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 1gd1_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.564 177.584 -0.033 0.000 1.274 0 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 0 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 1 V N 3.258 123.148 119.914 -0.040 0.000 2.599 1 V HA 0.276 4.429 4.120 0.054 0.000 0.300 1 V C -0.114 175.951 176.094 -0.050 0.000 1.034 1 V CA 0.314 62.587 62.300 -0.044 0.000 1.115 1 V CB 0.392 32.184 31.823 -0.051 0.000 0.934 1 V HN 0.462 nan 8.190 nan 0.000 0.485 2 K N 5.385 125.759 120.400 -0.043 0.000 2.276 2 K HA 0.554 4.906 4.320 0.054 0.000 0.283 2 K C -0.827 175.727 176.600 -0.076 0.000 1.044 2 K CA -0.414 55.848 56.287 -0.041 0.000 0.944 2 K CB 1.608 34.100 32.500 -0.014 0.000 1.012 2 K HN 0.533 nan 8.250 nan 0.000 0.472 3 V N 1.395 121.257 119.914 -0.087 0.000 2.769 3 V HA 0.603 4.755 4.120 0.054 0.000 0.312 3 V C 0.224 176.222 176.094 -0.160 0.000 1.061 3 V CA -0.881 61.331 62.300 -0.147 0.000 0.931 3 V CB 2.114 33.865 31.823 -0.120 0.000 1.010 3 V HN 0.949 nan 8.190 nan 0.000 0.433 4 G N 2.620 111.210 108.800 -0.350 0.000 2.482 4 G HA2 0.780 4.773 3.960 0.054 0.000 0.317 4 G HA3 0.780 4.773 3.960 0.054 0.000 0.317 4 G C -1.279 173.415 174.900 -0.343 0.000 1.241 4 G CA -0.598 44.253 45.100 -0.416 0.000 0.967 4 G HN 0.582 nan 8.290 nan 0.000 0.482 5 I N 1.438 121.982 120.570 -0.044 0.000 2.389 5 I HA 0.224 4.427 4.170 0.054 0.000 0.288 5 I C -0.679 175.566 176.117 0.215 0.000 0.999 5 I CA -0.878 60.468 61.300 0.076 0.000 1.129 5 I CB 2.105 40.240 38.000 0.226 0.000 1.288 5 I HN 0.319 nan 8.210 nan 0.000 0.444 6 N N 4.842 123.662 118.700 0.201 0.000 2.457 6 N HA 0.576 5.349 4.740 0.054 0.000 0.250 6 N C -0.209 175.479 175.510 0.297 0.000 0.982 6 N CA 0.171 53.425 53.050 0.342 0.000 0.941 6 N CB 1.200 39.964 38.487 0.461 0.000 1.120 6 N HN 0.854 nan 8.380 nan 0.000 0.505 7 G N 3.070 112.045 108.800 0.291 0.000 2.860 7 G HA2 -0.193 3.799 3.960 0.054 0.000 0.547 7 G HA3 -0.193 3.799 3.960 0.054 0.000 0.547 7 G C -0.816 174.266 174.900 0.304 0.000 1.103 7 G CA -0.780 44.472 45.100 0.253 0.000 1.126 7 G HN 0.487 nan 8.290 nan 0.000 0.490 8 F N 3.630 123.634 119.950 0.091 0.000 2.640 8 F HA 0.547 5.109 4.527 0.058 0.000 0.331 8 F C 1.102 176.936 175.800 0.056 0.000 1.200 8 F CA -0.241 57.797 58.000 0.062 0.000 1.278 8 F CB -0.007 39.010 39.000 0.030 0.000 1.571 8 F HN 0.595 nan 8.300 nan 0.000 0.576 9 G N 1.381 110.209 108.800 0.046 0.000 2.849 9 G HA2 0.179 4.172 3.960 0.054 0.000 0.174 9 G HA3 0.179 4.172 3.960 0.054 0.000 0.174 9 G C 1.020 175.893 174.900 -0.045 0.000 1.370 9 G CA -0.381 44.721 45.100 0.002 0.000 1.040 9 G HN 0.111 nan 8.290 nan 0.000 0.582 10 R N -0.538 119.969 120.500 0.013 0.000 2.080 10 R HA -0.046 4.327 4.340 0.054 0.000 0.236 10 R C 2.389 178.716 176.300 0.044 0.000 1.137 10 R CA 0.941 57.062 56.100 0.036 0.000 0.943 10 R CB -1.028 29.315 30.300 0.072 0.000 0.846 10 R HN 0.408 nan 8.270 nan 0.000 0.431 11 I N -0.094 120.520 120.570 0.072 0.000 2.233 11 I HA -0.068 4.135 4.170 0.054 0.000 0.243 11 I C 2.421 178.595 176.117 0.095 0.000 1.093 11 I CA 1.418 62.788 61.300 0.116 0.000 1.380 11 I CB -1.848 36.252 38.000 0.166 0.000 1.067 11 I HN 0.205 nan 8.210 nan 0.000 0.413 12 G N 1.340 110.195 108.800 0.090 0.000 2.476 12 G HA2 -0.268 3.725 3.960 0.054 0.000 0.218 12 G HA3 -0.268 3.725 3.960 0.054 0.000 0.218 12 G C 1.883 176.787 174.900 0.007 0.000 1.164 12 G CA 0.578 45.764 45.100 0.142 0.000 0.768 12 G HN 0.342 nan 8.290 nan 0.000 0.560 13 R N 0.036 120.347 120.500 -0.314 0.000 2.115 13 R HA 0.032 4.405 4.340 0.054 0.000 0.226 13 R C 2.287 178.538 176.300 -0.082 0.000 1.100 13 R CA 0.907 56.723 56.100 -0.472 0.000 0.980 13 R CB -0.258 29.675 30.300 -0.611 0.000 0.875 13 R HN 0.290 nan 8.270 nan 0.000 0.445 14 N N 0.458 119.134 118.700 -0.039 0.000 2.270 14 N HA -0.086 4.687 4.740 0.054 0.000 0.181 14 N C 1.841 177.351 175.510 -0.000 0.000 1.016 14 N CA 0.850 53.888 53.050 -0.020 0.000 0.870 14 N CB 0.075 38.545 38.487 -0.029 0.000 0.979 14 N HN 0.014 nan 8.380 nan 0.000 0.431 15 V N 1.181 121.122 119.914 0.045 0.000 2.358 15 V HA -0.203 3.949 4.120 0.054 0.000 0.246 15 V C 2.018 178.128 176.094 0.026 0.000 1.047 15 V CA 1.221 63.527 62.300 0.010 0.000 1.035 15 V CB -0.658 31.196 31.823 0.052 0.000 0.658 15 V HN 0.143 nan 8.190 nan 0.000 0.452 16 F N 1.222 121.182 119.950 0.018 0.000 2.091 16 F HA -0.250 4.309 4.527 0.054 0.000 0.299 16 F C 2.626 178.428 175.800 0.002 0.000 1.103 16 F CA 1.986 60.031 58.000 0.074 0.000 1.228 16 F CB -0.243 38.906 39.000 0.249 0.000 0.984 16 F HN -0.022 nan 8.300 nan 0.000 0.477 17 R N 0.052 120.647 120.500 0.158 0.000 2.083 17 R HA -0.167 4.206 4.340 0.054 0.000 0.237 17 R C 2.471 178.714 176.300 -0.095 0.000 1.137 17 R CA 1.312 57.439 56.100 0.045 0.000 0.951 17 R CB -0.999 29.323 30.300 0.038 0.000 0.851 17 R HN 0.421 nan 8.270 nan 0.000 0.434 18 A N 1.376 124.084 122.820 -0.186 0.000 1.883 18 A HA -0.152 4.201 4.320 0.054 0.000 0.217 18 A C 2.401 179.813 177.584 -0.286 0.000 1.186 18 A CA 1.812 53.609 52.037 -0.400 0.000 0.624 18 A CB -0.758 17.755 19.000 -0.811 0.000 0.822 18 A HN 0.417 nan 8.150 nan 0.000 0.444 19 A N -0.441 122.220 122.820 -0.264 0.000 2.024 19 A HA -0.064 4.289 4.320 0.054 0.000 0.220 19 A C 2.087 179.517 177.584 -0.257 0.000 1.164 19 A CA 1.459 53.345 52.037 -0.252 0.000 0.643 19 A CB -0.621 18.215 19.000 -0.273 0.000 0.806 19 A HN 0.500 nan 8.150 nan 0.000 0.451 20 L N -1.512 119.536 121.223 -0.292 0.000 2.265 20 L HA -0.133 4.239 4.340 0.054 0.000 0.215 20 L C 1.376 178.170 176.870 -0.128 0.000 1.117 20 L CA 1.340 56.041 54.840 -0.232 0.000 0.782 20 L CB -0.179 41.758 42.059 -0.202 0.000 0.914 20 L HN 0.314 nan 8.230 nan 0.000 0.441 21 K N -0.548 119.790 120.400 -0.102 0.000 2.593 21 K HA 0.141 4.494 4.320 0.054 0.000 0.208 21 K C -0.089 176.481 176.600 -0.050 0.000 1.051 21 K CA -0.163 56.091 56.287 -0.054 0.000 1.111 21 K CB 0.236 32.727 32.500 -0.016 0.000 0.849 21 K HN 0.014 nan 8.250 nan 0.000 0.479 22 N N 1.480 120.134 118.700 -0.077 0.000 2.399 22 N HA 0.178 4.950 4.740 0.054 0.000 0.280 22 N C -2.247 173.225 175.510 -0.064 0.000 1.008 22 N CA -1.691 51.320 53.050 -0.065 0.000 0.894 22 N CB 1.774 40.211 38.487 -0.084 0.000 1.273 22 N HN -0.087 nan 8.380 nan 0.000 0.486 23 P HA 0.178 nan 4.420 nan 0.000 0.255 23 P C -0.078 177.198 177.300 -0.041 0.000 1.248 23 P CA 0.294 63.369 63.100 -0.041 0.000 0.807 23 P CB 0.840 32.523 31.700 -0.028 0.000 1.150 24 D N 0.585 120.958 120.400 -0.044 0.000 2.249 24 D HA 0.087 4.760 4.640 0.054 0.000 0.205 24 D C 1.329 177.598 176.300 -0.052 0.000 0.962 24 D CA 0.620 54.594 54.000 -0.042 0.000 0.860 24 D CB 0.358 41.136 40.800 -0.037 0.000 0.955 24 D HN 0.385 nan 8.370 nan 0.000 0.505 25 I N -2.854 117.677 120.570 -0.065 0.000 3.108 25 I HA 0.589 4.792 4.170 0.054 0.000 0.312 25 I C -1.009 175.058 176.117 -0.083 0.000 1.095 25 I CA -0.891 60.364 61.300 -0.075 0.000 1.000 25 I CB 2.964 40.913 38.000 -0.086 0.000 1.229 25 I HN -0.380 nan 8.210 nan 0.000 0.454 26 E N 2.211 122.362 120.200 -0.081 0.000 2.307 26 E HA 0.379 4.761 4.350 0.054 0.000 0.280 26 E C -1.892 174.669 176.600 -0.066 0.000 0.900 26 E CA -0.661 55.691 56.400 -0.080 0.000 0.790 26 E CB 2.554 32.224 29.700 -0.049 0.000 1.261 26 E HN 0.588 nan 8.360 nan 0.000 0.405 27 V N 5.133 125.001 119.914 -0.076 0.000 2.427 27 V HA 0.066 4.219 4.120 0.054 0.000 0.268 27 V C 1.153 177.284 176.094 0.062 0.000 1.046 27 V CA 0.040 62.341 62.300 0.002 0.000 0.970 27 V CB 0.839 32.695 31.823 0.055 0.000 1.001 27 V HN 0.648 nan 8.190 nan 0.000 0.476 28 V N 1.872 121.823 119.914 0.061 0.000 3.645 28 V HA 0.796 4.949 4.120 0.054 0.000 0.275 28 V C 0.552 176.707 176.094 0.102 0.000 1.356 28 V CA 0.618 62.964 62.300 0.077 0.000 1.051 28 V CB 0.174 32.031 31.823 0.056 0.000 0.828 28 V HN 0.899 nan 8.190 nan 0.000 0.441 29 A N 0.372 123.268 122.820 0.126 0.000 2.594 29 A HA 0.812 5.165 4.320 0.054 0.000 0.296 29 A C -0.935 176.737 177.584 0.146 0.000 1.061 29 A CA 0.056 52.181 52.037 0.146 0.000 0.689 29 A CB 1.883 21.032 19.000 0.248 0.000 1.280 29 A HN 1.444 nan 8.150 nan 0.000 0.406 30 V N -0.591 119.334 119.914 0.018 0.000 3.040 30 V HA 0.955 5.108 4.120 0.054 0.000 0.312 30 V C -0.770 175.335 176.094 0.018 0.000 1.115 30 V CA -0.917 61.336 62.300 -0.078 0.000 0.998 30 V CB 1.999 33.427 31.823 -0.659 0.000 1.042 30 V HN 1.119 nan 8.190 nan 0.000 0.433 31 N N 1.246 120.010 118.700 0.107 0.000 2.225 31 N HA 0.652 5.424 4.740 0.054 0.000 0.298 31 N C -1.260 174.331 175.510 0.134 0.000 1.076 31 N CA -0.346 52.769 53.050 0.109 0.000 0.792 31 N CB 2.410 41.003 38.487 0.176 0.000 1.498 31 N HN 1.087 nan 8.380 nan 0.000 0.474 32 D N 1.476 121.939 120.400 0.105 0.000 3.103 32 D HA 0.326 4.999 4.640 0.054 0.000 0.337 32 D C -0.747 175.610 176.300 0.095 0.000 1.356 32 D CA -0.281 53.798 54.000 0.131 0.000 0.951 32 D CB 0.919 41.818 40.800 0.166 0.000 1.438 32 D HN 0.432 nan 8.370 nan 0.000 0.562 33 L N 1.023 122.299 121.223 0.088 0.000 3.141 33 L HA 0.293 4.665 4.340 0.054 0.000 0.267 33 L C 0.481 177.383 176.870 0.053 0.000 1.281 33 L CA 0.097 54.976 54.840 0.065 0.000 1.037 33 L CB 1.027 43.124 42.059 0.063 0.000 1.407 33 L HN 0.179 nan 8.230 nan 0.000 0.566 37 A N 0.868 123.700 122.820 0.020 0.000 1.902 37 A HA -0.199 4.154 4.320 0.054 0.000 0.217 37 A C 1.702 179.310 177.584 0.041 0.000 1.181 37 A CA 2.285 54.333 52.037 0.017 0.000 0.623 37 A CB -1.144 17.858 19.000 0.003 0.000 0.818 37 A HN 0.635 nan 8.150 nan 0.000 0.443 38 N N -0.307 118.418 118.700 0.041 0.000 2.084 38 N HA -0.104 4.669 4.740 0.054 0.000 0.190 38 N C 1.656 177.216 175.510 0.084 0.000 1.030 38 N CA 2.036 55.120 53.050 0.056 0.000 0.849 38 N CB -0.612 37.897 38.487 0.037 0.000 1.012 38 N HN 0.450 nan 8.380 nan 0.000 0.423 39 T N 1.201 115.798 114.554 0.072 0.000 2.708 39 T HA -0.028 4.355 4.350 0.054 0.000 0.266 39 T C 1.913 176.699 174.700 0.143 0.000 1.037 39 T CA 0.869 63.027 62.100 0.096 0.000 1.146 39 T CB -0.435 68.475 68.868 0.069 0.000 0.865 39 T HN 0.126 nan 8.240 nan 0.000 0.435 40 L N 0.928 122.231 121.223 0.134 0.000 2.083 40 L HA -0.075 4.297 4.340 0.054 0.000 0.209 40 L C 3.082 180.048 176.870 0.160 0.000 1.083 40 L CA 1.173 56.124 54.840 0.186 0.000 0.752 40 L CB -0.818 41.378 42.059 0.228 0.000 0.899 40 L HN 0.237 nan 8.230 nan 0.000 0.433 41 A N -0.396 122.495 122.820 0.118 0.000 1.902 41 A HA -0.284 4.069 4.320 0.054 0.000 0.217 41 A C 2.124 179.763 177.584 0.091 0.000 1.181 41 A CA 1.922 54.007 52.037 0.081 0.000 0.623 41 A CB -0.806 18.235 19.000 0.067 0.000 0.818 41 A HN 0.506 nan 8.150 nan 0.000 0.443 42 H N -0.027 119.083 119.070 0.067 0.000 2.293 42 H HA -0.037 4.551 4.556 0.053 0.000 0.300 42 H C 1.788 177.187 175.328 0.118 0.000 1.082 42 H CA 2.103 58.225 56.048 0.124 0.000 1.308 42 H CB -0.259 29.589 29.762 0.143 0.000 1.375 42 H HN 0.349 nan 8.280 nan 0.000 0.495 43 L N -0.478 120.840 121.223 0.157 0.000 2.083 43 L HA -0.154 4.219 4.340 0.054 0.000 0.209 43 L C 2.421 179.259 176.870 -0.053 0.000 1.083 43 L CA 0.854 55.726 54.840 0.055 0.000 0.752 43 L CB -0.382 41.723 42.059 0.076 0.000 0.899 43 L HN 0.316 nan 8.230 nan 0.000 0.433 44 L N -0.036 121.148 121.223 -0.066 0.000 2.093 44 L HA -0.184 4.189 4.340 0.054 0.000 0.208 44 L C 2.503 179.288 176.870 -0.141 0.000 1.085 44 L CA 1.739 56.508 54.840 -0.118 0.000 0.755 44 L CB -0.477 41.538 42.059 -0.074 0.000 0.904 44 L HN 0.094 nan 8.230 nan 0.000 0.435 45 K N -1.534 118.727 120.400 -0.232 0.000 2.007 45 K HA -0.111 4.242 4.320 0.054 0.000 0.206 45 K C -0.380 175.842 176.600 -0.630 0.000 1.047 45 K CA 1.005 56.997 56.287 -0.491 0.000 0.937 45 K CB 0.007 32.063 32.500 -0.741 0.000 0.718 45 K HN 0.207 nan 8.250 nan 0.000 0.438 46 Y N 0.729 120.927 120.300 -0.170 0.000 2.328 46 Y HA 0.267 4.849 4.550 0.054 0.000 0.333 46 Y C -0.657 175.182 175.900 -0.102 0.000 0.958 46 Y CA -1.454 56.553 58.100 -0.155 0.000 1.167 46 Y CB 1.364 39.661 38.460 -0.271 0.000 1.151 46 Y HN -0.037 nan 8.280 nan 0.000 0.470 47 D N 1.273 121.725 120.400 0.087 0.000 2.375 47 D HA 0.220 4.893 4.640 0.054 0.000 0.247 47 D C 0.248 176.578 176.300 0.050 0.000 1.061 47 D CA -0.133 53.907 54.000 0.066 0.000 0.834 47 D CB 2.070 42.924 40.800 0.091 0.000 1.247 47 D HN 0.529 nan 8.370 nan 0.000 0.489 48 S N 1.798 117.517 115.700 0.031 0.000 2.399 48 S HA -0.088 4.415 4.470 0.054 0.000 0.231 48 S C 1.846 176.412 174.600 -0.057 0.000 1.022 48 S CA 0.605 58.807 58.200 0.003 0.000 0.983 48 S CB 0.303 63.514 63.200 0.018 0.000 0.803 48 S HN 0.462 nan 8.310 nan 0.000 0.480 49 V N 0.637 120.474 119.914 -0.129 0.000 2.492 49 V HA 0.012 4.165 4.120 0.054 0.000 0.241 49 V C 1.558 177.367 176.094 -0.475 0.000 1.041 49 V CA 1.006 63.102 62.300 -0.341 0.000 1.057 49 V CB -0.424 31.117 31.823 -0.471 0.000 0.711 49 V HN 0.523 nan 8.190 nan 0.000 0.468 50 H N 0.008 119.082 119.070 0.006 0.000 2.586 50 H HA 0.431 5.024 4.556 0.062 0.000 0.273 50 H C 1.288 176.622 175.328 0.010 0.000 0.997 50 H CA 0.843 56.895 56.048 0.007 0.000 1.177 50 H CB 0.364 30.135 29.762 0.015 0.000 1.471 50 H HN 0.484 nan 8.280 nan 0.000 0.538 51 G N 1.797 110.641 108.800 0.073 0.000 2.693 51 G HA2 -0.273 3.719 3.960 0.054 0.000 0.226 51 G HA3 -0.273 3.719 3.960 0.054 0.000 0.226 51 G C -0.430 174.513 174.900 0.070 0.000 1.354 51 G CA -0.760 44.381 45.100 0.068 0.000 0.873 51 G HN 0.356 nan 8.290 nan 0.000 0.562 52 R N -0.576 119.960 120.500 0.060 0.000 2.442 52 R HA 0.403 4.776 4.340 0.054 0.000 0.291 52 R C 0.649 176.933 176.300 -0.027 0.000 1.069 52 R CA -0.577 55.520 56.100 -0.004 0.000 1.022 52 R CB 0.732 31.045 30.300 0.021 0.000 0.976 52 R HN 0.587 nan 8.270 nan 0.000 0.443 53 L N 3.470 124.648 121.223 -0.075 0.000 2.456 53 L HA -0.009 4.363 4.340 0.054 0.000 0.272 53 L C 0.030 176.886 176.870 -0.023 0.000 1.189 53 L CA 0.331 55.155 54.840 -0.027 0.000 0.846 53 L CB 0.510 42.555 42.059 -0.025 0.000 1.111 53 L HN 0.634 nan 8.230 nan 0.000 0.475 54 D N 5.114 125.517 120.400 0.004 0.000 2.518 54 D HA 0.535 5.208 4.640 0.054 0.000 0.230 54 D C -0.764 175.544 176.300 0.013 0.000 1.138 54 D CA -0.135 53.868 54.000 0.005 0.000 0.964 54 D CB 0.729 41.534 40.800 0.009 0.000 1.011 54 D HN 0.697 nan 8.370 nan 0.000 0.517 55 A N 1.887 124.714 122.820 0.012 0.000 2.597 55 A HA 0.449 4.801 4.320 0.054 0.000 0.292 55 A C -1.188 176.406 177.584 0.017 0.000 1.057 55 A CA -0.968 51.086 52.037 0.028 0.000 0.674 55 A CB 1.353 20.390 19.000 0.062 0.000 1.278 55 A HN 0.364 nan 8.150 nan 0.000 0.416 56 E N 0.843 121.058 120.200 0.025 0.000 2.167 56 E HA 0.543 4.926 4.350 0.054 0.000 0.284 56 E C -1.270 175.347 176.600 0.027 0.000 1.016 56 E CA -0.318 56.093 56.400 0.018 0.000 0.817 56 E CB 0.951 30.664 29.700 0.022 0.000 1.080 56 E HN 0.444 nan 8.360 nan 0.000 0.397 57 V N 4.135 124.055 119.914 0.011 0.000 2.540 57 V HA 0.472 4.625 4.120 0.054 0.000 0.302 57 V C -0.161 175.943 176.094 0.017 0.000 1.035 57 V CA -0.506 61.804 62.300 0.017 0.000 0.873 57 V CB 1.428 33.244 31.823 -0.011 0.000 0.992 57 V HN 0.799 nan 8.190 nan 0.000 0.428 58 S N 3.478 119.194 115.700 0.028 0.000 2.671 58 S HA 0.840 5.343 4.470 0.054 0.000 0.277 58 S C -1.295 173.323 174.600 0.029 0.000 1.165 58 S CA -0.786 57.432 58.200 0.030 0.000 0.822 58 S CB 2.117 65.335 63.200 0.030 0.000 1.150 58 S HN 0.414 nan 8.310 nan 0.000 0.479 59 V N 2.348 122.279 119.914 0.030 0.000 2.448 59 V HA 0.575 4.727 4.120 0.054 0.000 0.295 59 V C -0.743 175.364 176.094 0.021 0.000 1.025 59 V CA -0.688 61.626 62.300 0.024 0.000 0.859 59 V CB 1.514 33.353 31.823 0.028 0.000 0.988 59 V HN 0.919 nan 8.190 nan 0.000 0.431 60 N N 3.545 122.255 118.700 0.016 0.000 2.626 60 N HA 0.454 5.227 4.740 0.054 0.000 0.249 60 N C 0.605 176.121 175.510 0.010 0.000 1.021 60 N CA 1.000 54.059 53.050 0.014 0.000 0.886 60 N CB 1.652 40.148 38.487 0.015 0.000 1.149 60 N HN 0.964 nan 8.380 nan 0.000 0.517 61 G N 3.928 112.734 108.800 0.009 0.000 2.601 61 G HA2 -0.381 3.612 3.960 0.054 0.000 0.306 61 G HA3 -0.381 3.612 3.960 0.054 0.000 0.306 61 G C 0.596 175.499 174.900 0.004 0.000 1.172 61 G CA 0.376 45.480 45.100 0.006 0.000 0.966 61 G HN 0.578 nan 8.290 nan 0.000 0.542 62 N N 2.170 120.870 118.700 0.000 0.000 2.236 62 N HA 0.072 4.844 4.740 0.054 0.000 0.196 62 N C 0.512 176.016 175.510 -0.009 0.000 1.114 62 N CA 0.490 53.537 53.050 -0.004 0.000 0.859 62 N CB -0.035 38.448 38.487 -0.008 0.000 0.982 62 N HN 0.696 nan 8.380 nan 0.000 0.493 63 N N -0.428 118.268 118.700 -0.007 0.000 2.483 63 N HA 0.403 5.176 4.740 0.054 0.000 0.285 63 N C -0.891 174.613 175.510 -0.010 0.000 1.210 63 N CA -0.649 52.394 53.050 -0.013 0.000 0.931 63 N CB 1.952 40.437 38.487 -0.004 0.000 1.220 63 N HN -0.079 nan 8.380 nan 0.000 0.542 64 L N 1.005 122.215 121.223 -0.021 0.000 2.360 64 L HA 0.557 4.929 4.340 0.054 0.000 0.271 64 L C -0.723 176.159 176.870 0.019 0.000 1.057 64 L CA -0.887 53.946 54.840 -0.012 0.000 0.803 64 L CB 1.517 43.542 42.059 -0.057 0.000 1.207 64 L HN 0.204 nan 8.230 nan 0.000 0.445 65 V N 3.001 122.935 119.914 0.033 0.000 2.409 65 V HA 0.337 4.490 4.120 0.054 0.000 0.290 65 V C -0.361 175.774 176.094 0.069 0.000 1.017 65 V CA -0.556 61.773 62.300 0.048 0.000 0.841 65 V CB 1.852 33.696 31.823 0.036 0.000 1.003 65 V HN 0.400 nan 8.190 nan 0.000 0.426 66 V N 4.994 124.971 119.914 0.107 0.000 2.350 66 V HA 0.483 4.636 4.120 0.054 0.000 0.285 66 V C 0.330 176.484 176.094 0.100 0.000 1.014 66 V CA -0.728 61.656 62.300 0.141 0.000 0.831 66 V CB 1.272 33.270 31.823 0.292 0.000 1.000 66 V HN 0.966 nan 8.190 nan 0.000 0.433 67 N N 4.084 122.825 118.700 0.068 0.000 2.740 67 N HA -0.206 4.566 4.740 0.054 0.000 0.248 67 N C 1.215 176.746 175.510 0.035 0.000 1.062 67 N CA 1.590 54.666 53.050 0.043 0.000 0.704 67 N CB -1.170 37.338 38.487 0.035 0.000 0.968 67 N HN 1.516 nan 8.380 nan 0.000 0.547 68 G N -1.665 107.158 108.800 0.037 0.000 2.184 68 G HA2 -0.361 3.631 3.960 0.054 0.000 0.264 68 G HA3 -0.361 3.631 3.960 0.054 0.000 0.264 68 G C -0.116 174.803 174.900 0.033 0.000 0.975 68 G CA 0.837 45.955 45.100 0.031 0.000 0.642 68 G HN 0.412 nan 8.290 nan 0.000 0.536 69 K N 1.002 121.428 120.400 0.044 0.000 2.234 69 K HA 0.434 4.787 4.320 0.054 0.000 0.277 69 K C 0.026 176.661 176.600 0.059 0.000 1.038 69 K CA -0.642 55.673 56.287 0.046 0.000 0.888 69 K CB 2.079 34.609 32.500 0.049 0.000 1.091 69 K HN 0.508 nan 8.250 nan 0.000 0.467 70 E N 3.585 123.812 120.200 0.045 0.000 2.316 70 E HA 0.140 4.523 4.350 0.054 0.000 0.275 70 E C -0.611 176.019 176.600 0.050 0.000 1.029 70 E CA -0.443 55.982 56.400 0.042 0.000 0.871 70 E CB 0.544 30.262 29.700 0.028 0.000 1.022 70 E HN 0.305 nan 8.360 nan 0.000 0.418 71 I N 6.043 126.641 120.570 0.047 0.000 2.389 71 I HA 0.264 4.467 4.170 0.054 0.000 0.288 71 I C 0.108 176.229 176.117 0.006 0.000 0.999 71 I CA -0.795 60.533 61.300 0.047 0.000 1.129 71 I CB 1.080 39.117 38.000 0.062 0.000 1.288 71 I HN 0.620 nan 8.210 nan 0.000 0.444 72 I N 6.140 126.721 120.570 0.018 0.000 2.556 72 I HA 0.086 4.289 4.170 0.054 0.000 0.284 72 I C 0.096 176.195 176.117 -0.030 0.000 1.114 72 I CA 0.001 61.301 61.300 0.001 0.000 1.418 72 I CB 0.796 38.810 38.000 0.024 0.000 1.394 72 I HN 0.188 nan 8.210 nan 0.000 0.552 73 V N 7.554 127.440 119.914 -0.047 0.000 2.398 73 V HA 0.340 4.493 4.120 0.054 0.000 0.286 73 V C 0.096 176.158 176.094 -0.052 0.000 1.026 73 V CA -0.753 61.505 62.300 -0.071 0.000 0.868 73 V CB 1.394 33.173 31.823 -0.073 0.000 0.982 73 V HN 0.643 nan 8.190 nan 0.000 0.443 74 K N 2.811 123.178 120.400 -0.055 0.000 2.166 74 K HA 0.850 5.202 4.320 0.054 0.000 0.245 74 K C -0.161 176.419 176.600 -0.033 0.000 0.967 74 K CA -0.594 55.656 56.287 -0.062 0.000 0.863 74 K CB 2.112 34.542 32.500 -0.116 0.000 1.107 74 K HN 0.698 nan 8.250 nan 0.000 0.436 75 A N 2.234 125.037 122.820 -0.028 0.000 3.176 75 A HA 0.162 4.515 4.320 0.054 0.000 0.265 75 A C -0.937 176.644 177.584 -0.005 0.000 0.936 75 A CA -0.525 51.512 52.037 -0.001 0.000 1.033 75 A CB 0.274 19.277 19.000 0.005 0.000 1.158 75 A HN 0.499 nan 8.150 nan 0.000 0.485 76 E N 0.450 120.640 120.200 -0.017 0.000 2.115 76 E HA 0.214 4.596 4.350 0.054 0.000 0.282 76 E C 0.680 177.294 176.600 0.024 0.000 0.987 76 E CA -0.405 55.979 56.400 -0.027 0.000 0.797 76 E CB 1.587 31.233 29.700 -0.091 0.000 1.086 76 E HN 0.554 nan 8.360 nan 0.000 0.397 77 R N 1.790 122.314 120.500 0.039 0.000 2.189 77 R HA -0.071 4.302 4.340 0.054 0.000 0.218 77 R C -0.386 175.983 176.300 0.115 0.000 1.074 77 R CA 0.882 57.039 56.100 0.096 0.000 0.991 77 R CB 0.358 30.704 30.300 0.076 0.000 0.883 77 R HN 0.305 nan 8.270 nan 0.000 0.457 78 D N -0.061 120.345 120.400 0.010 0.000 2.414 78 D HA 0.137 4.810 4.640 0.054 0.000 0.232 78 D C -1.712 174.477 176.300 -0.186 0.000 1.070 78 D CA -1.978 51.972 54.000 -0.082 0.000 0.839 78 D CB 1.926 42.681 40.800 -0.075 0.000 1.079 78 D HN -0.071 nan 8.370 nan 0.000 0.521 79 P HA -0.223 nan 4.420 nan 0.000 0.216 79 P C 1.206 178.303 177.300 -0.337 0.000 1.150 79 P CA 0.929 63.772 63.100 -0.429 0.000 0.843 79 P CB 0.461 31.616 31.700 -0.908 0.000 0.787 80 E N -0.174 119.854 120.200 -0.286 0.000 2.209 80 E HA -0.173 4.210 4.350 0.054 0.000 0.196 80 E C 1.193 177.692 176.600 -0.168 0.000 0.993 80 E CA 0.792 57.079 56.400 -0.189 0.000 0.819 80 E CB -0.464 29.151 29.700 -0.142 0.000 0.745 80 E HN 0.414 nan 8.360 nan 0.000 0.477 81 N N -0.290 118.301 118.700 -0.182 0.000 2.383 81 N HA 0.042 4.815 4.740 0.054 0.000 0.192 81 N C 1.141 176.500 175.510 -0.252 0.000 1.141 81 N CA -0.296 52.651 53.050 -0.173 0.000 0.851 81 N CB 0.303 38.710 38.487 -0.134 0.000 0.976 81 N HN 0.124 nan 8.380 nan 0.000 0.465 82 L N 0.579 121.574 121.223 -0.381 0.000 2.313 82 L HA 0.114 4.487 4.340 0.054 0.000 0.214 82 L C 1.094 177.574 176.870 -0.650 0.000 1.119 82 L CA -0.035 54.397 54.840 -0.681 0.000 0.809 82 L CB -0.244 41.140 42.059 -1.125 0.000 0.933 82 L HN 0.092 nan 8.230 nan 0.000 0.449 83 A N -0.880 121.712 122.820 -0.380 0.000 2.687 83 A HA -0.244 4.109 4.320 0.054 0.000 0.299 83 A C 0.917 178.438 177.584 -0.104 0.000 1.497 83 A CA 0.970 52.895 52.037 -0.186 0.000 0.751 83 A CB -2.379 16.533 19.000 -0.146 0.000 1.048 83 A HN 0.652 nan 8.150 nan 0.000 0.464 84 W N -0.706 120.606 121.300 0.021 0.000 2.338 84 W HA -0.056 4.636 4.660 0.054 0.000 0.304 84 W C 2.321 178.845 176.519 0.008 0.000 1.212 84 W CA 1.136 58.494 57.345 0.021 0.000 1.264 84 W CB -0.453 29.029 29.460 0.038 0.000 1.142 84 W HN 0.705 nan 8.180 nan 0.000 0.512 85 G N 0.665 109.607 108.800 0.237 0.000 2.469 85 G HA2 -0.302 3.691 3.960 0.054 0.000 0.219 85 G HA3 -0.302 3.691 3.960 0.054 0.000 0.219 85 G C 1.197 176.149 174.900 0.086 0.000 1.150 85 G CA 1.317 46.495 45.100 0.130 0.000 0.763 85 G HN 0.347 nan 8.290 nan 0.000 0.561 86 E N 0.291 120.529 120.200 0.063 0.000 2.204 86 E HA -0.078 4.305 4.350 0.054 0.000 