.339 30.845 29.460 0.076 0.000 1.220 351 W HN 0.648 nan 8.180 nan 0.000 0.402 352 A N 4.734 127.677 122.820 0.205 0.000 2.350 352 A HA 0.965 5.286 4.320 0.001 0.000 0.324 352 A C -1.206 176.572 177.584 0.324 0.000 1.118 352 A CA -0.477 51.659 52.037 0.166 0.000 0.783 352 A CB 0.968 20.122 19.000 0.257 0.000 1.236 352 A HN 0.516 nan 8.150 nan 0.000 0.457 353 F N -0.268 119.763 119.950 0.136 0.000 2.685 353 F HA 0.790 5.318 4.527 0.001 0.000 0.315 353 F C -1.075 174.788 175.800 0.105 0.000 1.126 353 F CA -1.351 56.729 58.000 0.134 0.000 0.950 353 F CB 1.232 40.338 39.000 0.177 0.000 1.360 353 F HN 0.310 nan 8.300 nan 0.000 0.469 354 V N 2.626 122.694 119.914 0.257 0.000 2.459 354 V HA 0.496 4.616 4.120 0.001 0.000 0.295 354 V C -0.318 175.823 176.094 0.078 0.000 1.029 354 V CA -0.710 61.658 62.300 0.113 0.000 0.874 354 V CB 1.506 33.406 31.823 0.129 0.000 0.985 354 V HN 0.666 nan 8.190 nan 0.000 0.438 355 L N 5.448 126.648 121.223 -0.038 0.000 2.317 355 L HA 0.806 5.146 4.340 0.001 0.000 0.281 355 L C -0.387 176.329 176.870 -0.257 0.000 1.024 355 L CA -0.773 53.989 54.840 -0.130 0.000 0.810 355 L CB 1.939 43.920 42.059 -0.129 0.000 1.240 355 L HN 0.620 nan 8.230 nan 0.000 0.427 356 V N -1.880 117.868 119.914 -0.276 0.000 2.962 356 V HA 0.502 4.622 4.120 0.001 0.000 0.313 356 V C -0.695 175.266 176.094 -0.222 0.000 1.099 356 V CA -1.093 60.977 62.300 -0.383 0.000 0.971 356 V CB 2.062 33.686 31.823 -0.332 0.000 1.028 356 V HN 0.526 nan 8.190 nan 0.000 0.430 357 D N 2.257 122.556 120.400 -0.169 0.000 2.450 357 D HA 0.295 4.935 4.640 0.001 0.000 0.247 357 D C 1.232 177.506 176.300 -0.042 0.000 1.162 357 D CA 0.834 54.809 54.000 -0.041 0.000 0.879 357 D CB 1.865 42.717 40.800 0.088 0.000 1.163 357 D HN 0.925 nan 8.370 nan 0.000 0.472 358 A N 3.343 126.144 122.820 -0.033 0.000 2.019 358 A HA -0.206 4.115 4.320 0.001 0.000 0.219 358 A C 1.381 178.959 177.584 -0.010 0.000 1.164 358 A CA 1.441 53.461 52.037 -0.029 0.000 0.644 358 A CB -0.079 18.909 19.000 -0.021 0.000 0.805 358 A HN 0.597 nan 8.150 nan 0.000 0.449 359 D N -0.556 119.851 120.400 0.012 0.000 2.340 359 D HA 0.387 5.027 4.640 0.001 0.000 0.217 359 D C 0.600 176.935 176.300 0.058 0.000 1.081 359 D CA 0.387 54.404 54.000 0.028 0.000 0.842 359 D CB -0.617 40.200 40.800 0.027 0.000 0.934 359 D HN 0.347 nan 8.370 nan 0.000 0.511 360 A N 1.403 124.259 122.820 0.059 0.000 2.498 360 A HA 0.406 4.726 4.320 0.001 0.000 0.239 360 A C -2.199 175.395 177.584 0.017 0.000 1.068 360 A CA -0.855 51.219 52.037 0.061 0.000 0.766 360 A CB -0.240 18.723 19.000 -0.061 0.000 1.003 360 A HN 0.049 nan 8.150 nan 0.000 0.497 361 P HA 0.047 nan 4.420 nan 0.000 0.268 361 P C 0.615 177.912 177.300 -0.005 0.000 1.208 361 P CA -0.157 62.955 63.100 0.020 0.000 0.777 361 P CB 0.498 32.222 31.700 0.041 0.000 0.875 362 E N 1.841 122.044 120.200 0.005 0.000 2.153 362 E HA -0.190 4.160 4.350 0.001 0.000 0.194 362 E C 1.297 177.902 176.600 0.007 0.000 0.988 362 E CA 1.447 57.850 56.400 0.004 0.000 0.811 362 E CB -0.521 29.183 29.700 0.008 0.000 0.746 362 E HN 0.626 nan 8.360 nan 0.000 0.466 363 D N 0.422 120.826 120.400 0.007 0.000 2.224 363 D HA -0.139 4.502 4.640 0.001 0.000 0.205 363 D C 1.801 178.100 176.300 -0.001 0.000 0.965 363 D CA 0.461 54.465 54.000 0.007 0.000 0.852 363 D CB -0.213 40.593 40.800 0.011 0.000 0.947 363 D HN 0.117 nan 8.370 nan 0.000 0.494 364 I N 1.008 121.564 120.570 -0.023 0.000 2.233 364 I HA -0.127 4.043 4.170 0.001 0.000 0.243 364 I C 2.314 178.488 176.117 0.095 0.000 1.093 364 I CA 0.783 62.054 61.300 -0.050 0.000 1.380 364 I CB -0.712 37.124 38.000 -0.274 0.000 1.067 364 I HN 0.036 nan 8.210 nan 0.000 0.413 365 K N 0.535 120.968 120.400 0.054 