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 1ga1_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTAKGHNPTE FPTIYDASSA PTAANTTVGI ITIGGVSQTL QDLQQFTSAN DATA SEQUENCE GLASVNTQTI QTGSSNGDYS DDQQGQGEWD LDSQSIVGSA GGAVQQLLFY DATA SEQUENCE MADQSASGNT GLTQAFNQAV SDNVAKVINV SLGWcEADAN ADGTLQAEDR DATA SEQUENCE IFATAAAQGQ TFSVSSGDEG VYEcNNRGYP DGSTYSVSWP ASSPNVIAVG DATA SEQUENCE GTTLYTTSAG AYSNETVWNE GLDSNGKLWA TGGGYSVYES KPSWQSVVSG DATA SEQUENCE TPGRRLLPDI SFDAAQGTGA LIYNYGQLQQ IGGTSLASPI FVGLWARLQS DATA SEQUENCE ANSNSLGFPA ASFYSAISST PSLVHDVKSG NNGYGGYGYN AGTGWDYPTG DATA SEQUENCE WGSLDIAKLS AYIRSNGFGH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.969 174.900 0.115 0.000 0.946 3 G CA 0.000 45.120 45.100 0.033 0.000 0.502 4 T N -1.467 113.195 114.554 0.180 0.000 2.883 4 T HA 0.851 5.201 4.350 -0.001 0.000 0.296 4 T C -0.108 174.697 174.700 0.176 0.000 1.117 4 T CA -0.092 62.136 62.100 0.214 0.000 1.006 4 T CB 2.023 70.945 68.868 0.089 0.000 1.191 4 T HN 1.974 nan 8.240 nan 0.000 0.508 5 A N 2.198 125.076 122.820 0.097 0.000 2.252 5 A HA 0.752 5.072 4.320 -0.001 0.000 0.309 5 A C 0.054 177.594 177.584 -0.074 0.000 1.285 5 A CA -0.687 51.291 52.037 -0.098 0.000 0.900 5 A CB -0.057 18.868 19.000 -0.124 0.000 1.157 5 A HN 1.128 nan 8.150 nan 0.000 0.536 6 K N 1.697 122.027 120.400 -0.117 0.000 2.578 6 K HA 0.680 4.999 4.320 -0.001 0.000 0.287 6 K C 0.090 176.471 176.600 -0.364 0.000 1.010 6 K CA -0.536 55.622 56.287 -0.215 0.000 0.889 6 K CB 0.845 33.203 32.500 -0.237 0.000 1.514 6 K HN 0.701 nan 8.250 nan 0.000 0.424 7 G N 0.403 108.998 108.800 -0.341 0.000 2.606 7 G HA2 0.369 4.328 3.960 -0.001 0.000 0.252 7 G HA3 0.369 4.328 3.960 -0.001 0.000 0.252 7 G C -0.828 173.672 174.900 -0.667 0.000 1.206 7 G CA -0.320 44.582 45.100 -0.330 0.000 0.861 7 G HN 0.556 nan 8.290 nan 0.000 0.561 8 H N 0.214 119.211 119.070 -0.121 0.000 2.771 8 H HA 0.198 4.754 4.556 -0.001 0.000 0.361 8 H C -0.350 174.822 175.328 -0.260 0.000 1.108 8 H CA -0.810 55.105 56.048 -0.222 0.000 1.201 8 H CB 1.938 31.487 29.762 -0.355 0.000 1.681 8 H HN 0.505 nan 8.280 nan 0.000 0.534 9 N N 2.947 121.570 118.700 -0.129 0.000 2.454 9 N HA -0.007 4.732 4.740 -0.001 0.000 0.254 9 N C -1.779 173.605 175.510 -0.211 0.000 1.228 9 N CA -1.217 51.778 53.050 -0.091 0.000 0.900 9 N CB 1.279 39.759 38.487 -0.013 0.000 1.089 9 N HN 0.250 nan 8.380 nan 0.000 0.449 10 P HA -0.127 nan 4.420 nan 0.000 0.217 10 P C 0.943 178.288 177.300 0.076 0.000 1.148 10 P CA 1.797 64.926 63.100 0.049 0.000 0.828 10 P CB -0.045 31.786 31.700 0.218 0.000 0.783 11 T N -3.680 110.948 114.554 0.122 0.000 3.051 11 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 11 T C 1.645 176.350 174.700 0.009 0.000 1.127 11 T CA 0.739 62.897 62.100 0.097 0.000 1.107 11 T CB -0.641 68.268 68.868 0.068 0.000 0.898 11 T HN 0.224 nan 8.240 nan 0.000 0.517 12 E N -0.067 120.061 120.200 -0.121 0.000 2.299 12 E HA 0.050 4.400 4.350 -0.001 0.000 0.193 12 E C 1.215 177.751 176.600 -0.106 0.000 0.998 12 E CA 0.153 56.470 56.400 -0.139 0.000 0.851 12 E CB -0.178 29.415 29.700 -0.179 0.000 0.795 12 E HN 0.690 nan 8.360 nan 0.000 0.492 13 F N 0.781 120.785 119.950 0.090 0.000 2.202 13 F HA -0.123 4.404 4.527 -0.001 0.000 0.301 13 F C -0.743 175.156 175.800 0.164 0.000 1.082 13 F CA 0.615 58.696 58.000 0.134 0.000 1.313 13 F CB -1.020 38.087 39.000 0.179 0.000 1.024 13 F HN 0.181 nan 8.300 nan 0.000 0.495 14 P HA -0.152 nan 4.420 nan 0.000 0.216 14 P C 1.572 178.965 177.300 0.154 0.000 1.150 14 P CA 2.260 65.478 63.100 0.198 0.000 0.837 14 P CB -0.345 31.432 31.700 0.129 0.000 0.786 15 T N -3.239 111.375 114.554 0.100 0.000 2.942 15 T HA -0.003 4.347 4.350 -0.001 0.000 0.265 15 T C 1.839 176.573 174.700 0.056 0.000 1.062 15 T CA 0.637 62.778 62.100 0.068 0.000 1.139 15 T CB -1.251 67.640 68.868 0.038 0.000 0.883 15 T HN 0.004 nan 8.240 nan 0.000 0.468 16 I N -0.087 120.491 120.570 0.013 0.000 2.208 16 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 16 I C 1.486 177.512 176.117 -0.152 0.000 1.097 16 I CA 1.547 62.774 61.300 -0.121 0.000 1.363 16 I CB -0.308 37.519 38.000 -0.290 0.000 1.051 16 I HN 0.243 nan 8.210 nan 0.000 0.413 17 Y N 0.157 120.597 120.300 0.234 0.000 2.625 17 Y HA 0.118 4.667 4.550 -0.001 0.000 0.285 17 Y C 0.137 176.132 175.900 0.158 0.000 1.168 17 Y CA -0.503 57.736 58.100 0.232 0.000 1.250 17 Y CB -0.077 38.563 38.460 0.300 0.000 1.130 17 Y HN 0.101 nan 8.280 nan 0.000 0.526 18 D N 0.034 120.556 120.400 0.204 0.000 2.800 18 D HA -0.201 4.439 4.640 -0.001 0.000 0.232 18 D C 0.899 177.272 176.300 0.122 0.000 1.137 18 D CA 0.857 54.938 54.000 0.134 0.000 0.718 18 D CB -0.788 40.075 40.800 0.106 0.000 1.084 18 D HN 0.529 nan 8.370 nan 0.000 0.432 19 A N -0.444 122.458 122.820 0.137 0.000 2.348 19 A HA 0.156 4.475 4.320 -0.001 0.000 0.224 19 A C 1.969 179.595 177.584 0.070 0.000 1.227 19 A CA 0.818 52.916 52.037 0.103 0.000 0.885 19 A CB 0.238 19.310 19.000 0.120 0.000 0.933 19 A HN 0.287 nan 8.150 nan 0.000 0.506 20 S N 0.510 116.252 115.700 0.069 0.000 2.481 20 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 20 S C 1.689 176.309 174.600 0.033 0.000 0.996 20 S CA 1.177 59.407 58.200 0.050 0.000 0.942 20 S CB -0.530 62.699 63.200 0.049 0.000 0.768 20 S HN 0.814 nan 8.310 nan 0.000 0.520 21 S N 0.849 116.566 115.700 0.030 0.000 2.575 21 S HA 0.587 5.057 4.470 -0.001 0.000 0.215 21 S C 0.638 175.243 174.600 0.009 0.000 0.966 21 S CA -0.151 58.059 58.200 0.017 0.000 0.911 21 S CB -0.230 62.980 63.200 0.017 0.000 0.780 21 S HN 0.677 nan 8.310 nan 0.000 0.514 22 A N 2.273 125.099 122.820 0.010 0.000 2.279 22 A HA 0.750 5.070 4.320 -0.001 0.000 0.303 22 A C -2.533 175.043 177.584 -0.013 0.000 1.108 22 A CA -1.932 50.102 52.037 -0.005 0.000 0.830 22 A CB -0.282 18.715 19.000 -0.005 0.000 1.106 22 A HN 0.298 nan 8.150 nan 0.000 0.493 23 P HA 0.142 nan 4.420 nan 0.000 0.267 23 P C 0.484 177.763 177.300 -0.035 0.000 1.201 23 P CA 0.200 63.280 63.100 -0.034 0.000 0.775 23 P CB 0.341 32.011 31.700 -0.050 0.000 0.854 24 T N -1.832 112.704 114.554 -0.029 0.000 2.770 24 T HA 0.412 4.762 4.350 -0.001 0.000 0.281 24 T C 0.917 175.587 174.700 -0.050 0.000 0.981 24 T CA -0.274 61.810 62.100 -0.027 0.000 0.955 24 T CB 0.342 69.203 68.868 -0.013 0.000 1.060 24 T HN 0.302 nan 8.240 nan 0.000 0.531 25 A N -0.232 122.558 122.820 -0.050 0.000 2.359 25 A HA 0.589 4.908 4.320 -0.001 0.000 0.240 25 A C 2.153 179.704 177.584 -0.056 0.000 1.306 25 A CA 0.339 52.333 52.037 -0.072 0.000 0.898 25 A CB -1.449 17.504 19.000 -0.079 0.000 0.956 25 A HN 1.135 nan 8.150 nan 0.000 0.497 26 A N 0.512 123.307 122.820 -0.042 0.000 2.076 26 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 26 A C 1.444 179.004 177.584 -0.039 0.000 1.160 26 A CA 1.521 53.538 52.037 -0.033 0.000 0.653 26 A CB -0.261 18.724 19.000 -0.025 0.000 0.801 26 A HN 0.504 nan 8.150 nan 0.000 0.455 27 N N -0.377 118.291 118.700 -0.053 0.000 2.238 27 N HA 0.096 4.836 4.740 -0.001 0.000 0.222 27 N C -0.791 174.680 175.510 -0.066 0.000 1.133 27 N CA 0.313 53.331 53.050 -0.054 0.000 0.854 27 N CB 0.688 39.142 38.487 -0.056 0.000 1.041 27 N HN 0.250 nan 8.380 nan 0.000 0.510 28 T N 0.061 114.571 114.554 -0.074 0.000 2.848 28 T HA 0.323 4.672 4.350 -0.001 0.000 0.285 28 T C -0.011 174.648 174.700 -0.068 0.000 0.995 28 T CA -0.349 61.700 62.100 -0.085 0.000 0.970 28 T CB 2.303 71.094 68.868 -0.128 0.000 0.976 28 T HN -0.174 nan 8.240 nan 0.000 0.441 29 T N 2.892 117.413 114.554 -0.055 0.000 2.817 29 T HA 0.535 4.884 4.350 -0.001 0.000 0.293 29 T C -0.128 174.541 174.700 -0.051 0.000 0.964 29 T CA -0.398 61.676 62.100 -0.045 0.000 1.085 29 T CB 0.674 69.528 68.868 -0.023 0.000 0.921 29 T HN 0.321 nan 8.240 nan 0.000 0.502 30 V N 2.444 122.319 119.914 -0.064 0.000 2.604 30 V HA 0.788 4.907 4.120 -0.001 0.000 0.305 30 V C 0.611 176.655 176.094 -0.084 0.000 1.043 30 V CA -0.828 61.425 62.300 -0.078 0.000 0.888 30 V CB 2.057 33.823 31.823 -0.094 0.000 0.995 30 V HN 1.009 nan 8.190 nan 0.000 0.429 31 G N 3.307 112.079 108.800 -0.047 0.000 2.454 31 G HA2 0.816 4.776 3.960 -0.001 0.000 0.329 31 G HA3 0.816 4.776 3.960 -0.001 0.000 0.329 31 G C -1.173 173.705 174.900 -0.037 0.000 1.177 31 G CA -0.608 44.507 45.100 0.024 0.000 0.951 31 G HN 0.594 nan 8.290 nan 0.000 0.485 32 I N 1.483 122.023 120.570 -0.050 0.000 2.499 32 I HA 0.256 4.426 4.170 -0.001 0.000 0.288 32 I C -0.600 175.582 176.117 0.108 0.000 1.048 32 I CA -0.828 60.466 61.300 -0.011 0.000 1.062 32 I CB 2.213 40.129 38.000 -0.141 0.000 1.238 32 I HN 0.124 nan 8.210 nan 0.000 0.426 33 I N 5.155 125.828 120.570 0.173 0.000 2.416 33 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 33 I C 0.674 176.731 176.117 -0.100 0.000 1.051 33 I CA 0.169 61.547 61.300 0.131 0.000 1.375 33 I CB 0.947 39.100 38.000 0.255 0.000 1.407 33 I HN 0.632 nan 8.210 nan 0.000 0.516 34 T N 4.471 118.824 114.554 -0.336 0.000 2.916 34 T HA 0.726 5.076 4.350 -0.001 0.000 0.292 34 T C -0.341 174.035 174.700 -0.539 0.000 1.064 34 T CA -0.787 60.696 62.100 -1.029 0.000 1.011 34 T CB 2.074 70.090 68.868 -1.420 0.000 1.152 34 T HN 0.293 nan 8.240 nan 0.000 0.510 