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 2pcr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLKKYLEVAK IAALAGGQVL KENFGKXXXX XXXXXXXXXX XSYVDKTSEE DATA SEQUENCE RIKEVILKFF PDHEVVGEXX XXXXXXSEYR WFIDPLDGTK NYINGFPIFA DATA SEQUENCE VSVGLVKGEE PIVGAVYLPY FDKLYWGAKG LGAYVNGKRI KVKDNESLKH DATA SEQUENCE AGVVYGFPSR SRRDISIYLN IFKDVFYEVG SXRRPGAAAV DLCXVAEGIF DATA SEQUENCE DGXXEFEXKP WDITAGLVIL KEAGGVYTLV GEPFGVSDII AGNKALHDFI DATA SEQUENCE LQVAKKYXEV A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.904 175.510 -1.009 0.000 1.280 3 N CA 0.000 52.774 53.050 -0.460 0.000 0.885 3 N CB 0.000 38.253 38.487 -0.390 0.000 1.341 4 L N 0.284 121.216 121.223 -0.485 0.000 2.044 4 L HA 0.172 4.512 4.340 -0.000 0.000 0.205 4 L C 2.228 179.005 176.870 -0.154 0.000 1.075 4 L CA 1.498 56.166 54.840 -0.286 0.000 0.747 4 L CB -0.662 41.370 42.059 -0.044 0.000 0.903 4 L HN -0.040 nan 8.230 nan 0.000 0.435 5 K N 0.102 120.441 120.400 -0.102 0.000 2.365 5 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 5 K C 2.160 178.739 176.600 -0.036 0.000 1.045 5 K CA 0.654 56.925 56.287 -0.026 0.000 0.962 5 K CB 0.078 32.569 32.500 -0.015 0.000 0.759 5 K HN 0.252 nan 8.250 nan 0.000 0.469 6 K N -0.616 119.725 120.400 -0.099 0.000 2.137 6 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 6 K C 1.292 178.013 176.600 0.201 0.000 1.052 6 K CA 0.900 57.194 56.287 0.012 0.000 0.961 6 K CB 0.064 32.589 32.500 0.042 0.000 0.741 6 K HN 0.058 nan 8.250 nan 0.000 0.452 7 Y N 0.831 121.237 120.300 0.176 0.000 2.293 7 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 7 Y C 1.993 178.054 175.900 0.268 0.000 1.137 7 Y CA 0.457 58.675 58.100 0.197 0.000 1.202 7 Y CB -0.691 37.748 38.460 -0.037 0.000 0.990 7 Y HN 0.097 nan 8.280 nan 0.000 0.537 8 L N 0.292 121.686 121.223 0.286 0.000 2.027 8 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 8 L C 2.100 179.012 176.870 0.069 0.000 1.074 8 L CA 1.848 56.811 54.840 0.205 0.000 0.745 8 L CB -0.542 41.619 42.059 0.170 0.000 0.898 8 L HN -0.035 nan 8.230 nan 0.000 0.433 9 E N -0.291 119.896 120.200 -0.022 0.000 2.110 9 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 9 E C 2.348 178.832 176.600 -0.194 0.000 0.988 9 E CA 1.492 57.795 56.400 -0.162 0.000 0.804 9 E CB -0.639 28.954 29.700 -0.177 0.000 0.745 9 E HN 0.444 nan 8.360 nan 0.000 0.458 10 V N 1.460 121.292 119.914 -0.136 0.000 2.358 10 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 10 V C 2.410 178.425 176.094 -0.132 0.000 1.047 10 V CA 1.626 63.756 62.300 -0.283 0.000 1.035 10 V CB -0.860 30.874 31.823 -0.148 0.000 0.658 10 V HN 0.239 nan 8.190 nan 0.000 0.452 11 A N 0.038 122.921 122.820 0.106 0.000 1.908 11 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 11 A C 2.282 179.900 177.584 0.056 0.000 1.181 11 A CA 2.143 54.295 52.037 0.193 0.000 0.627 11 A CB -0.438 18.831 19.000 0.448 0.000 0.818 11 A HN 0.562 nan 8.150 nan 0.000 0.445 12 K N -0.399 119.984 120.400 -0.029 0.000 2.026 12 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 12 K C 1.805 178.306 176.600 -0.166 0.000 1.048 12 K CA 1.642 57.853 56.287 -0.126 0.000 0.929 12 K CB -0.385 31.931 32.500 -0.307 0.000 0.713 12 K HN 0.535 nan 8.250 nan 0.000 0.439 13 I N 1.006 121.459 120.570 -0.195 0.000 2.286 13 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 13 I C 2.522 178.554 176.117 -0.141 0.000 1.115 13 I CA 0.941 62.127 61.300 -0.190 0.000 1.392 13 I CB -0.447 37.421 38.000 -0.220 0.000 1.065 13 I HN 0.170 nan 8.210 nan 0.000 0.418 14 A N 0.980 123.722 122.820 -0.130 0.000 1.877 14 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 14 A C 2.581 180.142 177.584 -0.038 0.000 1.186 14 A CA 1.898 53.877 52.037 -0.096 0.000 0.620 14 A CB -0.813 18.104 19.000 -0.137 0.000 0.822 14 A HN 0.419 nan 8.150 nan 0.000 0.443 15 A N -0.180 122.637 122.820 -0.005 0.000 1.877 15 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 15 A C 2.187 179.781 177.584 0.017 0.000 1.186 15 A CA 1.526 53.602 52.037 0.066 0.000 0.620 15 A CB -0.705 18.374 19.000 0.132 0.000 0.822 15 A HN 0.473 nan 8.150 nan 0.000 0.443 16 L N -0.722 120.404 121.223 -0.162 0.000 2.042 16 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 16 L C 3.136 179.948 176.870 -0.098 0.000 1.076 16 L CA 1.195 55.845 54.840 -0.317 0.000 0.749 16 L CB -0.690 41.151 42.059 -0.363 0.000 0.893 16 L HN 0.466 nan 8.230 nan 0.000 0.432 17 A N 0.404 123.185 122.820 -0.065 0.000 1.865 17 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 17 A C 2.413 180.008 177.584 0.018 0.000 1.191 17 A CA 2.005 54.028 52.037 -0.025 0.000 0.623 17 A CB -1.386 17.593 19.000 -0.036 0.000 0.826 17 A HN 0.452 nan 8.150 nan 0.000 0.444 18 G N -0.945 107.874 108.800 0.031 0.000 2.408 18 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 18 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 18 G C 1.513 176.482 174.900 0.114 0.000 1.150 18 G CA 1.225 46.355 45.100 0.049 0.000 0.776 18 G HN 0.758 nan 8.290 nan 0.000 0.542 19 G N 0.128 109.055 108.800 0.212 0.000 2.432 19 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 19 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 19 G C 1.756 176.837 174.900 0.301 0.000 1.135 19 G CA 1.310 46.624 45.100 0.357 0.000 0.767 19 G HN 0.485 nan 8.290 nan 0.000 0.550 20 Q N 0.364 120.293 119.800 0.214 0.000 2.135 20 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 20 Q C 2.573 178.664 176.000 0.153 0.000 0.981 20 Q CA 1.457 57.361 55.803 0.168 0.000 0.856 20 Q CB -0.442 28.352 28.738 0.093 0.000 0.902 20 Q HN 0.302 nan 8.270 nan 0.000 0.425 21 V N -0.015 119.971 119.914 0.120 0.000 2.295 21 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 21 V C 2.100 178.292 176.094 0.162 0.000 1.049 21 V CA 1.450 63.811 62.300 0.101 0.000 1.024 21 V CB -0.588 31.246 31.823 0.019 0.000 0.648 21 V HN 0.292 nan 8.190 nan 0.000 0.447 22 L N -0.110 121.218 121.223 0.175 0.000 2.042 22 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 22 L C 2.390 179.532 176.870 0.453 0.000 1.076 22 L CA 1.870 56.872 54.840 0.269 0.000 0.749 22 L CB -0.893 41.324 42.059 0.263 0.000 0.893 22 L HN 0.277 nan 8.230 nan 0.000 0.432 23 K N -0.352 120.256 120.400 0.346 0.000 2.057 23 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 23 K C 1.949 178.709 176.600 0.267 0.000 1.049 23 K CA 1.476 57.942 56.287 0.299 0.000 0.931 23 K CB 0.022 32.652 32.500 0.216 0.000 0.714 23 K HN 0.385 nan 8.250 nan 0.000 0.440 24 E N -0.041 120.292 120.200 0.221 0.000 2.204 24 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 24 E C 1.289 178.008 176.600 0.198 0.000 0.989 24 E CA 0.723 57.231 56.400 0.180 0.000 0.824 24 E CB 0.090 29.881 29.700 0.151 0.000 0.756 24 E HN 0.318 nan 8.360 nan 0.000 0.477 25 N N -0.019 118.841 118.700 0.267 0.000 2.254 25 N HA -0.003 4.737 4.740 -0.000 0.000 0.190 25 N C -0.120 175.527 175.510 0.227 0.000 1.107 25 N CA -0.105 53.098 53.050 0.255 0.000 0.869 25 N CB 0.294 38.967 38.487 0.310 0.000 0.983 25 N HN 0.019 nan 8.380 nan 0.000 0.487 26 F N 2.383 122.395 119.950 0.102 0.000 2.608 26 F HA 0.223 4.750 4.527 -0.000 0.000 0.380 26 F C 1.364 177.089 175.800 -0.124 0.000 1.083 26 F CA 0.639 58.543 58.000 -0.160 0.000 1.266 26 F CB 0.163 39.169 39.000 0.010 0.000 1.076 26 F HN 0.283 nan 8.300 nan 0.000 0.574 27 G N 4.132 112.415 108.800 -0.862 0.000 2.303 27 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.260 27 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.260 27 G C -0.247 174.488 174.900 -0.275 0.000 1.106 27 G CA 0.047 44.794 45.100 -0.587 0.000 0.900 27 G HN 0.774 nan 8.290 nan 0.000 0.495 45 Y N 3.548 123.848 120.300 0.001 0.000 2.224 45 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 45 Y C 1.896 177.794 175.900 -0.004 0.000 1.146 45 Y CA 1.989 60.090 58.100 0.002 0.000 1.182 45 Y CB -0.288 38.179 38.460 