0.000 2.063 365 K HA -0.249 4.071 4.320 0.001 0.000 0.208 365 K C 2.022 178.688 176.600 0.109 0.000 1.048 365 K CA 1.644 57.980 56.287 0.081 0.000 0.928 365 K CB -0.115 32.389 32.500 0.008 0.000 0.713 365 K HN 0.146 nan 8.250 nan 0.000 0.442 366 E N 1.378 121.615 120.200 0.063 0.000 2.106 366 E HA -0.216 4.135 4.350 0.001 0.000 0.192 366 E C 1.830 178.463 176.600 0.054 0.000 0.984 366 E CA 1.445 57.876 56.400 0.051 0.000 0.806 366 E CB 0.021 29.738 29.700 0.028 0.000 0.750 366 E HN 0.183 nan 8.360 nan 0.000 0.458 367 E N -0.571 119.651 120.200 0.036 0.000 2.077 367 E HA -0.132 4.218 4.350 0.001 0.000 0.193 367 E C 1.675 178.260 176.600 -0.026 0.000 0.989 367 E CA 1.292 57.679 56.400 -0.020 0.000 0.800 367 E CB -0.497 29.153 29.700 -0.082 0.000 0.746 367 E HN 0.369 nan 8.360 nan 0.000 0.452 368 F N 0.519 120.456 119.950 -0.021 0.000 2.126 368 F HA -0.169 4.358 4.527 0.001 0.000 0.299 368 F C 2.633 178.441 175.800 0.015 0.000 1.096 368 F CA 1.731 59.727 58.000 -0.007 0.000 1.255 368 F CB -0.169 38.820 39.000 -0.019 0.000 0.997 368 F HN 0.014 nan 8.300 nan 0.000 0.479 369 R N 0.550 121.171 120.500 0.202 0.000 2.070 369 R HA -0.161 4.179 4.340 0.001 0.000 0.233 369 R C 2.155 178.512 176.300 0.096 0.000 1.137 369 R CA 1.595 57.773 56.100 0.131 0.000 0.945 369 R CB -0.521 29.834 30.300 0.091 0.000 0.845 369 R HN 0.306 nan 8.270 nan 0.000 0.430 370 L N 0.516 121.779 121.223 0.066 0.000 2.109 370 L HA -0.131 4.209 4.340 0.001 0.000 0.207 370 L C 2.656 179.551 176.870 0.043 0.000 1.086 370 L CA 0.847 55.713 54.840 0.044 0.000 0.760 370 L CB -0.327 41.747 42.059 0.025 0.000 0.910 370 L HN 0.266 nan 8.230 nan 0.000 0.437 371 Q N -0.259 119.561 119.800 0.034 0.000 2.172 371 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 371 Q C 1.880 177.929 176.000 0.083 0.000 0.964 371 Q CA 0.975 56.796 55.803 0.029 0.000 0.855 371 Q CB -0.306 28.410 28.738 -0.036 0.000 0.918 371 Q HN 0.563 nan 8.270 nan 0.000 0.444 372 N N 0.670 119.441 118.700 0.118 0.000 2.106 372 N HA -0.072 4.669 4.740 0.001 0.000 0.188 372 N C 2.013 177.612 175.510 0.148 0.000 1.029 372 N CA 0.865 54.019 53.050 0.174 0.000 0.848 372 N CB -0.065 38.536 38.487 0.190 0.000 1.007 372 N HN 0.236 nan 8.380 nan 0.000 0.423 373 I N 1.072 121.703 120.570 0.101 0.000 2.264 373 I HA -0.236 3.934 4.170 0.001 0.000 0.248 373 I C 2.644 178.784 176.117 0.038 0.000 1.111 373 I CA 0.881 62.217 61.300 0.061 0.000 1.382 373 I CB -0.188 37.838 38.000 0.044 0.000 1.060 373 I HN 0.094 nan 8.210 nan 0.000 0.418 374 R N 0.364 120.892 120.500 0.047 0.000 2.120 374 R HA -0.159 4.181 4.340 0.001 0.000 0.234 374 R C 2.144 178.470 176.300 0.043 0.000 1.123 374 R CA 2.104 58.224 56.100 0.034 0.000 0.975 374 R CB -0.030 30.295 30.300 0.041 0.000 0.866 374 R HN 0.559 nan 8.270 nan 0.000 0.446 375 T N -3.432 111.167 114.554 0.076 0.000 3.238 375 T HA 0.159 4.509 4.350 0.001 0.000 0.242 375 T C 0.519 175.131 174.700 -0.148 0.000 0.980 375 T CA -0.297 61.836 62.100 0.054 0.000 1.235 375 T CB -0.051 68.873 68.868 0.093 0.000 1.069 375 T HN -0.008 nan 8.240 nan 0.000 0.407 376 F N 3.279 123.302 119.950 0.121 0.000 2.318 376 F HA 0.626 5.154 4.527 0.001 0.000 0.356 376 F C 0.333 176.222 175.800 0.148 0.000 1.109 376 F CA -0.887 57.216 58.000 0.172 0.000 1.234 376 F CB 0.367 39.484 39.000 0.196 0.000 1.545 376 F HN 0.311 nan 8.300 nan 0.000 0.534 377 N N 0.601 119.366 118.700 0.109 0.000 2.859 377 N HA 0.295 5.035 4.740 0.001 0.000 0.250 377 N C 0.504 175.729 175.510 -0.474 0.000 1.341 377 N CA 0.075 53.059 53.050 -0.111 0.000 0.881 377 N CB 1.814 40.270 38.487 -0.052 0.000 1.516 377 N HN 0.326 nan 8.380 nan 0.000 0.503 378 A N 1.380 123.602 122.820 -0.996 0.000 1.958 378 A HA -0.072 4.248 4.320 0.001 0.000 0.221 378 A C 1.469 178.727 177.584 -0.543 0.000 1.178 378 A CA 2.446 53.739 52.037 -1.240 0.000 0.642 378 A CB -0.816 17.530 19.000 -1.091 0.000 0.816 378 A HN 0.688 nan 8.150 nan 0.000 0.453 379 G N -1.173 107.428 108.800 -0.332 0.000 3.393 379 G HA2 0.435 4.396 3.960 0.001 0.000 0.255 379 G HA3 0.435 4.396 3.960 0.001 0.000 0.255 379 G C 0.635 175.448 174.900 -0.144 0.000 1.097 379 G CA 0.482 45.466 45.100 -0.194 0.000 0.780 379 G HN 0.744 nan 8.290 nan 0.000 0.540 380 G N 0.018 108.729 108.800 -0.149 0.000 2.594 380 G HA2 0.329 4.290 3.960 0.001 0.000 0.243 380 G HA3 0.329 4.290 3.960 0.001 0.000 0.243 380 G C 1.334 176.166 174.900 -0.113 0.000 1.229 380 G CA 0.298 45.339 45.100 -0.098 0.000 0.843 380 G HN 0.564 nan 8.290 nan 0.000 0.578 381 V N -0.761 119.091 119.914 -0.104 0.000 2.809 381 V HA 0.030 4.150 4.120 0.001 0.000 0.256 381 V C 1.910 177.810 176.094 -0.324 0.000 1.080 381 V CA 1.324 63.508 62.300 -0.193 0.000 1.102 381 V CB -0.897 30.797 31.823 -0.213 0.000 0.705 381 V HN 0.524 nan 8.190 nan 0.000 0.475 382 F N 0.812 120.552 119.950 -0.349 0.000 2.315 382 F HA 0.235 4.763 4.527 0.001 0.000 0.284 382 F C 2.479 178.119 175.800 -0.267 0.000 1.049 382 F CA 1.345 59.057 58.000 -0.479 0.000 1.323 382 F CB -0.406 37.901 39.000 -1.155 0.000 1.113 382 F HN 0.111 nan 8.300 nan 0.000 0.544 383 E N 0.845 120.966 120.200 -0.132 0.000 2.118 383 E HA -0.275 4.076 4.350 0.001 0.000 0.195 383 E C 2.170 178.792 176.600 0.036 0.000 0.992 383 E CA 1.789 58.228 56.400 0.065 0.000 0.804 383 E CB -0.278 29.500 29.700 0.129 0.000 0.741 383 E HN 0.573 nan 8.360 nan 0.000 0.458 384 Q N -0.180 119.593 119.800 -0.045 0.000 2.170 384 Q HA -0.190 4.150 4.340 0.001 0.000 0.203 384 Q C 1.054 177.004 176.000 -0.084 0.000 0.976 384 Q CA 1.628 57.391 55.803 -0.068 0.000 0.858 384 Q CB -0.102 28.579 28.738 -0.095 0.000 0.907 384 Q HN 0.199 nan 8.270 nan 0.000 0.433 385 D N 1.082 121.435 120.400 -0.077 0.000 2.234 385 D HA -0.080 4.560 4.640 0.001 0.000 0.205 385 D C 1.303 177.467 176.300 -0.227 0.000 0.962 385 D CA 0.712 54.633 54.000 -0.132 0.000 0.855 385 D CB -0.087 40.636 40.800 -0.128 0.000 0.951 385 D HN 0.289 nan 8.370 nan 0.000 0.500 386 D N 0.364 120.640 120.400 -0.207 0.000 2.084 386 D HA -0.091 4.550 4.640 0.001 0.000 0.196 386 D C 2.172 177.826 176.300 -1.076 0.000 0.985 386 D CA 1.325 54.979 54.000 -0.577 0.000 0.826 386 D CB -0.432 40.130 40.800 -0.397 0.000 0.978 386 D HN 0.241 nan 8.370 nan 0.000 0.456 387 G N 0.751 109.171 108.800 -0.635 0.000 2.440 387 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 387 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 387 G C 1.605 176.392 174.900 -0.187 0.000 1.154 387 G CA 1.042 45.956 45.100 -0.311 0.000 0.767 387 G HN 0.232 nan 8.290 nan 0.000 0.552 388 E N 1.125 121.217 120.200 -0.181 0.000 2.118 388 E HA -0.136 4.215 4.350 0.001 0.000 0.195 388 E C 2.350 178.857 176.600 -0.154 0.000 0.992 388 E CA 1.364 57.689 56.400 -0.126 0.000 0.804 388 E CB -0.248 29.381 29.700 -0.119 0.000 0.741 388 E HN 0.360 nan 8.360 nan 0.000 0.458 389 N N -0.305 118.242 118.700 -0.255 0.000 2.084 389 N HA -0.148 4.592 4.740 0.001 0.000 0.190 389 N C 1.497 176.919 175.510 -0.146 0.000 1.030 389 N CA 1.382 54.296 53.050 -0.227 0.000 0.849 389 N CB -0.473 37.844 38.487 -0.284 0.000 1.012 389 N HN 0.347 nan 8.380 nan 0.000 0.423 390 W N 1.742 122.912 121.300 -0.217 0.000 2.358 390 W HA -0.027 4.633 4.660 0.001 0.000 0.303 390 W C 2.351 178.700 176.519 -0.284 0.000 1.208 390 W CA 0.706 57.849 57.345 -0.338 0.000 1.274 390 W CB -1.458 27.891 29.460 -0.184 0.000 1.138 390 W HN -0.044 nan 8.180 nan 0.000 0.515 391 V N -1.127 118.831 119.914 0.073 