35 I N 2.326 122.631 120.570 -0.442 0.000 2.307 35 I HA 0.564 4.734 4.170 -0.001 0.000 0.289 35 I C 1.199 177.367 176.117 0.086 0.000 1.021 35 I CA -0.032 61.274 61.300 0.010 0.000 1.224 35 I CB 0.369 38.498 38.000 0.215 0.000 1.376 35 I HN 1.282 nan 8.210 nan 0.000 0.470 36 G N 4.560 113.382 108.800 0.036 0.000 2.642 36 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.231 36 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.231 36 G C 0.086 175.022 174.900 0.060 0.000 1.338 36 G CA -0.436 44.718 45.100 0.089 0.000 0.883 36 G HN 0.916 nan 8.290 nan 0.000 0.570 37 G N -1.882 106.983 108.800 0.109 0.000 2.580 37 G HA2 0.658 4.618 3.960 -0.001 0.000 0.278 37 G HA3 0.658 4.618 3.960 -0.001 0.000 0.278 37 G C 0.942 175.854 174.900 0.020 0.000 1.212 37 G CA 0.979 46.110 45.100 0.052 0.000 0.939 37 G HN 2.152 nan 8.290 nan 0.000 0.513 38 V N -2.180 117.686 119.914 -0.081 0.000 3.070 38 V HA 0.298 4.418 4.120 -0.001 0.000 0.355 38 V C 1.568 177.562 176.094 -0.166 0.000 1.400 38 V CA 0.600 62.810 62.300 -0.151 0.000 1.170 38 V CB -0.190 31.323 31.823 -0.517 0.000 1.169 38 V HN 0.774 nan 8.190 nan 0.000 0.554 39 S N 1.106 116.754 115.700 -0.086 0.000 2.356 39 S HA -0.286 4.183 4.470 -0.001 0.000 0.223 39 S C 1.919 176.449 174.600 -0.116 0.000 1.032 39 S CA 2.386 60.532 58.200 -0.092 0.000 1.005 39 S CB -0.134 63.041 63.200 -0.042 0.000 0.867 39 S HN 0.689 nan 8.310 nan 0.000 0.449 40 Q N 0.813 120.528 119.800 -0.142 0.000 2.119 40 Q HA -0.018 4.322 4.340 -0.001 0.000 0.201 40 Q C 2.102 177.964 176.000 -0.231 0.000 0.972 40 Q CA 2.313 57.952 55.803 -0.272 0.000 0.847 40 Q CB -1.202 27.160 28.738 -0.627 0.000 0.903 40 Q HN 0.611 nan 8.270 nan 0.000 0.433 41 T N 0.790 115.251 114.554 -0.155 0.000 2.759 41 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 41 T C 1.562 176.200 174.700 -0.103 0.000 1.042 41 T CA 1.441 63.488 62.100 -0.087 0.000 1.140 41 T CB -0.234 68.631 68.868 -0.004 0.000 0.864 41 T HN 0.257 nan 8.240 nan 0.000 0.455 42 L N 0.650 121.775 121.223 -0.164 0.000 2.141 42 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 42 L C 2.969 179.803 176.870 -0.060 0.000 1.094 42 L CA 0.887 55.655 54.840 -0.120 0.000 0.763 42 L CB -0.477 41.491 42.059 -0.152 0.000 0.908 42 L HN 0.195 nan 8.230 nan 0.000 0.437 43 Q N -0.025 119.728 119.800 -0.078 0.000 2.079 43 Q HA -0.183 4.157 4.340 -0.001 0.000 0.200 43 Q C 1.784 177.756 176.000 -0.048 0.000 0.974 43 Q CA 1.365 57.130 55.803 -0.063 0.000 0.840 43 Q CB -0.350 28.339 28.738 -0.081 0.000 0.898 43 Q HN 0.511 nan 8.270 nan 0.000 0.430 44 D N 0.622 120.994 120.400 -0.046 0.000 2.178 44 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 44 D C 1.995 178.345 176.300 0.082 0.000 0.980 44 D CA 0.487 54.494 54.000 0.013 0.000 0.842 44 D CB -0.115 40.700 40.800 0.025 0.000 0.948 44 D HN 0.099 nan 8.370 nan 0.000 0.472 45 L N 0.830 122.105 121.223 0.088 0.000 2.093 45 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 45 L C 2.221 179.197 176.870 0.176 0.000 1.085 45 L CA 1.616 56.562 54.840 0.177 0.000 0.755 45 L CB -0.537 41.621 42.059 0.165 0.000 0.904 45 L HN -0.048 nan 8.230 nan 0.000 0.435 46 Q N -0.940 118.900 119.800 0.067 0.000 2.084 46 Q HA -0.291 4.048 4.340 -0.001 0.000 0.202 46 Q C 2.268 178.246 176.000 -0.036 0.000 0.978 46 Q CA 2.029 57.843 55.803 0.018 0.000 0.844 46 Q CB -0.133 28.597 28.738 -0.013 0.000 0.898 46 Q HN 0.709 nan 8.270 nan 0.000 0.426 47 Q N -0.465 119.282 119.800 -0.089 0.000 2.061 47 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 47 Q C 1.905 177.721 176.000 -0.308 0.000 0.984 47 Q CA 1.766 57.408 55.803 -0.267 0.000 0.846 47 Q CB -0.313 28.184 28.738 -0.400 0.000 0.902 47 Q HN 0.439 nan 8.270 nan 0.000 0.421 48 F N 1.328 121.143 119.950 -0.225 0.000 2.069 48 F HA -0.235 4.291 4.527 -0.000 0.000 0.298 48 F C 2.415 178.225 175.800 0.016 0.000 1.113 48 F CA 2.421 60.428 58.000 0.011 0.000 1.214 48 F CB -0.955 38.148 39.000 0.172 0.000 0.978 48 F HN 0.244 nan 8.300 nan 0.000 0.474 49 T N -2.428 112.022 114.554 -0.174 0.000 2.777 49 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 49 T C 2.151 176.709 174.700 -0.238 0.000 1.040 49 T CA 1.498 63.414 62.100 -0.306 0.000 1.141 49 T CB -0.984 67.850 68.868 -0.057 0.000 0.868 49 T HN 0.286 nan 8.240 nan 0.000 0.444 50 S N 1.974 117.581 115.700 -0.156 0.000 2.368 50 S HA 0.123 4.593 4.470 -0.001 0.000 0.225 50 S C 2.657 177.172 174.600 -0.142 0.000 1.030 50 S CA 0.962 59.084 58.200 -0.129 0.000 0.999 50 S CB -0.869 62.268 63.200 -0.105 0.000 0.844 50 S HN 0.762 nan 8.310 nan 0.000 0.459 51 A N 2.374 125.092 122.820 -0.171 0.000 1.933 51 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 51 A C 1.748 179.270 177.584 -0.102 0.000 1.175 51 A CA 1.280 53.249 52.037 -0.113 0.000 0.628 51 A CB -0.473 18.479 19.000 -0.080 0.000 0.814 51 A HN 0.480 nan 8.150 nan 0.000 0.444 52 N N -0.724 117.857 118.700 -0.198 0.000 2.398 52 N HA 0.095 4.834 4.740 -0.001 0.000 0.188 52 N C 1.013 176.428 175.510 -0.159 0.000 1.122 52 N CA 0.858 53.787 53.050 -0.202 0.000 0.866 52 N CB 0.246 38.506 38.487 -0.377 0.000 0.970 52 N HN 0.621 nan 8.380 nan 0.000 0.462 53 G N 1.247 109.964 108.800 -0.137 0.000 2.198 53 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 53 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 53 G C -0.022 174.821 174.900 -0.094 0.000 1.025 53 G CA 0.128 45.170 45.100 -0.095 0.000 0.769 53 G HN 0.241 nan 8.290 nan 0.000 0.507 54 L N 0.010 121.156 121.223 -0.129 0.000 2.379 54 L HA 0.729 5.069 4.340 -0.001 0.000 0.269 54 L C 1.281 178.111 176.870 -0.066 0.000 1.084 54 L CA -0.637 54.144 54.840 -0.099 0.000 0.802 54 L CB 1.227 43.205 42.059 -0.135 0.000 1.175 54 L HN 0.302 nan 8.230 nan 0.000 0.448 55 A N 1.437 124.235 122.820 -0.037 0.000 2.520 55 A HA 0.250 4.569 4.320 -0.001 0.000 0.235 55 A C 0.552 178.130 177.584 -0.010 0.000 1.065 55 A CA -0.191 51.833 52.037 -0.021 0.000 0.764 55 A CB -0.030 18.963 19.000 -0.012 0.000 1.002 55 A HN 0.788 nan 8.150 nan 0.000 0.502 56 S N 0.987 116.684 115.700 -0.005 0.000 2.573 56 S HA 0.364 4.834 4.470 -0.001 0.000 0.277 56 S C 0.010 174.629 174.600 0.031 0.000 1.346 56 S CA -0.647 57.561 58.200 0.013 0.000 1.034 56 S CB 0.621 63.826 63.200 0.008 0.000 0.879 56 S HN 0.788 nan 8.310 nan 0.000 0.528 57 V N 3.125 123.073 119.914 0.058 0.000 2.465 57 V HA 0.265 4.384 4.120 -0.001 0.000 0.279 57 V C 0.619 176.746 176.094 0.056 0.000 1.045 57 V CA -0.920 61.420 62.300 0.067 0.000 0.938 57 V CB 0.922 32.810 31.823 0.109 0.000 0.986 57 V HN 0.951 nan 8.190 nan 0.000 0.467 58 N N 3.882 122.604 118.700 0.037 0.000 2.420 58 N HA 0.172 4.912 4.740 -0.001 0.000 0.262 58 N C -0.138 175.396 175.510 0.042 0.000 1.144 58 N CA 0.019 53.087 53.050 0.029 0.000 0.952 58 N CB 1.130 39.624 38.487 0.011 0.000 1.081 58 N HN 0.919 nan 8.380 nan 0.000 0.480 59 T N 0.674 115.264 114.554 0.062 0.000 2.932 59 T HA 0.502 4.852 4.350 -0.001 0.000 0.289 59 T C -0.461 174.277 174.700 0.063 0.000 1.039 59 T CA -0.898 61.267 62.100 0.108 0.000 1.024 59 T CB 2.208 71.205 68.868 0.214 0.000 1.090 59 T HN 0.529 nan 8.240 nan 0.000 0.496 60 Q N 0.694 120.535 119.800 0.069 0.000 2.379 60 Q HA 0.569 4.909 4.340 -0.001 0.000 0.278 60 Q C -1.390 174.627 176.000 0.029 0.000 1.068 60 Q CA -0.819 54.989 55.803 0.008 0.000 0.816 60 Q CB 2.350 31.056 28.738 -0.054 0.000 1.387 60 Q HN 1.000 nan 8.270 nan 0.000 0.413 61 T N 0.555 115.089 114.554 -0.033 0.000 2.829 61 T HA 0.743 5.093 4.350 -0.001 0.000 0.280 61 T C -0.437 174.173 174.700 -0.151 0.000 0.999 61 T CA -0.592 61.467 62.100 -0.069 0.000 0.983 61 T CB 0.784 69.594 68.868 -0.097 0.000 0.968 61 T HN 0.441 nan 8.240 nan 0.000 0.446 62 I N 2.382 122.833 120.570 -0.198 0.000 2.439 62 I HA 0.274 4.443 4.170 -0.001 0.000 0.285 62 I C 0.074 176.066 176.117 -0.208 0.000 1.021 62 I CA -0.663 60.516 61.300 -0.202 0.000 1.091 62 I CB 2.177 40.027 38.000 -0.249 0.000 1.242 62 I HN 0.628 nan 8.210 nan 0.000 0.439 63 Q N 3.804 123.406 119.800 -0.331 0.000 2.296 63 Q HA 0.163 4.503 4.340 -0.001 0.000 0.263 63 Q C 0.928 176.826 176.000 -0.170 0.000 1.026 63 Q CA -0.041 55.405 55.803 -0.594 0.000 0.912 63 Q CB 0.872 29.049 28.738 -0.935 0.000 1.198 63 Q HN 0.813 nan 8.270 nan 0.000 0.407 64 T N -1.175 113.400 114.554 0.035 0.000 3.060 64 T HA 0.218 4.568 4.350 -0.001 0.000 0.249 64 T C 0.791 175.578 174.700 0.145 0.000 1.079 64 T CA 0.238 62.411 62.100 0.122 0.000 1.013 64 T CB 0.435 69.396 68.868 0.154 0.000 0.975 64 T HN 0.523 nan 8.240 nan 0.000 0.518 65 G N 0.978 109.924 108.800 0.244 0.000 3.135 65 G HA2 0.502 4.462 3.960 -0.001 0.000 0.159 65 G HA3 0.502 4.462 3.960 -0.001 0.000 0.159 65 G C -0.511 174.511 174.900 0.204 0.000 1.244 65 G CA -0.470 44.750 45.100 0.200 0.000 0.965 65 G HN 0.293 nan 8.290 nan 0.000 0.599 66 S N -0.729 115.065 115.700 0.157 0.000 2.558 66 S HA 0.120 4.589 4.470 -0.001 0.000 0.287 66 S C 1.883 176.603 174.600 0.200 0.000 1.321 66 S CA 0.573 58.849 58.200 0.128 0.000 1.048 66 S CB 0.703 63.944 63.200 0.067 0.000 0.844 66 S HN 1.051 nan 8.310 nan 0.000 0.512 67 S N 3.386 119.165 115.700 0.132 0.000 2.481 67 S HA 0.003 4.473 4.470 -0.001 0.000 