0.012 0.000 0.983 45 Y HN 0.106 nan 8.280 nan 0.000 0.524 46 V N 0.987 120.896 119.914 -0.008 0.000 2.237 46 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 46 V C 2.370 178.357 176.094 -0.179 0.000 1.046 46 V CA 2.274 64.512 62.300 -0.102 0.000 1.007 46 V CB -0.915 30.898 31.823 -0.016 0.000 0.638 46 V HN 0.522 nan 8.190 nan 0.000 0.445 47 D N 0.219 120.536 120.400 -0.139 0.000 2.116 47 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 47 D C 2.244 178.462 176.300 -0.135 0.000 0.998 47 D CA 2.030 55.952 54.000 -0.130 0.000 0.836 47 D CB -0.032 40.713 40.800 -0.091 0.000 0.951 47 D HN 0.474 nan 8.370 nan 0.000 0.449 48 K N -0.285 120.028 120.400 -0.146 0.000 2.025 48 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 48 K C 2.070 178.552 176.600 -0.196 0.000 1.049 48 K CA 1.639 57.836 56.287 -0.149 0.000 0.933 48 K CB -0.166 32.260 32.500 -0.123 0.000 0.714 48 K HN 0.054 nan 8.250 nan 0.000 0.438 49 T N 0.490 114.852 114.554 -0.320 0.000 2.746 49 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 49 T C 1.981 176.566 174.700 -0.191 0.000 1.039 49 T CA 1.591 63.491 62.100 -0.333 0.000 1.142 49 T CB -0.338 68.182 68.868 -0.580 0.000 0.866 49 T HN 0.310 nan 8.240 nan 0.000 0.444 50 S N 1.435 117.038 115.700 -0.162 0.000 2.351 50 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 50 S C 2.255 176.809 174.600 -0.076 0.000 1.035 50 S CA 1.996 60.141 58.200 -0.092 0.000 1.031 50 S CB -0.401 62.755 63.200 -0.075 0.000 0.928 50 S HN 0.797 nan 8.310 nan 0.000 0.433 51 E N 0.470 120.617 120.200 -0.088 0.000 2.153 51 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 51 E C 2.012 178.562 176.600 -0.084 0.000 0.988 51 E CA 1.457 57.808 56.400 -0.081 0.000 0.811 51 E CB -0.507 29.132 29.700 -0.101 0.000 0.746 51 E HN 0.747 nan 8.360 nan 0.000 0.466 52 E N 0.768 120.912 120.200 -0.094 0.000 2.058 52 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 52 E C 2.299 178.855 176.600 -0.074 0.000 0.997 52 E CA 1.245 57.593 56.400 -0.086 0.000 0.801 52 E CB 0.119 29.761 29.700 -0.098 0.000 0.746 52 E HN 0.176 nan 8.360 nan 0.000 0.450 53 R N 0.097 120.555 120.500 -0.071 0.000 2.092 53 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 53 R C 2.429 178.695 176.300 -0.058 0.000 1.119 53 R CA 0.976 57.043 56.100 -0.056 0.000 0.970 53 R CB -0.525 29.749 30.300 -0.043 0.000 0.864 53 R HN 0.377 nan 8.270 nan 0.000 0.440 54 I N 1.028 121.562 120.570 -0.060 0.000 2.163 54 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 54 I C 2.276 178.329 176.117 -0.106 0.000 1.081 54 I CA 1.391 62.649 61.300 -0.071 0.000 1.353 54 I CB -0.272 37.702 38.000 -0.044 0.000 1.054 54 I HN 0.081 nan 8.210 nan 0.000 0.407 55 K N 0.493 120.835 120.400 -0.097 0.000 2.097 55 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 55 K C 2.065 178.603 176.600 -0.104 0.000 1.049 55 K CA 1.481 57.703 56.287 -0.109 0.000 0.933 55 K CB -0.194 32.255 32.500 -0.086 0.000 0.717 55 K HN 0.318 nan 8.250 nan 0.000 0.442 56 E N 0.622 120.772 120.200 -0.083 0.000 2.051 56 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 56 E C 1.952 178.514 176.600 -0.065 0.000 0.991 56 E CA 1.132 57.489 56.400 -0.071 0.000 0.799 56 E CB 0.176 29.840 29.700 -0.061 0.000 0.748 56 E HN 0.023 nan 8.360 nan 0.000 0.449 57 V N 1.071 120.954 119.914 -0.051 0.000 2.358 57 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 57 V C 2.252 178.366 176.094 0.034 0.000 1.047 57 V CA 1.480 63.790 62.300 0.017 0.000 1.035 57 V CB -0.340 31.480 31.823 -0.005 0.000 0.658 57 V HN 0.326 nan 8.190 nan 0.000 0.452 58 I N -0.349 120.141 120.570 -0.133 0.000 2.142 58 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 58 I C 2.228 178.276 176.117 -0.115 0.000 1.078 58 I CA 1.678 62.824 61.300 -0.257 0.000 1.343 58 I CB -0.313 37.336 38.000 -0.584 0.000 1.046 58 I HN 0.242 nan 8.210 nan 0.000 0.405 59 L N 0.265 121.425 121.223 -0.105 0.000 2.362 59 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 59 L C 2.388 179.199 176.870 -0.098 0.000 1.134 59 L CA 0.689 55.491 54.840 -0.063 0.000 0.807 59 L CB -0.537 41.491 42.059 -0.053 0.000 0.927 59 L HN 0.200 nan 8.230 nan 0.000 0.447 60 K N -0.259 120.064 120.400 -0.128 0.000 2.167 60 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 60 K C 1.869 178.209 176.600 -0.435 0.000 1.052 60 K CA 1.243 57.380 56.287 -0.250 0.000 0.956 60 K CB -0.046 32.292 32.500 -0.269 0.000 0.735 60 K HN 0.210 nan 8.250 nan 0.000 0.451 61 F N -0.915 118.786 119.950 -0.415 0.000 2.530 61 F HA 0.095 4.622 4.527 -0.000 0.000 0.292 61 F C 0.325 175.412 175.800 -1.188 0.000 1.109 61 F CA 0.349 57.880 58.000 -0.783 0.000 1.450 61 F CB 0.394 38.856 39.000 -0.895 0.000 1.114 61 F HN -0.196 nan 8.300 nan 0.000 0.560 62 F N 0.422 120.330 119.950 -0.070 0.000 2.794 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.353 62 F C -1.848 173.862 175.800 -0.150 0.000 1.371 62 F CA -2.635 55.210 58.000 -0.259 0.000 1.173 62 F CB 0.222 38.788 39.000 -0.723 0.000 1.693 62 F HN -0.262 nan 8.300 nan 0.000 0.606 63 P HA -0.176 nan 4.420 nan 0.000 0.221 63 P C 0.750 178.109 177.300 0.097 0.000 1.145 63 P CA 1.550 64.667 63.100 0.028 0.000 0.795 63 P CB 0.290 31.981 31.700 -0.016 0.000 0.775 64 D N -1.915 118.574 120.400 0.149 0.000 2.289 64 D HA -0.100 4.540 4.640 -0.000 0.000 0.207 64 D C 0.843 177.347 176.300 0.340 0.000 0.966 64 D CA 0.302 54.432 54.000 0.217 0.000 0.868 64 D CB -1.194 39.748 40.800 0.236 0.000 0.943 64 D HN 0.328 nan 8.370 nan 0.000 0.514 65 H N 0.495 119.690 119.070 0.209 0.000 2.603 65 H HA 0.258 4.813 4.556 -0.000 0.000 0.370 65 H C 0.091 175.531 175.328 0.187 0.000 1.225 65 H CA -0.400 55.789 56.048 0.235 0.000 1.410 65 H CB 1.315 31.313 29.762 0.393 0.000 1.495 65 H HN 0.073 nan 8.280 nan 0.000 0.602 66 E N 1.305 121.675 120.200 0.284 0.000 2.195 66 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 66 E C -1.503 175.177 176.600 0.132 0.000 0.923 66 E CA -0.793 55.690 56.400 0.138 0.000 0.790 66 E CB 1.474 31.194 29.700 0.032 0.000 1.155 66 E HN 0.209 nan 8.360 nan 0.000 0.402 67 V N 3.882 123.821 119.914 0.042 0.000 2.581 67 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 67 V C -0.233 175.797 176.094 -0.107 0.000 1.041 67 V CA -0.595 61.703 62.300 -0.004 0.000 0.907 67 V CB 1.564 33.374 31.823 -0.021 0.000 0.994 67 V HN 0.610 nan 8.190 nan 0.000 0.442 68 V N 1.578 121.380 119.914 -0.186 0.000 3.158 68 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 68 V C 0.634 176.654 176.094 -0.122 0.000 1.181 68 V CA 0.067 62.253 62.300 -0.191 0.000 1.054 68 V CB 1.978 33.577 31.823 -0.373 0.000 1.085 68 V HN 1.111 nan 8.190 nan 0.000 0.446 69 G N 0.790 109.452 108.800 -0.229 0.000 2.321 69 G HA2 0.058 4.018 3.960 -0.000 0.000 0.219 69 G HA3 0.058 4.018 3.960 -0.000 0.000 0.219 69 G C -0.176 173.840 174.900 -1.473 0.000 1.057 69 G CA 0.409 45.056 45.100 -0.755 0.000 0.849 69 G HN 1.170 nan 8.290 nan 0.000 0.520 80 E N -0.067 120.039 120.200 -0.156 0.000 4.071 80 E HA -0.280 4.070 4.350 -0.000 0.000 0.355 80 E C -1.375 174.860 176.600 -0.607 0.000 0.653 80 E CA 1.512 57.715 56.400 -0.329 0.000 1.298 80 E CB -1.020 28.478 29.700 -0.337 0.000 1.712 80 E HN 0.761 nan 8.360 nan 0.000 0.416 81 Y N 0.237 120.357 120.300 -0.299 0.000 2.344 81 Y HA 0.496 5.046 4.550 -0.000 0.000 0.328 81 Y C -0.205 175.424 175.900 -0.451 0.000 1.067 81 Y CA -0.588 57.174 58.100 -0.562 0.000 1.247 81 Y CB 1.299 39.136 38.460 -1.037 0.000 1.113 81 Y HN -0.048 nan 8.280 nan 0.000 0.465 82 R N 1.924 122.253 120.500 -0.286 0.000 2.562 82 R HA 0.471 4.811 4.340 -0.000 0.000 0.298 82 R C -1.694 174.404 176.300 -0.338 0.000 0.961 82 R CA -0.797 55.137 56.100 -0.277 0.000 0.881 82 R CB 1.890 31.997 30.300 -0.321 0.000 1.159 82 R HN 0.511 nan 8.270 nan 0.000 0.450 83 W N 3.180 124.324 121.300 -0.259 0.000 2.376 83 W HA 0.373 