0.000 2.427 391 V HA -0.191 3.930 4.120 0.001 0.000 0.248 391 V C 1.968 178.044 176.094 -0.030 0.000 1.051 391 V CA 2.004 64.326 62.300 0.036 0.000 1.048 391 V CB -0.768 31.089 31.823 0.057 0.000 0.666 391 V HN -0.006 nan 8.190 nan 0.000 0.456 392 E N 0.607 120.767 120.200 -0.066 0.000 2.107 392 E HA -0.027 4.324 4.350 0.001 0.000 0.191 392 E C 2.214 178.744 176.600 -0.117 0.000 0.982 392 E CA 1.656 58.008 56.400 -0.080 0.000 0.809 392 E CB -0.208 29.441 29.700 -0.084 0.000 0.756 392 E HN 0.723 nan 8.360 nan 0.000 0.459 393 I N 0.890 121.337 120.570 -0.205 0.000 2.179 393 I HA -0.305 3.865 4.170 0.001 0.000 0.242 393 I C 2.653 178.650 176.117 -0.199 0.000 1.088 393 I CA 1.151 62.273 61.300 -0.297 0.000 1.357 393 I CB -0.228 37.363 38.000 -0.681 0.000 1.051 393 I HN 0.051 nan 8.210 nan 0.000 0.409 394 Q N 1.027 120.728 119.800 -0.165 0.000 2.124 394 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 394 Q C 2.239 178.240 176.000 0.001 0.000 0.977 394 Q CA 1.628 57.417 55.803 -0.023 0.000 0.850 394 Q CB -0.073 28.680 28.738 0.025 0.000 0.901 394 Q HN 0.309 nan 8.270 nan 0.000 0.429 395 R N -1.261 119.229 120.500 -0.017 0.000 2.092 395 R HA -0.054 4.287 4.340 0.001 0.000 0.231 395 R C 2.163 178.462 176.300 -0.002 0.000 1.119 395 R CA 1.328 57.426 56.100 -0.003 0.000 0.970 395 R CB -0.197 30.098 30.300 -0.008 0.000 0.864 395 R HN 0.132 nan 8.270 nan 0.000 0.440 396 V N 0.698 120.601 119.914 -0.018 0.000 2.427 396 V HA -0.201 3.920 4.120 0.001 0.000 0.248 396 V C 2.082 178.181 176.094 0.010 0.000 1.051 396 V CA 1.342 63.636 62.300 -0.010 0.000 1.048 396 V CB -0.288 31.518 31.823 -0.029 0.000 0.666 396 V HN 0.260 nan 8.190 nan 0.000 0.456 397 M N -0.282 119.328 119.600 0.018 0.000 2.539 397 M HA -0.077 4.403 4.480 0.001 0.000 0.261 397 M C 1.994 178.326 176.300 0.053 0.000 1.069 397 M CA 1.442 56.771 55.300 0.048 0.000 1.081 397 M CB -0.528 32.124 32.600 0.087 0.000 1.412 397 M HN 0.180 nan 8.290 nan 0.000 0.482 398 R N -0.436 120.091 120.500 0.045 0.000 2.189 398 R HA 0.066 4.407 4.340 0.001 0.000 0.223 398 R C 1.094 177.431 176.300 0.062 0.000 1.092 398 R CA 0.641 56.772 56.100 0.052 0.000 0.989 398 R CB -0.643 29.682 30.300 0.042 0.000 0.876 398 R HN 0.433 nan 8.270 nan 0.000 0.457 399 G N -0.678 108.156 108.800 0.055 0.000 2.483 399 G HA2 -0.076 3.885 3.960 0.001 0.000 0.248 399 G HA3 -0.076 3.885 3.960 0.001 0.000 0.248 399 G C 0.015 174.971 174.900 0.093 0.000 1.248 399 G CA -0.245 44.898 45.100 0.073 0.000 0.838 399 G HN 0.215 nan 8.290 nan 0.000 0.566 400 H N 0.759 119.846 119.070 0.028 0.000 2.357 400 H HA -0.003 4.553 4.556 0.001 0.000 0.301 400 H C 2.236 177.582 175.328 0.031 0.000 1.082 400 H CA 1.695 57.761 56.048 0.031 0.000 1.342 400 H CB 0.415 30.192 29.762 0.025 0.000 1.389 400 H HN 0.350 nan 8.280 nan 0.000 0.511 401 K N -0.081 120.352 120.400 0.055 0.000 2.116 401 K HA 0.118 4.439 4.320 0.001 0.000 0.203 401 K C 2.212 178.802 176.600 -0.016 0.000 1.052 401 K CA 0.851 57.139 56.287 0.003 0.000 0.952 401 K CB -0.202 32.328 32.500 0.049 0.000 0.729 401 K HN 0.360 nan 8.250 nan 0.000 0.446 402 A N 2.346 125.169 122.820 0.005 0.000 2.066 402 A HA -0.158 4.162 4.320 0.001 0.000 0.218 402 A C 1.973 179.563 177.584 0.011 0.000 1.157 402 A CA 1.417 53.460 52.037 0.009 0.000 0.670 402 A CB -0.307 18.703 19.000 0.017 0.000 0.804 402 A HN 0.427 nan 8.150 nan 0.000 0.453 403 K N -1.278 119.119 120.400 -0.005 0.000 2.366 403 K HA 0.142 4.462 4.320 0.001 0.000 0.198 403 K C 0.819 177.416 176.600 -0.005 0.000 1.044 403 K CA 1.437 57.729 56.287 0.010 0.000 0.973 403 K CB 0.014 32.519 32.500 0.008 0.000 0.767 403 K HN 0.169 nan 8.250 nan 0.000 0.475 404 S N 0.921 116.596 115.700 -0.041 0.000 