0.195 86 E C 2.235 178.861 176.600 0.045 0.000 0.990 86 E CA 0.959 57.381 56.400 0.038 0.000 0.821 86 E CB -0.164 29.545 29.700 0.014 0.000 0.750 86 E HN 0.799 nan 8.360 nan 0.000 0.477 87 I N -3.657 116.956 120.570 0.072 0.000 3.904 87 I HA 0.407 4.610 4.170 0.054 0.000 0.333 87 I C 1.023 177.188 176.117 0.080 0.000 1.361 87 I CA 0.245 61.590 61.300 0.075 0.000 1.116 87 I CB 0.301 38.354 38.000 0.089 0.000 1.028 87 I HN 0.053 nan 8.210 nan 0.000 0.398 88 G N 1.722 110.567 108.800 0.075 0.000 2.148 88 G HA2 -0.232 3.761 3.960 0.054 0.000 0.254 88 G HA3 -0.232 3.761 3.960 0.054 0.000 0.254 88 G C 0.186 175.117 174.900 0.052 0.000 0.981 88 G CA 0.196 45.328 45.100 0.054 0.000 0.670 88 G HN 0.323 nan 8.290 nan 0.000 0.528 89 V N 1.301 121.270 119.914 0.091 0.000 2.446 89 V HA 0.187 4.340 4.120 0.054 0.000 0.276 89 V C 1.217 177.294 176.094 -0.030 0.000 1.030 89 V CA 0.645 62.961 62.300 0.026 0.000 1.033 89 V CB 1.197 33.060 31.823 0.067 0.000 0.993 89 V HN 0.307 nan 8.190 nan 0.000 0.477 90 D N 3.799 124.157 120.400 -0.070 0.000 2.259 90 D HA 0.195 4.868 4.640 0.054 0.000 0.216 90 D C 0.506 176.732 176.300 -0.124 0.000 0.961 90 D CA 1.076 55.034 54.000 -0.071 0.000 0.878 90 D CB 0.551 41.322 40.800 -0.048 0.000 1.009 90 D HN 0.444 nan 8.370 nan 0.000 0.490 91 I N 1.085 121.549 120.570 -0.177 0.000 2.433 91 I HA 0.234 4.437 4.170 0.054 0.000 0.292 91 I C -0.613 175.284 176.117 -0.367 0.000 1.001 91 I CA -0.774 60.398 61.300 -0.214 0.000 1.119 91 I CB 2.881 40.792 38.000 -0.148 0.000 1.289 91 I HN -0.375 nan 8.210 nan 0.000 0.438 92 V N 6.612 126.270 119.914 -0.427 0.000 2.513 92 V HA 0.356 4.509 4.120 0.054 0.000 0.299 92 V C -0.132 175.744 176.094 -0.363 0.000 1.035 92 V CA -0.760 61.167 62.300 -0.621 0.000 0.889 92 V CB 2.222 33.437 31.823 -1.013 0.000 0.988 92 V HN 0.373 nan 8.190 nan 0.000 0.440 93 V N 3.726 123.464 119.914 -0.293 0.000 2.348 93 V HA 0.313 4.466 4.120 0.054 0.000 0.270 93 V C 0.128 176.177 176.094 -0.075 0.000 1.037 93 V CA -0.453 61.773 62.300 -0.123 0.000 0.872 93 V CB 1.343 33.139 31.823 -0.045 0.000 1.002 93 V HN 0.908 nan 8.190 nan 0.000 0.464 94 E N 4.087 124.274 120.200 -0.022 0.000 1.963 94 E HA 0.260 4.642 4.350 0.054 0.000 0.274 94 E C 0.515 177.212 176.600 0.161 0.000 1.061 94 E CA -0.170 56.292 56.400 0.103 0.000 0.847 94 E CB 0.565 30.373 29.700 0.181 0.000 1.083 94 E HN 0.661 nan 8.360 nan 0.000 0.402 95 S N 1.289 117.095 115.700 0.176 0.000 2.711 95 S HA 0.046 4.549 4.470 0.054 0.000 0.247 95 S C 1.047 175.734 174.600 0.145 0.000 1.079 95 S CA 0.025 58.321 58.200 0.159 0.000 1.050 95 S CB -0.024 63.273 63.200 0.162 0.000 0.885 95 S HN 0.439 nan 8.310 nan 0.000 0.498 96 T N -2.318 112.325 114.554 0.147 0.000 3.035 96 T HA 0.418 4.800 4.350 0.054 0.000 0.259 96 T C 1.805 176.493 174.700 -0.019 0.000 1.078 96 T CA 0.975 63.120 62.100 0.076 0.000 1.132 96 T CB -0.507 68.389 68.868 0.048 0.000 0.900 96 T HN 1.297 nan 8.240 nan 0.000 0.480 97 G N 1.725 110.510 108.800 -0.025 0.000 2.176 97 G HA2 -0.241 3.751 3.960 0.054 0.000 0.253 97 G HA3 -0.241 3.751 3.960 0.054 0.000 0.253 97 G C 1.104 175.918 174.900 -0.143 0.000 0.979 97 G CA 0.234 45.303 45.100 -0.051 0.000 0.641 97 G HN 0.525 nan 8.290 nan 0.000 0.530 98 R N -0.752 119.549 120.500 -0.333 0.000 2.307 98 R HA 0.305 4.678 4.340 0.054 0.000 0.200 98 R C 0.425 176.354 176.300 -0.617 0.000 0.893 98 R CA 0.409 56.160 56.100 -0.581 0.000 1.042 98 R CB 0.114 29.823 30.300 -0.985 0.000 1.059 98 R HN 0.421 nan 8.270 nan 0.000 0.530 99 F N 1.323 121.327 119.950 0.089 0.000 2.798 99 F HA 0.215 4.775 4.527 0.056 0.000 0.333 99 F C 1.370 177.230 175.800 0.101 0.000 1.324 99 F CA -0.670 57.388 58.000 0.097 0.000 1.183 99 F CB 0.374 39.453 39.000 0.132 0.000 1.132 99 F HN -0.134 nan 8.300 nan 0.000 0.521 100 T N -3.235 111.420 114.554 0.168 0.000 3.113 100 T HA 0.103 4.485 4.350 0.054 0.000 0.256 100 T C 0.748 175.524 174.700 0.126 0.000 1.131 100 T CA 0.143 62.322 62.100 0.133 0.000 1.074 100 T CB -0.119 68.794 68.868 0.076 0.000 0.944 100 T HN 0.102 nan 8.240 nan 0.000 0.516 101 K N 1.250 121.732 120.400 0.137 0.000 2.218 101 K HA 0.364 4.717 4.320 0.054 0.000 0.276 101 K C 1.348 178.020 176.600 0.120 0.000 1.022 101 K CA -0.738 55.614 56.287 0.109 0.000 0.946 101 K CB 1.108 33.666 32.500 0.096 0.000 1.000 101 K HN -0.056 nan 8.250 nan 0.000 0.468 102 R N 2.595 123.154 120.500 0.098 0.000 2.119 102 R HA -0.274 4.099 4.340 0.054 0.000 0.246 102 R C 1.733 178.089 176.300 0.094 0.000 1.146 102 R CA 2.499 58.658 56.100 0.100 0.000 0.962 102 R CB -0.014 30.336 30.300 0.084 0.000 0.863 102 R HN 0.862 nan 8.270 nan 0.000 0.442 103 E N -0.256 119.991 120.200 0.078 0.000 2.110 103 E HA -0.199 4.184 4.350 0.054 0.000 0.193 103 E C 1.120 177.749 176.600 0.048 0.000 0.988 103 E CA 1.601 58.036 56.400 0.059 0.000 0.804 103 E CB -0.167 29.563 29.700 0.050 0.000 0.745 103 E HN 0.326 nan 8.360 nan 0.000 0.458 104 D N 1.199 121.649 120.400 0.083 0.000 2.103 104 D HA -0.045 4.628 4.640 0.054 0.000 0.199 104 D C 2.087 178.389 176.300 0.005 0.000 0.978 104 D CA 1.592 55.631 54.000 0.065 0.000 0.829 104 D CB -0.366 40.594 40.800 0.266 0.000 0.981 104 D HN 0.354 nan 8.370 nan 0.000 0.464 105 A N 1.278 124.179 122.820 0.134 0.000 1.933 105 A HA -0.068 4.285 4.320 0.054 0.000 0.218 105 A C 2.263 179.947 177.584 0.166 0.000 1.175 105 A CA 2.013 54.174 52.037 0.208 0.000 0.628 105 A CB -0.645 18.497 19.000 0.236 0.000 0.814 105 A HN 0.227 nan 8.150 nan 0.000 0.444 106 A N -0.224 122.656 122.820 0.099 0.000 2.178 106 A HA -0.105 4.248 4.320 0.054 0.000 0.218 106 A C 1.930 179.531 177.584 0.027 0.000 1.157 106 A CA 1.486 53.574 52.037 0.085 0.000 0.689 106 A CB -0.425 18.620 19.000 0.075 0.000 0.787 106 A HN 0.596 nan 8.150 nan 0.000 0.465 107 K N -0.800 119.552 120.400 -0.080 0.000 2.152 107 K HA -0.166 4.187 4.320 0.054 0.000 0.206 107 K C 1.682 178.221 176.600 -0.102 0.000 1.048 107 K CA 1.317 57.511 56.287 -0.156 0.000 0.933 107 K CB -0.353 31.962 32.500 -0.309 0.000 0.721 107 K HN 0.603 nan 8.250 nan 0.000 0.447 108 H N 0.977 120.100 119.070 0.089 0.000 2.352 108 H HA -0.095 4.493 4.556 0.054 0.000 0.299 108 H C 2.197 177.647 175.328 0.202 0.000 1.097 108 H CA 1.244 57.438 56.048 0.243 0.000 1.311 108 H CB -0.185 29.692 29.762 0.191 0.000 1.377 108 H HN 0.155 nan 8.280 nan 0.000 0.504 109 L N 0.564 121.911 121.223 0.206 0.000 2.109 109 L HA -0.118 4.255 4.340 0.054 0.000 0.207 109 L C 2.405 179.326 176.870 0.085 0.000 1.086 109 L CA 0.945 55.852 54.840 0.113 0.000 0.760 109 L CB -0.386 41.712 42.059 0.065 0.000 0.910 109 L HN 0.252 nan 8.230 nan 0.000 0.437 110 E N 0.888 121.125 120.200 0.062 0.000 2.118 110 E HA -0.224 4.158 4.350 0.054 0.000 0.195 110 E C 2.057 178.680 176.600 0.040 0.000 0.992 110 E CA 1.279 57.697 56.400 0.029 0.000 0.804 110 E CB -0.228 29.469 29.700 -0.005 0.000 0.741 110 E HN 0.508 nan 8.360 nan 0.000 0.458 111 A N 0.230 123.098 122.820 0.081 0.000 2.235 111 A HA 0.249 4.602 4.320 0.054 0.000 0.208 111 A C 1.753 179.432 177.584 0.159 0.000 1.172 111 A CA 0.914 53.000 52.037 0.081 0.000 0.786 111 A CB -0.176 18.841 19.000 0.029 0.000 0.804 111 A HN 0.381 nan 8.150 nan 0.000 0.479 112 G N -2.402 106.494 108.800 0.160 0.000 2.201 112 G HA2 0.144 4.136 3.960 0.054 0.000 0.212 112 G HA3 0.144 4.136 3.960 0.054 0.000 0.212 112 G C 0.507 175.496 174.900 0.148 0.000 0.994 112 G CA 0.144 45.327 45.100 0.139 0.000 0.644 112 G HN 1.464 nan 8.290 nan 0.000 0.508 113 A N -0.007 122.931 122.820 0.197 0.000 2.346 113 A HA 0.735 5.087 4.320 0.054 0.000 0.252 113 A C 1.188 178.772 177.584 -0.000 0.000 1.089 113 A CA 1.050 53.118 52.037 0.052 0.000 0.797 113 A CB 0.393 19.360 19.000 -0.056 0.000 1.047 113 A HN 0.319 nan 8.150 nan 0.000 0.494 114 K N -0.478 119.893 120.400 -0.048 0.000 2.335 114 K HA 0.144 4.496 4.320 0.054 0.000 0.195 114 K C -0.328 176.225 176.600 -0.079 0.000 1.058 114 K CA 0.570 56.807 56.287 -0.085 0.000 0.988 114 K CB 0.262 32.723 32.500 -0.064 0.000 0.880 114 K HN 0.428 nan 8.250 nan 0.000 0.513 115 K N 1.011 121.389 120.400 -0.036 0.000 2.527 115 K HA 0.404 4.757 4.320 0.054 0.000 0.260 115 K C -1.231 175.355 176.600 -0.023 0.000 0.937 115 K CA -0.683 55.620 56.287 0.028 0.000 0.826 115 K CB 2.776 35.304 32.500 0.047 0.000 1.359 115 K HN -0.258 nan 8.250 nan 0.000 0.434 116 V N 3.090 123.019 119.914 0.025 0.000 2.531 116 V HA 0.505 4.658 4.120 0.054 0.000 0.301 116 V C -0.291 175.812 176.094 0.014 0.000 1.034 116 V CA -0.844 61.448 62.300 -0.013 0.000 0.865 116 V CB 1.824 33.685 31.823 0.063 0.000 0.995 116 V HN 0.602 nan 8.190 nan 0.000 0.424 117 I N 5.518 126.068 120.570 -0.034 0.000 2.328 117 I HA 0.430 4.632 4.170 0.054 0.000 0.287 117 I C -0.250 175.886 176.117 0.033 0.000 1.012 117 I CA -0.222 61.074 61.300 -0.007 0.000 1.195 117 I CB 1.352 39.326 38.000 -0.044 0.000 1.350 117 I HN 0.455 nan 8.210 nan 0.000 0.464 118 I N 5.539 126.154 120.570 0.076 0.000 2.396 118 I HA 0.044 4.247 4.170 0.054 0.000 0.289 118 I C 1.021 177.223 176.117 0.142 0.000 1.056 118 I CA 0.056 61.426 61.300 0.117 0.000 1.365 118 I CB 1.127 39.203 38.000 0.127 0.000 1.407 118 I HN 0.629 nan 8.210 nan 0.000 0.509 119 S N 5.578 121.383 115.700 0.175 0.000 3.324 119 S HA 0.664 5.167 4.470 0.054 0.000 0.229 119 S C 0.030 174.781 174.600 0.252 0.000 1.417 119 S CA -0.265 58.121 58.200 0.311 0.000 1.211 119 S CB -0.300 63.093 63.200 0.321 0.000 1.157 119 S HN 0.781 nan 8.310 nan 0.000 0.491 120 A N 0.887 123.819 122.820 0.187 0.000 2.522 120 A HA 0.729 5.081 4.320 0.054 0.000 0.291 120 A C -3.308 174.326 177.584 0.083 0.000 1.039 120 A CA -1.408 50.676 52.037 0.078 0.000 0.643 120 A CB -0.122 18.901 19.000 0.039 0.000 1.310 120 A HN 0.348 nan 8.150 nan 0.000 0.436 121 P HA 0.360 nan 4.420 nan 0.000 0.271 121 P C -0.924 176.404 177.300 0.047 0.000 1.238 121 P CA 0.074 63.198 63.100 0.040 0.000 0.794 121 P CB 0.379 32.090 31.700 0.018 0.000 0.959 122 K N 1.856 122.289 120.400 0.055 0.000 2.619 122 K HA 0.190 4.543 4.320 0.054 0.000 0.251 122 K C -0.660 175.971 176.600 0.052 0.000 0.987 122 K CA -0.445 55.870 56.287 0.047 0.000 0.844 122 K CB 1.191 33.719 32.500 0.047 0.000 1.237 122 K HN 0.428 nan 8.250 nan 0.000 0.447 123 N N 1.206 119.932 118.700 0.043 0.000 2.850 123 N HA -0.159 4.613 4.740 0.054 0.000 0.249 123 N C 0.123 175.666 175.510 0.055 0.000 1.060 123 N CA 1.265 54.343 53.050 0.046 0.000 0.825 123 N CB -0.541 37.975 38.487 0.049 0.000 1.132 123 N HN 0.824 nan 8.380 nan 0.000 0.564 124 E N 1.198 121.430 120.200 0.055 0.000 2.425 124 E HA 0.014 4.397 4.350 0.054 0.000 0.258 124 E C 0.306 176.941 176.600 0.058 0.000 1.151 124 E CA 0.223 56.661 56.400 0.063 0.000 0.958 124 E CB 0.677 30.409 29.700 0.054 0.000 0.968 124 E HN -0.025 nan 8.360 nan 0.000 0.451 125 D N 0.601 121.047 120.400 0.077 0.000 2.117 125 D HA 0.127 4.800 4.640 0.054 0.000 0.198 125 D C 0.660 176.968 176.300 0.014 0.000 0.982 125 D CA 1.101 55.165 54.000 0.106 0.000 0.828 125 D CB 0.196 41.102 40.800 0.176 0.000 0.967 125 D HN 0.438 nan 8.370 nan 0.000 0.464 126 I N -1.187 119.339 120.570 -0.074 0.000 2.908 126 I HA 0.108 4.310 4.170 0.054 0.000 0.300 126 I C -1.445 174.626 176.117 -0.077 0.000 1.385 126 I CA -0.338 60.853 61.300 -0.181 0.000 1.004 126 I CB 2.441 40.125 38.000 -0.527 0.000 1.309 126 I HN -0.336 nan 8.210 nan 0.000 0.449 127 T N 6.611 121.125 114.554 -0.067 0.000 2.770 127 T HA 0.575 4.958 4.350 0.054 0.000 0.283 127 T C -0.451 174.219 174.700 -0.050 0.000 0.988 127 T CA -0.325 61.755 62.100 -0.034 0.000 0.957 127 T CB 0.641 69.499 68.868 -0.016 0.000 0.930 127 T HN 0.172 nan 8.240 nan 0.000 0.443 128 I N 3.433 123.974 120.570 -0.049 0.000 2.562 128 I HA 0.507 4.709 4.170 0.054 0.000 0.301 128 I C -0.282 175.792 176.117 -0.071 0.000 1.003 128 I CA -0.997 60.261 61.300 -0.070 0.000 1.127 128 I CB 2.011 39.955 38.000 -0.093 0.000 1.304 128 I HN 0.269 nan 8.210 nan 0.000 0.446 129 V N 5.950 125.814 119.914 -0.084 0.000 2.380 129 V HA 0.298 4.451 4.120 0.054 0.000 0.286 129 V C 0.309 176.335 176.094 -0.113 0.000 1.015 129 V CA -0.747 61.503 62.300 -0.083 0.000 0.834 129 V CB 1.589 33.373 31.823 -0.066 0.000 1.009 129 V HN 0.580 nan 8.190 nan 0.000 0.428 130 M N 3.395 122.914 119.600 -0.135 0.000 2.260 130 M HA 0.228 4.741 4.480 0.054 0.000 0.348 130 M C 1.482 177.715 176.300 -0.113 0.000 1.342 130 M CA 1.462 56.664 55.300 -0.163 0.000 1.040 130 M CB -0.455 32.051 32.600 -0.156 0.000 1.810 130 M HN 1.022 nan 8.290 nan 0.000 0.453 131 G N 2.513 111.239 108.800 -0.123 0.000 2.284 131 G HA2 -0.218 3.774 3.960 0.054 0.000 0.230 131 G HA3 -0.218 3.774 3.960 0.054 0.000 0.230 131 G C 0.588 175.449 174.900 -0.065 0.000 1.021 131 G CA 0.251 45.306 45.100 -0.075 0.000 0.619 131 G HN 0.521 nan 8.290 nan 0.000 0.510 132 V N 1.324 121.192 119.914 -0.077 0.000 2.599 132 V HA 0.221 4.374 4.120 0.054 0.000 0.237 132 V C 1.502 177.559 176.094 -0.062 0.000 1.081 132 V CA 1.877 64.140 62.300 -0.063 0.000 1.107 132 V CB 0.096 31.880 31.823 -0.066 0.000 0.808 132 V HN 0.737 nan 8.190 nan 0.000 0.486 133 N N 0.544 119.198 118.700 -0.077 0.000 2.466 133 N HA -0.010 4.762 4.740 0.054 0.000 0.272 133 N C 1.286 176.753 175.510 -0.072 0.000 1.455 133 N CA -0.104 52.911 53.050 -0.057 0.000 0.875 133 N CB 0.173 38.634 38.487 -0.044 0.000 1.372 133 N HN 0.502 nan 8.380 nan 0.000 0.492 134 Q N 1.068 120.776 119.800 -0.154 0.000 2.364 134 Q HA -0.159 4.214 4.340 0.054 0.000 0.207 134 Q C 0.618 176.583 176.000 -0.058 0.000 0.970 134 Q CA 1.402 57.047 55.803 -0.264 0.000 0.888 134 Q CB -0.456 27.849 28.738 -0.722 0.000 0.951 134 Q HN 0.581 nan 8.270 nan 0.000 0.469 135 D N 0.938 121.349 120.400 0.019 0.000 2.264 135 D HA -0.164 4.509 4.640 0.054 0.000 0.208 135 D C 1.167 177.563 176.300 0.161 0.000 0.966 135 D CA 0.629 54.714 54.000 0.143 0.000 0.864 135 D CB -0.077 40.775 40.800 0.086 0.000 0.933 135 D HN 0.206 nan 8.370 nan 0.000 0.499 136 K N -0.031 120.442 120.400 0.122 0.000 2.504 136 K HA -0.062 4.291 4.320 0.054 0.000 0.195 136 K C 1.002 177.733 176.600 0.219 0.000 1.036 136 K CA -0.158 56.203 56.287 0.124 0.000 0.984 136 K CB -0.198 32.336 32.500 0.056 0.000 0.788 136 K HN 0.390 nan 8.250 nan 0.000 0.488 137 Y N 2.392 122.789 120.300 0.162 0.000 2.219 137 Y HA -0.022 4.561 4.550 0.055 0.000 0.375 137 Y C -1.432 174.662 175.900 0.324 0.000 1.333 137 Y CA -0.434 57.830 58.100 0.273 0.000 1.799 137 Y CB 0.534 39.167 38.460 0.289 0.000 1.611 137 Y HN -0.132 nan 8.280 nan 0.000 0.635 138 P HA 0.181 nan 4.420 nan 0.000 0.326 138 P C 0.269 177.461 177.300 -0.181 0.000 1.190 138 P CA 0.305 63.179 63.100 -0.376 0.000 1.076 138 P CB 1.039 32.687 31.700 -0.087 0.000 1.454 139 K N 0.645 120.891 120.400 -0.256 0.000 2.099 139 K HA 0.252 4.605 4.320 0.054 0.000 0.203 139 K C 1.926 178.310 176.600 -0.360 0.000 1.047 139 K CA 1.402 57.576 56.287 -0.188 0.000 0.963 139 K CB -0.869 31.534 32.500 -0.162 0.000 0.759 139 K HN 0.018 nan 8.250 nan 0.000 0.451 140 A N 0.999 123.502 122.820 -0.527 0.000 2.132 140 A HA -0.001 4.352 4.320 0.054 0.000 0.213 140 A C -0.009 177.192 177.584 -0.639 0.000 1.154 140 A CA 0.337 52.014 52.037 -0.601 0.000 0.753 140 A CB -0.350 18.247 19.000 -0.671 0.000 0.826 140 A HN 0.348 nan 8.150 nan 0.000 0.469 141 H N -1.375 117.472 119.070 -0.371 0.000 2.587 141 H HA 0.523 5.112 4.556 0.055 0.000 0.325 141 H C 0.097 175.397 175.328 -0.046 0.000 1.012 141 H CA -0.776 55.167 56.048 -0.175 0.000 1.213 141 H CB 1.039 30.801 29.762 -0.001 0.000 1.431 141 H HN 0.272 nan 8.280 nan 0.000 0.492 142 H N 1.675 120.873 119.070 0.213 0.000 2.800 142 H HA 0.177 4.765 4.556 0.054 0.000 0.257 142 H C 0.011 175.426 175.328 0.145 0.000 0.967 142 H CA 0.268 56.415 56.048 0.166 0.000 1.192 142 H CB 1.004 30.829 29.762 0.104 0.000 1.441 142 H HN 0.261 nan 8.280 nan 0.000 0.461 143 V N 3.136 123.200 119.914 0.250 0.000 2.293 143 V HA 0.271 4.423 4.120 0.054 0.000 0.275 143 V C -0.361 175.817 176.094 0.140 0.000 1.021 143 V CA -0.375 62.029 62.300 0.174 0.000 0.815 143 V CB 0.928 32.846 31.823 0.158 0.000 1.025 143 V HN 0.042 nan 8.190 nan 0.000 0.448 144 I N 3.492 124.132 120.570 0.117 0.000 2.493 144 I HA 0.523 4.726 4.170 0.054 0.000 0.298 144 I C 0.302 176.451 176.117 0.055 0.000 0.998 144 I CA 0.011 61.356 61.300 0.076 0.000 1.137 144 I CB 2.191 40.229 38.000 0.065 0.000 1.310 144 I HN 0.532 nan 8.210 nan 0.000 0.445 145 S N 3.659 119.382 115.700 0.040 0.000 2.509 145 S HA 0.320 4.823 4.470 0.054 0.000 0.297 145 S C 0.340 174.962 174.600 0.037 0.000 1.118 145 S CA -0.605 57.628 58.200 0.054 0.000 1.074 145 S CB 0.721 63.953 63.200 0.055 0.000 1.038 145 S HN 0.750 nan 8.310 nan 0.000 0.498 146 N N 2.779 121.521 118.700 0.070 0.000 2.268 146 N HA 0.249 5.021 4.740 0.054 0.000 0.204 146 N C 0.669 176.265 175.510 0.143 0.000 1.124 146 N CA 0.483 53.555 53.050 0.036 0.000 0.838 146 N CB -0.126 38.314 38.487 -0.079 0.000 0.994 146 N HN 0.898 nan 8.380 nan 0.000 0.489 147 A N 0.447 123.355 122.820 0.147 0.000 6.082 147 A HA -0.244 4.108 4.320 0.054 0.000 0.269 147 A C 0.273 177.976 177.584 0.198 0.000 2.078 147 A CA 0.778 52.893 52.037 0.130 0.000 0.711 147 A CB -1.890 17.153 19.000 0.072 0.000 1.114 147 A HN 0.591 nan 8.150 nan 0.000 0.371 148 S N -1.313 114.450 115.700 0.104 0.000 2.713 148 S HA 0.488 4.991 4.470 0.054 0.000 0.283 148 S C 1.509 176.146 174.600 0.062 0.000 1.161 148 S CA 0.261 58.459 58.200 -0.005 0.000 0.999 148 S CB 0.879 64.062 63.200 -0.028 0.000 1.039 148 S HN 2.415 nan 8.310 nan 0.000 0.548 149 C N 0.108 119.351 119.300 -0.095 0.000 2.413 149 C HA -0.040 4.453 4.460 0.054 0.000 0.276 149 C C 2.523 177.541 174.990 0.046 0.000 1.248 149 C CA 1.326 60.436 59.018 0.153 0.000 1.742 149 C CB -2.330 25.514 27.740 0.173 0.000 2.017 149 C HN 0.902 nan 8.230 nan 0.000 0.481 150 T N 1.328 115.903 114.554 0.034 0.000 2.720 150 T HA -0.144 4.239 4.350 0.054 0.000 0.268 150 T C 1.844 176.418 174.700 -0.209 0.000 1.037 150 T CA 2.476 64.486 62.100 -0.151 0.000 1.144 150 T CB -0.762 68.145 68.868 0.066 0.000 0.864 150 T HN 0.716 nan 8.240 nan 0.000 0.444 151 T N 1.924 116.424 114.554 -0.090 0.000 2.821 151 T HA -0.060 4.323 4.350 0.054 0.000 0.267 151 T C 1.948 176.584 174.700 -0.106 0.000 1.046 151 T CA 1.118 63.162 62.100 -0.093 0.000 1.139 151 T CB -0.411 68.433 68.868 -0.041 0.000 0.871 151 T HN 0.372 nan 8.240 nan 0.000 0.454 152 N N 0.028 118.696 118.700 -0.053 0.000 2.309 152 N HA -0.030 4.742 4.740 0.054 0.000 0.182 152 N C 1.929 177.373 175.510 -0.111 0.000 1.018 152 N CA 0.574 53.602 53.050 -0.036 0.000 0.876 152 N CB -0.289 38.242 38.487 0.074 0.000 0.972 152 N HN 0.391 nan 8.380 nan 0.000 0.434 153 C N -0.446 118.697 119.300 -0.260 0.000 2.518 153 C HA 0.154 4.647 4.460 0.054 0.000 0.279 153 C C 2.431 177.321 174.990 -0.167 0.000 1.279 153 C CA 0.167 59.022 59.018 -0.273 0.000 1.703 153 C CB -1.078 26.183 27.740 -0.798 0.000 2.072 153 C HN 0.458 nan 8.230 nan 0.000 0.487 154 L N 2.278 123.306 121.223 -0.324 0.000 2.027 154 L HA 0.145 4.518 4.340 0.054 0.000 0.206 154 L C 2.658 179.117 176.870 -0.685 0.000 1.074 154 L CA 2.660 57.119 54.840 -0.635 0.000 0.745 154 L CB -1.195 40.630 42.059 -0.389 0.000 0.898 154 L HN 0.378 nan 8.230 nan 0.000 0.433 155 A N 0.211 122.819 122.820 -0.352 0.000 1.892 155 A HA -0.136 4.217 4.320 0.054 0.000 0.218 155 A C 0.127 177.580 177.584 -0.218 0.000 1.188 155 A CA 2.097 53.979 52.037 -0.258 0.000 0.631 155 A CB -2.183 16.724 19.000 -0.155 0.000 0.822 155 A HN 0.476 nan 8.150 nan 0.000 0.447 156 P HA -0.152 nan 4.420 nan 0.000 0.218 156 P C 1.341 178.664 177.300 0.038 0.000 1.148 156 P CA 1.436 64.518 63.100 -0.030 0.000 0.822 156 P CB -0.202 31.514 31.700 0.027 0.000 0.784 157 F N -1.982 117.972 119.950 0.007 0.000 2.619 157 F HA 0.464 5.023 4.527 0.053 0.000 0.293 157 F C 1.996 177.821 175.800 0.041 0.000 1.119 157 F CA 0.362 58.381 58.000 0.031 0.000 1.445 157 F CB -1.201 37.822 39.000 0.039 0.000 1.119 157 F HN -0.204 nan 8.300 nan 0.000 0.573 158 A N 1.515 124.110 122.820 -0.376 0.000 1.969 158 A HA -0.126 4.227 4.320 0.054 0.000 0.218 158 A C 2.385 179.964 177.584 -0.010 0.000 1.169 158 A CA 1.554 53.479 52.037 -0.186 0.000 0.635 158 A CB -0.749 18.070 19.000 -0.303 0.000 0.810 158 A HN 0.474 nan 8.150 nan 0.000 0.445 159 K N -0.010 120.374 120.400 -0.028 0.000 2.032 159 K HA -0.122 4.230 4.320 0.054 0.000 0.209 159 K C 1.792 178.428 176.600 0.060 0.000 1.048 159 K CA 1.853 58.155 56.287 0.024 0.000 0.927 159 K CB -0.301 32.196 32.500 -0.005 0.000 0.712 159 K HN 0.232 nan 8.250 nan 0.000 0.441 160 V N 1.964 121.922 119.914 0.073 0.000 2.295 160 V HA -0.249 3.904 4.120 0.054 0.000 0.246 160 V C 2.394 178.516 176.094 0.046 0.000 1.049 160 V CA 1.589 63.922 62.300 0.055 0.000 1.024 160 V CB -0.394 31.488 31.823 0.100 0.000 0.648 160 V HN 0.321 nan 8.190 nan 0.000 0.447 161 L N -0.621 120.706 121.223 0.173 0.000 2.046 161 L HA -0.221 4.152 4.340 0.054 0.000 0.208 161 L C 2.608 179.573 176.870 0.158 0.000 1.077 161 L CA 2.107 57.112 54.840 0.276 0.000 0.747 161 L CB -0.837 41.428 42.059 0.344 0.000 0.896 161 L HN 0.429 nan 8.230 nan 0.000 0.432 162 H N 0.396 119.494 119.070 0.046 0.000 2.293 162 H HA -0.153 4.435 4.556 0.054 0.000 0.300 162 H C 2.190 177.492 175.328 -0.043 0.000 1.082 162 H CA 1.918 57.973 56.048 0.012 0.000 1.308 162 H CB 0.117 29.877 29.762 -0.004 0.000 1.375 162 H HN 0.263 nan 8.280 nan 0.000 0.495 163 E N -0.185 119.941 120.200 -0.124 0.000 2.058 163 E HA -0.211 4.172 4.350 0.054 0.000 0.194 163 E C 2.258 178.679 176.600 -0.298 0.000 0.997 163 E CA 1.335 57.622 56.400 -0.189 0.000 0.801 163 E CB 0.045 29.688 29.700 -0.096 0.000 0.746 163 E HN 0.630 nan 8.360 nan 0.000 0.450 164 Q N -0.779 118.766 119.800 -0.425 0.000 2.096 164 Q HA -0.035 4.337 4.340 0.054 0.000 0.197 164 Q C 1.842 177.317 176.000 -0.875 0.000 0.964 164 Q CA 1.204 56.544 55.803 -0.772 0.000 0.838 164 Q CB 0.098 28.026 28.738 -1.349 0.000 0.906 164 Q HN 0.371 nan 8.270 nan 0.000 0.444 165 F N -0.707 119.208 119.950 -0.059 0.000 2.711 165 F HA 0.374 4.933 4.527 0.054 0.000 0.296 165 F C 0.850 176.605 175.800 -0.074 0.000 1.096 165 F CA 0.172 58.144 58.000 -0.046 0.000 1.280 165 F CB 0.765 39.762 39.000 -0.005 0.000 1.060 165 F HN 0.056 nan 8.300 nan 0.000 0.608 166 G N 2.643 111.423 108.800 -0.033 0.000 3.399 166 G HA2 -0.204 3.789 3.960 0.054 0.000 0.685 166 G HA3 -0.204 3.789 3.960 0.054 0.000 0.685 166 G C -0.795 174.191 174.900 0.144 0.000 0.952 166 G CA -0.892 44.130 45.100 -0.130 0.000 0.793 166 G HN 0.183 nan 8.290 nan 0.000 0.492 167 I N 2.857 123.653 120.570 0.376 0.000 2.342 167 I HA 0.199 4.401 4.170 0.054 0.000 0.291 167 I C 1.666 177.894 176.117 0.185 0.000 1.010 167 I CA -0.855 60.603 61.300 0.263 0.000 1.308 167 I CB 1.451 39.589 38.000 0.229 0.000 1.400 167 I HN 0.329 nan 8.210 nan 0.000 0.488 168 V N 6.187 126.169 119.914 0.113 0.000 2.426 168 V HA 0.064 4.217 4.120 0.054 