5.032 4.660 -0.000 0.000 0.312 83 W C -0.738 175.633 176.519 -0.245 0.000 1.060 83 W CA -0.366 56.912 57.345 -0.112 0.000 1.221 83 W CB 0.801 30.242 29.460 -0.031 0.000 1.281 83 W HN 0.380 nan 8.180 nan 0.000 0.456 84 F N 5.637 125.733 119.950 0.242 0.000 2.385 84 F HA 0.485 5.012 4.527 -0.000 0.000 0.360 84 F C 0.563 176.544 175.800 0.302 0.000 1.122 84 F CA -1.204 56.958 58.000 0.270 0.000 1.090 84 F CB 0.591 39.730 39.000 0.233 0.000 1.150 84 F HN 0.098 nan 8.300 nan 0.000 0.472 85 I N -0.362 120.425 120.570 0.362 0.000 2.569 85 I HA 0.617 4.786 4.170 -0.000 0.000 0.296 85 I C -1.296 174.944 176.117 0.204 0.000 1.028 85 I CA -0.763 60.693 61.300 0.261 0.000 1.082 85 I CB 2.241 40.322 38.000 0.135 0.000 1.264 85 I HN 0.272 nan 8.210 nan 0.000 0.429 86 D N 7.678 128.207 120.400 0.215 0.000 2.453 86 D HA 0.354 4.994 4.640 -0.000 0.000 0.238 86 D C -1.769 174.588 176.300 0.095 0.000 1.088 86 D CA -2.239 51.865 54.000 0.173 0.000 0.854 86 D CB 2.233 43.199 40.800 0.277 0.000 1.076 86 D HN 0.386 nan 8.370 nan 0.000 0.533 87 P HA -0.037 nan 4.420 nan 0.000 0.225 87 P C 0.219 177.518 177.300 -0.001 0.000 1.148 87 P CA 0.241 63.338 63.100 -0.005 0.000 0.779 87 P CB 0.631 32.294 31.700 -0.062 0.000 0.780 88 L N -0.023 121.210 121.223 0.017 0.000 2.847 88 L HA 0.416 4.756 4.340 -0.000 0.000 0.243 88 L C -1.946 174.964 176.870 0.067 0.000 0.978 88 L CA -1.035 53.808 54.840 0.005 0.000 1.030 88 L CB 0.644 42.622 42.059 -0.135 0.000 1.351 88 L HN -0.349 nan 8.230 nan 0.000 0.512 89 D N 3.454 123.930 120.400 0.127 0.000 2.277 89 D HA 0.636 5.276 4.640 -0.000 0.000 0.249 89 D C 1.074 177.480 176.300 0.176 0.000 1.134 89 D CA 1.427 55.514 54.000 0.144 0.000 0.863 89 D CB 1.103 41.984 40.800 0.136 0.000 1.143 89 D HN 1.023 nan 8.370 nan 0.000 0.458 90 G N 2.594 111.489 108.800 0.160 0.000 2.173 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.174 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.174 90 G C 1.096 176.118 174.900 0.203 0.000 1.025 90 G CA 0.232 45.455 45.100 0.205 0.000 0.706 90 G HN 0.548 nan 8.290 nan 0.000 0.499 91 T N 0.515 115.148 114.554 0.132 0.000 2.624 91 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 91 T C 2.352 177.145 174.700 0.156 0.000 1.041 91 T CA 1.775 63.939 62.100 0.108 0.000 1.159 91 T CB -0.168 68.743 68.868 0.070 0.000 0.863 91 T HN 0.588 nan 8.240 nan 0.000 0.434 92 K N 0.802 121.280 120.400 0.130 0.000 2.057 92 K HA -0.072 4.247 4.320 -0.000 0.000 0.207 92 K C 2.405 179.094 176.600 0.148 0.000 1.049 92 K CA 1.280 57.635 56.287 0.113 0.000 0.931 92 K CB -0.248 32.297 32.500 0.075 0.000 0.714 92 K HN 0.221 nan 8.250 nan 0.000 0.440 93 N N 0.645 119.474 118.700 0.214 0.000 2.120 93 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 93 N C 1.662 177.348 175.510 0.293 0.000 1.024 93 N CA 1.144 54.386 53.050 0.320 0.000 0.852 93 N CB -0.531 38.225 38.487 0.448 0.000 1.003 93 N HN 0.249 nan 8.380 nan 0.000 0.424 94 Y N 1.578 121.927 120.300 0.081 0.000 2.165 94 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 94 Y C 2.157 178.025 175.900 -0.053 0.000 1.155 94 Y CA 1.449 59.478 58.100 -0.119 0.000 1.164 94 Y CB -0.246 38.030 38.460 -0.307 0.000 0.978 94 Y HN 0.001 nan 8.280 nan 0.000 0.513 95 I N 0.145 120.770 120.570 0.092 0.000 2.315 95 I HA -0.312 3.857 4.170 -0.000 0.000 0.248 95 I C 1.574 177.642 176.117 -0.081 0.000 1.117 95 I CA 1.276 62.575 61.300 -0.002 0.000 1.404 95 I CB -0.475 37.562 38.000 0.061 0.000 1.071 95 I HN 0.289 nan 8.210 nan 0.000 0.419 96 N N 0.786 119.476 118.700 -0.017 0.000 2.409 96 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 96 N C 1.429 176.914 175.510 -0.040 0.000 1.032 96 N CA 1.259 54.298 53.050 -0.018 0.000 0.898 96 N CB 0.245 38.749 38.487 0.028 0.000 0.971 96 N HN 0.481 nan 8.380 nan 0.000 0.441 97 G N -0.057 108.713 108.800 -0.050 0.000 2.134 97 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.209 97 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.209 97 G C -0.360 174.726 174.900 0.310 0.000 0.993 97 G CA -0.436 44.619 45.100 -0.075 0.000 0.669 97 G HN 0.282 nan 8.290 nan 0.000 0.519 98 F N 2.860 122.907 119.950 0.161 0.000 2.420 98 F HA 0.557 5.084 4.527 -0.000 0.000 0.352 98 F C -0.370 175.591 175.800 0.268 0.000 1.108 98 F CA -2.194 55.894 58.000 0.148 0.000 1.162 98 F CB 1.430 40.489 39.000 0.099 0.000 1.118 98 F HN -0.072 nan 8.300 nan 0.000 0.510 99 P HA -0.150 nan 4.420 nan 0.000 0.225 99 P C 0.487 177.549 177.300 -0.398 0.000 1.148 99 P CA 1.049 63.754 63.100 -0.660 0.000 0.779 99 P CB 0.052 30.780 31.700 -1.620 0.000 0.780 100 I N 2.229 122.583 120.570 -0.360 0.000 2.389 100 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 100 I C 0.315 176.550 176.117 0.198 0.000 1.117 100 I CA 0.180 61.401 61.300 -0.131 0.000 1.317 100 I CB -1.810 36.084 38.000 -0.175 0.000 1.431 100 I HN -0.073 nan 8.210 nan 0.000 0.521 101 F N 3.512 123.475 119.950 0.022 0.000 2.744 101 F HA 0.866 5.393 4.527 -0.000 0.000 0.311 101 F C -0.859 174.965 175.800 0.040 0.000 1.144 101 F CA -1.131 56.910 58.000 0.069 0.000 0.938 101 F CB 1.074 40.178 39.000 0.173 0.000 1.292 101 F HN 0.380 nan 8.300 nan 0.000 0.444 102 A N 0.668 123.608 122.820 0.199 0.000 2.557 102 A HA 0.850 5.170 4.320 -0.000 0.000 0.292 102 A C -2.256 175.426 177.584 0.162 0.000 1.139 102 A CA -0.857 51.236 52.037 0.093 0.000 0.665 102 A CB 1.491 20.514 19.000 0.039 0.000 1.285 102 A HN 1.132 nan 8.150 nan 0.000 0.433 103 V N 0.545 120.559 119.914 0.168 0.000 2.495 103 V HA 0.727 4.847 4.120 -0.000 0.000 0.298 103 V C 0.016 176.226 176.094 0.194 0.000 1.031 103 V CA -0.407 62.003 62.300 0.184 0.000 0.871 103 V CB 1.734 33.690 31.823 0.221 0.000 0.988 103 V HN 0.872 nan 8.190 nan 0.000 0.432 104 S N 3.216 119.026 115.700 0.184 0.000 2.502 104 S HA 0.788 5.257 4.470 -0.000 0.000 0.304 104 S C -1.014 173.724 174.600 0.229 0.000 1.097 104 S CA -0.430 57.892 58.200 0.202 0.000 1.045 104 S CB 1.452 64.769 63.200 0.196 0.000 1.019 104 S HN 0.491 nan 8.310 nan 0.000 0.481 105 V N 4.049 124.116 119.914 0.256 0.000 2.462 105 V HA 0.703 4.823 4.120 -0.000 0.000 0.288 105 V C 0.435 176.754 176.094 0.376 0.000 1.020 105 V CA -0.503 61.989 62.300 0.319 0.000 0.857 105 V CB 1.289 33.278 31.823 0.277 0.000 1.013 105 V HN 0.911 nan 8.190 nan 0.000 0.431 106 G N 3.292 112.327 108.800 0.391 0.000 2.481 106 G HA2 0.758 4.718 3.960 -0.000 0.000 0.315 106 G HA3 0.758 4.718 3.960 -0.000 0.000 0.315 106 G C -1.867 173.123 174.900 0.151 0.000 1.231 106 G CA -0.747 44.515 45.100 0.270 0.000 0.968 106 G HN 0.566 nan 8.290 nan 0.000 0.482 107 L N 2.003 123.122 121.223 -0.173 0.000 2.362 107 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 107 L C -0.267 176.422 176.870 -0.301 0.000 0.998 107 L CA -0.973 53.503 54.840 -0.606 0.000 0.820 107 L CB 2.105 43.328 42.059 -1.394 0.000 1.270 107 L HN 0.681 nan 8.230 nan 0.000 0.415 108 V N 2.273 122.042 119.914 -0.241 0.000 2.628 108 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 108 V C -0.850 175.105 176.094 -0.231 0.000 1.045 108 V CA -0.741 61.472 62.300 -0.144 0.000 0.905 108 V CB 1.685 33.450 31.823 -0.096 0.000 0.997 108 V HN 0.921 nan 8.190 nan 0.000 0.436 109 K N 3.647 123.921 120.400 -0.210 0.000 2.307 109 K HA 0.651 4.970 4.320 -0.000 0.000 0.263 109 K C 0.897 177.341 176.600 -0.260 0.000 0.973 109 K CA 0.464 56.519 56.287 -0.387 0.000 0.846 109 K CB 1.026 33.328 32.500 -0.331 0.000 1.100 109 K HN 1.671 nan 8.250 nan 0.000 0.438 110 G N 4.255 112.882 108.800 -0.288 0.000 3.181 110 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.322 110 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.322 110 G C 0.395 175.274 174.900 -0.036 0.000 1.246 110 G CA 0.641 45.654 45.100 -0.146 0.000 0.989 110 G HN 0.721 nan 8.290 nan 0.000 0.607 111 E N 0.927 121.156 120.200 0.050 0.000 