2.593 404 S HA 0.096 4.566 4.470 0.001 0.000 0.236 404 S C -0.401 174.189 174.600 -0.017 0.000 0.991 404 S CA -0.509 57.670 58.200 -0.034 0.000 0.963 404 S CB 0.707 63.861 63.200 -0.078 0.000 0.865 404 S HN 0.286 nan 8.310 nan 0.000 0.488 405 T N 2.658 117.208 114.554 -0.006 0.000 2.928 405 T HA 0.081 4.431 4.350 0.001 0.000 0.305 405 T C 0.321 175.020 174.700 -0.002 0.000 1.035 405 T CA 0.289 62.388 62.100 -0.000 0.000 1.145 405 T CB 0.864 69.736 68.868 0.008 0.000 0.963 405 T HN 0.140 nan 8.240 nan 0.000 0.545 406 S N 3.461 119.157 115.700 -0.007 0.000 2.422 406 S HA 0.361 4.831 4.470 0.001 0.000 0.283 406 S C -0.087 174.506 174.600 -0.012 0.000 1.163 406 S CA -0.828 57.363 58.200 -0.014 0.000 1.054 406 S CB -0.544 62.649 63.200 -0.012 0.000 0.967 406 S HN 0.460 nan 8.310 nan 0.000 0.499 407 L N 4.153 125.364 121.223 -0.020 0.000 2.343 407 L HA 0.483 4.823 4.340 0.001 0.000 0.275 407 L C 0.321 177.178 176.870 -0.022 0.000 1.056 407 L CA -0.899 53.935 54.840 -0.011 0.000 0.804 407 L CB 1.250 43.313 42.059 0.007 0.000 1.203 407 L HN 0.615 nan 8.230 nan 0.000 0.440 408 C N 2.768 122.065 119.300 -0.005 0.000 2.349 408 C HA 0.584 5.044 4.460 0.001 0.000 0.348 408 C C 1.044 176.034 174.990 -0.001 0.000 1.223 408 C CA -0.519 58.497 59.018 -0.002 0.000 1.746 408 C CB -0.665 27.082 27.740 0.011 0.000 2.360 408 C HN 0.865 nan 8.230 nan 0.000 0.533 409 A N 5.476 128.287 122.820 -0.015 0.000 2.701 409 A HA 0.288 4.608 4.320 0.001 0.000 0.297 409 A C 1.414 178.995 177.584 -0.005 0.000 1.197 409 A CA -0.189 51.845 52.037 -0.006 0.000 0.963 409 A CB -0.235 18.749 19.000 -0.027 0.000 1.175 409 A HN 0.921 nan 8.150 nan 0.000 0.531 410 K N -0.411 119.985 120.400 -0.008 0.000 2.418 410 K HA 0.145 4.465 4.320 0.001 0.000 0.195 410 K C 0.733 177.323 176.600 -0.017 0.000 1.035 410 K CA 0.059 56.339 56.287 -0.012 0.000 1.003 410 K CB -0.026 32.467 32.500 -0.011 0.000 0.793 410 K HN 0.631 nan 8.250 nan 0.000 0.494 411 M N 0.946 120.531 119.600 -0.024 0.000 2.501 411 M HA -0.100 4.380 4.480 0.001 0.000 0.363 411 M C 0.538 176.821 176.300 -0.029 0.000 1.708 411 M CA 1.228 56.500 55.300 -0.048 0.000 1.078 411 M CB -0.082 32.460 32.600 -0.097 0.000 2.107 411 M HN 0.534 nan 8.290 nan 0.000 0.466 412 G N 3.908 112.696 108.800 -0.019 0.000 2.195 412 G HA2 -0.266 3.695 3.960 0.001 0.000 0.246 412 G HA3 -0.266 3.695 3.960 0.001 0.000 0.246 412 G C -0.292 174.602 174.900 -0.010 0.000 0.984 412 G CA 0.053 45.151 45.100 -0.003 0.000 0.633 412 G HN 0.651 nan 8.290 nan 0.000 0.525 413 L N 1.224 122.438 121.223 -0.015 0.000 2.455 413 L HA 0.512 4.852 4.340 0.001 0.000 0.272 413 L C 1.128 177.989 176.870 -0.016 0.000 1.174 413 L CA 1.161 55.991 54.840 -0.017 0.000 0.869 413 L CB 0.110 42.158 42.059 -0.019 0.000 1.130 413 L HN 0.333 nan 8.230 nan 0.000 0.474 414 N N 1.387 120.078 118.700 -0.015 0.000 2.900 414 N HA -0.189 4.551 4.740 0.001 0.000 0.240 414 N C -0.371 175.131 175.510 -0.013 0.000 0.953 414 N CA 1.155 54.197 53.050 -0.013 0.000 0.950 414 N CB -1.658 36.822 38.487 -0.012 0.000 1.102 414 N HN 0.310 nan 8.380 nan 0.000 0.593 415 V N 2.701 122.606 119.914 -0.014 0.000 2.427 415 V HA 0.276 4.397 4.120 0.001 0.000 0.268 415 V C -1.271 174.813 176.094 -0.016 0.000 1.046 415 V CA -0.889 61.400 62.300 -0.019 0.000 0.970 415 V CB 0.935 32.743 31.823 -0.024 0.000 1.001 415 V HN 0.057 nan 8.190 nan 0.000 0.476 416 P HA 0.346 nan 4.420 nan 0.000 0.278 416 P C -0.224 177.069 177.300 -0.011 0.000 1.258 416 P CA -0.493 62.602 63.100 -0.008 0.000 0.811 416 P CB 0.480 32.176 31.700 -0.006 0.000 1.063 417 N N 0.142 118.844 118.700 0.003 0.000 2.740 417 N HA -0.129 4.612 4.740 0.001 0.000 0.248 417 N C 0.347 175.860 175.510 0.006 0.000 