0.231 67 S C 1.006 175.697 174.600 0.152 0.000 0.996 67 S CA 0.422 58.700 58.200 0.130 0.000 0.942 67 S CB -0.332 62.906 63.200 0.064 0.000 0.768 67 S HN 0.767 nan 8.310 nan 0.000 0.520 68 N N 2.026 120.795 118.700 0.115 0.000 2.322 68 N HA 0.240 4.979 4.740 -0.001 0.000 0.194 68 N C 0.787 176.328 175.510 0.052 0.000 1.126 68 N CA 0.409 53.505 53.050 0.076 0.000 0.845 68 N CB 0.051 38.563 38.487 0.041 0.000 0.976 68 N HN 0.562 nan 8.380 nan 0.000 0.475 69 G N -0.057 108.790 108.800 0.079 0.000 2.621 69 G HA2 0.053 4.012 3.960 -0.001 0.000 0.271 69 G HA3 0.053 4.012 3.960 -0.001 0.000 0.271 69 G C -0.562 174.130 174.900 -0.348 0.000 1.236 69 G CA -0.217 44.769 45.100 -0.190 0.000 0.958 69 G HN 0.039 nan 8.290 nan 0.000 0.512 70 D N -0.744 119.349 120.400 -0.511 0.000 2.396 70 D HA 0.256 4.896 4.640 -0.001 0.000 0.225 70 D C -0.607 175.383 176.300 -0.516 0.000 1.121 70 D CA -0.472 53.320 54.000 -0.346 0.000 0.853 70 D CB 0.368 41.054 40.800 -0.189 0.000 1.043 70 D HN 0.298 nan 8.370 nan 0.000 0.500 71 Y N 1.424 121.727 120.300 0.005 0.000 2.720 71 Y HA 0.144 4.694 4.550 0.001 0.000 0.277 71 Y C 1.265 177.170 175.900 0.009 0.000 1.144 71 Y CA -0.748 57.351 58.100 -0.001 0.000 1.221 71 Y CB 0.032 38.484 38.460 -0.015 0.000 1.163 71 Y HN 0.248 nan 8.280 nan 0.000 0.537 72 S N -0.860 114.894 115.700 0.090 0.000 2.576 72 S HA 0.029 4.498 4.470 -0.001 0.000 0.272 72 S C -0.157 174.506 174.600 0.104 0.000 1.352 72 S CA -0.834 57.416 58.200 0.083 0.000 1.021 72 S CB 0.766 63.999 63.200 0.055 0.000 0.887 72 S HN 0.159 nan 8.310 nan 0.000 0.542 73 D N 1.341 121.808 120.400 0.112 0.000 2.425 73 D HA 0.161 4.801 4.640 -0.001 0.000 0.247 73 D C -0.295 176.106 176.300 0.168 0.000 1.147 73 D CA 0.254 54.347 54.000 0.155 0.000 0.879 73 D CB 0.399 41.290 40.800 0.151 0.000 1.179 73 D HN 0.589 nan 8.370 nan 0.000 0.456 74 D N 1.929 122.463 120.400 0.224 0.000 2.316 74 D HA -0.033 4.607 4.640 -0.001 0.000 0.245 74 D C 0.829 177.240 176.300 0.185 0.000 1.171 74 D CA -0.170 53.945 54.000 0.191 0.000 0.856 74 D CB 1.071 42.008 40.800 0.228 0.000 1.090 74 D HN 0.389 nan 8.370 nan 0.000 0.476 75 Q N 3.267 123.154 119.800 0.146 0.000 2.020 75 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 75 Q C 1.509 177.588 176.000 0.132 0.000 0.982 75 Q CA 1.474 57.381 55.803 0.173 0.000 0.838 75 Q CB 0.228 28.977 28.738 0.018 0.000 0.899 75 Q HN 0.622 nan 8.270 nan 0.000 0.423 76 Q N -0.636 119.186 119.800 0.036 0.000 2.170 76 Q HA -0.105 4.234 4.340 -0.001 0.000 0.203 76 Q C 2.049 177.975 176.000 -0.122 0.000 0.976 76 Q CA 1.042 56.834 55.803 -0.019 0.000 0.858 76 Q CB -0.230 28.499 28.738 -0.015 0.000 0.907 76 Q HN 0.572 nan 8.270 nan 0.000 0.433 77 G N 1.053 109.767 108.800 -0.143 0.000 2.442 77 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 77 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 77 G C 1.377 175.717 174.900 -0.934 0.000 1.141 77 G CA 0.498 45.295 45.100 -0.506 0.000 0.763 77 G HN 0.196 nan 8.290 nan 0.000 0.554 78 Q N 0.552 120.186 119.800 -0.277 0.000 2.135 78 Q HA -0.094 4.245 4.340 -0.001 0.000 0.204 78 Q C 2.757 178.620 176.000 -0.227 0.000 0.981 78 Q CA 1.502 57.205 55.803 -0.166 0.000 0.856 78 Q CB -1.119 27.622 28.738 0.005 0.000 0.902 78 Q HN 0.462 nan 8.270 nan 0.000 0.425 79 G N 0.744 109.442 108.800 -0.170 0.000 2.422 79 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 79 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 79 G C 1.463 176.241 174.900 -0.203 0.000 1.146 79 G CA 1.071 46.099 45.100 -0.121 0.000 0.769 79 G HN 0.384 nan 8.290 nan 0.000 0.547 80 E N 0.382 120.320 120.200 -0.437 0.000 2.072 80 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 80 E C 2.178 178.690 176.600 -0.146 0.000 0.985 80 E CA 1.196 57.355 56.400 -0.401 0.000 0.801 80 E CB -0.458 28.806 29.700 -0.727 0.000 0.750 80 E HN 0.745 nan 8.360 nan 0.000 0.452 81 W N 0.630 121.996 121.300 0.109 0.000 2.425 81 W HA -0.013 4.646 4.660 -0.002 0.000 0.277 81 W C 1.724 178.320 176.519 0.129 0.000 1.231 81 W CA -0.011 57.424 57.345 0.150 0.000 1.248 81 W CB -0.056 29.499 29.460 0.158 0.000 1.117 81 W HN 0.022 nan 8.180 nan 0.000 0.568 82 D N 0.867 121.365 120.400 0.164 0.000 2.084 82 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 82 D C 2.118 178.445 176.300 0.044 0.000 0.985 82 D CA 1.210 55.263 54.000 0.088 0.000 0.826 82 D CB -0.819 40.002 40.800 0.034 0.000 0.978 82 D HN 0.043 nan 8.370 nan 0.000 0.456 83 L N 1.313 122.550 121.223 0.023 0.000 2.013 83 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 83 L C 1.389 178.278 176.870 0.031 0.000 1.073 83 L CA 1.934 56.778 54.840 0.008 0.000 0.753 83 L CB -0.534 41.523 42.059 -0.003 0.000 0.890 83 L HN -0.129 nan 8.230 nan 0.000 0.432 84 D N -0.875 119.587 120.400 0.104 0.000 2.084 84 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 84 D C 2.407 178.747 176.300 0.068 0.000 0.985 84 D CA 1.757 55.827 54.000 0.116 0.000 0.826 84 D CB -0.421 40.518 40.800 0.232 0.000 0.978 84 D HN 0.567 nan 8.370 nan 0.000 0.456 85 S N 0.418 116.189 115.700 0.119 0.000 2.368 85 S HA -0.185 4.284 4.470 -0.001 0.000 0.224 85 S C 1.959 176.518 174.600 -0.069 0.000 1.029 85 S CA 0.895 59.144 58.200 0.081 0.000 0.988 85 S CB -0.545 62.819 63.200 0.275 0.000 0.838 85 S HN 0.262 nan 8.310 nan 0.000 0.462 86 Q N 1.092 120.764 119.800 -0.213 0.000 2.123 86 Q HA 0.037 4.376 4.340 -0.001 0.000 0.199 86 Q C 2.478 178.236 176.000 -0.403 0.000 0.966 86 Q CA 1.516 56.902 55.803 -0.695 0.000 0.845 86 Q CB -0.280 27.958 28.738 -0.833 0.000 0.907 86 Q HN 0.594 nan 8.270 nan 0.000 0.439 87 S N 0.801 116.422 115.700 -0.132 0.000 2.383 87 S HA -0.088 4.382 4.470 -0.001 0.000 0.227 87 S C 1.946 176.556 174.600 0.016 0.000 1.026 87 S CA 0.808 59.018 58.200 0.018 0.000 0.981 87 S CB -0.145 63.064 63.200 0.015 0.000 0.818 87 S HN 0.262 nan 8.310 nan 0.000 0.472 88 I N 1.124 121.679 120.570 -0.025 0.000 2.127 88 I HA -0.167 4.003 4.170 -0.001 0.000 0.241 88 I C 2.200 178.329 176.117 0.020 0.000 1.075 88 I CA 1.052 62.337 61.300 -0.025 0.000 1.334 88 I CB -0.446 37.530 38.000 -0.041 0.000 1.040 88 I HN 0.142 nan 8.210 nan 0.000 0.405 89 V N 0.859 120.801 119.914 0.047 0.000 2.358 89 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 89 V C 2.535 178.759 176.094 0.217 0.000 1.047 89 V CA 2.121 64.507 62.300 0.143 0.000 1.035 89 V CB -1.382 30.593 31.823 0.254 0.000 0.658 89 V HN 0.589 nan 8.190 nan 0.000 0.452 90 G N 0.269 109.231 108.800 0.271 0.000 2.421 90 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 90 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 90 G C 1.897 176.931 174.900 0.224 0.000 1.171 90 G CA 1.396 46.685 45.100 0.316 0.000 0.775 90 G HN 0.638 nan 8.290 nan 0.000 0.543 91 S N 1.087 116.908 115.700 0.202 0.000 2.399 91 S HA 0.189 4.658 4.470 -0.001 0.000 0.231 91 S C 2.460 177.103 174.600 0.073 0.000 1.022 91 S CA 1.377 59.668 58.200 0.153 0.000 0.983 91 S CB -0.356 62.875 63.200 0.051 0.000 0.803 91 S HN 0.612 nan 8.310 nan 0.000 0.480 92 A N 0.899 123.748 122.820 0.049 0.000 2.216 92 A HA 0.464 4.783 4.320 -0.001 0.000 0.214 92 A C 1.797 179.399 177.584 0.031 0.000 1.160 92 A CA 0.824 52.870 52.037 0.015 0.000 0.725 92 A CB -1.305 17.694 19.000 -0.000 0.000 0.784 92 A HN 1.663 nan 8.150 nan 0.000 0.472 93 G N -2.977 105.863 108.800 0.066 0.000 2.131 93 G HA2 0.215 4.175 3.960 -0.001 0.000 0.223 93 G HA3 0.215 4.175 3.960 -0.001 0.000 0.223 93 G C 1.342 176.275 174.900 0.055 0.000 0.990 93 G CA 0.603 45.737 45.100 0.056 0.000 0.671 93 G HN 2.078 nan 8.290 nan 0.000 0.521 94 G N -1.926 106.924 108.800 0.083 0.000 2.157 94 G HA2 0.385 4.344 3.960 -0.001 0.000 0.239 94 G HA3 0.385 4.344 3.960 -0.001 0.000 0.239 94 G C 0.470 175.405 174.900 0.058 0.000 0.982 94 G CA 1.047 46.194 45.100 0.079 0.000 0.650 94 G HN 2.510 nan 8.290 nan 0.000 0.527 95 A N -1.227 121.621 122.820 0.047 0.000 2.517 95 A HA 0.957 5.277 4.320 -0.001 0.000 0.297 95 A C -0.320 177.272 177.584 0.012 0.000 1.050 95 A CA 0.073 52.126 52.037 0.027 0.000 0.694 95 A CB 1.862 20.867 19.000 0.008 0.000 1.277 95 A HN 1.922 nan 8.150 nan 0.000 0.400 96 V N 0.465 120.384 119.914 0.008 0.000 3.040 96 V HA 0.583 4.703 4.120 -0.001 0.000 0.312 96 V C 1.023 177.106 176.094 -0.018 0.000 1.115 96 V CA -0.324 61.967 62.300 -0.016 0.000 0.998 96 V CB 1.498 33.307 31.823 -0.023 0.000 1.042 96 V HN 1.083 nan 8.190 nan 0.000 0.433 97 Q N 0.930 120.711 119.800 -0.031 0.000 2.050 97 Q HA -0.035 4.304 4.340 -0.001 0.000 0.202 97 Q C 0.805 176.793 176.000 -0.020 0.000 0.980 97 Q CA 2.172 57.960 55.803 -0.026 0.000 0.840 97 Q CB 0.195 28.913 28.738 -0.033 0.000 0.898 97 Q HN 0.856 nan 8.270 nan 0.000 0.424 98 Q N -0.818 118.965 119.800 -0.028 0.000 2.479 98 Q HA 0.410 4.750 4.340 -0.001 0.000 0.276 98 Q C -2.081 173.885 176.000 -0.057 0.000 0.989 98 Q CA -0.451 55.335 55.803 -0.029 0.000 0.864 98 Q CB 1.424 30.145 28.738 -0.028 0.000 1.444 98 Q HN 0.248 nan 8.270 nan 0.000 0.388 99 L N 4.271 125.453 121.223 -0.069 0.000 2.298 99 L HA 0.514 4.853 4.340 -0.001 0.000 0.284 99 L C -1.026 175.694 176.870 -0.250 0.000 1.013 99 L CA -0.638 54.095 54.840 -0.179 0.000 0.824 99 L CB 1.178 