0.000 0.242 168 V C 0.629 176.752 176.094 0.047 0.000 1.036 168 V CA 1.083 63.428 62.300 0.074 0.000 1.044 168 V CB -0.488 31.369 31.823 0.056 0.000 0.688 168 V HN 0.905 nan 8.190 nan 0.000 0.462 169 R N -1.178 119.348 120.500 0.042 0.000 2.728 169 R HA 0.644 5.016 4.340 0.054 0.000 0.274 169 R C -0.754 175.562 176.300 0.026 0.000 1.032 169 R CA -0.346 55.768 56.100 0.023 0.000 0.866 169 R CB 1.415 31.724 30.300 0.016 0.000 1.263 169 R HN 0.229 nan 8.270 nan 0.000 0.475 170 G N 1.029 109.838 108.800 0.015 0.000 2.579 170 G HA2 0.538 4.531 3.960 0.054 0.000 0.292 170 G HA3 0.538 4.531 3.960 0.054 0.000 0.292 170 G C -1.474 173.431 174.900 0.009 0.000 1.484 170 G CA -0.913 44.199 45.100 0.020 0.000 0.813 170 G HN 0.265 nan 8.290 nan 0.000 0.515 171 M N 1.193 120.802 119.600 0.014 0.000 2.395 171 M HA 0.550 5.063 4.480 0.054 0.000 0.307 171 M C -0.268 176.041 176.300 0.016 0.000 1.091 171 M CA -0.666 54.640 55.300 0.009 0.000 0.919 171 M CB 1.945 34.549 32.600 0.007 0.000 1.662 171 M HN 0.822 nan 8.290 nan 0.000 0.440 172 M N 0.787 120.395 119.600 0.013 0.000 2.602 172 M HA 0.840 5.353 4.480 0.054 0.000 0.312 172 M C -0.987 175.325 176.300 0.020 0.000 1.181 172 M CA -0.261 55.054 55.300 0.024 0.000 0.910 172 M CB 2.355 34.968 32.600 0.023 0.000 1.723 172 M HN 0.456 nan 8.290 nan 0.000 0.459 173 T N 0.786 115.357 114.554 0.028 0.000 2.881 173 T HA 0.504 4.887 4.350 0.054 0.000 0.290 173 T C -1.123 173.608 174.700 0.051 0.000 1.000 173 T CA -0.598 61.518 62.100 0.028 0.000 0.978 173 T CB 1.759 70.635 68.868 0.013 0.000 0.997 173 T HN 0.810 nan 8.240 nan 0.000 0.443 174 T N 2.681 117.283 114.554 0.079 0.000 2.772 174 T HA 0.518 4.901 4.350 0.054 0.000 0.288 174 T C -0.520 174.250 174.700 0.116 0.000 0.994 174 T CA -0.481 61.705 62.100 0.144 0.000 0.951 174 T CB 0.241 69.270 68.868 0.268 0.000 0.933 174 T HN 0.331 nan 8.240 nan 0.000 0.447 175 V N 7.712 127.664 119.914 0.064 0.000 2.334 175 V HA 0.367 4.520 4.120 0.054 0.000 0.267 175 V C 0.215 176.331 176.094 0.037 0.000 1.040 175 V CA -0.712 61.610 62.300 0.037 0.000 0.866 175 V CB 0.343 32.157 31.823 -0.015 0.000 1.019 175 V HN 0.816 nan 8.190 nan 0.000 0.468 176 H N 2.679 121.732 119.070 -0.028 0.000 2.569 176 H HA 0.480 5.067 4.556 0.052 0.000 0.357 176 H C -0.055 175.238 175.328 -0.060 0.000 1.153 176 H CA -0.419 55.593 56.048 -0.059 0.000 1.193 176 H CB 2.316 32.074 29.762 -0.007 0.000 1.602 176 H HN 0.575 nan 8.280 nan 0.000 0.523 177 S N 2.336 117.951 115.700 -0.143 0.000 2.584 177 S HA 0.032 4.534 4.470 0.054 0.000 0.270 177 S C -0.428 174.245 174.600 0.122 0.000 1.346 177 S CA -0.383 57.745 58.200 -0.120 0.000 1.018 177 S CB 0.004 63.038 63.200 -0.276 0.000 0.899 177 S HN 0.454 nan 8.310 nan 0.000 0.542 178 Y N 0.517 120.869 120.300 0.088 0.000 2.357 178 Y HA 0.561 5.109 4.550 -0.003 0.000 0.340 178 Y C 0.535 176.485 175.900 0.082 0.000 1.260 178 Y CA -1.003 57.143 58.100 0.076 0.000 1.425 178 Y CB -0.448 38.034 38.460 0.036 0.000 1.326 178 Y HN 0.607 nan 8.280 nan 0.000 0.580 179 T N -1.554 113.206 114.554 0.343 0.000 2.865 179 T HA 0.304 4.687 4.350 0.054 0.000 0.294 179 T C 0.199 175.002 174.700 0.171 0.000 1.119 179 T CA -1.066 61.170 62.100 0.226 0.000 1.007 179 T CB 1.231 70.182 68.868 0.140 0.000 1.225 179 T HN 0.585 nan 8.240 nan 0.000 0.515 180 N N 0.425 119.200 118.700 0.125 0.000 2.635 180 N HA -0.064 4.708 4.740 0.054 0.000 0.191 180 N C 0.952 176.505 175.510 0.071 0.000 1.155 180 N CA 0.761 53.861 53.050 0.084 0.000 0.927 180 N CB -0.360 38.169 38.487 0.070 0.000 0.976 180 N HN 0.776 nan 8.380 nan 0.000 0.448 181 D N -0.250 120.200 120.400 0.085 0.000 2.363 181 D HA 0.007 4.679 4.640 0.054 0.000 0.220 181 D C 0.541 176.953 176.300 0.186 0.000 0.994 181 D CA 0.476 54.547 54.000 0.118 0.000 0.890 181 D CB 0.471 41.335 40.800 0.107 0.000 0.906 181 D HN 0.279 nan 8.370 nan 0.000 0.530 182 Q N -0.463 119.400 119.800 0.104 0.000 2.239 182 Q HA 0.478 4.851 4.340 0.054 0.000 0.193 182 Q C -0.247 175.782 176.000 0.048 0.000 1.004 182 Q CA -0.810 55.025 55.803 0.053 0.000 1.040 182 Q CB 1.019 29.759 28.738 0.002 0.000 1.149 182 Q HN -0.074 nan 8.270 nan 0.000 0.535 183 R N 0.353 120.852 120.500 -0.002 0.000 2.750 183 R HA 0.381 4.754 4.340 0.054 0.000 0.281 183 R C 0.941 177.200 176.300 -0.068 0.000 0.972 183 R CA -0.402 55.693 56.100 -0.008 0.000 0.912 183 R CB 0.887 31.198 30.300 0.018 0.000 1.187 183 R HN 0.665 nan 8.270 nan 0.000 0.464 184 I N 0.898 121.428 120.570 -0.066 0.000 2.163 184 I HA -0.108 4.095 4.170 0.054 0.000 0.240 184 I C 0.501 176.577 176.117 -0.068 0.000 1.081 184 I CA 1.479 62.726 61.300 -0.089 0.000 1.353 184 I CB 0.139 38.100 38.000 -0.066 0.000 1.054 184 I HN 0.192 nan 8.210 nan 0.000 0.407 185 L N 0.702 121.900 121.223 -0.041 0.000 2.439 185 L HA 0.271 4.644 4.340 0.054 0.000 0.270 185 L C -1.263 175.596 176.870 -0.018 0.000 0.972 185 L CA -0.974 53.848 54.840 -0.030 0.000 0.836 185 L CB 1.786 43.831 42.059 -0.024 0.000 1.255 185 L HN 0.020 nan 8.230 nan 0.000 0.404 186 D N 4.049 124.440 120.400 -0.016 0.000 8.176 186 D HA -0.159 4.514 4.640 0.054 0.000 0.129 186 D C -0.683 175.618 176.300 0.002 0.000 1.240 186 D CA 1.380 55.376 54.000 -0.007 0.000 0.870 186 D CB -0.108 40.688 40.800 -0.008 0.000 1.709 186 D HN 0.245 nan 8.370 nan 0.000 0.979 187 L N 2.420 123.651 121.223 0.013 0.000 2.350 187 L HA 0.472 4.845 4.340 0.054 0.000 0.260 187 L C -2.014 174.882 176.870 0.043 0.000 1.015 187 L CA -2.206 52.647 54.840 0.021 0.000 0.821 187 L CB 2.272 44.343 42.059 0.019 0.000 1.370 187 L HN 0.057 nan 8.230 nan 0.000 0.416 191 K N 0.727 121.228 120.400 0.170 0.000 2.063 191 K HA -0.101 4.252 4.320 0.054 0.000 0.208 191 K C 0.423 177.132 176.600 0.182 0.000 1.048 191 K CA 1.150 57.517 56.287 0.134 0.000 0.928 191 K CB -0.117 32.433 32.500 0.083 0.000 0.713 191 K HN 0.423 nan 8.250 nan 0.000 0.442 192 D N 0.855 121.451 120.400 0.326 0.000 2.347 192 D HA 0.073 4.746 4.640 0.054 0.000 0.235 192 D C 1.060 177.347 176.300 -0.022 0.000 1.149 192 D CA -0.088 53.947 54.000 0.058 0.000 0.850 192 D CB 0.716 41.485 40.800 -0.052 0.000 1.061 192 D HN -0.090 nan 8.370 nan 0.000 0.487 193 L N 3.609 124.829 121.223 -0.005 0.000 2.353 193 L HA -0.117 4.256 4.340 0.054 0.000 0.220 193 L C 2.335 179.174 176.870 -0.051 0.000 1.133 193 L CA 0.616 55.449 54.840 -0.013 0.000 0.798 193 L CB -0.143 41.915 42.059 -0.000 0.000 0.922 193 L HN 0.303 nan 8.230 nan 0.000 0.445 194 R N 0.344 120.795 120.500 -0.080 0.000 2.075 194 R HA -0.012 4.361 4.340 0.054 0.000 0.226 194 R C 2.081 178.296 176.300 -0.140 0.000 1.114 194 R CA 0.767 56.816 56.100 -0.086 0.000 0.972 194 R CB -0.319 29.939 30.300 -0.071 0.000 0.869 194 R HN 0.401 nan 8.270 nan 0.000 0.437 195 R N 0.822 121.159 120.500 -0.272 0.000 2.307 195 R HA 0.129 4.501 4.340 0.054 0.000 0.199 195 R C 1.889 177.982 176.300 -0.344 0.000 1.000 195 R CA 0.646 56.499 56.100 -0.412 0.000 1.023 195 R CB -0.093 29.773 30.300 -0.723 0.000 0.908 195 R HN 0.131 nan 8.270 nan 0.000 0.473 196 A N 1.400 124.111 122.820 -0.183 0.000 2.066 196 A HA -0.029 4.323 4.320 0.054 0.000 0.218 196 A C 0.744 178.313 177.584 -0.025 0.000 1.157 196 A CA 0.566 52.592 52.037 -0.018 0.000 0.670 196 A CB 0.048 19.061 19.000 0.021 0.000 0.804 196 A HN 0.028 nan 8.150 nan 0.000 0.453 197 R N -0.072 120.396 120.500 -0.053 0.000 2.459 197 R HA 0.474 4.846 4.340 0.054 0.000 0.281 197 R C 0.264 176.537 176.300 -0.045 0.000 1.050 197 R CA 0.159 56.236 56.100 -0.039 0.000 1.055 197 R CB -0.064 30.215 30.300 -0.035 0.000 1.045 197 R HN 0.225 nan 8.270 nan 0.000 0.495 198 A N 2.068 124.864 122.820 -0.040 0.000 2.567 198 A HA 0.058 4.410 4.320 0.054 0.000 0.263 198 A C 1.473 179.016 177.584 -0.069 0.000 1.030 198 A CA 0.864 52.868 52.037 -0.054 0.000 0.833 198 A CB -0.253 18.722 19.000 -0.041 0.000 0.924 198 A HN 0.871 nan 8.150 nan 0.000 0.518 199 A N 3.284 126.031 122.820 -0.122 0.000 1.933 199 A HA 0.158 4.511 4.320 0.054 0.000 0.218 199 A C 2.114 179.641 177.584 -0.095 0.000 1.175 199 A CA 1.918 53.868 52.037 -0.145 0.000 0.628 199 A CB -0.426 18.374 19.000 -0.334 0.000 0.814 199 A HN 1.845 nan 8.150 nan 0.000 0.444 200 A N -1.337 121.400 122.820 -0.139 0.000 2.307 200 A HA 0.240 4.593 4.320 0.054 0.000 0.218 200 A C 1.517 179.116 177.584 0.026 0.000 1.228 200 A CA 0.517 52.552 52.037 -0.003 0.000 0.857 200 A CB -0.066 18.913 19.000 -0.035 0.000 0.897 200 A HN 0.369 nan 8.150 nan 0.000 0.495 201 E N -0.467 119.735 120.200 0.003 0.000 2.413 201 E HA 0.182 4.565 4.350 0.054 0.000 0.203 201 E C -0.093 176.515 176.600 0.015 0.000 0.957 201 E CA 0.457 56.861 56.400 0.006 0.000 0.950 201 E CB 0.581 30.276 29.700 -0.008 0.000 0.957 201 E HN 0.403 nan 8.360 nan 0.000 0.497 202 S N -0.202 115.510 115.700 0.018 0.000 2.697 202 S HA 0.524 5.027 4.470 0.054 0.000 0.289 202 S C -0.183 174.435 174.600 0.031 0.000 1.149 202 S CA -0.695 57.516 58.200 0.019 0.000 0.850 202 S CB 1.692 64.896 63.200 0.005 0.000 1.151 202 S HN -0.014 nan 8.310 nan 0.000 0.491 203 I N 1.941 122.525 120.570 0.023 0.000 2.337 203 I HA 0.326 4.528 4.170 0.054 0.000 0.291 203 I C -0.847 175.278 176.117 0.014 0.000 1.046 203 I CA 0.186 61.501 61.300 0.024 0.000 1.324 203 I CB 0.171 38.182 38.000 0.018 0.000 1.409 203 I HN 0.353 nan 8.210 nan 0.000 0.494 204 I N 8.933 129.513 120.570 0.016 0.000 2.420 204 I HA 0.307 4.510 4.170 0.054 0.000 0.282 204 I C -2.378 173.736 176.117 -0.006 0.000 1.019 204 I CA -2.095 59.203 61.300 -0.002 0.000 1.130 204 I CB 1.476 39.470 38.000 -0.009 0.000 1.262 204 I HN 0.257 nan 8.210 nan 0.000 0.454 205 P HA 0.169 nan 4.420 nan 0.000 0.271 205 P C -0.329 176.957 177.300 -0.024 0.000 1.216 205 P CA 0.081 63.175 63.100 -0.010 0.000 0.771 205 P CB 1.129 32.824 31.700 -0.008 0.000 0.864 206 T N 0.445 114.984 114.554 -0.024 0.000 2.821 206 T HA 0.541 4.924 4.350 0.054 0.000 0.306 206 T C -0.703 173.980 174.700 -0.030 0.000 1.313 206 T CA -0.474 61.603 62.100 -0.038 0.000 1.012 206 T CB 0.823 69.655 68.868 -0.060 0.000 1.298 206 T HN 0.440 nan 8.240 nan 0.000 0.502 207 T N 0.178 114.715 114.554 -0.029 0.000 2.849 207 T HA 0.648 5.030 4.350 0.054 0.000 0.284 207 T C 0.054 174.738 174.700 -0.026 0.000 1.004 207 T CA -0.513 61.575 62.100 -0.021 0.000 1.021 207 T CB 1.347 70.206 68.868 -0.015 0.000 1.013 207 T HN 0.679 nan 8.240 nan 0.000 0.527 208 T N -0.774 113.768 114.554 -0.020 0.000 2.916 208 T HA 0.606 4.989 4.350 0.054 0.000 0.305 208 T C 0.907 175.596 174.700 -0.019 0.000 1.119 208 T CA -0.152 61.934 62.100 -0.024 0.000 1.008 208 T CB 1.262 70.119 68.868 -0.018 0.000 1.129 208 T HN 0.885 nan 8.240 nan 0.000 0.480 209 G N 1.157 109.945 108.800 -0.020 0.000 3.126 209 G HA2 0.395 4.387 3.960 0.054 0.000 0.224 209 G HA3 0.395 4.387 3.960 0.054 0.000 0.224 209 G C 1.548 176.434 174.900 -0.023 0.000 1.142 209 G CA 0.639 45.728 45.100 -0.018 0.000 0.759 209 G HN 0.951 nan 8.290 nan 0.000 0.550 210 A N 1.240 124.045 122.820 -0.025 0.000 1.986 210 A HA 0.141 4.493 4.320 0.054 0.000 0.220 210 A C 2.671 180.225 177.584 -0.050 0.000 1.171 210 A CA 2.335 54.351 52.037 -0.035 0.000 0.640 210 A CB -0.469 18.512 19.000 -0.031 0.000 0.811 210 A HN 0.682 nan 8.150 nan 0.000 0.451 211 A N -0.911 121.883 122.820 -0.044 0.000 1.930 211 A HA 0.004 4.357 4.320 0.054 0.000 0.215 211 A C 2.080 179.631 177.584 -0.054 0.000 1.176 211 A CA 1.724 53.728 52.037 -0.056 0.000 0.632 211 A CB -0.293 18.682 19.000 -0.041 0.000 0.819 211 A HN 