1.062 417 N CA 0.616 53.671 53.050 0.009 0.000 0.704 417 N CB -1.027 37.462 38.487 0.003 0.000 0.968 417 N HN 0.515 nan 8.380 nan 0.000 0.547 418 K N -0.064 120.346 120.400 0.016 0.000 2.373 418 K HA 0.100 4.421 4.320 0.001 0.000 0.200 418 K C 0.932 177.572 176.600 0.067 0.000 1.054 418 K CA -0.058 56.247 56.287 0.029 0.000 1.065 418 K CB 0.343 32.859 32.500 0.026 0.000 0.886 418 K HN 0.542 nan 8.250 nan 0.000 0.546 419 N N 1.615 120.358 118.700 0.072 0.000 2.381 419 N HA -0.030 4.710 4.740 0.001 0.000 0.254 419 N C -0.470 175.129 175.510 0.148 0.000 1.264 419 N CA 0.025 53.139 53.050 0.106 0.000 0.942 419 N CB 0.569 39.117 38.487 0.102 0.000 1.190 419 N HN -0.196 nan 8.380 nan 0.000 0.495 420 N N 0.104 118.937 118.700 0.223 0.000 2.504 420 N HA 0.267 5.007 4.740 0.001 0.000 0.280 420 N C -2.166 173.535 175.510 0.318 0.000 1.052 420 N CA -1.656 51.578 53.050 0.307 0.000 0.887 420 N CB 1.848 40.622 38.487 0.478 0.000 1.323 420 N HN 0.354 nan 8.380 nan 0.000 0.509 421 P HA -0.016 nan 4.420 nan 0.000 0.230 421 P C 0.770 178.122 177.300 0.086 0.000 1.158 421 P CA 0.483 63.665 63.100 0.137 0.000 0.769 421 P CB 0.339 32.092 31.700 0.088 0.000 0.807 422 A N -1.605 121.243 122.820 0.047 0.000 2.168 422 A HA -0.027 4.293 4.320 0.001 0.000 0.215 422 A C 0.401 177.769 177.584 -0.360 0.000 1.152 422 A CA 0.546 52.468 52.037 -0.192 0.000 0.716 422 A CB -0.886 17.922 19.000 -0.319 0.000 0.794 422 A HN 0.165 nan 8.150 nan 0.000 0.465 423 Y N 0.100 120.468 120.300 0.114 0.000 2.393 423 Y HA 0.457 5.008 4.550 0.001 0.000 0.341 423 Y C -2.219 173.772 175.900 0.151 0.000 0.988 423 Y CA -2.941 55.230 58.100 0.118 0.000 1.078 423 Y CB 1.261 39.918 38.460 0.329 0.000 1.203 423 Y HN 0.038 nan 8.280 nan 0.000 0.453 424 P HA 0.304 nan 4.420 nan 0.000 0.275 424 P C 0.387 177.913 177.300 0.375 0.000 1.228 424 P CA 0.374 63.597 63.100 0.205 0.000 0.786 424 P CB 1.227 32.973 31.700 0.077 0.000 0.927 425 G N 1.313 110.315 108.800 0.337 0.000 2.681 425 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 425 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 425 G C -0.692 174.421 174.900 0.355 0.000 1.353 425 G CA -0.270 45.077 45.100 0.411 0.000 0.872 425 G HN 0.802 nan 8.290 nan 0.000 0.557 426 K N 0.902 121.455 120.400 0.255 0.000 2.383 426 K HA 0.584 4.905 4.320 0.001 0.000 0.286 426 K C 0.743 177.444 176.600 0.168 0.000 1.051 426 K CA 0.711 57.078 56.287 0.134 0.000 0.974 426 K CB 0.148 32.649 32.500 0.003 0.000 0.968 426 K HN 1.099 nan 8.250 nan 0.000 0.475 427 T N 1.068 115.723 114.554 0.169 0.000 2.908 427 T HA 0.886 5.236 4.350 0.001 0.000 0.290 427 T C -0.551 174.180 174.700 0.052 0.000 1.034 427 T CA -0.788 61.401 62.100 0.149 0.000 1.010 427 T CB 1.887 70.903 68.868 0.247 0.000 1.068 427 T HN 0.556 nan 8.240 nan 0.000 0.481 428 A N 0.966 123.774 122.820 -0.019 0.000 2.525 428 A HA 0.742 5.062 4.320 0.001 0.000 0.291 428 A C -1.410 176.147 177.584 -0.045 0.000 1.268 428 A CA -1.014 51.014 52.037 -0.015 0.000 0.712 428 A CB 0.384 19.368 19.000 -0.026 0.000 1.320 428 A HN 0.883 nan 8.150 nan 0.000 0.456 429 Y N -0.095 120.119 120.300 -0.144 0.000 2.457 429 Y HA 0.255 4.806 4.550 0.001 0.000 0.341 429 Y C 1.628 177.353 175.900 -0.291 0.000 1.240 429 Y CA 0.697 58.688 58.100 -0.182 0.000 1.437 429 Y CB 1.165 39.569 38.460 -0.092 0.000 1.328 429 Y HN 0.531 nan 8.280 nan 0.000 0.588 430 V N 5.809 125.112 119.914 -1.019 0.000 2.392 430 V HA -0.264 3.857 4.120 0.001 0.000 0.249 430 V C -0.017 175.550 176.094 -0.878 0.000 1.059 430 V CA 1.709 63.347 62.300 -1.103 0.000 1.051 430 V CB -0.700 30.290 31.823 -1.388 0.000 0.658 430 V HN 0.655 nan 8.190 nan 0.000 0.455 431 Y N 1.123 120.934 120.300 -0.815 0.000 2.691 431 Y