43.124 42.059 -0.190 0.000 1.221 99 L HN 0.536 nan 8.230 nan 0.000 0.418 100 L N 4.052 125.084 121.223 -0.318 0.000 2.287 100 L HA 0.442 4.782 4.340 -0.001 0.000 0.287 100 L C -0.882 175.690 176.870 -0.497 0.000 1.022 100 L CA -0.397 54.234 54.840 -0.348 0.000 0.814 100 L CB 1.228 43.081 42.059 -0.345 0.000 1.217 100 L HN 0.383 nan 8.230 nan 0.000 0.420 101 F N 2.482 122.262 119.950 -0.284 0.000 2.361 101 F HA 0.314 4.841 4.527 -0.001 0.000 0.364 101 F C -0.172 175.438 175.800 -0.318 0.000 1.120 101 F CA -0.418 57.448 58.000 -0.224 0.000 1.102 101 F CB 0.478 39.372 39.000 -0.177 0.000 1.183 101 F HN 0.263 nan 8.300 nan 0.000 0.476 102 Y N 4.186 124.502 120.300 0.027 0.000 2.595 102 Y HA 0.346 4.895 4.550 -0.001 0.000 0.347 102 Y C 0.225 176.103 175.900 -0.037 0.000 1.025 102 Y CA -0.494 57.608 58.100 0.004 0.000 1.295 102 Y CB 0.376 38.855 38.460 0.031 0.000 1.147 102 Y HN 0.410 nan 8.280 nan 0.000 0.515 103 M N 3.503 123.139 119.600 0.060 0.000 2.108 103 M HA 0.445 4.925 4.480 -0.001 0.000 0.354 103 M C 0.198 176.584 176.300 0.144 0.000 1.229 103 M CA -0.541 54.781 55.300 0.036 0.000 1.081 103 M CB 0.947 33.576 32.600 0.047 0.000 1.606 103 M HN 0.636 nan 8.290 nan 0.000 0.467 104 A N 2.428 125.280 122.820 0.054 0.000 2.440 104 A HA 0.157 4.476 4.320 -0.001 0.000 0.251 104 A C -0.208 177.407 177.584 0.052 0.000 1.089 104 A CA -0.444 51.620 52.037 0.046 0.000 0.779 104 A CB 0.154 19.118 19.000 -0.059 0.000 1.022 104 A HN 0.770 nan 8.150 nan 0.000 0.492 105 D N 1.674 122.070 120.400 -0.007 0.000 2.401 105 D HA 0.090 4.729 4.640 -0.001 0.000 0.254 105 D C 0.893 177.061 176.300 -0.219 0.000 1.192 105 D CA 0.451 54.248 54.000 -0.338 0.000 0.885 105 D CB 0.724 41.379 40.800 -0.242 0.000 1.147 105 D HN 0.546 nan 8.370 nan 0.000 0.478 106 Q N 1.506 121.158 119.800 -0.247 0.000 2.451 106 Q HA -0.007 4.333 4.340 -0.001 0.000 0.206 106 Q C 1.047 176.980 176.000 -0.111 0.000 0.947 106 Q CA 0.478 56.205 55.803 -0.127 0.000 0.937 106 Q CB 0.279 28.966 28.738 -0.085 0.000 1.025 106 Q HN 0.513 nan 8.270 nan 0.000 0.511 107 S N -1.275 114.339 115.700 -0.143 0.000 2.593 107 S HA 0.459 4.929 4.470 -0.001 0.000 0.236 107 S C 0.580 175.133 174.600 -0.079 0.000 0.991 107 S CA -0.473 57.668 58.200 -0.098 0.000 0.963 107 S CB 0.575 63.716 63.200 -0.098 0.000 0.865 107 S HN 0.226 nan 8.310 nan 0.000 0.488 108 A N 2.437 125.208 122.820 -0.081 0.000 2.386 108 A HA 0.606 4.926 4.320 -0.001 0.000 0.248 108 A C 0.748 178.313 177.584 -0.033 0.000 1.082 108 A CA -0.033 51.974 52.037 -0.049 0.000 0.789 108 A CB 0.014 18.989 19.000 -0.041 0.000 1.025 108 A HN 0.892 nan 8.150 nan 0.000 0.490 109 S N 1.763 117.453 115.700 -0.017 0.000 2.560 109 S HA 0.455 4.924 4.470 -0.001 0.000 0.284 109 S C 1.146 175.743 174.600 -0.004 0.000 1.327 109 S CA 0.283 58.478 58.200 -0.009 0.000 1.055 109 S CB -0.113 63.087 63.200 0.000 0.000 0.868 109 S HN 2.617 nan 8.310 nan 0.000 0.506 110 G N 3.538 112.336 108.800 -0.003 0.000 2.672 110 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.324 110 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.324 110 G C 0.482 175.377 174.900 -0.009 0.000 1.286 110 G CA 0.551 45.654 45.100 0.005 0.000 1.004 110 G HN 0.844 nan 8.290 nan 0.000 0.548 111 N N 1.597 120.309 118.700 0.020 0.000 2.251 111 N HA 0.104 4.844 4.740 -0.001 0.000 0.217 111 N C 2.039 177.572 175.510 0.039 0.000 1.124 111 N CA 1.192 54.247 53.050 0.008 0.000 0.843 111 N CB 0.240 38.786 38.487 0.098 0.000 1.024 111 N HN 0.792 nan 8.380 nan 0.000 0.501 112 T N -3.594 110.976 114.554 0.026 0.000 3.085 112 T HA 0.029 4.379 4.350 -0.001 0.000 0.263 112 T C 1.977 176.681 174.700 0.006 0.000 1.127 112 T CA 0.723 62.842 62.100 0.032 0.000 1.103 112 T CB -0.028 68.856 68.868 0.026 0.000 0.921 112 T HN 0.088 nan 8.240 nan 0.000 0.510 113 G N 1.967 110.754 108.800 -0.021 0.000 2.459 113 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.217 113 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.217 113 G C 1.431 176.287 174.900 -0.074 0.000 1.183 113 G CA 0.732 45.808 45.100 -0.041 0.000 0.776 113 G HN 0.501 nan 8.290 nan 0.000 0.552 114 L N 0.311 121.470 121.223 -0.106 0.000 2.093 114 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 114 L C 3.255 179.919 176.870 -0.342 0.000 1.085 114 L CA 1.523 56.200 54.840 -0.272 0.000 0.755 114 L CB -0.575 41.354 42.059 -0.216 0.000 0.904 114 L HN 0.233 nan 8.230 nan 0.000 0.435 115 T N -0.799 113.734 114.554 -0.035 0.000 2.684 115 T HA -0.283 4.067 4.350 -0.001 0.000 0.267 115 T C 1.799 176.519 174.700 0.033 0.000 1.036 115 T CA 1.494 63.658 62.100 0.107 0.000 1.148 115 T CB -0.217 68.733 68.868 0.136 0.000 0.863 115 T HN 0.397 nan 8.240 nan 0.000 0.436 116 Q N 0.531 120.332 119.800 0.003 0.000 2.170 116 Q HA 0.041 4.380 4.340 -0.001 0.000 0.203 116 Q C 2.669 178.677 176.000 0.013 0.000 0.976 116 Q CA 1.276 57.091 55.803 0.021 0.000 0.858 116 Q CB -0.310 28.449 28.738 0.035 0.000 0.907 116 Q HN 0.571 nan 8.270 nan 0.000 0.433 117 A N 0.475 123.258 122.820 -0.061 0.000 1.873 117 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 117 A C 1.818 179.397 177.584 -0.008 0.000 1.186 117 A CA 1.050 53.060 52.037 -0.044 0.000 0.616 117 A CB -0.878 18.044 19.000 -0.131 0.000 0.823 117 A HN 0.365 nan 8.150 nan 0.000 0.442 118 F N 0.039 120.019 119.950 0.051 0.000 2.095 118 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 118 F C 2.404 178.169 175.800 -0.057 0.000 1.104 118 F CA 1.382 59.385 58.000 0.004 0.000 1.232 118 F CB -0.451 38.434 39.000 -0.191 0.000 0.987 118 F HN 0.315 nan 8.300 nan 0.000 0.475 119 N N 0.398 119.165 118.700 0.110 0.000 2.120 119 N HA -0.240 4.499 4.740 -0.001 0.000 0.188 119 N C 1.730 177.262 175.510 0.037 0.000 1.024 119 N CA 1.267 54.342 53.050 0.042 0.000 0.852 119 N CB -0.226 38.278 38.487 0.029 0.000 1.003 119 N HN 0.167 nan 8.380 nan 0.000 0.424 120 Q N -0.105 119.716 119.800 0.035 0.000 2.119 120 Q HA 0.098 4.438 4.340 -0.001 0.000 0.201 120 Q C 1.862 177.814 176.000 -0.079 0.000 0.972 120 Q CA 1.728 57.557 55.803 0.044 0.000 0.847 120 Q CB -0.527 28.298 28.738 0.144 0.000 0.903 120 Q HN 0.441 nan 8.270 nan 0.000 0.433 121 A N -0.693 121.914 122.820 -0.356 0.000 1.933 121 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 121 A C 2.204 179.719 177.584 -0.114 0.000 1.175 121 A CA 1.661 53.303 52.037 -0.658 0.000 0.628 121 A CB -0.673 17.900 19.000 -0.712 0.000 0.814 121 A HN 0.280 nan 8.150 nan 0.000 0.444 122 V N -0.830 119.122 119.914 0.063 0.000 2.407 122 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 122 V C 2.762 178.896 176.094 0.068 0.000 1.041 122 V CA 2.089 64.460 62.300 0.119 0.000 1.040 122 V CB -0.578 31.321 31.823 0.126 0.000 0.671 122 V HN 0.646 nan 8.190 nan 0.000 0.455 123 S N -0.013 115.716 115.700 0.048 0.000 2.356 123 S HA -0.234 4.236 4.470 -0.001 0.000 0.223 123 S C 1.751 176.385 174.600 0.058 0.000 1.032 123 S CA 1.948 60.177 58.200 0.049 0.000 1.005 123 S CB -0.412 62.815 63.200 0.046 0.000 0.867 123 S HN 0.637 nan 8.310 nan 0.000 0.449 124 D N 1.271 121.713 120.400 0.070 0.000 2.117 124 D HA -0.047 4.593 4.640 -0.001 0.000 0.197 124 D C 1.002 177.349 176.300 0.079 0.000 0.987 124 D CA 0.931 54.986 54.000 0.092 0.000 0.829 124 D CB -0.673 40.225 40.800 0.163 0.000 0.961 124 D HN 0.511 nan 8.370 nan 0.000 0.460 125 N N -0.836 117.907 118.700 0.071 0.000 2.725 125 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 125 N C 0.253 175.800 175.510 0.061 0.000 1.031 125 N CA 0.336 53.425 53.050 0.064 0.000 0.720 125 N CB -1.026 37.497 38.487 0.060 0.000 0.930 125 N HN 0.053 nan 8.380 nan 0.000 0.543 126 V N -1.084 118.878 119.914 0.079 0.000 3.212 126 V HA 0.389 4.509 4.120 -0.001 0.000 0.244 126 V C 1.202 177.328 176.094 0.053 0.000 1.151 126 V CA 0.879 63.220 62.300 0.068 0.000 1.119 126 V CB 0.138 32.015 31.823 0.090 0.000 0.838 126 V HN 0.585 nan 8.190 nan 0.000 0.470 127 A N 0.339 123.200 122.820 0.068 0.000 2.328 127 A HA 0.419 4.738 4.320 -0.001 0.000 0.284 127 A C 1.049 178.628 177.584 -0.008 0.000 1.160 127 A CA -0.116 51.938 52.037 0.029 0.000 0.818 127 A CB 0.794 19.824 19.000 0.050 0.000 1.087 127 A HN 0.193 nan 8.150 nan 0.000 0.504 128 K N 1.541 121.930 120.400 -0.019 0.000 2.167 128 K HA 0.108 4.427 4.320 -0.001 0.000 0.203 128 K C -0.014 176.596 176.600 0.015 0.000 1.052 128 K CA 1.302 57.586 56.287 -0.005 0.000 0.956 128 K CB 0.089 32.565 32.500 -0.040 0.000 0.735 128 K HN 0.508 nan 8.250 nan 0.000 0.451 129 V N 1.311 121.209 119.914 -0.027 0.000 2.709 129 V HA 0.457 4.577 4.120 -0.001 0.000 0.308 129 V C -1.037 174.984 176.094 -0.121 0.000 1.062 129 V CA -1.010 61.284 62.300 -0.009 0.000 0.901 129 V CB 1.880 33.731 31.823 0.047 0.000 1.003 129 V HN -0.081 nan 8.190 nan 0.000 0.425 130 I N 3.034 123.466 120.570 -0.229 0.000 2.499 130 I HA 0.414 4.584 4.170 -0.001 0.000 0.288 130 I C -0.309 175.752 176.117 -0.094 0.000 1.048 130 I CA -0.332 60.799 61.300 -0.281 0.000 1.062 130 I CB 1.978 39.529 38.000 -0.749 0.000 1.238 130 I HN 0.645 nan 8.210 nan 0.000 0.426 131 N N 4.465 123.179 118.700 0.022 0.000 2.499 131 N HA 0.611 5.351 4.740 -0.001 0.000 0.281 131 N C -1.291 174.357 175.510 