0.467 nan 8.150 nan 0.000 0.445 212 K N -0.029 120.347 120.400 -0.040 0.000 2.026 212 K HA 0.010 4.363 4.320 0.054 0.000 0.208 212 K C 2.051 178.627 176.600 -0.040 0.000 1.048 212 K CA 1.205 57.471 56.287 -0.036 0.000 0.929 212 K CB -0.352 32.133 32.500 -0.025 0.000 0.713 212 K HN 0.381 nan 8.250 nan 0.000 0.439 213 A N 0.503 123.300 122.820 -0.037 0.000 2.194 213 A HA -0.125 4.228 4.320 0.054 0.000 0.220 213 A C 2.073 179.626 177.584 -0.051 0.000 1.162 213 A CA 1.256 53.271 52.037 -0.036 0.000 0.674 213 A CB -0.621 18.362 19.000 -0.027 0.000 0.789 213 A HN 0.122 nan 8.150 nan 0.000 0.470 214 V N -0.516 119.356 119.914 -0.070 0.000 2.515 214 V HA -0.240 3.913 4.120 0.054 0.000 0.250 214 V C 2.957 179.001 176.094 -0.083 0.000 1.058 214 V CA 1.670 63.916 62.300 -0.091 0.000 1.064 214 V CB -0.994 30.756 31.823 -0.122 0.000 0.675 214 V HN 0.628 nan 8.190 nan 0.000 0.461 215 A N -0.030 122.747 122.820 -0.072 0.000 2.019 215 A HA -0.141 4.212 4.320 0.054 0.000 0.219 215 A C 2.132 179.684 177.584 -0.053 0.000 1.164 215 A CA 1.523 53.520 52.037 -0.067 0.000 0.644 215 A CB -0.483 18.483 19.000 -0.056 0.000 0.805 215 A HN 0.557 nan 8.150 nan 0.000 0.449 216 L N -0.404 120.792 121.223 -0.045 0.000 2.201 216 L HA -0.116 4.257 4.340 0.054 0.000 0.212 216 L C 2.282 179.126 176.870 -0.043 0.000 1.105 216 L CA 1.362 56.179 54.840 -0.038 0.000 0.775 216 L CB -0.445 41.596 42.059 -0.030 0.000 0.913 216 L HN 0.457 nan 8.230 nan 0.000 0.440 217 V N -4.443 115.440 119.914 -0.053 0.000 3.621 217 V HA 0.223 4.376 4.120 0.054 0.000 0.263 217 V C 0.852 176.912 176.094 -0.058 0.000 1.272 217 V CA -0.013 62.255 62.300 -0.055 0.000 1.080 217 V CB 0.388 32.174 31.823 -0.060 0.000 0.816 217 V HN 0.197 nan 8.190 nan 0.000 0.451 218 L N 1.353 122.535 121.223 -0.069 0.000 2.470 218 L HA 0.456 4.828 4.340 0.054 0.000 0.253 218 L C -1.951 174.866 176.870 -0.088 0.000 1.163 218 L CA -1.407 53.385 54.840 -0.079 0.000 0.932 218 L CB 2.164 44.159 42.059 -0.106 0.000 1.213 218 L HN 0.036 nan 8.230 nan 0.000 0.485 219 P HA -0.197 nan 4.420 nan 0.000 0.216 219 P C 0.879 178.138 177.300 -0.069 0.000 1.150 219 P CA 1.200 64.268 63.100 -0.053 0.000 0.843 219 P CB 0.382 32.064 31.700 -0.030 0.000 0.787 220 E N -0.586 119.562 120.200 -0.087 0.000 2.204 220 E HA -0.110 4.273 4.350 0.054 0.000 0.195 220 E C 1.648 178.129 176.600 -0.198 0.000 0.990 220 E CA 0.824 57.157 56.400 -0.113 0.000 0.821 220 E CB -1.137 28.505 29.700 -0.096 0.000 0.750 220 E HN 0.322 nan 8.360 nan 0.000 0.477 221 L N 0.430 121.516 121.223 -0.229 0.000 2.612 221 L HA 0.099 4.471 4.340 0.054 0.000 0.230 221 L C 0.961 177.760 176.870 -0.119 0.000 1.140 221 L CA -0.175 54.537 54.840 -0.213 0.000 0.896 221 L CB -0.194 41.723 42.059 -0.236 0.000 1.065 221 L HN -0.034 nan 8.230 nan 0.000 0.447 222 K N 0.929 121.276 120.400 -0.088 0.000 2.484 222 K HA 0.108 4.461 4.320 0.054 0.000 0.280 222 K C 1.258 177.830 176.600 -0.046 0.000 1.013 222 K CA 0.910 57.162 56.287 -0.058 0.000 1.029 222 K CB 0.384 32.859 32.500 -0.042 0.000 0.902 222 K HN 0.220 nan 8.250 nan 0.000 0.481 223 G N 3.525 112.303 108.800 -0.038 0.000 2.189 223 G HA2 -0.335 3.657 3.960 0.054 0.000 0.267 223 G HA3 -0.335 3.657 3.960 0.054 0.000 0.267 223 G C 0.682 175.566 174.900 -0.027 0.000 0.975 223 G CA 0.890 45.974 45.100 -0.027 0.000 0.644 223 G HN 0.754 nan 8.290 nan 0.000 0.537 224 K N -0.710 119.667 120.400 -0.038 0.000 2.323 224 K HA 0.380 4.733 4.320 0.054 0.000 0.197 224 K C 0.916 177.500 176.600 -0.027 0.000 1.043 224 K CA 0.390 56.659 56.287 -0.030 0.000 0.997 224 K CB 0.252 32.727 32.500 -0.042 0.000 0.807 224 K HN 0.424 nan 8.250 nan 0.000 0.497 225 L N 0.619 121.820 121.223 -0.036 0.000 2.354 225 L HA 0.421 4.794 4.340 0.054 0.000 0.269 225 L C -0.459 176.395 176.870 -0.027 0.000 1.005 225 L CA -1.099 53.722 54.840 -0.032 0.000 0.819 225 L CB 1.488 43.517 42.059 -0.050 0.000 1.311 225 L HN -0.070 nan 8.230 nan 0.000 0.423 226 N N -0.066 118.622 118.700 -0.019 0.000 2.853 226 N HA 0.852 5.625 4.740 0.054 0.000 0.258 226 N C -1.091 174.413 175.510 -0.011 0.000 1.444 226 N CA -0.033 53.007 53.050 -0.016 0.000 0.837 226 N CB 2.783 41.263 38.487 -0.012 0.000 1.489 226 N HN 0.816 nan 8.380 nan 0.000 0.529 227 G N -0.522 108.273 108.800 -0.009 0.000 2.430 227 G HA2 0.552 4.545 3.960 0.054 0.000 0.300 227 G HA3 0.552 4.545 3.960 0.054 0.000 0.300 227 G C -1.438 173.461 174.900 -0.002 0.000 1.330 227 G CA -0.421 44.678 45.100 -0.003 0.000 0.813 227 G HN 0.687 nan 8.290 nan 0.000 0.487 228 M N -1.255 118.348 119.600 0.004 0.000 2.779 228 M HA 0.926 5.439 4.480 0.054 0.000 0.277 228 M C -0.767 175.540 176.300 0.012 0.000 1.284 228 M CA -1.129 54.172 55.300 0.002 0.000 0.801 228 M CB 1.882 34.482 32.600 0.000 0.000 1.712 228 M HN 1.544 nan 8.290 nan 0.000 0.453 229 A N 1.105 123.928 122.820 0.005 0.000 2.423 229 A HA 0.928 5.281 4.320 0.054 0.000 0.304 229 A C -1.331 176.263 177.584 0.017 0.000 1.104 229 A CA -0.902 51.146 52.037 0.019 0.000 0.757 229 A CB 2.182 21.177 19.000 -0.009 0.000 1.313 229 A HN 0.940 nan 8.150 nan 0.000 0.423 230 M N 2.366 121.989 119.600 0.038 0.000 2.106 230 M HA 0.339 4.852 4.480 0.054 0.000 0.288 230 M C -0.647 175.689 176.300 0.059 0.000 0.941 230 M CA -0.483 54.836 55.300 0.033 0.000 0.934 230 M CB 1.598 34.213 32.600 0.026 0.000 1.551 230 M HN 0.639 nan 8.290 nan 0.000 0.437 231 R N 2.277 122.807 120.500 0.051 0.000 2.357 231 R HA 0.680 5.052 4.340 0.054 0.000 0.296 231 R C -0.450 175.901 176.300 0.086 0.000 1.052 231 R CA -0.340 55.813 56.100 0.088 0.000 0.988 231 R CB 1.311 31.655 30.300 0.075 0.000 1.025 231 R HN 0.611 nan 8.270 nan 0.000 0.469 232 V N -0.292 119.685 119.914 0.104 0.000 3.141 232 V HA 0.547 4.699 4.120 0.054 0.000 0.312 232 V C -2.514 173.666 176.094 0.144 0.000 1.157 232 V CA -2.610 59.746 62.300 0.093 0.000 1.041 232 V CB 2.434 34.288 31.823 0.051 0.000 1.071 232 V HN 0.462 nan 8.190 nan 0.000 0.441 233 P HA 0.225 nan 4.420 nan 0.000 0.232 233 P C -0.242 177.110 177.300 0.086 0.000 1.738 233 P CA 0.445 63.679 63.100 0.224 0.000 0.948 233 P CB -0.865 30.933 31.700 0.164 0.000 1.943 234 T N -3.210 111.264 114.554 -0.132 0.000 2.893 234 T HA 0.470 4.853 4.350 0.054 0.000 0.291 234 T C -2.378 171.874 174.700 -0.747 0.000 1.028 234 T CA -2.398 59.531 62.100 -0.284 0.000 0.995 234 T CB 2.601 71.374 68.868 -0.158 0.000 1.051 234 T HN -0.148 nan 8.240 nan 0.000 0.470 235 P HA 0.185 nan 4.420 nan 0.000 0.245 235 P C -0.181 176.872 177.300 -0.412 0.000 1.203 235 P CA 0.291 62.943 63.100 -0.747 0.000 0.792 235 P CB 0.157 31.670 31.700 -0.312 0.000 0.997 236 N N -1.208 117.309 118.700 -0.305 0.000 2.935 236 N HA 0.325 5.098 4.740 0.054 0.000 0.248 236 N C -1.927 173.469 175.510 -0.191 0.000 1.276 236 N CA -0.270 52.657 53.050 -0.205 0.000 0.906 236 N CB 1.123 39.522 38.487 -0.147 0.000 1.564 236 N HN -0.273 nan 8.380 nan 0.000 0.500 237 V N 0.211 120.000 119.914 -0.209 0.000 3.231 237 V HA -0.030 4.123 4.120 0.054 0.000 0.466 237 V C -0.787 175.114 176.094 -0.322 0.000 0.682 237 V CA 0.048 62.231 62.300 -0.196 0.000 2.006 237 V CB -1.258 30.535 31.823 -0.050 0.000 2.469 237 V HN 0.819 nan 8.190 nan 0.000 0.497 238 S N 2.167 117.539 115.700 -0.547 0.000 2.661 238 S HA 0.929 5.431 4.470 0.054 0.000 0.285 238 S C -0.700 173.608 174.600 -0.485 0.000 1.138 238 S CA -0.324 57.444 58.200 -0.720 0.000 0.855 238 S CB 2.583 64.918 63.200 -1.441 0.000 1.136 238 S HN 1.665 nan 8.310 nan 0.000 0.484 239 V N 1.542 121.304 119.914 -0.253 0.000 2.808 239 V HA 0.628 4.781 4.120 0.054 0.000 0.308 239 V C -1.392 174.733 176.094 0.053 0.000 1.099 239 V CA -0.449 61.755 62.300 -0.160 0.000 0.920 239 V CB 1.880 33.317 31.823 -0.643 0.000 1.014 239 V HN 0.688 nan 8.190 nan 0.000 0.425 240 V N 5.138 125.124 119.914 0.121 0.000 2.439 240 V HA 0.480 4.633 4.120 0.054 0.000 0.282 240 V C -0.484 175.611 176.094 0.002 0.000 1.039 240 V CA -0.311 62.063 62.300 0.123 0.000 0.913 240 V CB 1.814 33.753 31.823 0.193 0.000 0.983 240 V HN 0.964 nan 8.190 nan 0.000 0.460 241 D N 4.628 125.035 120.400 0.011 0.000 2.460 241 D HA 0.357 5.030 4.640 0.054 0.000 0.232 241 D C -0.879 175.446 176.300 0.043 0.000 1.079 241 D CA -0.381 53.605 54.000 -0.024 0.000 0.864 241 D CB 1.373 42.142 40.800 -0.051 0.000 1.048 241 D HN 0.340 nan 8.370 nan 0.000 0.523 242 L N 4.415 125.694 121.223 0.093 0.000 2.295 242 L HA 0.568 4.941 4.340 0.054 0.000 0.285 242 L C -1.388 175.528 176.870 0.076 0.000 1.035 242 L CA -0.564 54.354 54.840 0.130 0.000 0.806 242 L CB 1.679 43.917 42.059 0.299 0.000 1.214 242 L HN 0.190 nan 8.230 nan 0.000 0.426 243 V N 5.597 125.542 119.914 0.051 0.000 2.378 243 V HA 0.869 5.022 4.120 0.054 0.000 0.288 243 V C 0.076 176.193 176.094 0.039 0.000 1.016 243 V CA -0.087 62.232 62.300 0.032 0.000 0.840 243 V CB 0.867 32.699 31.823 0.014 0.000 0.994 243 V HN 1.009 nan 8.190 nan 0.000 0.431 244 A N 4.084 126.931 122.820 0.045 0.000 2.435 244 A HA 0.818 5.170 4.320 0.054 0.000 0.304 244 A C -0.584 177.022 177.584 0.037 0.000 1.064 244 A CA -0.693 51.373 52.037 0.049 0.000 0.727 244 A CB 1.507 20.555 19.000 0.079 0.000 1.284 244 A HN 0.607 nan 8.150 nan 0.000 0.415 245 E N 1.210 121.432 120.200 0.037 0.000 2.194 245 E HA 0.389 4.772 4.350 0.054 0.000 0.284 245 E C -0.976 175.654 176.600 0.050 0.000 1.035 245 E CA -0.260 56.158 56.400 0.031 0.000 0.836 245 E CB 1.221 30.937 29.700 0.027 0.000 1.070 245 E HN 0.418 nan 8.360 nan 0.000 0.401 246 L N 2.561 123.811 121.223 0.045 0.000 2.358 246 L HA 0.184 4.557 4.340 0.054 0.000 0.268 246 L C 1.693 178.601 176.870 0.063 0.000 1.032 246 L CA 0.051 54.936 54.840 0.074 0.000 0.805 246 L CB 0.691 42.786 42.059 0.060 0.000 1.253 246 L HN 0.501 nan 8.230 nan 0.000 0.452 247 E N 0.379 120.630 120.200 0.085 0.000 2.060 247 E HA -0.010 4.373 4.350 0.054 0.000 0.189 247 E C -0.157 176.478 176.600 0.058 0.000 0.974 247 E CA 0.620 57.057 56.400 0.062 0.000 0.808 247 E CB 0.157 29.887 29.700 0.050 0.000 0.768 247 E HN 0.453 nan 8.360 nan 0.000 0.453 248 K N 1.325 121.779 120.400 0.090 0.000 2.090 248 K HA 0.191 4.543 4.320 0.054 0.000 0.250 248 K C 0.174 176.796 176.600 0.036 0.000 1.004 248 K CA -0.406 55.933 56.287 0.087 0.000 0.919 248 K CB 0.937 33.541 32.500 0.175 0.000 1.045 248 K HN -0.120 nan 8.250 nan 0.000 0.471 249 E N 1.955 122.166 120.200 0.018 0.000 2.259 249 E HA 0.146 4.529 4.350 0.054 0.000 0.281 249 E C -0.464 176.100 176.600 -0.060 0.000 1.037 249 E CA -0.198 56.190 56.400 -0.021 0.000 0.854 249 E CB 1.323 31.018 29.700 -0.009 0.000 1.051 249 E HN 0.417 nan 8.360 nan 0.000 0.409 250 V N 0.051 119.886 119.914 -0.131 0.000 3.155 250 V HA 0.768 4.921 4.120 0.054 0.000 0.313 250 V C -0.052 175.955 176.094 -0.145 0.000 1.162 250 V CA -0.900 61.271 62.300 -0.216 0.000 1.048 250 V CB 1.792 33.297 31.823 -0.529 0.000 1.092 250 V HN 0.687 nan 8.190 nan 0.000 0.447 251 T N -2.102 112.368 114.554 -0.141 0.000 2.908 251 T HA 0.576 4.958 4.350 0.054 0.000 0.290 251 T C 0.735 175.376 174.700 -0.099 0.000 1.034 251 T CA -0.048 61.999 62.100 -0.088 0.000 1.010 251 T CB 1.584 70.425 68.868 -0.045 0.000 1.068 251 T HN 0.683 nan 8.240 nan 0.000 0.481 252 V N 1.853 121.730 119.914 -0.063 0.000 2.332 252 V HA -0.164 3.989 4.120 0.054 0.000 0.248 252 V C 2.584 178.669 176.094 -0.015 0.000 1.055 252 V CA 2.364 64.638 62.300 -0.043 0.000 1.038 252 V CB -1.009 30.800 31.823 -0.024 0.000 0.651 252 V HN 0.956 nan 8.190 nan 0.000 0.450 253 E N -0.077 