2.715 111 E HA 0.250 4.600 4.350 -0.000 0.000 0.224 111 E C 0.237 176.985 176.600 0.246 0.000 0.962 111 E CA 0.109 56.659 56.400 0.249 0.000 1.145 111 E CB 1.224 31.047 29.700 0.205 0.000 1.083 111 E HN 0.573 nan 8.360 nan 0.000 0.506 112 E N 2.468 122.734 120.200 0.111 0.000 2.151 112 E HA 0.273 4.622 4.350 -0.000 0.000 0.275 112 E C -2.715 173.930 176.600 0.075 0.000 0.936 112 E CA -2.622 53.833 56.400 0.091 0.000 0.777 112 E CB 1.477 31.200 29.700 0.038 0.000 1.108 112 E HN -0.227 nan 8.360 nan 0.000 0.401 113 P HA 0.086 nan 4.420 nan 0.000 0.276 113 P C 0.006 177.335 177.300 0.048 0.000 1.253 113 P CA 0.265 63.405 63.100 0.067 0.000 0.766 113 P CB 0.422 32.168 31.700 0.076 0.000 0.845 114 I N 0.635 121.215 120.570 0.017 0.000 4.433 114 I HA 0.291 4.461 4.170 -0.000 0.000 0.322 114 I C -0.324 175.834 176.117 0.069 0.000 1.284 114 I CA 0.033 61.360 61.300 0.045 0.000 1.269 114 I CB 0.646 38.676 38.000 0.051 0.000 1.219 114 I HN -0.086 nan 8.210 nan 0.000 0.436 115 V N 1.586 121.520 119.914 0.033 0.000 2.841 115 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 115 V C -0.187 175.979 176.094 0.119 0.000 1.090 115 V CA -0.379 61.978 62.300 0.096 0.000 0.930 115 V CB 1.596 33.472 31.823 0.088 0.000 1.014 115 V HN 0.361 nan 8.190 nan 0.000 0.425 116 G N 1.737 110.657 108.800 0.199 0.000 2.746 116 G HA2 0.847 4.807 3.960 -0.000 0.000 0.297 116 G HA3 0.847 4.807 3.960 -0.000 0.000 0.297 116 G C -1.359 173.716 174.900 0.291 0.000 1.426 116 G CA -0.126 45.106 45.100 0.220 0.000 0.989 116 G HN 1.241 nan 8.290 nan 0.000 0.520 117 A N 0.609 123.603 122.820 0.291 0.000 2.427 117 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 117 A C -1.318 176.440 177.584 0.289 0.000 1.036 117 A CA -0.603 51.626 52.037 0.320 0.000 0.701 117 A CB 2.113 21.277 19.000 0.273 0.000 1.250 117 A HN 1.396 nan 8.150 nan 0.000 0.412 118 V N 3.181 123.293 119.914 0.330 0.000 2.488 118 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 118 V C -1.388 174.945 176.094 0.398 0.000 1.027 118 V CA -0.437 62.034 62.300 0.286 0.000 0.862 118 V CB 1.286 33.206 31.823 0.162 0.000 1.008 118 V HN 0.838 nan 8.190 nan 0.000 0.428 119 Y N 5.928 126.343 120.300 0.192 0.000 2.342 119 Y HA 0.740 5.289 4.550 -0.000 0.000 0.334 119 Y C -0.789 175.192 175.900 0.135 0.000 1.067 119 Y CA -1.464 56.744 58.100 0.180 0.000 1.128 119 Y CB 1.724 40.261 38.460 0.129 0.000 1.200 119 Y HN 0.501 nan 8.280 nan 0.000 0.464 120 L N 9.849 130.827 121.223 -0.410 0.000 2.335 120 L HA 0.418 4.758 4.340 -0.000 0.000 0.268 120 L C -1.842 174.526 176.870 -0.837 0.000 1.037 120 L CA -1.802 52.761 54.840 -0.462 0.000 0.895 120 L CB 1.271 43.275 42.059 -0.092 0.000 1.266 120 L HN 0.531 nan 8.230 nan 0.000 0.439 121 P HA -0.277 nan 4.420 nan 0.000 0.216 121 P C 1.409 178.486 177.300 -0.372 0.000 1.154 121 P CA 1.462 64.214 63.100 -0.580 0.000 0.865 121 P CB 0.076 31.730 31.700 -0.076 0.000 0.789 122 Y N -1.111 118.778 120.300 -0.686 0.000 2.200 122 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 122 Y C 1.789 177.320 175.900 -0.616 0.000 1.137 122 Y CA 1.533 59.211 58.100 -0.704 0.000 1.163 122 Y CB -0.707 37.116 38.460 -1.061 0.000 0.988 122 Y HN -0.161 nan 8.280 nan 0.000 0.518 123 F N 0.024 119.917 119.950 -0.094 0.000 2.776 123 F HA 0.126 4.653 4.527 -0.000 0.000 0.300 123 F C 0.839 176.597 175.800 -0.070 0.000 1.116 123 F CA 0.765 58.740 58.000 -0.041 0.000 1.375 123 F CB -0.226 38.763 39.000 -0.019 0.000 1.109 123 F HN -0.072 nan 8.300 nan 0.000 0.585 124 D N 1.316 121.724 120.400 0.014 0.000 2.708 124 D HA -0.209 4.431 4.640 -0.000 0.000 0.236 124 D C -0.544 175.895 176.300 0.231 0.000 1.146 124 D CA 0.482 54.562 54.000 0.133 0.000 0.662 124 D CB -0.715 40.154 40.800 0.115 0.000 1.059 124 D HN 0.031 nan 8.370 nan 0.000 0.428 125 K N 0.597 121.107 120.400 0.183 0.000 2.307 125 K HA 0.497 4.817 4.320 -0.000 0.000 0.263 125 K C -0.345 176.439 176.600 0.306 0.000 0.973 125 K CA -1.043 55.338 56.287 0.156 0.000 0.846 125 K CB 1.745 34.283 32.500 0.064 0.000 1.100 125 K HN 0.190 nan 8.250 nan 0.000 0.438 126 L N 4.191 125.591 121.223 0.296 0.000 2.298 126 L HA 0.381 4.720 4.340 -0.000 0.000 0.284 126 L C -1.471 175.609 176.870 0.350 0.000 1.013 126 L CA -0.472 54.630 54.840 0.436 0.000 0.824 126 L CB 0.440 42.672 42.059 0.289 0.000 1.221 126 L HN 0.375 nan 8.230 nan 0.000 0.418 127 Y N 5.358 125.879 120.300 0.368 0.000 2.320 127 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 127 Y C -0.367 175.787 175.900 0.425 0.000 1.055 127 Y CA -0.100 58.173 58.100 0.289 0.000 1.143 127 Y CB 1.041 39.592 38.460 0.151 0.000 1.193 127 Y HN 0.590 nan 8.280 nan 0.000 0.477 128 W N 0.997 122.465 121.300 0.280 0.000 3.118 128 W HA 0.854 5.514 4.660 -0.000 0.000 0.328 128 W C -0.870 175.812 176.519 0.272 0.000 1.239 128 W CA -1.987 55.500 57.345 0.236 0.000 1.176 128 W CB 1.353 30.912 29.460 0.164 0.000 1.433 128 W HN 0.805 nan 8.180 nan 0.000 0.562 129 G N -0.152 108.911 108.800 0.439 0.000 2.601 129 G HA2 0.793 4.753 3.960 -0.000 0.000 0.291 129 G HA3 0.793 4.753 3.960 -0.000 0.000 0.291 129 G C -2.304 172.765 174.900 0.282 0.000 1.456 129 G CA -0.143 45.134 45.100 0.295 0.000 0.804 129 G HN 1.256 nan 8.290 nan 0.000 0.499 130 A N 0.346 123.303 122.820 0.228 0.000 2.566 130 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 130 A C -0.253 177.416 177.584 0.141 0.000 1.059 130 A CA -0.659 51.491 52.037 0.188 0.000 0.691 130 A CB 1.530 20.659 19.000 0.216 0.000 1.282 130 A HN 1.016 nan 8.150 nan 0.000 0.401 131 K N 0.897 121.365 120.400 0.113 0.000 2.477 131 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 131 K C 1.343 177.993 176.600 0.084 0.000 1.054 131 K CA 1.953 58.292 56.287 0.087 0.000 1.135 131 K CB -0.190 32.357 32.500 0.078 0.000 0.854 131 K HN 2.160 nan 8.250 nan 0.000 0.484 132 G N 3.439 112.279 108.800 0.066 0.000 2.245 132 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 132 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 132 G C 0.577 175.522 174.900 0.076 0.000 0.985 132 G CA 0.497 45.633 45.100 0.059 0.000 0.625 132 G HN 0.600 nan 8.290 nan 0.000 0.536 133 L N 0.655 121.945 121.223 0.110 0.000 2.616 133 L HA 0.507 4.847 4.340 -0.000 0.000 0.229 133 L C 1.547 178.530 176.870 0.188 0.000 1.110 133 L CA 0.441 55.380 54.840 0.165 0.000 0.884 133 L CB -0.133 42.056 42.059 0.217 0.000 1.115 133 L HN 1.154 nan 8.230 nan 0.000 0.481 134 G N 0.626 109.465 108.800 0.065 0.000 2.746 134 G HA2 0.035 3.994 3.960 -0.000 0.000 0.685 134 G HA3 0.035 3.994 3.960 -0.000 0.000 0.685 134 G C -0.670 174.100 174.900 -0.218 0.000 1.350 134 G CA -0.478 44.547 45.100 -0.125 0.000 0.837 134 G HN 0.348 nan 8.290 nan 0.000 0.564 135 A N 0.056 122.589 122.820 -0.477 0.000 2.324 135 A HA 0.970 5.290 4.320 -0.000 0.000 0.330 135 A C -0.767 176.303 177.584 -0.857 0.000 1.165 135 A CA -0.401 51.387 52.037 -0.415 0.000 0.813 135 A CB 1.086 19.967 19.000 -0.200 0.000 1.197 135 A HN 1.511 nan 8.150 nan 0.000 0.484 136 Y N -0.538 119.396 120.300 -0.611 0.000 2.644 136 Y HA 0.647 5.196 4.550 -0.000 0.000 0.338 136 Y C -0.331 175.197 175.900 -0.620 0.000 1.119 136 Y CA -0.995 56.623 58.100 -0.804 0.000 1.060 136 Y CB 2.327 39.798 38.460 -1.649 0.000 1.294 136 Y HN 0.603 nan 8.280 nan 0.000 0.472 137 V N 2.777 122.533 119.914 -0.264 0.000 2.568 137 V HA 0.407 4.527 4.120 -0.000 0.000 0.276 137 V C -1.206 174.854 176.094 -0.057 0.000 1.002 137 V CA -0.761 61.352 62.300 -0.311 0.000 0.879 137 V CB 0.396 31.807 31.823 -0.687 0.000 1.040 137 V HN 0.890 nan 8.190 nan 0.000 0.457 138 N N 4.631 123.453 118.700 0.204 0.000 2.756 138 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 138 N C 1.043 176.687 175.510 0.224 0.000 1.062 138 N CA 2.015 55.195 53.050 0.217 0.000 0.696 138 N CB -1.232 37.303 38.487 0.081 0.000 0.946 138 N HN 1.859 