0.230 0.000 1.098 131 N CA -0.228 52.894 53.050 0.121 0.000 0.979 131 N CB 1.156 39.701 38.487 0.096 0.000 1.121 131 N HN 0.336 nan 8.380 nan 0.000 0.466 132 V N 2.479 122.556 119.914 0.272 0.000 2.340 132 V HA 0.248 4.368 4.120 -0.001 0.000 0.277 132 V C -0.171 176.094 176.094 0.285 0.000 1.017 132 V CA -0.666 61.841 62.300 0.346 0.000 0.820 132 V CB 1.010 33.072 31.823 0.398 0.000 1.028 132 V HN 0.756 nan 8.190 nan 0.000 0.436 133 S N 5.728 121.614 115.700 0.311 0.000 2.704 133 S HA 0.525 4.995 4.470 -0.001 0.000 0.241 133 S C -0.110 174.673 174.600 0.305 0.000 1.264 133 S CA -0.096 58.269 58.200 0.275 0.000 1.236 133 S CB -0.464 62.897 63.200 0.269 0.000 0.928 133 S HN 0.539 nan 8.310 nan 0.000 0.492 134 L N 0.260 121.676 121.223 0.321 0.000 2.388 134 L HA 0.901 5.241 4.340 -0.001 0.000 0.264 134 L C 0.200 177.276 176.870 0.343 0.000 0.998 134 L CA -0.699 54.342 54.840 0.336 0.000 0.817 134 L CB 2.322 44.606 42.059 0.374 0.000 1.338 134 L HN 0.286 nan 8.230 nan 0.000 0.414 135 G N 0.516 109.540 108.800 0.373 0.000 2.576 135 G HA2 0.680 4.640 3.960 -0.001 0.000 0.290 135 G HA3 0.680 4.640 3.960 -0.001 0.000 0.290 135 G C -2.682 172.576 174.900 0.596 0.000 1.442 135 G CA -0.457 44.921 45.100 0.463 0.000 0.792 135 G HN 0.668 nan 8.290 nan 0.000 0.491 136 W N -1.388 120.051 121.300 0.232 0.000 3.059 136 W HA 0.538 5.198 4.660 -0.000 0.000 0.329 136 W C -0.234 176.417 176.519 0.221 0.000 1.246 136 W CA -2.318 55.151 57.345 0.206 0.000 1.190 136 W CB 0.441 30.026 29.460 0.208 0.000 1.423 136 W HN 1.005 nan 8.180 nan 0.000 0.571 137 c N 3.675 122.432 118.600 0.262 0.000 2.419 137 c HA -0.042 4.527 4.570 -0.001 0.000 0.398 137 c C 2.016 176.040 174.090 -0.109 0.000 1.498 137 c CA 1.287 57.668 56.329 0.086 0.000 1.494 137 c CB -1.128 41.450 42.510 0.113 0.000 2.485 137 c HN 0.756 nan 8.230 nan 0.000 0.608 138 E N 4.885 125.071 120.200 -0.024 0.000 2.204 138 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 138 E C 1.910 178.453 176.600 -0.095 0.000 0.990 138 E CA 1.405 57.771 56.400 -0.056 0.000 0.821 138 E CB -0.171 29.625 29.700 0.161 0.000 0.750 138 E HN 0.827 nan 8.360 nan 0.000 0.477 139 A N 1.548 124.389 122.820 0.036 0.000 1.969 139 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 139 A C 1.653 179.184 177.584 -0.088 0.000 1.169 139 A CA 1.550 53.645 52.037 0.097 0.000 0.635 139 A CB -0.243 18.829 19.000 0.121 0.000 0.810 139 A HN 0.190 nan 8.150 nan 0.000 0.445 140 D N 0.202 120.518 120.400 -0.141 0.000 2.123 140 D HA 0.013 4.652 4.640 -0.001 0.000 0.200 140 D C 2.248 178.327 176.300 -0.369 0.000 0.976 140 D CA 1.416 55.347 54.000 -0.114 0.000 0.831 140 D CB -0.481 40.382 40.800 0.106 0.000 0.974 140 D HN 0.391 nan 8.370 nan 0.000 0.469 141 A N 0.986 123.225 122.820 -0.969 0.000 1.940 141 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 141 A C 2.036 179.250 177.584 -0.618 0.000 1.176 141 A CA 1.899 53.257 52.037 -1.132 0.000 0.631 141 A CB -0.765 17.349 19.000 -1.477 0.000 0.814 141 A HN 0.215 nan 8.150 nan 0.000 0.446 142 N N -0.047 118.298 118.700 -0.591 0.000 2.216 142 N HA -0.005 4.735 4.740 -0.001 0.000 0.183 142 N C 1.664 176.956 175.510 -0.363 0.000 1.017 142 N CA 1.501 54.199 53.050 -0.587 0.000 0.861 142 N CB -0.317 37.634 38.487 -0.894 0.000 0.986 142 N HN 0.334 nan 8.380 nan 0.000 0.428 143 A N 0.301 122.978 122.820 -0.238 0.000 1.972 143 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 143 A C 1.317 178.850 177.584 -0.084 0.000 1.169 143 A CA 1.876 53.836 52.037 -0.127 0.000 0.635 143 A CB -0.403 18.564 19.000 -0.054 0.000 0.810 143 A HN 0.636 nan 8.150 nan 0.000 0.446 144 D N -3.069 117.295 120.400 -0.061 0.000 2.440 144 D HA 0.312 4.952 4.640 -0.001 0.000 0.216 144 D C 1.020 177.302 176.300 -0.030 0.000 1.150 144 D CA 0.678 54.672 54.000 -0.011 0.000 0.832 144 D CB -0.427 40.412 40.800 0.065 0.000 0.992 144 D HN 0.714 nan 8.370 nan 0.000 0.502 145 G N 0.021 108.760 108.800 -0.101 0.000 2.179 145 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.260 145 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.260 145 G C 1.176 176.017 174.900 -0.098 0.000 0.977 145 G CA 0.715 45.747 45.100 -0.113 0.000 0.641 145 G HN 0.360 nan 8.290 nan 0.000 0.533 146 T N 0.490 115.009 114.554 -0.058 0.000 2.746 146 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 146 T C 2.408 177.035 174.700 -0.121 0.000 1.039 146 T CA 1.458 63.578 62.100 0.033 0.000 1.142 146 T CB -0.117 68.917 68.868 0.277 0.000 0.866 146 T HN 0.444 nan 8.240 nan 0.000 0.444 147 L N 0.699 121.631 121.223 -0.486 0.000 1.989 147 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 147 L C 2.855 179.448 176.870 -0.462 0.000 1.071 147 L CA 1.831 56.092 54.840 -0.965 0.000 0.749 147 L CB -0.427 40.883 42.059 -1.248 0.000 0.890 147 L HN 0.302 nan 8.230 nan 0.000 0.431 148 Q N -0.549 119.061 119.800 -0.317 0.000 2.096 148 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 148 Q C 2.103 178.061 176.000 -0.069 0.000 0.982 148 Q CA 1.918 57.623 55.803 -0.163 0.000 0.850 148 Q CB -0.186 28.466 28.738 -0.143 0.000 0.901 148 Q HN 0.687 nan 8.270 nan 0.000 0.422 149 A N 0.742 123.531 122.820 -0.051 0.000 1.898 149 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 149 A C 1.777 179.355 177.584 -0.009 0.000 1.181 149 A CA 1.619 53.648 52.037 -0.014 0.000 0.620 149 A CB -0.463 18.545 19.000 0.012 0.000 0.819 149 A HN 0.535 nan 8.150 nan 0.000 0.442 150 E N -0.689 119.546 120.200 0.059 0.000 2.152 150 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 150 E C 1.440 177.964 176.600 -0.128 0.000 0.983 150 E CA 0.787 57.169 56.400 -0.030 0.000 0.818 150 E CB -0.135 29.755 29.700 0.316 0.000 0.758 150 E HN 0.501 nan 8.360 nan 0.000 0.467 151 D N 0.830 121.375 120.400 0.241 0.000 2.178 151 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 151 D C 1.821 178.159 176.300 0.063 0.000 0.980 151 D CA 0.892 55.071 54.000 0.300 0.000 0.842 151 D CB 0.102 41.096 40.800 0.324 0.000 0.948 151 D HN 0.036 nan 8.370 nan 0.000 0.472 152 R N -0.241 120.252 120.500 -0.012 0.000 2.096 152 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 152 R C 2.516 178.763 176.300 -0.088 0.000 1.127 152 R CA 0.884 56.963 56.100 -0.036 0.000 0.968 152 R CB -0.192 30.088 30.300 -0.034 0.000 0.861 152 R HN 0.296 nan 8.270 nan 0.000 0.440 153 I N -0.176 120.272 120.570 -0.204 0.000 2.202 153 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 153 I C 1.670 177.602 176.117 -0.307 0.000 1.091 153 I CA 1.262 62.388 61.300 -0.289 0.000 1.368 153 I CB -0.223 37.525 38.000 -0.420 0.000 1.058 153 I HN 0.020 nan 8.210 nan 0.000 0.410 154 F N 1.041 120.847 119.950 -0.241 0.000 2.234 154 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 154 F C 2.588 178.268 175.800 -0.200 0.000 1.087 154 F CA 0.891 58.689 58.000 -0.337 0.000 1.340 154 F CB -1.329 37.422 39.000 -0.416 0.000 1.031 154 F HN -0.001 nan 8.300 nan 0.000 0.500 155 A N -0.151 122.686 122.820 0.028 0.000 1.908 155 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 155 A C 2.303 179.881 177.584 -0.010 0.000 1.181 155 A CA 2.370 54.405 52.037 -0.003 0.000 0.627 155 A CB -1.354 17.655 19.000 0.015 0.000 0.818 155 A HN 0.349 nan 8.150 nan 0.000 0.445 156 T N 0.342 114.894 114.554 -0.004 0.000 2.746 156 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 156 T C 2.223 176.952 174.700 0.048 0.000 1.039 156 T CA 1.637 63.747 62.100 0.017 0.000 1.142 156 T CB -0.505 68.369 68.868 0.010 0.000 0.866 156 T HN 0.621 nan 8.240 nan 0.000 0.444 157 A N 1.650 124.517 122.820 0.078 0.000 1.865 157 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 157 A C 2.683 180.332 177.584 0.109 0.000 1.191 157 A CA 2.066 54.211 52.037 0.180 0.000 0.623 157 A CB -1.278 17.960 19.000 0.397 0.000 0.826 157 A HN 0.518 nan 8.150 nan 0.000 0.444 158 A N -0.289 122.502 122.820 -0.048 0.000 1.902 158 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 158 A C 2.516 180.098 177.584 -0.004 0.000 1.181 158 A CA 2.262 54.167 52.037 -0.221 0.000 0.623 158 A CB -1.076 17.486 19.000 -0.729 0.000 0.818 158 A HN 1.164 nan 8.150 nan 0.000 0.443 159 A N 0.123 122.949 122.820 0.011 0.000 1.933 159 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 159 A C 2.085 179.716 177.584 0.078 0.000 1.175 159 A CA 1.680 53.750 52.037 0.054 0.000 0.628 159 A CB -0.559 18.466 19.000 0.042 0.000 0.814 159 A HN 0.805 nan 8.150 nan 0.000 0.444 160 Q N -1.701 118.148 119.800 0.082 0.000 2.320 160 Q HA 0.384 4.723 4.340 -0.001 0.000 0.201 160 Q C 0.829 176.895 176.000 0.110 0.000 0.910 160 Q CA 0.654 56.510 55.803 0.088 0.000 0.946 160 Q CB -0.147 28.637 28.738 0.076 0.000 1.062 160 Q HN 0.936 nan 8.270 nan 0.000 0.503 161 G N 0.700 109.589 108.800 0.148 0.000 2.141 161 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.231 161 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.231 161 G C -0.299 174.733 174.900 0.221 0.000 0.984 161 G CA -0.035 45.177 45.100 0.187 0.000 0.660 161 G HN 0.431 nan 8.290 nan 0.000 0.525 162 Q N 0.418 120.349 119.800 0.219 0.000 2.259 162 Q HA 0.559 4.899 4.340 -0.001 0.000 0.249 162 Q C -0.399 175.814 176.000 0.355 0.000 0.914 162 Q CA 0.099 56.035 55.803 