HA 0.718 5.269 4.550 0.001 0.000 0.338 431 Y C 0.290 176.087 175.900 -0.173 0.000 1.148 431 Y CA -0.306 57.587 58.100 -0.346 0.000 1.430 431 Y CB -0.096 38.254 38.460 -0.183 0.000 1.303 431 Y HN 0.314 nan 8.280 nan 0.000 0.499 432 A N 1.488 124.290 122.820 -0.031 0.000 2.599 432 A HA 0.740 5.060 4.320 0.001 0.000 0.290 432 A C -0.371 177.202 177.584 -0.019 0.000 1.101 432 A CA -0.929 51.095 52.037 -0.020 0.000 0.674 432 A CB 1.255 20.254 19.000 -0.002 0.000 1.277 432 A HN 0.527 nan 8.150 nan 0.000 0.419 433 E N -0.298 119.895 120.200 -0.013 0.000 2.995 433 E HA 0.116 4.467 4.350 0.001 0.000 0.203 433 E C 0.350 176.949 176.600 -0.002 0.000 0.980 433 E CA -0.126 56.281 56.400 0.011 0.000 1.172 433 E CB 0.918 30.637 29.700 0.032 0.000 1.088 433 E HN 0.649 nan 8.360 nan 0.000 0.463 434 E N 1.269 121.451 120.200 -0.029 0.000 2.047 434 E HA -0.122 4.228 4.350 0.001 0.000 0.191 434 E C 1.882 178.434 176.600 -0.080 0.000 0.987 434 E CA 1.665 58.032 56.400 -0.054 0.000 0.799 434 E CB -0.018 29.643 29.700 -0.065 0.000 0.752 434 E HN 0.295 nan 8.360 nan 0.000 0.449 435 A N 0.615 123.381 122.820 -0.091 0.000 1.972 435 A HA -0.003 4.318 4.320 0.001 0.000 0.219 435 A C 2.375 179.912 177.584 -0.078 0.000 1.169 435 A CA 1.896 53.861 52.037 -0.120 0.000 0.635 435 A CB -0.853 18.088 19.000 -0.097 0.000 0.810 435 A HN 0.372 nan 8.150 nan 0.000 0.446 436 A N -0.044 122.766 122.820 -0.017 0.000 1.873 436 A HA -0.133 4.187 4.320 0.001 0.000 0.215 436 A C 2.230 179.869 177.584 0.092 0.000 1.186 436 A CA 1.406 53.461 52.037 0.029 0.000 0.616 436 A CB -0.474 18.599 19.000 0.122 0.000 0.823 436 A HN 0.520 nan 8.150 nan 0.000 0.442 437 R N -0.839 119.709 120.500 0.080 0.000 2.105 437 R HA -0.125 4.216 4.340 0.001 0.000 0.239 437 R C 2.320 178.647 176.300 0.046 0.000 1.135 437 R CA 1.149 57.300 56.100 0.085 0.000 0.967 437 R CB -0.596 29.714 30.300 0.016 0.000 0.861 437 R HN 0.550 nan 8.270 nan 0.000 0.442 438 G N 0.712 109.484 108.800 -0.046 0.000 2.408 438 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 438 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 438 G C 1.389 176.202 174.900 -0.146 0.000 1.150 438 G CA 0.401 45.438 45.100 -0.105 0.000 0.776 438 G HN 0.183 nan 8.290 nan 0.000 0.542 439 M N -0.751 118.740 119.600 -0.182 0.000 2.086 439 M HA -0.025 4.455 4.480 0.001 0.000 0.261 439 M C 2.365 178.531 176.300 -0.223 0.000 1.067 439 M CA 1.417 56.558 55.300 -0.265 0.000 1.116 439 M CB -0.104 32.318 32.600 -0.297 0.000 1.348 439 M HN 0.381 nan 8.290 nan 0.000 0.407 440 Y N -1.681 118.602 120.300 -0.027 0.000 2.373 440 Y HA -0.233 4.317 4.550 0.001 0.000 0.293 440 Y C 2.403 178.349 175.900 0.078 0.000 1.129 440 Y CA 1.526 59.615 58.100 -0.018 0.000 1.226 440 Y CB -0.540 37.839 38.460 -0.135 0.000 1.000 440 Y HN 0.449 nan 8.280 nan 0.000 0.549 441 H N -0.988 118.127 119.070 0.075 0.000 2.357 441 H HA -0.191 4.365 4.556 0.001 0.000 0.301 441 H C 2.353 177.636 175.328 -0.075 0.000 1.082 441 H CA 2.113 58.164 56.048 0.005 0.000 1.342 441 H CB -0.328 29.411 29.762 -0.039 0.000 1.389 441 H HN 0.329 nan 8.280 nan 0.000 0.511 442 H N -1.263 117.614 119.070 -0.323 0.000 2.389 442 H HA -0.160 4.396 4.556 0.001 0.000 0.299 442 H C 1.940 176.976 175.328 -0.486 0.000 1.081 442 H CA 1.354 57.048 56.048 -0.591 0.000 1.345 442 H CB -0.428 28.773 29.762 -0.935 0.000 1.393 442 H HN 0.591 nan 8.280 nan 0.000 0.520 443 W N 2.167 123.199 121.300 -0.446 0.000 2.335 443 W HA -0.269 4.391 4.660 0.001 0.000 0.311 443 W C 2.948 179.324 176.519 -0.238 0.000 1.213 443 W CA 2.985 60.226 57.345 -0.173 0.000 1.274 443 W CB -0.495 28.986 29.460 0.035 0.000 1.148 443 W HN 0.267 nan 8.180 nan 0.000 0.498 444 S N 0.245 115.914 115.700 -0.051 