nan 8.380 nan 0.000 0.548 139 G N -1.077 107.955 108.800 0.387 0.000 2.162 139 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 139 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 139 G C 0.011 175.031 174.900 0.201 0.000 0.976 139 G CA 0.812 46.090 45.100 0.297 0.000 0.655 139 G HN 0.733 nan 8.290 nan 0.000 0.533 140 K N 0.132 120.612 120.400 0.134 0.000 2.307 140 K HA 0.612 4.932 4.320 -0.000 0.000 0.263 140 K C 0.488 177.068 176.600 -0.034 0.000 0.973 140 K CA -1.085 55.233 56.287 0.053 0.000 0.846 140 K CB 0.823 33.318 32.500 -0.008 0.000 1.100 140 K HN 0.171 nan 8.250 nan 0.000 0.438 141 R N 4.464 124.904 120.500 -0.100 0.000 2.537 141 R HA 0.217 4.557 4.340 -0.000 0.000 0.280 141 R C -0.057 176.066 176.300 -0.295 0.000 1.058 141 R CA 0.039 55.884 56.100 -0.426 0.000 1.057 141 R CB 0.268 30.346 30.300 -0.369 0.000 0.973 141 R HN 0.700 nan 8.270 nan 0.000 0.438 142 I N -0.208 120.157 120.570 -0.341 0.000 3.002 142 I HA 0.665 4.835 4.170 -0.000 0.000 0.310 142 I C -1.308 174.712 176.117 -0.161 0.000 1.087 142 I CA -1.296 59.892 61.300 -0.187 0.000 1.017 142 I CB 2.469 40.404 38.000 -0.108 0.000 1.226 142 I HN 0.692 nan 8.210 nan 0.000 0.443 143 K N 2.328 122.670 120.400 -0.096 0.000 2.562 143 K HA 0.595 4.915 4.320 -0.000 0.000 0.267 143 K C -0.818 175.758 176.600 -0.040 0.000 0.938 143 K CA -0.988 55.255 56.287 -0.073 0.000 0.840 143 K CB 1.966 34.421 32.500 -0.075 0.000 1.390 143 K HN 0.645 nan 8.250 nan 0.000 0.428 144 V N -0.820 119.080 119.914 -0.023 0.000 3.376 144 V HA 0.207 4.327 4.120 -0.000 0.000 0.303 144 V C 0.156 176.244 176.094 -0.009 0.000 1.100 144 V CA -0.311 61.987 62.300 -0.003 0.000 1.126 144 V CB 0.053 31.884 31.823 0.014 0.000 1.085 144 V HN 0.978 nan 8.190 nan 0.000 0.480 145 K N 0.230 120.631 120.400 0.001 0.000 2.109 145 K HA 0.525 4.844 4.320 -0.000 0.000 0.243 145 K C -1.001 175.599 176.600 0.001 0.000 1.006 145 K CA -0.782 55.501 56.287 -0.007 0.000 0.917 145 K CB 0.924 33.418 32.500 -0.010 0.000 1.081 145 K HN 0.677 nan 8.250 nan 0.000 0.468 146 D N 0.743 121.138 120.400 -0.009 0.000 2.193 146 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 146 D C -0.822 175.476 176.300 -0.003 0.000 1.034 146 D CA -0.307 53.688 54.000 -0.007 0.000 0.902 146 D CB 0.935 41.723 40.800 -0.019 0.000 1.182 146 D HN 0.565 nan 8.370 nan 0.000 0.436 147 N N 0.953 119.657 118.700 0.006 0.000 2.430 147 N HA 0.068 4.808 4.740 -0.000 0.000 0.290 147 N C -0.322 175.192 175.510 0.007 0.000 1.063 147 N CA -0.200 52.858 53.050 0.013 0.000 0.883 147 N CB 1.509 40.019 38.487 0.039 0.000 1.465 147 N HN 0.298 nan 8.380 nan 0.000 0.493 148 E N 1.049 121.246 120.200 -0.004 0.000 2.290 148 E HA 0.088 4.437 4.350 -0.000 0.000 0.197 148 E C 0.014 176.625 176.600 0.019 0.000 0.948 148 E CA -0.013 56.385 56.400 -0.003 0.000 0.895 148 E CB 0.465 30.150 29.700 -0.025 0.000 0.865 148 E HN 0.321 nan 8.360 nan 0.000 0.486 149 S N 0.184 115.920 115.700 0.061 0.000 2.519 149 S HA 0.280 4.750 4.470 -0.000 0.000 0.309 149 S C 0.375 175.018 174.600 0.073 0.000 1.100 149 S CA -0.644 57.620 58.200 0.106 0.000 1.059 149 S CB 1.375 64.764 63.200 0.316 0.000 1.008 149 S HN 0.216 nan 8.310 nan 0.000 0.478 150 L N 5.057 126.262 121.223 -0.030 0.000 2.131 150 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 150 L C 2.379 179.193 176.870 -0.093 0.000 1.092 150 L CA 1.385 56.167 54.840 -0.097 0.000 0.759 150 L CB -0.176 41.729 42.059 -0.257 0.000 0.903 150 L HN 0.793 nan 8.230 nan 0.000 0.435 151 K N -2.228 118.099 120.400 -0.122 0.000 2.555 151 K HA -0.114 4.206 4.320 -0.000 0.000 0.193 151 K C 1.124 177.577 176.600 -0.245 0.000 1.032 151 K CA 0.851 57.023 56.287 -0.191 0.000 1.004 151 K CB -0.163 32.196 32.500 -0.236 0.000 0.804 151 K HN 0.439 nan 8.250 nan 0.000 0.496 152 H N 0.301 119.350 119.070 -0.035 0.000 2.740 152 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 152 H C 0.442 175.773 175.328 0.005 0.000 0.978 152 H CA 0.171 56.210 56.048 -0.016 0.000 1.198 152 H CB 0.634 30.385 29.762 -0.017 0.000 1.467 152 H HN 0.295 nan 8.280 nan 0.000 0.511 153 A N 1.052 123.938 122.820 0.111 0.000 2.386 153 A HA 0.487 4.807 4.320 -0.000 0.000 0.248 153 A C 0.785 178.450 177.584 0.135 0.000 1.082 153 A CA 0.380 52.486 52.037 0.114 0.000 0.789 153 A CB 0.213 19.274 19.000 0.102 0.000 1.025 153 A HN 0.329 nan 8.150 nan 0.000 0.490 154 G N -0.255 108.669 108.800 0.206 0.000 2.470 154 G HA2 0.553 4.513 3.960 -0.000 0.000 0.320 154 G HA3 0.553 4.513 3.960 -0.000 0.000 0.320 154 G C -1.192 173.919 174.900 0.352 0.000 1.245 154 G CA -0.306 44.995 45.100 0.334 0.000 0.935 154 G HN 0.806 nan 8.290 nan 0.000 0.476 155 V N 2.252 122.284 119.914 0.198 0.000 2.656 155 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 155 V C 0.077 176.105 176.094 -0.110 0.000 1.051 155 V CA -0.733 61.610 62.300 0.071 0.000 0.893 155 V CB 1.952 33.848 31.823 0.122 0.000 0.999 155 V HN 0.846 nan 8.190 nan 0.000 0.426 156 V N 3.427 123.176 119.914 -0.275 0.000 2.483 156 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 156 V C -0.760 175.304 176.094 -0.051 0.000 1.035 156 V CA -0.573 61.516 62.300 -0.351 0.000 0.896 156 V CB 1.019 32.483 31.823 -0.599 0.000 0.986 156 V HN 0.898 nan 8.190 nan 0.000 0.447 157 Y N 1.284 121.521 120.300 -0.104 0.000 2.705 157 Y HA 1.056 5.606 4.550 -0.000 0.000 0.332 157 Y C -0.065 175.792 175.900 -0.072 0.000 1.157 157 Y CA -0.819 57.272 58.100 -0.014 0.000 1.091 157 Y CB 1.819 40.366 38.460 0.146 0.000 1.301 157 Y HN 1.163 nan 8.280 nan 0.000 0.488 158 G N 0.627 109.511 108.800 0.140 0.000 2.503 158 G HA2 0.515 4.474 3.960 -0.000 0.000 0.305 158 G HA3 0.515 4.474 3.960 -0.000 0.000 0.305 158 G C -2.067 172.867 174.900 0.057 0.000 1.575 158 G CA -0.810 44.216 45.100 -0.124 0.000 0.890 158 G HN 1.142 nan 8.290 nan 0.000 0.612 159 F N 0.193 120.142 119.950 -0.002 0.000 2.654 159 F HA 0.859 5.385 4.527 -0.000 0.000 0.308 159 F C -2.492 173.248 175.800 -0.100 0.000 1.108 159 F CA -2.377 55.518 58.000 -0.175 0.000 0.957 159 F CB 1.188 39.791 39.000 -0.661 0.000 1.309 159 F HN 0.462 nan 8.300 nan 0.000 0.446 160 P HA 0.184 nan 4.420 nan 0.000 0.274 160 P C 0.326 177.746 177.300 0.201 0.000 1.231 160 P CA -0.223 62.959 63.100 0.137 0.000 0.790 160 P CB 1.726 33.500 31.700 0.124 0.000 0.951 161 S N 1.766 117.541 115.700 0.124 0.000 2.371 161 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 161 S C 0.927 175.593 174.600 0.111 0.000 1.029 161 S CA 0.520 58.790 58.200 0.116 0.000 0.978 161 S CB -0.271 62.966 63.200 0.062 0.000 0.833 161 S HN 0.350 nan 8.310 nan 0.000 0.466 162 R N 2.600 123.158 120.500 0.096 0.000 2.423 162 R HA 0.468 4.808 4.340 -0.000 0.000 0.293 162 R C -0.571 175.790 176.300 0.102 0.000 1.196 162 R CA -0.100 56.049 56.100 0.082 0.000 1.262 162 R CB 1.101 31.438 30.300 0.061 0.000 1.116 162 R HN 0.557 nan 8.270 nan 0.000 0.566 163 S N 0.063 115.841 115.700 0.129 0.000 2.651 163 S HA 0.348 4.818 4.470 -0.000 0.000 0.291 163 S C 1.095 175.762 174.600 0.112 0.000 1.141 163 S CA -0.977 57.320 58.200 0.161 0.000 1.027 163 S CB 2.321 65.702 63.200 0.302 0.000 1.043 163 S HN 0.633 nan 8.310 nan 0.000 0.530 164 R N 1.184 121.752 120.500 0.113 0.000 2.073 164 R HA -0.021 4.318 4.340 -0.000 0.000 0.234 164 R C 0.635 176.954 176.300 0.031 0.000 1.134 164 R CA 0.831 56.972 56.100 0.069 0.000 0.952 164 R CB -0.074 30.272 30.300 0.076 0.000 0.850 164 R HN 0.653 nan 8.270 nan 0.000 0.433 165 R N 0.787 121.306 120.500 0.032 0.000 2.649 165 R HA 0.037 4.377 4.340 -0.000 0.000 0.270 165 R C -0.599 175.587 176.300 -0.190 0.000 1.105 165 R CA -0.334 55.692 56.100 -0.124 0.000 1.193 165 R CB 0.331 30.457 30.300 -0.290 0.000 1.120 165 R HN 0.169 nan 8.270 nan 0.000 0.561 166 D N 0.644 120.878 120.400 -0.277 0.000 2.308 166 D HA 0.014 4.654 4.640 -0.000 0.000 0.251 166 D