0.222 0.000 0.904 162 Q CB 1.195 30.035 28.738 0.171 0.000 1.213 162 Q HN 0.167 nan 8.270 nan 0.000 0.428 163 T N 2.943 117.701 114.554 0.341 0.000 2.788 163 T HA 0.361 4.711 4.350 -0.001 0.000 0.296 163 T C -0.806 174.034 174.700 0.234 0.000 1.009 163 T CA -0.380 61.989 62.100 0.450 0.000 0.949 163 T CB 0.032 69.184 68.868 0.473 0.000 0.946 163 T HN 0.245 nan 8.240 nan 0.000 0.453 164 F N 2.303 122.397 119.950 0.239 0.000 2.427 164 F HA 0.428 4.954 4.527 -0.001 0.000 0.352 164 F C 1.110 176.989 175.800 0.132 0.000 1.100 164 F CA -0.221 57.850 58.000 0.118 0.000 1.191 164 F CB 1.177 40.136 39.000 -0.068 0.000 1.128 164 F HN 0.368 nan 8.300 nan 0.000 0.533 165 S N 3.442 119.302 115.700 0.267 0.000 2.449 165 S HA 0.773 5.242 4.470 -0.001 0.000 0.310 165 S C -1.117 173.592 174.600 0.181 0.000 1.096 165 S CA -0.544 57.813 58.200 0.263 0.000 1.095 165 S CB 0.676 64.093 63.200 0.362 0.000 1.007 165 S HN 0.355 nan 8.310 nan 0.000 0.474 166 V N 4.320 124.297 119.914 0.106 0.000 2.577 166 V HA 0.430 4.550 4.120 -0.001 0.000 0.303 166 V C 0.074 176.214 176.094 0.077 0.000 1.042 166 V CA -0.945 61.394 62.300 0.065 0.000 0.872 166 V CB 1.892 33.667 31.823 -0.080 0.000 0.998 166 V HN 0.922 nan 8.190 nan 0.000 0.423 167 S N 2.443 118.213 115.700 0.117 0.000 2.546 167 S HA 0.013 4.482 4.470 -0.001 0.000 0.290 167 S C 1.459 176.128 174.600 0.115 0.000 1.290 167 S CA 0.357 58.633 58.200 0.126 0.000 1.069 167 S CB 0.922 64.219 63.200 0.161 0.000 0.846 167 S HN 1.102 nan 8.310 nan 0.000 0.495 168 S N 2.209 117.976 115.700 0.112 0.000 2.489 168 S HA 0.355 4.825 4.470 -0.001 0.000 0.228 168 S C 0.951 175.624 174.600 0.122 0.000 0.995 168 S CA 0.199 58.458 58.200 0.098 0.000 0.934 168 S CB -0.442 62.804 63.200 0.076 0.000 0.771 168 S HN 1.466 nan 8.310 nan 0.000 0.522 169 G N 0.017 108.918 108.800 0.169 0.000 2.362 169 G HA2 0.198 4.158 3.960 -0.001 0.000 0.656 169 G HA3 0.198 4.158 3.960 -0.001 0.000 0.656 169 G C -1.236 173.805 174.900 0.234 0.000 1.376 169 G CA -0.192 45.011 45.100 0.173 0.000 0.971 169 G HN 0.080 nan 8.290 nan 0.000 0.636 170 D N -0.164 120.348 120.400 0.186 0.000 2.469 170 D HA 0.287 4.927 4.640 -0.001 0.000 0.215 170 D C 1.171 177.373 176.300 -0.163 0.000 1.154 170 D CA 0.208 54.352 54.000 0.239 0.000 0.832 170 D CB 0.904 41.982 40.800 0.463 0.000 1.008 170 D HN 0.361 nan 8.370 nan 0.000 0.506 171 E N 0.025 120.122 120.200 -0.171 0.000 2.558 171 E HA 0.387 4.737 4.350 -0.001 0.000 0.205 171 E C 1.245 177.743 176.600 -0.171 0.000 1.006 171 E CA -0.144 56.120 56.400 -0.227 0.000 0.961 171 E CB 0.354 29.977 29.700 -0.128 0.000 1.044 171 E HN 0.131 nan 8.360 nan 0.000 0.465 172 G N 1.090 109.762 108.800 -0.214 0.000 2.594 172 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.297 172 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.297 172 G C 1.228 175.981 174.900 -0.244 0.000 1.273 172 G CA 1.028 45.988 45.100 -0.233 0.000 0.974 172 G HN 0.612 nan 8.290 nan 0.000 0.552 173 V N -2.766 116.877 119.914 -0.451 0.000 3.444 173 V HA 0.249 4.368 4.120 -0.001 0.000 0.271 173 V C 1.524 177.376 176.094 -0.403 0.000 1.188 173 V CA 2.033 64.031 62.300 -0.502 0.000 1.168 173 V CB -0.913 30.393 31.823 -0.862 0.000 0.810 173 V HN 0.655 nan 8.190 nan 0.000 0.500 174 Y N 0.260 120.546 120.300 -0.025 0.000 2.833 174 Y HA 0.420 4.970 4.550 -0.000 0.000 0.339 174 Y C 1.931 177.823 175.900 -0.014 0.000 1.032 174 Y CA -0.168 57.926 58.100 -0.010 0.000 1.450 174 Y CB 0.295 38.735 38.460 -0.032 0.000 1.296 174 Y HN 0.256 nan 8.280 nan 0.000 0.535 175 E N 0.390 120.642 120.200 0.087 0.000 2.085 175 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 175 E C 1.319 177.982 176.600 0.106 0.000 0.994 175 E CA 1.728 58.177 56.400 0.081 0.000 0.801 175 E CB -0.216 29.526 29.700 0.069 0.000 0.743 175 E HN 0.501 nan 8.360 nan 0.000 0.453 176 c N 0.899 119.560 118.600 0.101 0.000 2.697 176 c HA 0.270 4.840 4.570 -0.001 0.000 0.267 176 c C 0.946 175.089 174.090 0.088 0.000 1.278 176 c CA -0.433 55.951 56.329 0.091 0.000 1.708 176 c CB -1.734 40.813 42.510 0.061 0.000 1.860 176 c HN 0.296 nan 8.230 nan 0.000 0.589 177 N N 2.176 120.939 118.700 0.105 0.000 3.034 177 N HA 0.101 4.841 4.740 -0.001 0.000 0.265 177 N C -0.149 175.421 175.510 0.101 0.000 1.166 177 N CA 0.198 53.295 53.050 0.079 0.000 1.081 177 N CB -1.232 37.291 38.487 0.060 0.000 1.378 177 N HN 0.429 nan 8.380 nan 0.000 0.520 178 N N 1.445 120.185 118.700 0.067 0.000 2.727 178 N HA -0.296 4.443 4.740 -0.001 0.000 0.249 178 N C -0.819 174.788 175.510 0.162 0.000 1.048 178 N CA 0.609 53.698 53.050 0.066 0.000 0.714 178 N CB -0.769 37.674 38.487 -0.074 0.000 0.959 178 N HN 0.586 nan 8.380 nan 0.000 0.544 179 R N -1.053 119.529 120.500 0.136 0.000 3.205 179 R HA -0.215 4.125 4.340 -0.001 0.000 0.249 179 R C 0.823 177.145 176.300 0.037 0.000 0.937 179 R CA 1.107 57.267 56.100 0.100 0.000 0.641 179 R CB -1.632 28.726 30.300 0.096 0.000 1.114 179 R HN 0.926 nan 8.270 nan 0.000 0.451 180 G N -1.336 107.494 108.800 0.050 0.000 2.183 180 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.168 180 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.168 180 G C -0.452 174.324 174.900 -0.207 0.000 1.008 180 G CA -0.112 44.923 45.100 -0.108 0.000 0.677 180 G HN 0.303 nan 8.290 nan 0.000 0.498 181 Y N 1.072 121.284 120.300 -0.146 0.000 2.319 181 Y HA 0.481 5.031 4.550 0.001 0.000 0.328 181 Y C -1.769 173.882 175.900 -0.415 0.000 1.133 181 Y CA -2.169 55.795 58.100 -0.227 0.000 1.265 181 Y CB 0.830 39.186 38.460 -0.173 0.000 1.218 181 Y HN -0.046 nan 8.280 nan 0.000 0.508 182 P HA -0.083 nan 4.420 nan 0.000 0.264 182 P C -0.198 176.621 177.300 -0.802 0.000 1.183 182 P CA 0.652 63.202 63.100 -0.916 0.000 0.763 182 P CB 0.484 31.929 31.700 -0.425 0.000 0.807 183 D N 2.364 122.046 120.400 -1.196 0.000 2.837 183 D HA 0.249 4.888 4.640 -0.001 0.000 0.340 183 D C 1.116 177.211 176.300 -0.341 0.000 1.451 183 D CA 0.306 54.013 54.000 -0.489 0.000 0.798 183 D CB -0.200 40.467 40.800 -0.222 0.000 1.169 183 D HN 0.473 nan 8.370 nan 0.000 0.449 184 G N 1.029 109.556 108.800 -0.455 0.000 2.622 184 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.307 184 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.307 184 G C 0.991 175.437 174.900 -0.757 0.000 1.226 184 G CA 0.743 45.295 45.100 -0.914 0.000 0.997 184 G HN 0.729 nan 8.290 nan 0.000 0.551 185 S N -0.604 114.677 115.700 -0.698 0.000 2.605 185 S HA 0.409 4.878 4.470 -0.001 0.000 0.217 185 S C 0.722 174.797 174.600 -0.875 0.000 0.958 185 S CA 1.171 59.015 58.200 -0.593 0.000 0.919 185 S CB 0.230 63.244 63.200 -0.311 0.000 0.780 185 S HN 0.905 nan 8.310 nan 0.000 0.507 186 T N 3.187 117.483 114.554 -0.431 0.000 2.727 186 T HA 0.385 4.735 4.350 -0.001 0.000 0.298 186 T C -0.862 173.816 174.700 -0.038 0.000 0.942 186 T CA -0.198 61.736 62.100 -0.275 0.000 0.997 186 T CB -0.118 68.683 68.868 -0.112 0.000 0.917 186 T HN 0.377 nan 8.240 nan 0.000 0.487 187 Y N 1.572 121.819 120.300 -0.088 0.000 2.446 187 Y HA 0.624 5.174 4.550 -0.001 0.000 0.338 187 Y C 0.846 176.652 175.900 -0.157 0.000 1.055 187 Y CA -1.206 56.793 58.100 -0.167 0.000 1.101 187 Y CB 1.904 40.214 38.460 -0.250 0.000 1.221 187 Y HN 0.692 nan 8.280 nan 0.000 0.460 188 S N 0.769 116.481 115.700 0.021 0.000 2.625 188 S HA 0.831 5.301 4.470 -0.001 0.000 0.271 188 S C -1.132 173.442 174.600 -0.043 0.000 1.161 188 S CA -0.856 57.318 58.200 -0.045 0.000 0.820 188 S CB 1.538 64.738 63.200 0.000 0.000 1.137 188 S HN 0.786 nan 8.310 nan 0.000 0.470 189 V N -1.957 117.936 119.914 -0.035 0.000 3.160 189 V HA 0.919 5.038 4.120 -0.001 0.000 0.310 189 V C -0.158 175.976 176.094 0.067 0.000 1.181 189 V CA -0.719 61.586 62.300 0.009 0.000 1.047 189 V CB 1.362 33.186 31.823 0.002 0.000 1.068 189 V HN 1.074 nan 8.190 nan 0.000 0.441 190 S N 1.871 117.630 115.700 0.098 0.000 2.554 190 S HA 0.466 4.936 4.470 -0.001 0.000 0.278 190 S C -0.780 173.932 174.600 0.187 0.000 1.242 190 S CA -0.594 57.694 58.200 0.146 0.000 1.051 190 S CB 0.756 64.044 63.200 0.147 0.000 0.986 190 S HN 0.925 nan 8.310 nan 0.000 0.502 191 W N 6.224 127.514 121.300 -0.018 0.000 2.469 191 W HA 0.407 5.066 4.660 -0.001 0.000 0.320 191 W C -2.419 174.179 176.519 0.132 0.000 1.086 191 W CA -2.633 54.695 57.345 -0.028 0.000 1.211 191 W CB 2.009 31.332 29.460 -0.229 0.000 1.298 191 W HN 0.570 nan 8.180 nan 0.000 0.525 192 P HA 0.050 nan 4.420 nan 0.000 0.257 192 P C 0.931 177.721 177.300 -0.851 0.000 1.325 192 P CA 0.482 62.655 63.100 -1.545 0.000 0.850 192 P CB 0.235 31.043 31.700 -1.487 0.000 1.324 193 A N 1.537 124.159 122.820 -0.330 0.000 1.978 193 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 193 A C 2.263 179.791 177.584 -0.094 0.000 1.170 193 A CA 2.192 54.132 52.037 -0.162 0.000 0.636 193 A CB -1.402 17.587 19.000 -0.018 0.000 0.810 193 A HN 0.396 nan 8.150 nan 0.000 0.448 194 S N -0.603 115.094 115.700 -0.005 0.000 2.555 194 S HA 0.078 4.548 4.470 -0.001 0.000 0.230 194 S C 0.988 175.688 174.600 0.165 0.000 0.978 194 S CA 0.552 58.839 58.200 0.144 0.000 0.934 194 S CB -0.664 62.696 63.200 0.267 0.000 0.766 194 S HN 0.456 nan 8.310 nan 0.000 0.533 195 S N 