120.120 120.200 -0.005 0.000 2.077 253 E HA -0.216 4.167 4.350 0.054 0.000 0.193 253 E C 2.159 178.774 176.600 0.025 0.000 0.989 253 E CA 1.421 57.833 56.400 0.019 0.000 0.800 253 E CB -0.245 29.465 29.700 0.016 0.000 0.746 253 E HN 0.662 nan 8.360 nan 0.000 0.452 254 E N 0.219 120.424 120.200 0.007 0.000 2.031 254 E HA -0.156 4.227 4.350 0.054 0.000 0.193 254 E C 2.156 178.819 176.600 0.104 0.000 0.994 254 E CA 1.363 57.792 56.400 0.049 0.000 0.800 254 E CB -0.030 29.677 29.700 0.011 0.000 0.752 254 E HN 0.069 nan 8.360 nan 0.000 0.447 255 V N 1.670 121.562 119.914 -0.037 0.000 2.287 255 V HA -0.314 3.839 4.120 0.054 0.000 0.248 255 V C 1.846 178.013 176.094 0.121 0.000 1.053 255 V CA 2.051 64.360 62.300 0.014 0.000 1.027 255 V CB -0.682 31.064 31.823 -0.129 0.000 0.646 255 V HN 0.303 nan 8.190 nan 0.000 0.447 256 N N -0.081 118.676 118.700 0.095 0.000 2.166 256 N HA -0.124 4.649 4.740 0.054 0.000 0.186 256 N C 1.895 177.415 175.510 0.017 0.000 1.019 256 N CA 1.092 54.235 53.050 0.156 0.000 0.856 256 N CB -0.216 38.400 38.487 0.215 0.000 0.993 256 N HN 0.503 nan 8.380 nan 0.000 0.426 257 A N 1.071 123.898 122.820 0.011 0.000 1.930 257 A HA 0.050 4.403 4.320 0.054 0.000 0.217 257 A C 2.291 179.841 177.584 -0.057 0.000 1.175 257 A CA 1.445 53.446 52.037 -0.060 0.000 0.627 257 A CB -0.628 18.369 19.000 -0.006 0.000 0.815 257 A HN 0.340 nan 8.150 nan 0.000 0.443 258 A N 0.075 122.925 122.820 0.050 0.000 1.858 258 A HA -0.072 4.280 4.320 0.054 0.000 0.216 258 A C 2.163 179.758 177.584 0.018 0.000 1.190 258 A CA 1.552 53.626 52.037 0.061 0.000 0.617 258 A CB -0.697 18.418 19.000 0.192 0.000 0.827 258 A HN 0.467 nan 8.150 nan 0.000 0.443 259 L N -0.547 120.704 121.223 0.047 0.000 2.046 259 L HA -0.212 4.161 4.340 0.054 0.000 0.208 259 L C 2.691 179.505 176.870 -0.093 0.000 1.077 259 L CA 1.935 56.806 54.840 0.052 0.000 0.747 259 L CB -0.480 41.676 42.059 0.161 0.000 0.896 259 L HN 0.445 nan 8.230 nan 0.000 0.432 260 K N 0.531 120.679 120.400 -0.421 0.000 2.057 260 K HA -0.192 4.161 4.320 0.054 0.000 0.207 260 K C 2.148 178.587 176.600 -0.268 0.000 1.049 260 K CA 1.411 57.288 56.287 -0.683 0.000 0.931 260 K CB -0.069 31.723 32.500 -1.179 0.000 0.714 260 K HN 0.268 nan 8.250 nan 0.000 0.440 261 A N 1.228 123.941 122.820 -0.178 0.000 1.883 261 A HA -0.142 4.211 4.320 0.054 0.000 0.217 261 A C 2.355 179.907 177.584 -0.052 0.000 1.186 261 A CA 2.098 54.080 52.037 -0.092 0.000 0.624 261 A CB -0.797 18.162 19.000 -0.067 0.000 0.822 261 A HN 0.487 nan 8.150 nan 0.000 0.444 262 A N -0.198 122.601 122.820 -0.036 0.000 1.877 262 A HA 0.150 4.503 4.320 0.054 0.000 0.216 262 A C 2.508 180.100 177.584 0.014 0.000 1.186 262 A CA 2.163 54.199 52.037 -0.001 0.000 0.620 262 A CB -1.077 17.936 19.000 0.021 0.000 0.822 262 A HN 1.154 nan 8.150 nan 0.000 0.443 263 A N -0.691 122.143 122.820 0.023 0.000 2.019 263 A HA -0.154 4.198 4.320 0.054 0.000 0.219 263 A C 1.873 179.479 177.584 0.037 0.000 1.164 263 A CA 1.741 53.811 52.037 0.055 0.000 0.644 263 A CB -0.376 18.693 19.000 0.116 0.000 0.805 263 A HN 0.644 nan 8.150 nan 0.000 0.449 264 E N -1.472 118.732 120.200 0.006 0.000 2.447 264 E HA 0.164 4.547 4.350 0.054 0.000 0.195 264 E C 1.485 178.086 176.600 0.002 0.000 1.028 264 E CA 0.277 56.680 56.400 0.004 0.000 0.876 264 E CB 0.256 29.945 29.700 -0.018 0.000 0.885 264 E HN 0.586 nan 8.360 nan 0.000 0.500 265 G N 0.700 109.500 108.800 -0.001 0.000 2.887 265 G HA2 -0.089 3.904 3.960 0.054 0.000 0.210 265 G HA3 -0.089 3.904 3.960 0.054 0.000 0.210 265 G C 0.971 175.873 174.900 0.004 0.000 1.964 265 G CA 0.221 45.320 45.100 -0.002 0.000 0.738 265 G HN 0.168 nan 8.290 nan 0.000 0.790 266 E N 0.320 120.520 120.200 0.001 0.000 2.049 266 E HA -0.137 4.245 4.350 0.054 0.000 0.198 266 E C 1.874 178.478 176.600 0.007 0.000 1.007 266 E CA 1.156 57.557 56.400 0.002 0.000 0.809 266 E CB -0.385 29.314 29.700 -0.003 0.000 0.749 266 E HN 0.341 nan 8.360 nan 0.000 0.450 267 L N 1.294 122.526 121.223 0.015 0.000 2.645 267 L HA 0.161 4.534 4.340 0.054 0.000 0.234 267 L C 0.944 177.833 176.870 0.031 0.000 1.165 267 L CA -0.257 54.598 54.840 0.024 0.000 0.944 267 L CB -0.172 41.910 42.059 0.038 0.000 1.149 267 L HN 0.009 nan 8.230 nan 0.000 0.446 268 K N 0.936 121.352 120.400 0.026 0.000 2.472 268 K HA 0.162 4.515 4.320 0.054 0.000 0.280 268 K C 1.253 177.870 176.600 0.029 0.000 1.028 268 K CA 1.096 57.401 56.287 0.030 0.000 1.045 268 K CB 0.236 32.750 32.500 0.023 0.000 0.902 268 K HN 0.255 nan 8.250 nan 0.000 0.478 269 G N 3.467 112.288 108.800 0.035 0.000 2.234 269 G HA2 -0.260 3.733 3.960 0.054 0.000 0.235 269 G HA3 -0.260 3.733 3.960 0.054 0.000 0.235 269 G C 0.574 175.495 174.900 0.033 0.000 0.997 269 G CA 0.326 45.443 45.100 0.030 0.000 0.623 269 G HN 0.584 nan 8.290 nan 0.000 0.514 270 I N -0.512 120.081 120.570 0.038 0.000 3.194 270 I HA 0.473 4.675 4.170 0.054 0.000 0.271 270 I C 0.664 176.823 176.117 0.070 0.000 1.150 270 I CA 0.183 61.507 61.300 0.041 0.000 1.440 270 I CB 0.319 38.330 38.000 0.018 0.000 1.276 270 I HN 0.181 nan 8.210 nan 0.000 0.457 271 L N 1.096 122.367 121.223 0.081 0.000 2.307 271 L HA 0.804 5.177 4.340 0.054 0.000 0.284 271 L C -0.245 176.700 176.870 0.124 0.000 1.023 271 L CA -0.488 54.422 54.840 0.117 0.000 0.810 271 L CB 0.906 43.040 42.059 0.125 0.000 1.231 271 L HN 0.112 nan 8.230 nan 0.000 0.423 272 A N 4.183 127.092 122.820 0.148 0.000 2.346 272 A HA 0.720 5.073 4.320 0.054 0.000 0.313 272 A C -1.959 175.764 177.584 0.232 0.000 1.140 272 A CA -0.461 51.678 52.037 0.171 0.000 0.826 272 A CB 1.135 20.229 19.000 0.157 0.000 1.332 272 A HN 0.689 nan 8.150 nan 0.000 0.457 273 Y N 0.473 120.822 120.300 0.081 0.000 2.354 273 Y HA 0.584 5.168 4.550 0.056 0.000 0.330 273 Y C -0.326 175.626 175.900 0.086 0.000 1.011 273 Y CA -0.268 57.874 58.100 0.070 0.000 1.099 273 Y CB 1.875 40.365 38.460 0.049 0.000 1.179 273 Y HN 0.703 nan 8.280 nan 0.000 0.442 274 S N 4.249 119.706 115.700 -0.405 0.000 2.532 274 S HA 0.390 4.893 4.470 0.054 0.000 0.299 274 S C -0.266 174.119 174.600 -0.359 0.000 1.105 274 S CA -0.540 57.524 58.200 -0.227 0.000 1.018 274 S CB 1.274 64.498 63.200 0.040 0.000 1.021 274 S HN 0.896 nan 8.310 nan 0.000 0.483 275 E N 1.874 121.954 120.200 -0.199 0.000 2.501 275 E HA 0.166 4.548 4.350 0.054 0.000 0.200 275 E C -0.313 176.260 176.600 -0.045 0.000 1.016 275 E CA -0.069 56.258 56.400 -0.123 0.000 0.921 275 E CB 0.459 30.139 29.700 -0.033 0.000 1.034 275 E HN 0.576 nan 8.360 nan 0.000 0.468 276 E N 1.493 121.673 120.200 -0.032 0.000 2.248 276 E HA 0.184 4.567 4.350 0.054 0.000 0.272 276 E C -2.256 174.351 176.600 0.011 0.000 1.008 276 E CA -2.241 54.148 56.400 -0.019 0.000 0.856 276 E CB 1.063 30.736 29.700 -0.044 0.000 1.120 276 E HN -0.042 nan 8.360 nan 0.000 0.397 277 P HA 0.274 nan 4.420 nan 0.000 0.226 277 P C -0.356 176.958 177.300 0.023 0.000 1.832 277 P CA -0.040 63.083 63.100 0.039 0.000 1.092 277 P CB 0.062 31.776 31.700 0.023 0.000 1.873 278 L N 2.111 123.353 121.223 0.032 0.000 2.448 278 L HA 0.642 5.015 4.340 0.054 0.000 0.258 278 L C 1.046 177.895 176.870 -0.036 0.000 1.104 278 L CA -1.140 53.652 54.840 -0.079 0.000 0.800 278 L CB 1.415 43.347 42.059 -0.211 0.000 1.241 278 L HN 0.074 nan 8.230 nan 0.000 0.472 279 V N -2.894 116.901 119.914 -0.198 0.000 3.155 279 V HA 0.393 4.546 4.120 0.054 0.000 0.313 279 V C 0.849 176.671 176.094 -0.454 0.000 1.162 279 V CA 0.014 62.220 62.300 -0.157 0.000 1.048 279 V CB 1.508 33.312 31.823 -0.032 0.000 1.092 279 V HN 0.896 nan 8.190 nan 0.000 0.447 280 S N 0.492 116.040 115.700 -0.253 0.000 2.370 280 S HA -0.180 4.322 4.470 0.054 0.000 0.226 280 S C 1.760 176.256 174.600 -0.174 0.000 1.033 280 S CA 1.546 59.618 58.200 -0.214 0.000 1.011 280 S CB -0.673 62.595 63.200 0.115 0.000 0.852 280 S HN 0.810 nan 8.310 nan 0.000 0.457 281 R N 1.490 121.902 120.500 -0.145 0.000 2.159 281 R HA -0.035 4.337 4.340 0.054 0.000 0.237 281 R C 1.517 177.702 176.300 -0.193 0.000 1.131 281 R CA 1.369 57.385 56.100 -0.139 0.000 0.982 281 R CB -0.927 29.306 30.300 -0.113 0.000 0.868 281 R HN 0.577 nan 8.270 nan 0.000 0.453 282 D N -0.406 119.815 120.400 -0.299 0.000 2.264 282 D HA -0.137 4.536 4.640 0.054 0.000 0.208 282 D C 1.056 177.010 176.300 -0.577 0.000 0.966 282 D CA 1.063 54.801 54.000 -0.438 0.000 0.864 282 D CB -0.070 40.393 40.800 -0.562 0.000 0.933 282 D HN 0.289 nan 8.370 nan 0.000 0.499 283 Y N 0.158 120.266 120.300 -0.320 0.000 2.466 283 Y HA 0.106 4.686 4.550 0.050 0.000 0.272 283 Y C 0.595 176.425 175.900 -0.116 0.000 1.169 283 Y CA -0.593 57.368 58.100 -0.232 0.000 1.285 283 Y CB -0.256 38.023 38.460 -0.302 0.000 1.078 283 Y HN -0.212 nan 8.280 nan 0.000 0.523 284 N N 0.860 119.548 118.700 -0.020 0.000 2.438 284 N HA 0.283 5.056 4.740 0.054 0.000 0.267 284 N C 0.941 176.486 175.510 0.058 0.000 1.222 284 N CA 1.406 54.466 53.050 0.016 0.000 0.930 284 N CB 0.312 38.768 38.487 -0.052 0.000 1.083 284 N HN 0.476 nan 8.380 nan 0.000 0.476 285 G N 1.511 110.392 108.800 0.136 0.000 2.179 285 G HA2 -0.240 3.753 3.960 0.054 0.000 0.220 285 G HA3 -0.240 3.753 3.960 0.054 0.000 0.220 285 G C 0.129 175.039 174.900 0.016 0.000 0.990 285 G CA 0.132 45.289 45.100 0.096 0.000 0.646 285 G HN 0.790 nan 8.290 nan 0.000 0.517 286 S N 0.789 116.518 115.700 0.049 0.000 2.516 286 S HA 0.458 4.961 4.470 0.054 0.000 0.282 286 S C 1.811 176.402 174.600 -0.015 0.000 1.286 286 S CA 1.233 59.461 58.200 0.046 0.000 1.066 286 S CB 0.885 64.197 63.200 0.187 0.000 0.884 286 S HN 1.192 nan 8.310 nan 0.000 0.491 287 T N 2.135 116.616 114.554 -0.121 0.000 3.081 287 T HA 0.142 4.525 4.350 0.054 0.000 0.250 287 T C 0.776 175.424 174.700 -0.086 0.000 1.100 287 T CA 0.384 62.322 62.100 -0.271 0.000 1.038 287 T CB -0.624 67.861 68.868 -0.638 0.000 0.962 287 T HN 0.573 nan 8.240 nan 0.000 0.516 288 V N -0.184 119.736 119.914 0.011 0.000 3.214 288 V HA 0.504 4.657 4.120 0.054 0.000 0.306 288 V C 1.283 177.435 176.094 0.097 0.000 1.078 288 V CA -0.356 61.978 62.300 0.056 0.000 1.077 288 V CB 0.994 32.866 31.823 0.082 0.000 1.121 288 V HN 0.203 nan 8.190 nan 0.000 0.468 289 S N 0.468 116.225 115.700 0.095 0.000 2.470 289 S HA 0.133 4.636 4.470 0.054 0.000 0.225 289 S C 0.821 175.497 174.600 0.127 0.000 1.006 289 S CA 0.990 59.255 58.200 0.108 0.000 0.934 289 S CB -0.048 63.186 63.200 0.056 0.000 0.778 289 S HN 0.995 nan 8.310 nan 0.000 0.517 290 S N 0.568 116.352 115.700 0.139 0.000 2.584 290 S HA 0.446 4.949 4.470 0.054 0.000 0.280 290 S C -1.418 173.271 174.600 0.148 0.000 1.162 290 S CA -0.546 57.750 58.200 0.160 0.000 0.951 290 S CB 1.460 64.776 63.200 0.193 0.000 1.108 290 S HN 0.074 nan 8.310 nan 0.000 0.464 291 T N 5.427 120.053 114.554 0.120 0.000 2.847 291 T HA 0.426 4.809 4.350 0.054 0.000 0.291 291 T C -0.133 174.597 174.700 0.050 0.000 0.998 291 T CA -0.550 61.619 62.100 0.115 0.000 0.967 291 T CB 0.455 69.421 68.868 0.164 0.000 0.954 291 T HN 0.530 nan 8.240 nan 0.000 0.441 292 I N 2.943 123.519 120.570 0.011 0.000 2.648 292 I HA 0.068 4.271 4.170 0.054 0.000 0.284 292 I C 0.970 177.022 176.117 -0.109 0.000 1.153 292 I CA -0.031 61.198 61.300 -0.118 0.000 1.426 292 I CB 0.310 38.278 38.000 -0.054 0.000 1.381 292 I HN 0.716 nan 8.210 nan 0.000 0.571 293 D N 6.206 126.527 120.400 -0.131 0.000 2.522 293 D HA 0.269 4.942 4.640 0.054 0.000 0.218 293 D C 0.954 177.177 176.300 -0.128 0.000 1.149 293 D CA -0.195 53.784 54.000 -0.034 0.000 0.981 293 D CB 1.022 