C 1.150 177.216 176.300 -0.389 0.000 1.127 166 D CA -0.047 53.805 54.000 -0.246 0.000 0.876 166 D CB 0.750 41.431 40.800 -0.198 0.000 1.176 166 D HN 0.459 nan 8.370 nan 0.000 0.446 167 I N 2.883 123.305 120.570 -0.246 0.000 2.502 167 I HA -0.298 3.872 4.170 -0.000 0.000 0.258 167 I C 1.767 177.673 176.117 -0.353 0.000 1.172 167 I CA 1.358 62.505 61.300 -0.255 0.000 1.430 167 I CB -0.028 37.909 38.000 -0.104 0.000 1.086 167 I HN 0.517 nan 8.210 nan 0.000 0.440 168 S N 1.029 116.551 115.700 -0.298 0.000 2.383 168 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 168 S C 1.923 176.305 174.600 -0.364 0.000 1.030 168 S CA 1.410 59.447 58.200 -0.271 0.000 1.002 168 S CB -0.845 62.241 63.200 -0.191 0.000 0.829 168 S HN 0.579 nan 8.310 nan 0.000 0.467 169 I N 0.153 120.434 120.570 -0.483 0.000 2.179 169 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 169 I C 2.362 178.115 176.117 -0.607 0.000 1.088 169 I CA 1.600 62.579 61.300 -0.535 0.000 1.357 169 I CB -0.559 37.051 38.000 -0.651 0.000 1.051 169 I HN 0.257 nan 8.210 nan 0.000 0.409 170 Y N 0.732 120.671 120.300 -0.602 0.000 2.242 170 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 170 Y C 2.405 177.947 175.900 -0.598 0.000 1.137 170 Y CA 0.755 58.361 58.100 -0.823 0.000 1.181 170 Y CB -0.896 36.687 38.460 -1.463 0.000 0.989 170 Y HN 0.089 nan 8.280 nan 0.000 0.527 171 L N -0.363 120.632 121.223 -0.379 0.000 2.141 171 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 171 L C 1.872 178.620 176.870 -0.204 0.000 1.094 171 L CA 1.443 56.131 54.840 -0.254 0.000 0.763 171 L CB -0.603 41.311 42.059 -0.241 0.000 0.908 171 L HN 0.314 nan 8.230 nan 0.000 0.437 172 N N 0.232 118.700 118.700 -0.387 0.000 2.106 172 N HA -0.129 4.610 4.740 -0.000 0.000 0.188 172 N C 1.975 177.115 175.510 -0.616 0.000 1.029 172 N CA 0.896 53.563 53.050 -0.639 0.000 0.848 172 N CB 0.028 37.796 38.487 -1.198 0.000 1.007 172 N HN 0.201 nan 8.380 nan 0.000 0.423 173 I N 0.341 120.619 120.570 -0.486 0.000 2.208 173 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 173 I C 2.040 178.135 176.117 -0.038 0.000 1.097 173 I CA 1.090 62.291 61.300 -0.165 0.000 1.363 173 I CB -0.278 37.691 38.000 -0.053 0.000 1.051 173 I HN 0.168 nan 8.210 nan 0.000 0.413 174 F N 2.075 121.921 119.950 -0.174 0.000 2.102 174 F HA -0.247 4.279 4.527 -0.000 0.000 0.298 174 F C 2.444 178.199 175.800 -0.075 0.000 1.105 174 F CA 1.766 59.670 58.000 -0.159 0.000 1.239 174 F CB -0.240 38.632 39.000 -0.214 0.000 0.991 174 F HN -0.150 nan 8.300 nan 0.000 0.474 175 K N 0.136 120.633 120.400 0.161 0.000 1.991 175 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 175 K C 1.759 178.506 176.600 0.244 0.000 1.049 175 K CA 2.042 58.436 56.287 0.178 0.000 0.932 175 K CB -0.668 31.979 32.500 0.245 0.000 0.717 175 K HN 0.206 nan 8.250 nan 0.000 0.441 176 D N 0.497 121.021 120.400 0.208 0.000 2.133 176 D HA -0.170 4.470 4.640 -0.000 0.000 0.192 176 D C 1.873 178.341 176.300 0.281 0.000 1.001 176 D CA 1.199 55.360 54.000 0.270 0.000 0.844 176 D CB -0.214 40.718 40.800 0.221 0.000 0.944 176 D HN -0.053 nan 8.370 nan 0.000 0.447 177 V N 0.136 120.115 119.914 0.108 0.000 2.453 177 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 177 V C 1.951 178.105 176.094 0.100 0.000 1.048 177 V CA 1.022 63.410 62.300 0.146 0.000 1.049 177 V CB -0.518 31.276 31.823 -0.048 0.000 0.672 177 V HN 0.150 nan 8.190 nan 0.000 0.457 178 F N 0.497 120.275 119.950 -0.287 0.000 2.095 178 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 178 F C 2.184 177.832 175.800 -0.253 0.000 1.104 178 F CA 1.696 59.426 58.000 -0.450 0.000 1.232 178 F CB -0.453 38.081 39.000 -0.777 0.000 0.987 178 F HN 0.190 nan 8.300 nan 0.000 0.475 179 Y N 0.447 120.713 120.300 -0.055 0.000 2.421 179 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 179 Y C 2.273 178.100 175.900 -0.123 0.000 1.136 179 Y CA 1.240 59.276 58.100 -0.108 0.000 1.255 179 Y CB -0.399 38.083 38.460 0.037 0.000 0.991 179 Y HN 0.126 nan 8.280 nan 0.000 0.552 180 E N -0.359 119.884 120.200 0.071 0.000 2.251 180 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 180 E C 0.736 177.254 176.600 -0.137 0.000 0.964 180 E CA 0.513 56.879 56.400 -0.056 0.000 0.868 180 E CB -0.207 29.391 29.700 -0.170 0.000 0.828 180 E HN 0.237 nan 8.360 nan 0.000 0.481 181 V N -1.921 117.935 119.914 -0.096 0.000 2.973 181 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 181 V C 1.414 177.422 176.094 -0.143 0.000 1.066 181 V CA -0.032 62.213 62.300 -0.091 0.000 1.021 181 V CB 1.276 33.110 31.823 0.017 0.000 1.076 181 V HN 0.076 nan 8.190 nan 0.000 0.462 182 G N 1.526 110.271 108.800 -0.092 0.000 2.418 182 G HA2 0.174 4.133 3.960 -0.000 0.000 0.217 182 G HA3 0.174 4.133 3.960 -0.000 0.000 0.217 182 G C 0.641 175.503 174.900 -0.063 0.000 1.158 182 G CA 1.133 46.176 45.100 -0.094 0.000 0.771 182 G HN 1.554 nan 8.290 nan 0.000 0.545 186 R N 2.696 122.928 120.500 -0.446 0.000 2.587 186 R HA 0.338 4.678 4.340 -0.000 0.000 0.283 186 R C -1.686 174.449 176.300 -0.276 0.000 1.472 186 R CA -1.284 54.438 56.100 -0.631 0.000 1.578 186 R CB 0.526 30.342 30.300 -0.807 0.000 1.130 186 R HN 0.259 nan 8.270 nan 0.000 0.602 187 P HA 0.048 nan 4.420 nan 0.000 0.217 187 P C 0.490 177.845 177.300 0.092 0.000 1.150 187 P CA 1.548 64.667 63.100 0.031 0.000 0.832 187 P CB 0.398 32.093 31.700 -0.008 0.000 0.787 188 G N -2.158 106.625 108.800 -0.029 0.000 2.148 188 G HA2 0.058 4.017 3.960 -0.000 0.000 0.203 188 G HA3 0.058 4.017 3.960 -0.000 0.000 0.203 188 G C 0.183 175.108 174.900 0.041 0.000 0.993 188 G CA -0.324 44.783 45.100 0.012 0.000 0.661 188 G HN 0.698 nan 8.290 nan 0.000 0.518 189 A N -0.677 122.149 122.820 0.009 0.000 2.768 189 A HA 0.944 5.264 4.320 -0.000 0.000 0.298 189 A C 1.046 178.615 177.584 -0.025 0.000 1.159 189 A CA 1.008 53.060 52.037 0.024 0.000 0.783 189 A CB 0.395 19.434 19.000 0.065 0.000 1.333 189 A HN 1.819 nan 8.150 nan 0.000 0.412 190 A N 1.820 124.619 122.820 -0.036 0.000 1.896 190 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 190 A C 2.450 179.995 177.584 -0.064 0.000 1.206 190 A CA 2.937 54.936 52.037 -0.065 0.000 0.647 190 A CB -0.877 18.085 19.000 -0.064 0.000 0.828 190 A HN 2.053 nan 8.150 nan 0.000 0.455 191 A N -1.073 121.729 122.820 -0.030 0.000 1.948 191 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 191 A C 2.200 179.729 177.584 -0.090 0.000 1.177 191 A CA 2.066 54.084 52.037 -0.031 0.000 0.636 191 A CB -0.852 18.165 19.000 0.028 0.000 0.815 191 A HN 0.543 nan 8.150 nan 0.000 0.449 192 V N 0.149 120.010 119.914 -0.089 0.000 2.719 192 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 192 V C 1.917 177.919 176.094 -0.153 0.000 1.065 192 V CA 1.784 63.992 62.300 -0.152 0.000 1.086 192 V CB -0.598 31.159 31.823 -0.110 0.000 0.700 192 V HN 0.484 nan 8.190 nan 0.000 0.467 193 D N 0.166 120.499 120.400 -0.113 0.000 2.097 193 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 193 D C 2.080 178.328 176.300 -0.087 0.000 0.984 193 D CA 0.913 54.850 54.000 -0.104 0.000 0.826 193 D CB -0.149 40.572 40.800 -0.131 0.000 0.973 193 D HN 0.202 nan 8.370 nan 0.000 0.460 194 L N 1.160 122.318 121.223 -0.108 0.000 2.012 194 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 194 L C 1.286 178.081 176.870 -0.124 0.000 1.073 194 L CA 0.705 55.483 54.840 -0.103 0.000 0.748 194 L CB -0.723 41.267 42.059 -0.115 0.000 0.891 194 L HN 0.092 nan 8.230 nan 0.000 0.431 198 A N 0.385 123.215 122.820 0.017 0.000 1.902 198 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 198 A C 1.826 179.425 177.584 0.025 0.000 1.181 198 A CA 2.335 54.381 52.037 0.016 0.000 0.623 198 A CB -0.340 18.666 19.000 0.010 0.000 0.818 198 A HN 0.698 nan 8.150 nan 0.000 0.443 199 E N -0.888 119.345 120.200 0.055 0.000 2.482 199 E HA 0.190 4.540 4.350 -0.000 0.000 0.196 199 