3.422 119.098 115.700 -0.040 0.000 2.549 195 S HA 0.209 4.678 4.470 -0.001 0.000 0.283 195 S C -1.206 173.434 174.600 0.066 0.000 1.320 195 S CA -1.255 56.965 58.200 0.033 0.000 1.058 195 S CB 0.880 63.892 63.200 -0.313 0.000 0.882 195 S HN 0.271 nan 8.310 nan 0.000 0.498 196 P HA 0.029 nan 4.420 nan 0.000 0.237 196 P C 0.116 177.590 177.300 0.289 0.000 1.178 196 P CA 0.519 63.737 63.100 0.197 0.000 0.766 196 P CB 0.047 31.808 31.700 0.101 0.000 0.876 197 N N 0.251 119.010 118.700 0.097 0.000 2.270 197 N HA 0.083 4.822 4.740 -0.001 0.000 0.198 197 N C 0.618 175.997 175.510 -0.218 0.000 1.117 197 N CA 0.209 53.172 53.050 -0.145 0.000 0.845 197 N CB 1.030 39.469 38.487 -0.081 0.000 0.980 197 N HN 0.202 nan 8.380 nan 0.000 0.486 198 V N -2.448 117.500 119.914 0.057 0.000 3.102 198 V HA 0.563 4.683 4.120 -0.001 0.000 0.312 198 V C -0.470 175.828 176.094 0.340 0.000 1.135 198 V CA -1.087 61.296 62.300 0.138 0.000 1.022 198 V CB 2.401 34.039 31.823 -0.307 0.000 1.056 198 V HN -0.239 nan 8.190 nan 0.000 0.436 199 I N 2.684 123.419 120.570 0.276 0.000 2.325 199 I HA 0.609 4.779 4.170 -0.001 0.000 0.291 199 I C 0.740 176.880 176.117 0.039 0.000 1.019 199 I CA -0.101 61.267 61.300 0.112 0.000 1.302 199 I CB 0.846 38.845 38.000 -0.001 0.000 1.401 199 I HN 0.995 nan 8.210 nan 0.000 0.485 200 A N 7.302 130.138 122.820 0.026 0.000 2.289 200 A HA 0.622 4.942 4.320 -0.001 0.000 0.298 200 A C -0.296 177.265 177.584 -0.039 0.000 1.208 200 A CA -0.409 51.634 52.037 0.010 0.000 0.845 200 A CB 0.651 19.681 19.000 0.050 0.000 1.125 200 A HN 0.466 nan 8.150 nan 0.000 0.517 201 V N 3.332 123.237 119.914 -0.016 0.000 2.378 201 V HA 0.598 4.718 4.120 -0.001 0.000 0.288 201 V C 0.957 177.064 176.094 0.021 0.000 1.016 201 V CA -0.008 62.276 62.300 -0.028 0.000 0.840 201 V CB 1.090 32.935 31.823 0.036 0.000 0.994 201 V HN 1.132 nan 8.190 nan 0.000 0.431 202 G N 2.987 111.775 108.800 -0.019 0.000 2.531 202 G HA2 0.721 4.681 3.960 -0.001 0.000 0.281 202 G HA3 0.721 4.681 3.960 -0.001 0.000 0.281 202 G C -0.064 174.873 174.900 0.061 0.000 1.382 202 G CA -0.270 44.847 45.100 0.028 0.000 1.045 202 G HN 1.034 nan 8.290 nan 0.000 0.533 203 G N -1.210 107.673 108.800 0.138 0.000 2.591 203 G HA2 0.615 4.575 3.960 -0.001 0.000 0.306 203 G HA3 0.615 4.575 3.960 -0.001 0.000 0.306 203 G C -0.398 174.631 174.900 0.215 0.000 1.334 203 G CA 0.173 45.390 45.100 0.196 0.000 0.981 203 G HN 0.937 nan 8.290 nan 0.000 0.491 204 T N -1.842 112.798 114.554 0.143 0.000 2.926 204 T HA 0.725 5.074 4.350 -0.001 0.000 0.289 204 T C -0.192 174.590 174.700 0.137 0.000 1.054 204 T CA -0.665 61.526 62.100 0.151 0.000 1.015 204 T CB 1.942 70.875 68.868 0.109 0.000 1.167 204 T HN 0.342 nan 8.240 nan 0.000 0.526 205 T N 2.562 117.202 114.554 0.143 0.000 2.733 205 T HA 0.495 4.845 4.350 -0.001 0.000 0.294 205 T C -0.540 174.103 174.700 -0.096 0.000 0.956 205 T CA -0.551 61.566 62.100 0.029 0.000 0.987 205 T CB 0.504 69.441 68.868 0.114 0.000 0.920 205 T HN 0.610 nan 8.240 nan 0.000 0.470 206 L N 5.047 126.138 121.223 -0.219 0.000 2.272 206 L HA 0.545 4.884 4.340 -0.001 0.000 0.289 206 L C -1.532 175.087 176.870 -0.419 0.000 1.032 206 L CA -0.599 54.112 54.840 -0.216 0.000 0.810 206 L CB 0.204 42.197 42.059 -0.110 0.000 1.205 206 L HN 0.544 nan 8.230 nan 0.000 0.422 207 Y N 2.742 122.929 120.300 -0.187 0.000 2.377 207 Y HA 0.704 5.253 4.550 -0.001 0.000 0.339 207 Y C 0.588 176.339 175.900 -0.249 0.000 1.011 207 Y CA -0.495 57.511 58.100 -0.155 0.000 1.093 207 Y CB 2.030 40.406 38.460 -0.139 0.000 1.201 207 Y HN 0.702 nan 8.280 nan 0.000 0.455 208 T N -2.035 112.523 114.554 0.007 0.000 2.916 208 T HA 0.577 4.926 4.350 -0.001 0.000 0.292 208 T C -0.025 174.687 174.700 0.020 0.000 1.055 208 T CA -1.044 61.035 62.100 -0.035 0.000 1.009 208 T CB 1.437 70.309 68.868 0.007 0.000 1.118 208 T HN 0.621 nan 8.240 nan 0.000 0.497 209 T N -0.947 113.610 114.554 0.005 0.000 2.788 209 T HA 0.294 4.644 4.350 -0.001 0.000 0.287 209 T C 1.801 176.513 174.700 0.021 0.000 1.007 209 T CA 0.015 62.124 62.100 0.015 0.000 1.005 209 T CB 0.607 69.483 68.868 0.013 0.000 1.012 209 T HN 1.015 nan 8.240 nan 0.000 0.530 210 S N 0.427 116.136 115.700 0.015 0.000 2.419 210 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 210 S C 2.135 176.741 174.600 0.010 0.000 1.019 210 S CA 0.643 58.849 58.200 0.010 0.000 0.982 210 S CB -1.099 62.105 63.200 0.006 0.000 0.789 210 S HN 1.073 nan 8.310 nan 0.000 0.490 211 A N 0.580 123.407 122.820 0.013 0.000 2.235 211 A HA 0.536 4.856 4.320 -0.001 0.000 0.208 211 A C 1.786 179.381 177.584 0.017 0.000 1.172 211 A CA 0.649 52.694 52.037 0.013 0.000 0.786 211 A CB -1.218 17.791 19.000 0.014 0.000 0.804 211 A HN 1.602 nan 8.150 nan 0.000 0.479 212 G N -2.096 106.716 108.800 0.022 0.000 2.157 212 G HA2 0.076 4.035 3.960 -0.001 0.000 0.248 212 G HA3 0.076 4.035 3.960 -0.001 0.000 0.248 212 G C 0.440 175.349 174.900 0.016 0.000 0.979 212 G CA 0.299 45.414 45.100 0.026 0.000 0.650 212 G HN 1.575 nan 8.290 nan 0.000 0.529 213 A N -0.437 122.396 122.820 0.022 0.000 2.407 213 A HA 0.592 4.912 4.320 -0.001 0.000 0.248 213 A C 0.299 177.899 177.584 0.027 0.000 1.082 213 A CA -0.127 51.933 52.037 0.040 0.000 0.785 213 A CB 0.269 19.301 19.000 0.053 0.000 1.020 213 A HN 1.416 nan 8.150 nan 0.000 0.489 214 Y N 2.173 122.422 120.300 -0.085 0.000 2.895 214 Y HA 0.086 4.635 4.550 -0.001 0.000 0.334 214 Y C 1.441 177.290 175.900 -0.084 0.000 1.261 214 Y CA 1.653 59.666 58.100 -0.144 0.000 1.560 214 Y CB 0.680 39.015 38.460 -0.209 0.000 1.253 214 Y HN 0.714 nan 8.280 nan 0.000 0.582 215 S N 3.545 118.968 115.700 -0.462 0.000 2.811 215 S HA 0.192 4.662 4.470 -0.001 0.000 0.237 215 S C -0.061 174.353 174.600 -0.311 0.000 1.038 215 S CA 0.281 58.346 58.200 -0.226 0.000 0.881 215 S CB -0.142 62.988 63.200 -0.117 0.000 0.815 215 S HN 0.888 nan 8.310 nan 0.000 0.582 216 N N -0.369 118.011 118.700 -0.534 0.000 3.127 216 N HA 0.193 4.933 4.740 -0.001 0.000 0.239 216 N C -2.420 172.986 175.510 -0.174 0.000 1.407 216 N CA -0.268 52.627 53.050 -0.258 0.000 0.891 216 N CB 1.446 39.879 38.487 -0.089 0.000 1.447 216 N HN 0.210 nan 8.380 nan 0.000 0.507 217 E N 0.748 120.972 120.200 0.040 0.000 2.272 217 E HA 0.365 4.715 4.350 -0.001 0.000 0.269 217 E C -0.864 175.828 176.600 0.153 0.000 0.877 217 E CA -0.679 55.801 56.400 0.134 0.000 0.755 217 E CB 2.329 32.128 29.700 0.165 0.000 1.192 217 E HN 0.613 nan 8.360 nan 0.000 0.422 218 T N -2.035 112.638 114.554 0.198 0.000 2.919 218 T HA 0.498 4.848 4.350 -0.001 0.000 0.282 218 T C 0.192 174.976 174.700 0.141 0.000 1.020 218 T CA -0.787 61.405 62.100 0.154 0.000 0.994 218 T CB 0.841 69.817 68.868 0.180 0.000 1.180 218 T HN 0.135 nan 8.240 nan 0.000 0.566 219 V N 1.220 121.199 119.914 0.108 0.000 2.763 219 V HA 0.082 4.202 4.120 -0.001 0.000 0.306 219 V C 0.131 176.345 176.094 0.200 0.000 1.059 219 V CA -0.446 61.920 62.300 0.111 0.000 1.138 219 V CB -0.085 31.767 31.823 0.048 0.000 0.940 219 V HN 0.849 nan 8.190 nan 0.000 0.489 220 W N 7.057 128.379 121.300 0.037 0.000 2.529 220 W HA 0.321 4.980 4.660 -0.002 0.000 0.319 220 W C 0.122 176.684 176.519 0.072 0.000 1.362 220 W CA -0.496 56.882 57.345 0.056 0.000 1.348 220 W CB -0.200 29.295 29.460 0.060 0.000 1.403 220 W HN 0.626 nan 8.180 nan 0.000 0.519 221 N N 5.122 123.754 118.700 -0.113 0.000 2.699 221 N HA 0.048 4.788 4.740 -0.001 0.000 0.271 221 N C -0.708 174.772 175.510 -0.050 0.000 1.216 221 N CA -0.232 52.657 53.050 -0.267 0.000 0.844 221 N CB 0.960 39.382 38.487 -0.109 0.000 1.462 221 N HN 0.649 nan 8.380 nan 0.000 0.555 222 E N 1.459 121.629 120.200 -0.049 0.000 2.451 222 E HA 0.292 4.642 4.350 -0.001 0.000 0.194 222 E C 0.926 177.606 176.600 0.133 0.000 1.027 222 E CA -0.031 56.455 56.400 0.143 0.000 0.914 222 E CB 0.259 30.137 29.700 0.297 0.000 1.054 222 E HN 0.866 nan 8.360 nan 0.000 0.461 223 G N 1.195 110.056 108.800 0.102 0.000 2.598 223 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 223 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 223 G C -0.310 174.654 174.900 0.107 0.000 1.302 223 G CA -0.637 44.550 45.100 0.146 0.000 0.903 223 G HN 0.146 nan 8.290 nan 0.000 0.575 224 L N 1.784 123.037 121.223 0.050 0.000 2.334 224 L HA 0.472 4.812 4.340 -0.001 0.000 0.277 224 L C 0.781 177.706 176.870 0.091 0.000 1.075 224 L CA -0.608 54.217 54.840 -0.024 0.000 0.804 224 L CB 1.181 43.129 42.059 -0.184 0.000 1.174 224 L HN 0.915 nan 8.230 nan 0.000 0.438 225 D N 0.170 120.668 120.400 0.164 0.000 2.447 225 D HA 0.040 4.680 4.640 -0.001 0.000 0.265 225 D C 1.055 177.400 176.300 0.075 0.000 1.250 225 D CA -0.260 53.836 54.000 0.159 0.000 1.046 225 D CB 0.534 41.522 40.800 0.313 0.000 1.095 225 D HN 0.491 nan 8.370 nan 0.000 0.555 226 S N -0.958 114.786 115.700 0.073 0.000 2.474 226 S HA -0.136 4.333 4.470 -0.001 0.000 0.235 226 S C 1.062 175.697 174.600 0.059 0.000 0.997 226 S CA 0.385 58.617 58.200 0.054 0.000 0.949 226 S CB -0.508 62.720 63.200 0.047 0.000 0.766 226 S HN 0.454 nan 8.310 nan 0.000 0.517 227 N N 1.385 120.130 118.700 0.075 0.000 2.412 227 N HA 0.189 4.929 4.740 -0.001 0.000 0.184 227 N C 1.292 176.852 175.510 0.083 