41.807 40.800 -0.026 0.000 1.041 293 D HN 0.670 nan 8.370 nan 0.000 0.518 294 A N 3.916 126.601 122.820 -0.224 0.000 2.024 294 A HA -0.151 4.201 4.320 0.054 0.000 0.220 294 A C 2.172 179.706 177.584 -0.083 0.000 1.164 294 A CA 0.819 52.736 52.037 -0.201 0.000 0.643 294 A CB -0.227 18.511 19.000 -0.437 0.000 0.806 294 A HN 0.678 nan 8.150 nan 0.000 0.451 295 L N -0.469 120.716 121.223 -0.063 0.000 2.291 295 L HA -0.083 4.290 4.340 0.054 0.000 0.214 295 L C 2.104 178.959 176.870 -0.025 0.000 1.120 295 L CA 1.164 55.990 54.840 -0.024 0.000 0.799 295 L CB -0.206 41.852 42.059 -0.002 0.000 0.925 295 L HN 0.299 nan 8.230 nan 0.000 0.446 296 S N -1.679 113.994 115.700 -0.046 0.000 2.548 296 S HA 0.011 4.514 4.470 0.054 0.000 0.215 296 S C 0.876 175.437 174.600 -0.064 0.000 0.976 296 S CA -0.019 58.146 58.200 -0.059 0.000 0.908 296 S CB -0.051 63.094 63.200 -0.091 0.000 0.781 296 S HN 0.301 nan 8.310 nan 0.000 0.519 297 T N 3.288 117.807 114.554 -0.059 0.000 2.867 297 T HA 0.248 4.631 4.350 0.054 0.000 0.297 297 T C -0.348 174.328 174.700 -0.040 0.000 0.989 297 T CA 0.691 62.761 62.100 -0.051 0.000 1.159 297 T CB 0.102 68.955 68.868 -0.025 0.000 0.928 297 T HN 0.280 nan 8.240 nan 0.000 0.538 298 M N 3.803 123.376 119.600 -0.044 0.000 2.501 298 M HA 0.628 5.141 4.480 0.054 0.000 0.293 298 M C -1.861 174.413 176.300 -0.043 0.000 1.192 298 M CA -0.743 54.534 55.300 -0.038 0.000 0.886 298 M CB 1.812 34.391 32.600 -0.035 0.000 1.710 298 M HN 0.344 nan 8.290 nan 0.000 0.457 299 V N 4.755 124.643 119.914 -0.043 0.000 2.789 299 V HA 0.610 4.763 4.120 0.054 0.000 0.311 299 V C -0.853 175.219 176.094 -0.037 0.000 1.073 299 V CA -0.652 61.618 62.300 -0.050 0.000 0.921 299 V CB 2.292 34.073 31.823 -0.070 0.000 1.009 299 V HN 0.776 nan 8.190 nan 0.000 0.426 300 I N 2.469 123.019 120.570 -0.033 0.000 2.466 300 I HA 0.448 4.651 4.170 0.054 0.000 0.289 300 I C -0.077 176.025 176.117 -0.025 0.000 1.026 300 I CA -0.327 60.958 61.300 -0.025 0.000 1.078 300 I CB 1.808 39.797 38.000 -0.019 0.000 1.249 300 I HN 0.669 nan 8.210 nan 0.000 0.429 301 D N 4.835 125.222 120.400 -0.022 0.000 2.911 301 D HA -0.196 4.477 4.640 0.054 0.000 0.227 301 D C 1.277 177.563 176.300 -0.024 0.000 1.164 301 D CA 1.706 55.694 54.000 -0.019 0.000 0.782 301 D CB -0.789 40.003 40.800 -0.014 0.000 1.094 301 D HN 1.126 nan 8.370 nan 0.000 0.425 302 G N -0.801 107.978 108.800 -0.035 0.000 2.238 302 G HA2 -0.437 3.556 3.960 0.054 0.000 0.270 302 G HA3 -0.437 3.556 3.960 0.054 0.000 0.270 302 G C 1.337 176.203 174.900 -0.056 0.000 0.977 302 G CA 1.276 46.347 45.100 -0.049 0.000 0.639 302 G HN 0.417 nan 8.290 nan 0.000 0.544 303 K N -1.086 119.290 120.400 -0.040 0.000 2.387 303 K HA 0.376 4.729 4.320 0.054 0.000 0.197 303 K C 1.160 177.744 176.600 -0.026 0.000 1.127 303 K CA 0.406 56.675 56.287 -0.030 0.000 0.950 303 K CB 0.248 32.742 32.500 -0.011 0.000 1.017 303 K HN 0.562 nan 8.250 nan 0.000 0.519 304 M N 1.602 121.186 119.600 -0.027 0.000 2.205 304 M HA 0.315 4.827 4.480 0.054 0.000 0.344 304 M C -1.209 175.073 176.300 -0.030 0.000 1.085 304 M CA -0.504 54.786 55.300 -0.018 0.000 1.001 304 M CB 1.572 34.166 32.600 -0.010 0.000 1.626 304 M HN -0.200 nan 8.290 nan 0.000 0.442 305 V N 5.262 125.163 119.914 -0.022 0.000 2.823 305 V HA 0.628 4.780 4.120 0.054 0.000 0.312 305 V C -1.417 174.671 176.094 -0.011 0.000 1.072 305 V CA -0.669 61.613 62.300 -0.031 0.000 0.937 305 V CB 2.369 34.163 31.823 -0.049 0.000 1.013 305 V HN 0.959 nan 8.190 nan 0.000 0.430 306 K N 4.537 124.922 120.400 -0.024 0.000 2.376 306 K HA 0.789 5.142 4.320 0.054 0.000 0.257 306 K C -2.002 174.567 176.600 -0.052 0.000 0.939 306 K CA -0.510 55.761 56.287 -0.026 0.000 0.809 306 K CB 1.973 34.452 32.500 -0.035 0.000 1.121 306 K HN 0.539 nan 8.250 nan 0.000 0.425 307 V N 4.135 124.010 119.914 -0.064 0.000 2.656 307 V HA 0.449 4.602 4.120 0.054 0.000 0.307 307 V C -0.894 175.056 176.094 -0.241 0.000 1.051 307 V CA -0.932 61.263 62.300 -0.176 0.000 0.893 307 V CB 1.932 33.623 31.823 -0.221 0.000 0.999 307 V HN 0.557 nan 8.190 nan 0.000 0.426 308 V N 3.044 122.767 119.914 -0.319 0.000 2.540 308 V HA 0.744 4.896 4.120 0.054 0.000 0.302 308 V C -0.212 175.606 176.094 -0.461 0.000 1.035 308 V CA -0.224 61.864 62.300 -0.352 0.000 0.873 308 V CB 2.040 33.664 31.823 -0.333 0.000 0.992 308 V HN 0.893 nan 8.190 nan 0.000 0.428 309 S N 3.697 119.147 115.700 -0.416 0.000 2.547 309 S HA 0.670 5.173 4.470 0.054 0.000 0.281 309 S C -1.459 173.004 174.600 -0.228 0.000 1.118 309 S CA -0.565 57.440 58.200 -0.325 0.000 0.947 309 S CB 0.948 64.003 63.200 -0.241 0.000 1.053 309 S HN 0.540 nan 8.310 nan 0.000 0.482 310 W N 3.480 124.669 121.300 -0.185 0.000 2.283 310 W HA 0.618 5.306 4.660 0.047 0.000 0.341 310 W C -0.418 176.105 176.519 0.007 0.000 1.206 310 W CA -0.349 56.833 57.345 -0.272 0.000 1.294 310 W CB 0.781 29.642 29.460 -0.999 0.000 1.154 310 W HN 0.688 nan 8.180 nan 0.000 0.613 311 Y N -0.315 120.043 120.300 0.098 0.000 2.376 311 Y HA 0.203 4.790 4.550 0.062 0.000 0.321 311 Y C -1.025 174.924 175.900 0.082 0.000 1.189 311 Y CA -1.554 56.593 58.100 0.079 0.000 1.069 311 Y CB 0.743 39.250 38.460 0.078 0.000 1.292 311 Y HN 0.297 nan 8.280 nan 0.000 0.430 312 D N 4.773 125.264 120.400 0.152 0.000 2.383 312 D HA -0.014 4.659 4.640 0.054 0.000 0.245 312 D C 0.742 177.124 176.300 0.137 0.000 1.263 312 D CA 0.217 54.270 54.000 0.089 0.000 0.936 312 D CB 0.531 41.416 40.800 0.142 0.000 1.053 312 D HN 0.869 nan 8.370 nan 0.000 0.507 313 N N 3.243 121.942 118.700 -0.001 0.000 2.272 313 N HA -0.197 4.575 4.740 0.054 0.000 0.185 313 N C 0.769 176.389 175.510 0.184 0.000 1.014 313 N CA 0.976 54.102 53.050 0.126 0.000 0.870 313 N CB 0.095 38.549 38.487 -0.055 0.000 0.975 313 N HN 0.554 nan 8.380 nan 0.000 0.433 314 E N 0.152 120.451 120.200 0.165 0.000 2.099 314 E HA 0.018 4.401 4.350 0.054 0.000 0.191 314 E C 1.633 178.348 176.600 0.192 0.000 0.962 314 E CA 1.121 57.634 56.400 0.190 0.000 0.826 314 E CB 0.016 29.845 29.700 0.213 0.000 0.788 314 E HN 0.337 nan 8.360 nan 0.000 0.461 315 T N 0.442 115.091 114.554 0.158 0.000 2.809 315 T HA -0.056 4.327 4.350 0.054 0.000 0.260 315 T C 1.942 176.778 174.700 0.228 0.000 1.039 315 T CA 1.110 63.295 62.100 0.142 0.000 1.141 315 T CB -0.509 68.384 68.868 0.043 0.000 0.869 315 T HN 0.298 nan 8.240 nan 0.000 0.437 316 G N 0.085 109.003 108.800 0.197 0.000 2.421 316 G HA2 -0.232 3.760 3.960 0.054 0.000 0.216 316 G HA3 -0.232 3.760 3.960 0.054 0.000 0.216 316 G C 1.398 176.426 174.900 0.214 0.000 1.171 316 G CA 0.657 45.866 45.100 0.182 0.000 0.775 316 G HN 0.477 nan 8.290 nan 0.000 0.543 317 Y N 2.089 122.477 120.300 0.147 0.000 2.097 317 Y HA -0.178 4.405 4.550 0.056 0.000 0.282 317 Y C 3.204 179.160 175.900 0.093 0.000 1.152 317 Y CA 2.006 60.176 58.100 0.116 0.000 1.136 317 Y CB -0.305 38.231 38.460 0.127 0.000 0.975 317 Y HN 0.232 nan 8.280 nan 0.000 0.498 318 S N -0.701 115.113 115.700 0.191 0.000 2.383 318 S HA -0.231 4.272 4.470 0.054 0.000 0.229 318 S C 1.806 176.364 174.600 -0.070 0.000 1.030 318 S CA 1.399 59.634 58.200 0.058 0.000 1.002 318 S CB -0.561 62.685 63.200 0.077 0.000 0.829 318 S HN 0.611 nan 8.310 nan 0.000 0.467 319 H N 0.649 119.692 119.070 -0.045 0.000 2.389 319 H HA 0.077 4.665 4.556 0.054 0.000 0.299 319 H C 2.234 177.505 175.328 -0.095 0.000 1.081 319 H CA 0.954 56.968 56.048 -0.056 0.000 1.345 319 H CB 0.112 29.858 29.762 -0.026 0.000 1.393 319 H HN 0.141 nan 8.280 nan 0.000 0.520 320 R N 0.584 121.053 120.500 -0.052 0.000 2.092 320 R HA -0.064 4.308 4.340 0.054 0.000 0.231 320 R C 2.475 178.643 176.300 -0.220 0.000 1.119 320 R CA 0.359 56.370 56.100 -0.149 0.000 0.970 320 R CB -0.881 29.293 30.300 -0.210 0.000 0.864 320 R HN 0.170 nan 8.270 nan 0.000 0.440 321 V N 0.579 120.323 119.914 -0.284 0.000 2.261 321 V HA -0.219 3.933 4.120 0.054 0.000 0.246 321 V C 2.555 178.558 176.094 -0.152 0.000 1.047 321 V CA 1.721 63.884 62.300 -0.228 0.000 1.015 321 V CB -0.552 31.155 31.823 -0.194 0.000 0.642 321 V HN 0.007 nan 8.190 nan 0.000 0.446 322 V N 0.350 120.174 119.914 -0.150 0.000 2.287 322 V HA -0.290 3.863 4.120 0.054 0.000 0.248 322 V C 2.301 178.337 176.094 -0.097 0.000 1.053 322 V CA 2.311 64.530 62.300 -0.135 0.000 1.027 322 V CB -0.798 30.915 31.823 -0.184 0.000 0.646 322 V HN 0.576 nan 8.190 nan 0.000 0.447 323 D N -0.153 120.198 120.400 -0.081 0.000 2.097 323 D HA -0.154 4.519 4.640 0.054 0.000 0.195 323 D C 2.000 178.277 176.300 -0.038 0.000 0.989 323 D CA 1.224 55.197 54.000 -0.045 0.000 0.827 323 D CB -0.365 40.412 40.800 -0.039 0.000 0.966 323 D HN 0.355 nan 8.370 nan 0.000 0.456 324 L N 1.063 122.236 121.223 -0.084 0.000 2.046 324 L HA -0.088 4.284 4.340 0.054 0.000 0.208 324 L C 2.166 178.998 176.870 -0.064 0.000 1.077 324 L CA 1.782 56.571 54.840 -0.084 0.000 0.747 324 L CB -0.820 41.157 42.059 -0.138 0.000 0.896 324 L HN -0.022 nan 8.230 nan 0.000 0.432 325 A N -0.420 122.350 122.820 -0.083 0.000 1.883 325 A HA -0.176 4.177 4.320 0.054 0.000 0.217 325 A C 2.456 180.000 177.584 -0.067 0.000 1.186 325 A CA 2.140 54.125 52.037 -0.087 0.000 0.624 325 A CB -1.265 17.678 19.000 -0.096 0.000 0.822 325 A HN 0.590 nan 8.150 nan 0.000 0.444 326 A N -1.785 121.010 122.820 -0.043 0.000 1.898 326 A HA -0.069 4.284 4.320 0.054 0.000 0.216 326 A C 2.137 179.714 177.584 -0.011 0.000 1.181 326 A CA 1.644 53.664 52.037 -0.028 0.000 0.620 326 A CB -0.802 18.188 19.000 -0.017 0.000 0.819 326 A HN 0.714 nan 8.150 nan 0.000 0.442 327 Y N 0.446 120.686 120.300 -0.102 0.000 2.097 327 Y HA -0.220 4.363 4.550 0.055 0.000 0.282 327 Y C 2.038 177.864 175.900 -0.123 0.000 1.152 327 Y CA 1.938 59.978 58.100 -0.101 0.000 1.136 327 Y CB -0.348 38.037 38.460 -0.126 0.000 0.975 327 Y HN 0.262 nan 8.280 nan 0.000 0.498 328 I N -0.040 120.425 120.570 -0.175 0.000 2.226 328 I HA -0.347 3.855 4.170 0.054 0.000 0.245 328 I C 2.621 178.659 176.117 -0.132 0.000 1.100 328 I CA 1.358 62.482 61.300 -0.293 0.000 1.374 328 I CB -0.684 37.121 38.000 -0.324 0.000 1.057 328 I HN 0.349 nan 8.210 nan 0.000 0.413 329 A N 0.355 123.112 122.820 -0.104 0.000 1.972 329 A HA -0.213 4.140 4.320 0.054 0.000 0.219 329 A C 2.442 179.979 177.584 -0.078 0.000 1.169 329 A CA 2.017 54.014 52.037 -0.068 0.000 0.635 329 A CB -0.758 18.205 19.000 -0.060 0.000 0.810 329 A HN 0.538 nan 8.150 nan 0.000 0.446 330 S N -0.946 114.677 115.700 -0.128 0.000 2.453 330 S HA -0.031 4.472 4.470 0.054 0.000 0.231 330 S C 1.461 175.980 174.600 -0.136 0.000 1.005 330 S CA 1.008 59.128 58.200 -0.133 0.000 0.949 330 S CB -0.082 63.022 63.200 -0.161 0.000 0.774 330 S HN 0.347 nan 8.310 nan 0.000 0.510 331 K N 1.682 121.996 120.400 -0.143 0.000 2.444 331 K HA 0.329 4.682 4.320 0.054 0.000 0.193 331 K C 0.974 177.581 176.600 0.010 0.000 1.024 331 K CA 0.518 56.772 56.287 -0.055 0.000 1.077 331 K CB -0.474 32.070 32.500 0.072 0.000 0.833 331 K HN 0.621 nan 8.250 nan 0.000 0.517 332 G N 1.249 110.052 108.800 0.004 0.000 3.338 332 G HA2 -0.100 3.892 3.960 0.054 0.000 0.686 332 G HA3 -0.100 3.892 3.960 0.054 0.000 0.686 332 G C -1.244 173.681 174.900 0.043 0.000 1.053 332 G CA -0.861 44.247 45.100 0.015 0.000 0.852 332 G HN -0.007 nan 8.290 nan 0.000 0.545 333 L N 0.000 121.237 121.223 0.024 0.000 2.949 333 L HA 0.000 4.373 4.340 0.054 0.000 0.249 333 L CA 0.000 54.855 54.840 0.025 0.000 0.813 333 L CB 0.000 42.062 42.059 0.006 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502