E C 0.950 177.549 176.600 -0.001 0.000 1.047 199 E CA 0.516 56.951 56.400 0.057 0.000 0.869 199 E CB -0.363 29.426 29.700 0.148 0.000 0.836 199 E HN 0.746 nan 8.360 nan 0.000 0.520 200 G N 0.867 109.664 108.800 -0.005 0.000 2.182 200 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.248 200 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.248 200 G C 0.551 175.406 174.900 -0.075 0.000 1.042 200 G CA 0.416 45.501 45.100 -0.026 0.000 0.775 200 G HN 0.382 nan 8.290 nan 0.000 0.501 201 I N -1.555 118.945 120.570 -0.117 0.000 2.731 201 I HA 0.310 4.479 4.170 -0.000 0.000 0.260 201 I C 0.577 176.393 176.117 -0.502 0.000 1.138 201 I CA 0.616 61.720 61.300 -0.326 0.000 1.461 201 I CB 0.089 37.852 38.000 -0.394 0.000 1.128 201 I HN 0.125 nan 8.210 nan 0.000 0.438 202 F N 0.225 120.175 119.950 -0.000 0.000 2.532 202 F HA 0.231 4.758 4.527 -0.000 0.000 0.321 202 F C 0.798 176.613 175.800 0.024 0.000 1.089 202 F CA -1.032 56.977 58.000 0.015 0.000 0.926 202 F CB 1.231 40.238 39.000 0.011 0.000 1.168 202 F HN -0.186 nan 8.300 nan 0.000 0.459 203 D N 0.906 121.455 120.400 0.248 0.000 2.178 203 D HA 0.215 4.855 4.640 -0.000 0.000 0.201 203 D C 0.900 177.297 176.300 0.162 0.000 0.980 203 D CA 1.533 55.631 54.000 0.164 0.000 0.842 203 D CB 0.232 41.122 40.800 0.150 0.000 0.948 203 D HN 0.693 nan 8.370 nan 0.000 0.472 208 F N 2.340 122.267 119.950 -0.038 0.000 2.507 208 F HA 0.579 5.106 4.527 -0.000 0.000 0.327 208 F C 0.804 176.584 175.800 -0.034 0.000 1.068 208 F CA -0.374 57.599 58.000 -0.045 0.000 0.965 208 F CB 1.436 40.328 39.000 -0.181 0.000 1.192 208 F HN 0.521 nan 8.300 nan 0.000 0.476 212 P HA -0.149 nan 4.420 nan 0.000 0.216 212 P C 0.993 178.183 177.300 -0.183 0.000 1.150 212 P CA 1.665 64.534 63.100 -0.386 0.000 0.843 212 P CB -0.065 31.464 31.700 -0.285 0.000 0.787 213 W N 0.572 122.000 121.300 0.214 0.000 2.699 213 W HA 0.091 4.751 4.660 -0.000 0.000 0.249 213 W C 1.045 177.644 176.519 0.134 0.000 1.280 213 W CA 0.469 57.959 57.345 0.242 0.000 1.345 213 W CB -1.556 28.052 29.460 0.247 0.000 1.128 213 W HN -0.135 nan 8.180 nan 0.000 0.642 214 D N 1.346 121.750 120.400 0.007 0.000 2.333 214 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 214 D C 1.999 178.298 176.300 -0.002 0.000 0.984 214 D CA 1.455 55.490 54.000 0.059 0.000 0.873 214 D CB 0.101 40.883 40.800 -0.030 0.000 0.935 214 D HN 0.560 nan 8.370 nan 0.000 0.521 215 I N -3.480 117.054 120.570 -0.060 0.000 4.592 215 I HA 0.130 4.299 4.170 -0.000 0.000 0.329 215 I C 1.548 177.606 176.117 -0.098 0.000 1.309 215 I CA -0.033 61.207 61.300 -0.100 0.000 1.243 215 I CB 0.303 38.198 38.000 -0.174 0.000 1.241 215 I HN -0.351 nan 8.210 nan 0.000 0.434 216 T N 2.161 116.683 114.554 -0.053 0.000 2.652 216 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 216 T C 2.175 176.885 174.700 0.017 0.000 1.039 216 T CA 2.300 64.379 62.100 -0.035 0.000 1.153 216 T CB -0.335 68.526 68.868 -0.011 0.000 0.863 216 T HN 0.540 nan 8.240 nan 0.000 0.428 217 A N 1.437 124.311 122.820 0.091 0.000 1.908 217 A HA 0.066 4.385 4.320 -0.000 0.000 0.218 217 A C 2.653 180.276 177.584 0.064 0.000 1.181 217 A CA 1.965 54.072 52.037 0.117 0.000 0.627 217 A CB -1.425 17.681 19.000 0.177 0.000 0.818 217 A HN 0.533 nan 8.150 nan 0.000 0.445 218 G N -0.315 108.493 108.800 0.013 0.000 2.422 218 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 218 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 218 G C 1.538 176.385 174.900 -0.087 0.000 1.146 218 G CA 0.977 46.054 45.100 -0.039 0.000 0.769 218 G HN 0.439 nan 8.290 nan 0.000 0.547 219 L N 0.230 121.358 121.223 -0.158 0.000 2.017 219 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 219 L C 3.006 179.819 176.870 -0.096 0.000 1.073 219 L CA 0.606 55.274 54.840 -0.286 0.000 0.745 219 L CB -0.650 41.123 42.059 -0.477 0.000 0.894 219 L HN 0.087 nan 8.230 nan 0.000 0.432 220 V N 0.402 120.306 119.914 -0.016 0.000 2.287 220 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 220 V C 2.346 178.478 176.094 0.063 0.000 1.053 220 V CA 1.959 64.291 62.300 0.054 0.000 1.027 220 V CB -0.372 31.498 31.823 0.079 0.000 0.646 220 V HN 0.325 nan 8.190 nan 0.000 0.447 221 I N -0.637 119.967 120.570 0.058 0.000 2.179 221 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 221 I C 2.424 178.557 176.117 0.028 0.000 1.088 221 I CA 1.499 62.835 61.300 0.061 0.000 1.357 221 I CB -0.396 37.655 38.000 0.085 0.000 1.051 221 I HN 0.309 nan 8.210 nan 0.000 0.409 222 L N 1.195 122.425 121.223 0.011 0.000 2.046 222 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 222 L C 2.492 179.396 176.870 0.056 0.000 1.077 222 L CA 1.927 56.779 54.840 0.021 0.000 0.747 222 L CB -0.569 41.493 42.059 0.005 0.000 0.896 222 L HN 0.086 nan 8.230 nan 0.000 0.432 223 K N -0.943 119.514 120.400 0.095 0.000 2.097 223 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 223 K C 1.818 178.445 176.600 0.045 0.000 1.050 223 K CA 1.215 57.568 56.287 0.110 0.000 0.938 223 K CB 0.010 32.618 32.500 0.179 0.000 0.718 223 K HN 0.315 nan 8.250 nan 0.000 0.442 224 E N -0.097 120.121 120.200 0.030 0.000 2.347 224 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 224 E C 1.144 177.714 176.600 -0.051 0.000 1.008 224 E CA 0.608 57.005 56.400 -0.005 0.000 0.852 224 E CB 0.266 29.967 29.700 0.003 0.000 0.783 224 E HN 0.353 nan 8.360 nan 0.000 0.505 225 A N -0.021 122.775 122.820 -0.039 0.000 2.337 225 A HA 0.372 4.692 4.320 -0.000 0.000 0.227 225 A C 1.415 178.976 177.584 -0.038 0.000 1.259 225 A CA 0.645 52.647 52.037 -0.060 0.000 0.870 225 A CB -0.219 18.757 19.000 -0.040 0.000 0.927 225 A HN 0.179 nan 8.150 nan 0.000 0.497 226 G N -1.355 107.430 108.800 -0.025 0.000 2.160 226 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.244 226 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.244 226 G C 0.594 175.489 174.900 -0.009 0.000 1.022 226 G CA 0.301 45.388 45.100 -0.022 0.000 0.741 226 G HN 1.325 nan 8.290 nan 0.000 0.508 227 G N -1.696 107.113 108.800 0.015 0.000 2.502 227 G HA2 0.750 4.709 3.960 -0.000 0.000 0.305 227 G HA3 0.750 4.709 3.960 -0.000 0.000 0.305 227 G C -0.359 174.557 174.900 0.027 0.000 1.190 227 G CA -0.107 45.015 45.100 0.036 0.000 0.933 227 G HN 0.944 nan 8.290 nan 0.000 0.503 228 V N 0.312 120.233 119.914 0.011 0.000 2.769 228 V HA 0.753 4.872 4.120 -0.000 0.000 0.312 228 V C -0.787 175.331 176.094 0.041 0.000 1.061 228 V CA -0.497 61.726 62.300 -0.128 0.000 0.931 228 V CB 1.365 32.985 31.823 -0.339 0.000 1.010 228 V HN 0.916 nan 8.190 nan 0.000 0.433 229 Y N 0.294 120.549 120.300 -0.075 0.000 2.656 229 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 229 Y C -0.947 175.043 175.900 0.151 0.000 1.179 229 Y CA -0.986 57.195 58.100 0.135 0.000 1.050 229 Y CB 1.766 40.251 38.460 0.042 0.000 1.308 229 Y HN 0.408 nan 8.280 nan 0.000 0.456 230 T N 3.473 118.259 114.554 0.388 0.000 2.928 230 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 230 T C -1.114 173.692 174.700 0.177 0.000 1.000 230 T CA -0.589 61.638 62.100 0.211 0.000 0.989 230 T CB 1.028 70.005 68.868 0.181 0.000 1.005 230 T HN 0.678 nan 8.240 nan 0.000 0.442 231 L N 3.404 124.707 121.223 0.133 0.000 2.289 231 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 231 L C -0.417 176.449 176.870 -0.007 0.000 1.049 231 L CA -0.947 53.917 54.840 0.041 0.000 0.804 231 L CB 1.453 43.515 42.059 0.006 0.000 1.195 231 L HN 0.338 nan 8.230 nan 0.000 0.428 232 V N 2.595 122.496 119.914 -0.021 0.000 2.459 232 V HA 0.858 4.978 4.120 -0.000 0.000 0.295 232 V C 0.628 176.712 176.094 -0.017 0.000 1.029 232 V CA 0.190 62.487 62.300 -0.005 0.000 0.874 232 V CB 0.829 32.672 31.823 0.033 0.000 0.985 232 V HN 1.081 nan 8.190 nan 0.000 0.438 233 G N 4.406 113.194 108.800 -0.019 0.000 2.475 233 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.223 233 