0.000 2.402 444 S HA -0.153 4.318 4.470 0.001 0.000 0.229 444 S C 1.884 176.227 174.600 -0.428 0.000 1.021 444 S CA 1.192 59.237 58.200 -0.259 0.000 0.974 444 S CB -0.594 62.595 63.200 -0.018 0.000 0.800 444 S HN 0.422 nan 8.310 nan 0.000 0.484 445 R N 0.154 120.351 120.500 -0.505 0.000 2.066 445 R HA 0.105 4.445 4.340 0.001 0.000 0.232 445 R C 2.420 178.412 176.300 -0.514 0.000 1.131 445 R CA 1.570 57.370 56.100 -0.500 0.000 0.955 445 R CB -0.375 29.598 30.300 -0.545 0.000 0.851 445 R HN 0.419 nan 8.270 nan 0.000 0.432 446 M N -0.128 119.086 119.600 -0.644 0.000 2.213 446 M HA -0.095 4.386 4.480 0.001 0.000 0.263 446 M C 2.060 178.053 176.300 -0.512 0.000 1.062 446 M CA 1.391 56.344 55.300 -0.579 0.000 1.105 446 M CB -0.428 31.856 32.600 -0.527 0.000 1.385 446 M HN 0.153 nan 8.290 nan 0.000 0.417 447 M N -0.540 118.694 119.600 -0.610 0.000 2.419 447 M HA -0.031 4.449 4.480 0.001 0.000 0.264 447 M C 1.989 178.051 176.300 -0.397 0.000 1.082 447 M CA 1.228 56.174 55.300 -0.590 0.000 1.119 447 M CB -0.772 31.260 32.600 -0.948 0.000 1.398 447 M HN 0.376 nan 8.290 nan 0.000 0.453 448 S N -1.485 114.007 115.700 -0.348 0.000 2.524 448 S HA 0.169 4.640 4.470 0.001 0.000 0.222 448 S C 0.447 174.931 174.600 -0.194 0.000 1.040 448 S CA -0.428 57.635 58.200 -0.228 0.000 0.915 448 S CB 0.256 63.342 63.200 -0.190 0.000 0.831 448 S HN 0.389 nan 8.310 nan 0.000 0.492 449 E N 3.104 123.160 120.200 -0.240 0.000 2.081 449 E HA 0.280 4.631 4.350 0.001 0.000 0.276 449 E C -1.990 174.468 176.600 -0.237 0.000 0.950 449 E CA -2.363 53.913 56.400 -0.208 0.000 0.776 449 E CB 1.547 31.122 29.700 -0.207 0.000 1.094 449 E HN 0.235 nan 8.360 nan 0.000 0.402 450 P HA -0.076 nan 4.420 nan 0.000 0.225 450 P C 0.339 177.537 177.300 -0.171 0.000 1.156 450 P CA 0.578 63.582 63.100 -0.160 0.000 0.787 450 P CB 0.554 32.197 31.700 -0.096 0.000 0.802 451 S N -1.504 114.105 115.700 -0.151 0.000 2.532 451 S HA 0.327 4.797 4.470 0.001 0.000 0.301 451 S C 0.016 174.557 174.600 -0.098 0.000 1.083 451 S CA -0.737 57.413 58.200 -0.083 0.000 1.025 451 S CB 0.473 63.671 63.200 -0.003 0.000 1.056 451 S HN -0.019 nan 8.310 nan 0.000 0.494 452 W N 1.745 123.067 121.300 0.036 0.000 2.699 452 W HA 0.042 4.703 4.660 0.001 0.000 0.249 452 W C 1.224 177.766 176.519 0.037 0.000 1.280 452 W CA -0.058 57.321 57.345 0.057 0.000 1.345 452 W CB 0.106 29.604 29.460 0.064 0.000 1.128 452 W HN 0.710 nan 8.180 nan 0.000 0.642 453 D N -0.820 119.705 120.400 0.207 0.000 2.221 453 D HA -0.169 4.471 4.640 0.001 0.000 0.204 453 D C 2.195 178.557 176.300 0.102 0.000 0.982 453 D CA 2.163 56.240 54.000 0.129 0.000 0.857 453 D CB -0.582 40.266 40.800 0.080 0.000 0.934 453 D HN 0.255 nan 8.370 nan 0.000 0.475 454 T N -2.691 111.915 114.554 0.087 0.000 3.018 454 T HA 0.173 4.523 4.350 0.001 0.000 0.246 454 T C 2.134 176.902 174.700 0.114 0.000 1.026 454 T CA -0.231 61.911 62.100 0.070 0.000 1.081 454 T CB -0.316 68.567 68.868 0.024 0.000 0.970 454 T HN 0.034 nan 8.240 nan 0.000 0.475 455 L N 1.379 122.675 121.223 0.123 0.000 2.109 455 L HA 0.142 4.482 4.340 0.001 0.000 0.207 455 L C 1.445 178.632 176.870 0.528 0.000 1.086 455 L CA 0.620 55.583 54.840 0.204 0.000 0.760 455 L CB -0.320 41.629 42.059 -0.184 0.000 0.910 455 L HN 0.415 nan 8.230 nan 0.000 0.437 456 K N 1.572 122.250 120.400 0.464 0.000 2.414 456 K HA 0.124 4.445 4.320 0.001 0.000 0.272 456 K C -2.308 174.151 176.600 -0.235 0.000 0.993 456 K CA -1.271 55.101 56.287 0.143 0.000 0.964 456 K CB -0.189 32.370 32.500 0.098 0.000 0.925 456 K HN -0.095 nan 8.250 nan 0.000 0.487 457 P HA 0.000 nan 4.420 nan 0.000 0.216 457 P CA 0.000 62.687 63.100 -0.689 0.000 0.800 457 P CB 0.000 31.140 31.700 -0.934 0.000 0.726