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.223 233 G C -0.607 174.258 174.900 -0.059 0.000 1.201 233 G CA -0.452 44.633 45.100 -0.025 0.000 0.962 233 G HN 0.638 nan 8.290 nan 0.000 0.586 234 E N 2.100 122.260 120.200 -0.068 0.000 2.073 234 E HA 0.495 4.845 4.350 -0.000 0.000 0.269 234 E C -2.405 174.090 176.600 -0.175 0.000 0.917 234 E CA -1.666 54.676 56.400 -0.097 0.000 0.757 234 E CB 1.441 31.115 29.700 -0.043 0.000 1.111 234 E HN 0.218 nan 8.360 nan 0.000 0.410 235 P HA 0.062 nan 4.420 nan 0.000 0.269 235 P C -0.212 176.774 177.300 -0.523 0.000 1.215 235 P CA -0.029 62.722 63.100 -0.583 0.000 0.780 235 P CB 0.136 31.285 31.700 -0.919 0.000 0.898 236 F N -1.426 118.380 119.950 -0.241 0.000 3.074 236 F HA -0.229 4.297 4.527 -0.000 0.000 0.289 236 F C 0.939 176.703 175.800 -0.060 0.000 0.863 236 F CA 0.141 58.030 58.000 -0.185 0.000 1.121 236 F CB -2.064 36.892 39.000 -0.075 0.000 1.169 236 F HN 0.567 nan 8.300 nan 0.000 0.570 237 G N -0.653 108.146 108.800 -0.002 0.000 2.650 237 G HA2 0.564 4.524 3.960 -0.000 0.000 0.310 237 G HA3 0.564 4.524 3.960 -0.000 0.000 0.310 237 G C -1.182 173.663 174.900 -0.091 0.000 1.270 237 G CA -0.402 44.691 45.100 -0.011 0.000 0.810 237 G HN 0.032 nan 8.290 nan 0.000 0.493 238 V N 1.762 121.644 119.914 -0.054 0.000 2.455 238 V HA 0.552 4.672 4.120 -0.000 0.000 0.273 238 V C 0.521 176.583 176.094 -0.052 0.000 1.045 238 V CA 0.414 62.678 62.300 -0.059 0.000 0.976 238 V CB 0.122 31.942 31.823 -0.005 0.000 0.993 238 V HN 1.112 nan 8.190 nan 0.000 0.475 239 S N 3.555 119.210 115.700 -0.075 0.000 2.720 239 S HA 0.652 5.122 4.470 -0.000 0.000 0.287 239 S C -1.400 173.173 174.600 -0.045 0.000 1.168 239 S CA -1.079 57.084 58.200 -0.062 0.000 0.832 239 S CB 2.533 65.664 63.200 -0.116 0.000 1.166 239 S HN 0.585 nan 8.310 nan 0.000 0.493 240 D N 0.061 120.436 120.400 -0.041 0.000 2.340 240 D HA 0.642 5.282 4.640 -0.000 0.000 0.240 240 D C -1.239 174.962 176.300 -0.165 0.000 1.001 240 D CA -0.262 53.681 54.000 -0.096 0.000 0.888 240 D CB 2.338 43.151 40.800 0.021 0.000 1.310 240 D HN 0.475 nan 8.370 nan 0.000 0.474 241 I N 0.940 121.345 120.570 -0.275 0.000 2.534 241 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 241 I C -1.609 174.370 176.117 -0.229 0.000 1.077 241 I CA -0.559 60.620 61.300 -0.201 0.000 1.051 241 I CB 1.470 39.352 38.000 -0.195 0.000 1.234 241 I HN 0.312 nan 8.210 nan 0.000 0.425 242 I N 7.747 128.254 120.570 -0.104 0.000 2.411 242 I HA 0.786 4.956 4.170 -0.000 0.000 0.284 242 I C -0.462 175.704 176.117 0.082 0.000 1.012 242 I CA -0.460 60.787 61.300 -0.090 0.000 1.119 242 I CB 1.496 39.398 38.000 -0.162 0.000 1.261 242 I HN 0.743 nan 8.210 nan 0.000 0.448 243 A N 4.470 127.339 122.820 0.082 0.000 2.515 243 A HA 1.020 5.339 4.320 -0.000 0.000 0.298 243 A C -0.344 177.326 177.584 0.143 0.000 1.059 243 A CA -0.233 51.913 52.037 0.183 0.000 0.698 243 A CB 2.049 21.116 19.000 0.112 0.000 1.289 243 A HN 0.905 nan 8.150 nan 0.000 0.404 244 G N 0.663 109.568 108.800 0.174 0.000 2.344 244 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 244 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 244 G C -0.986 173.989 174.900 0.124 0.000 1.281 244 G CA -0.194 44.989 45.100 0.138 0.000 0.877 244 G HN 1.552 nan 8.290 nan 0.000 0.494 245 N N 0.172 118.936 118.700 0.105 0.000 2.354 245 N HA 0.249 4.989 4.740 -0.000 0.000 0.246 245 N C 1.183 176.747 175.510 0.090 0.000 1.285 245 N CA 0.241 53.335 53.050 0.073 0.000 0.925 245 N CB 0.849 39.372 38.487 0.060 0.000 1.174 245 N HN 0.789 nan 8.380 nan 0.000 0.478 246 K N -0.327 120.102 120.400 0.047 0.000 2.044 246 K HA -0.230 4.089 4.320 -0.000 0.000 0.210 246 K C 1.802 178.472 176.600 0.118 0.000 1.049 246 K CA 1.870 58.185 56.287 0.047 0.000 0.927 246 K CB -0.635 31.870 32.500 0.009 0.000 0.713 246 K HN 0.636 nan 8.250 nan 0.000 0.443 247 A N 0.938 123.819 122.820 0.101 0.000 1.851 247 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 247 A C 2.059 179.751 177.584 0.181 0.000 1.195 247 A CA 1.494 53.601 52.037 0.116 0.000 0.622 247 A CB -0.722 18.323 19.000 0.075 0.000 0.831 247 A HN 0.288 nan 8.150 nan 0.000 0.444 248 L N -0.578 120.757 121.223 0.187 0.000 2.093 248 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 248 L C 2.552 179.555 176.870 0.221 0.000 1.085 248 L CA 2.182 57.164 54.840 0.238 0.000 0.755 248 L CB -1.682 40.496 42.059 0.198 0.000 0.904 248 L HN 0.703 nan 8.230 nan 0.000 0.435 249 H N 0.707 119.842 119.070 0.107 0.000 2.319 249 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 249 H C 1.551 176.923 175.328 0.073 0.000 1.092 249 H CA 2.018 58.110 56.048 0.074 0.000 1.302 249 H CB 0.161 29.955 29.762 0.053 0.000 1.373 249 H HN 0.294 nan 8.280 nan 0.000 0.497 250 D N -0.093 120.487 120.400 0.301 0.000 2.144 250 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 250 D C 2.107 178.494 176.300 0.145 0.000 0.984 250 D CA 0.790 54.921 54.000 0.218 0.000 0.834 250 D CB -0.638 40.290 40.800 0.213 0.000 0.955 250 D HN 0.341 nan 8.370 nan 0.000 0.465 251 F N 1.413 121.382 119.950 0.032 0.000 2.128 251 F HA -0.002 4.525 4.527 -0.000 0.000 0.295 251 F C 2.158 177.967 175.800 0.014 0.000 1.100 251 F CA 0.737 58.752 58.000 0.025 0.000 1.260 251 F CB -0.460 38.561 39.000 0.035 0.000 1.009 251 F HN -0.169 nan 8.300 nan 0.000 0.476 252 I N -0.096 120.326 120.570 -0.248 0.000 2.286 252 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 252 I C 2.304 178.274 176.117 -0.244 0.000 1.115 252 I CA 1.137 62.243 61.300 -0.323 0.000 1.392 252 I CB -0.466 37.454 38.000 -0.134 0.000 1.065 252 I HN 0.241 nan 8.210 nan 0.000 0.418 253 L N 0.684 121.765 121.223 -0.237 0.000 2.156 253 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 253 L C 2.424 179.226 176.870 -0.112 0.000 1.095 253 L CA 1.639 56.365 54.840 -0.190 0.000 0.770 253 L CB -0.602 41.283 42.059 -0.290 0.000 0.914 253 L HN 0.197 nan 8.230 nan 0.000 0.439 254 Q N -0.532 119.203 119.800 -0.108 0.000 1.993 254 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 254 Q C 2.035 177.981 176.000 -0.089 0.000 0.984 254 Q CA 2.950 58.719 55.803 -0.056 0.000 0.837 254 Q CB -0.829 27.926 28.738 0.028 0.000 0.902 254 Q HN 0.339 nan 8.270 nan 0.000 0.423 255 V N 1.233 121.042 119.914 -0.174 0.000 2.287 255 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 255 V C 2.418 178.540 176.094 0.046 0.000 1.053 255 V CA 1.945 64.197 62.300 -0.079 0.000 1.027 255 V CB -1.514 30.191 31.823 -0.197 0.000 0.646 255 V HN 0.578 nan 8.190 nan 0.000 0.447 256 A N -0.272 122.569 122.820 0.036 0.000 1.892 256 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 256 A C 2.263 179.879 177.584 0.054 0.000 1.188 256 A CA 2.275 54.386 52.037 0.122 0.000 0.631 256 A CB -0.562 18.524 19.000 0.144 0.000 0.822 256 A HN 0.557 nan 8.150 nan 0.000 0.447 257 K N -0.308 120.082 120.400 -0.016 0.000 2.211 257 K HA -0.152 4.167 4.320 -0.000 0.000 0.204 257 K C 1.881 178.403 176.600 -0.130 0.000 1.047 257 K CA 1.522 57.778 56.287 -0.052 0.000 0.935 257 K CB -0.134 32.334 32.500 -0.053 0.000 0.728 257 K HN 0.492 nan 8.250 nan 0.000 0.452 258 K N -0.423 119.830 120.400 -0.246 0.000 2.228 258 K HA -0.048 4.271 4.320 -0.000 0.000 0.202 258 K C 0.417 176.611 176.600 -0.677 0.000 1.051 258 K CA 0.923 56.898 56.287 -0.520 0.000 0.960 258 K CB 0.128 32.155 32.500 -0.788 0.000 0.743 258 K HN 0.087 nan 8.250 nan 0.000 0.458 262 V N -0.572 119.348 119.914 0.009 0.000 3.157 262 V HA 1.011 5.131 4.120 -0.000 0.000 0.312 262 V C -0.936 175.158 176.094 -0.001 0.000 1.502 262 V CA -0.340 61.966 62.300 0.010 0.000 0.997 262 V CB 1.337 33.164 31.823 0.007 0.000 1.053 262 V HN 1.167 nan 8.190 nan 0.000 0.482 263 A N 0.000 122.818 122.820 -0.004 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 263 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486