0.000 1.101 227 N CA 0.849 53.961 53.050 0.103 0.000 0.881 227 N CB 0.265 38.841 38.487 0.148 0.000 0.969 227 N HN 0.686 nan 8.380 nan 0.000 0.459 228 G N 0.886 109.662 108.800 -0.041 0.000 2.141 228 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.231 228 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.231 228 G C 0.078 174.664 174.900 -0.523 0.000 0.984 228 G CA -0.084 44.918 45.100 -0.163 0.000 0.660 228 G HN 0.384 nan 8.290 nan 0.000 0.525 229 K N 0.487 120.522 120.400 -0.608 0.000 2.276 229 K HA 0.569 4.888 4.320 -0.001 0.000 0.283 229 K C 0.394 176.682 176.600 -0.519 0.000 1.044 229 K CA -0.877 54.907 56.287 -0.838 0.000 0.944 229 K CB 0.625 32.714 32.500 -0.685 0.000 1.012 229 K HN 0.191 nan 8.250 nan 0.000 0.472 230 L N 5.208 126.117 121.223 -0.524 0.000 2.380 230 L HA 0.224 4.564 4.340 -0.001 0.000 0.273 230 L C -1.446 175.107 176.870 -0.528 0.000 1.138 230 L CA 0.445 55.077 54.840 -0.347 0.000 0.832 230 L CB 0.239 42.190 42.059 -0.180 0.000 1.124 230 L HN 0.586 nan 8.230 nan 0.000 0.454 231 W N 6.079 127.253 121.300 -0.210 0.000 2.338 231 W HA 0.742 5.401 4.660 -0.002 0.000 0.315 231 W C -0.284 175.719 176.519 -0.861 0.000 1.005 231 W CA -0.157 57.010 57.345 -0.298 0.000 1.380 231 W CB 1.370 30.831 29.460 0.002 0.000 1.235 231 W HN 0.831 nan 8.180 nan 0.000 0.409 232 A N 1.375 123.570 122.820 -1.042 0.000 2.601 232 A HA 0.613 4.932 4.320 -0.001 0.000 0.291 232 A C -0.670 176.396 177.584 -0.863 0.000 1.075 232 A CA -0.774 50.504 52.037 -1.265 0.000 0.671 232 A CB 1.244 19.914 19.000 -0.549 0.000 1.277 232 A HN 0.128 nan 8.150 nan 0.000 0.417 233 T N 0.781 115.109 114.554 -0.378 0.000 2.853 233 T HA 0.448 4.798 4.350 -0.001 0.000 0.298 233 T C 0.857 175.554 174.700 -0.006 0.000 0.978 233 T CA 0.815 62.974 62.100 0.098 0.000 1.152 233 T CB -0.301 68.696 68.868 0.215 0.000 0.914 233 T HN 1.596 nan 8.240 nan 0.000 0.539 234 G N 2.704 111.540 108.800 0.060 0.000 2.441 234 G HA2 0.532 4.492 3.960 -0.001 0.000 0.243 234 G HA3 0.532 4.492 3.960 -0.001 0.000 0.243 234 G C 0.191 175.100 174.900 0.015 0.000 1.281 234 G CA -0.068 45.044 45.100 0.021 0.000 0.854 234 G HN 1.100 nan 8.290 nan 0.000 0.560 235 G N -0.737 108.064 108.800 0.001 0.000 2.556 235 G HA2 0.780 4.740 3.960 -0.001 0.000 0.294 235 G HA3 0.780 4.740 3.960 -0.001 0.000 0.294 235 G C -0.200 174.709 174.900 0.014 0.000 1.516 235 G CA 0.397 45.506 45.100 0.014 0.000 0.824 235 G HN 1.933 nan 8.290 nan 0.000 0.535 236 G N -0.670 108.162 108.800 0.054 0.000 2.439 236 G HA2 0.635 4.595 3.960 -0.001 0.000 0.186 236 G HA3 0.635 4.595 3.960 -0.001 0.000 0.186 236 G C -1.343 173.670 174.900 0.189 0.000 1.260 236 G CA 0.540 45.559 45.100 -0.135 0.000 1.020 236 G HN 2.175 nan 8.290 nan 0.000 0.470 237 Y N -0.721 119.594 120.300 0.025 0.000 2.562 237 Y HA 0.850 5.400 4.550 0.000 0.000 0.345 237 Y C 0.117 176.038 175.900 0.035 0.000 1.045 237 Y CA -0.726 57.422 58.100 0.079 0.000 1.028 237 Y CB 1.515 40.020 38.460 0.075 0.000 1.297 237 Y HN 0.832 nan 8.280 nan 0.000 0.463 238 S N 0.644 116.426 115.700 0.137 0.000 2.562 238 S HA 0.160 4.630 4.470 -0.001 0.000 0.281 238 S C 1.024 175.633 174.600 0.014 0.000 1.333 238 S CA -0.049 58.181 58.200 0.051 0.000 1.052 238 S CB 0.644 63.924 63.200 0.133 0.000 0.884 238 S HN 1.172 nan 8.310 nan 0.000 0.506 239 V N 3.587 123.358 119.914 -0.239 0.000 3.129 239 V HA 0.124 4.244 4.120 -0.001 0.000 0.259 239 V C 0.978 176.829 176.094 -0.405 0.000 1.116 239 V CA 0.966 63.056 62.300 -0.350 0.000 1.127 239 V CB -1.407 30.069 31.823 -0.578 0.000 0.742 239 V HN 0.945 nan 8.190 nan 0.000 0.474 240 Y N -0.242 120.073 120.300 0.025 0.000 2.506 240 Y HA 0.412 4.961 4.550 -0.001 0.000 0.287 240 Y C 1.463 177.369 175.900 0.009 0.000 1.147 240 Y CA -0.376 57.721 58.100 -0.005 0.000 1.241 240 Y CB 0.133 38.559 38.460 -0.057 0.000 1.279 240 Y HN 0.100 nan 8.280 nan 0.000 0.527 241 E N 1.857 122.169 120.200 0.186 0.000 2.344 241 E HA 0.128 4.478 4.350 -0.001 0.000 0.270 241 E C -0.289 176.344 176.600 0.054 0.000 1.021 241 E CA -0.017 56.458 56.400 0.124 0.000 0.887 241 E CB 1.294 31.088 29.700 0.156 0.000 0.997 241 E HN 0.119 nan 8.360 nan 0.000 0.429 242 S N 2.236 117.942 115.700 0.010 0.000 2.584 242 S HA 0.024 4.494 4.470 -0.001 0.000 0.270 242 S C 0.524 175.059 174.600 -0.109 0.000 1.346 242 S CA -0.323 57.849 58.200 -0.047 0.000 1.018 242 S CB 0.710 63.875 63.200 -0.059 0.000 0.899 242 S HN 0.341 nan 8.310 nan 0.000 0.542 243 K N 2.722 123.028 120.400 -0.156 0.000 2.416 243 K HA 0.125 4.444 4.320 -0.001 0.000 0.283 243 K C -2.339 174.032 176.600 -0.382 0.000 1.037 243 K CA -1.374 54.757 56.287 -0.261 0.000 0.995 243 K CB 0.099 32.444 32.500 -0.259 0.000 0.938 243 K HN 0.244 nan 8.250 nan 0.000 0.475 244 P HA -0.031 nan 4.420 nan 0.000 0.272 244 P C 0.396 177.157 177.300 -0.898 0.000 1.223 244 P CA -0.284 62.244 63.100 -0.952 0.000 0.784 244 P CB 1.180 31.757 31.700 -1.872 0.000 0.923 245 S N 1.278 116.604 115.700 -0.623 0.000 2.374 245 S HA -0.226 4.243 4.470 -0.001 0.000 0.227 245 S C 1.643 176.104 174.600 -0.232 0.000 1.037 245 S CA 1.439 59.461 58.200 -0.296 0.000 1.024 245 S CB -1.666 61.476 63.200 -0.096 0.000 0.861 245 S HN 0.718 nan 8.310 nan 0.000 0.456 246 W N 1.508 122.725 121.300 -0.138 0.000 2.595 246 W HA 0.261 4.920 4.660 -0.001 0.000 0.257 246 W C 1.856 178.242 176.519 -0.221 0.000 1.267 246 W CA 0.459 57.722 57.345 -0.137 0.000 1.300 246 W CB -0.629 28.761 29.460 -0.117 0.000 1.120 246 W HN 0.258 nan 8.180 nan 0.000 0.618 247 Q N 0.856 120.306 119.800 -0.582 0.000 2.444 247 Q HA -0.011 4.329 4.340 -0.001 0.000 0.206 247 Q C 1.893 177.726 176.000 -0.279 0.000 0.948 247 Q CA 0.812 56.311 55.803 -0.507 0.000 0.946 247 Q CB -0.055 28.262 28.738 -0.703 0.000 1.027 247 Q HN 0.298 nan 8.270 nan 0.000 0.513 248 S N 0.748 116.329 115.700 -0.199 0.000 2.440 248 S HA -0.128 4.342 4.470 -0.001 0.000 0.238 248 S C 2.087 176.652 174.600 -0.058 0.000 1.010 248 S CA 1.313 59.436 58.200 -0.129 0.000 0.972 248 S CB -0.246 62.897 63.200 -0.096 0.000 0.774 248 S HN 0.488 nan 8.310 nan 0.000 0.501 249 V N -0.720 119.208 119.914 0.022 0.000 2.913 249 V HA 0.082 4.201 4.120 -0.001 0.000 0.260 249 V C 0.828 176.958 176.094 0.060 0.000 1.098 249 V CA 0.547 62.905 62.300 0.096 0.000 1.121 249 V CB -0.922 31.040 31.823 0.231 0.000 0.714 249 V HN 0.241 nan 8.190 nan 0.000 0.487 250 V N 2.299 122.171 119.914 -0.070 0.000 2.267 250 V HA 0.312 4.432 4.120 -0.001 0.000 0.254 250 V C 0.709 176.695 176.094 -0.179 0.000 1.144 250 V CA 0.498 62.673 62.300 -0.209 0.000 0.992 250 V CB -0.081 31.391 31.823 -0.585 0.000 1.199 250 V HN 0.487 nan 8.190 nan 0.000 0.493 251 S N 3.547 119.194 115.700 -0.088 0.000 2.592 251 S HA 0.537 5.006 4.470 -0.001 0.000 0.271 251 S C 1.249 175.806 174.600 -0.072 0.000 1.326 251 S CA 0.647 58.804 58.200 -0.072 0.000 1.024 251 S CB 0.913 64.094 63.200 -0.031 0.000 0.921 251 S HN 1.702 nan 8.310 nan 0.000 0.527 252 G N 1.774 110.536 108.800 -0.063 0.000 2.132 252 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.228 252 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.228 252 G C 0.081 174.956 174.900 -0.042 0.000 1.000 252 G CA 0.347 45.424 45.100 -0.039 0.000 0.693 252 G HN 1.337 nan 8.290 nan 0.000 0.515 253 T N -1.614 112.885 114.554 -0.092 0.000 2.942 253 T HA 0.816 5.166 4.350 -0.001 0.000 0.289 253 T C -2.041 172.564 174.700 -0.158 0.000 1.044 253 T CA -1.265 60.773 62.100 -0.103 0.000 1.023 253 T CB 2.946 71.703 68.868 -0.186 0.000 1.123 253 T HN 0.136 nan 8.240 nan 0.000 0.512 254 P HA 0.291 nan 4.420 nan 0.000 0.275 254 P C 0.738 177.911 177.300 -0.211 0.000 1.266 254 P CA -0.349 62.590 63.100 -0.270 0.000 0.793 254 P CB 0.035 31.436 31.700 -0.498 0.000 1.074 255 G N 0.977 109.678 108.800 -0.166 0.000 3.397 255 G HA2 0.067 4.027 3.960 -0.001 0.000 0.248 255 G HA3 0.067 4.027 3.960 -0.001 0.000 0.248 255 G C 0.338 175.170 174.900 -0.113 0.000 1.284 255 G CA -0.189 44.830 45.100 -0.134 0.000 1.570 255 G HN 0.222 nan 8.290 nan 0.000 0.587 256 R N -0.305 120.127 120.500 -0.114 0.000 2.867 256 R HA 0.412 4.751 4.340 -0.001 0.000 0.268 256 R C -0.464 175.810 176.300 -0.042 0.000 1.014 256 R CA -1.214 54.867 56.100 -0.032 0.000 0.946 256 R CB 0.941 31.294 30.300 0.090 0.000 1.208 256 R HN 0.108 nan 8.270 nan 0.000 0.477 257 R N 2.464 122.966 120.500 0.004 0.000 2.404 257 R HA 0.134 4.473 4.340 -0.001 0.000 0.315 257 R C -0.573 175.779 176.300 0.087 0.000 1.032 257 R CA 0.180 56.277 56.100 -0.005 0.000 0.992 257 R CB -0.459 29.868 30.300 0.044 0.000 0.959 257 R HN 0.466 nan 8.270 nan 0.000 0.428 258 L N 6.201 127.441 121.223 0.029 0.000 2.334 258 L HA 0.418 4.758 4.340 -0.001 0.000 0.277 258 L C -0.403 176.653 176.870 0.310 0.000 1.075 258 L CA -0.992 53.943 54.840 0.158 0.000 0.804 258 L CB 0.977 42.870 42.059 -0.277 0.000 1.174 258 L HN 0.372 nan 8.230 nan 0.000 0.438 259 L N 1.364 122.854 121.223 0.445 0.000 2.469 259 L HA 0.762 5.102 4.340 -0.001 0.000 0.256 259 L C -2.868 174.134 176.870 0.219 0.000 1.006 259 L CA -2.475 52.565 54.840 0.335 0.000 0.832 259 L CB 0.649 42.822 42.059 0.190 0.000 1.421 259 L HN 0.213 nan 8.230 nan 0.000 0.410 260 P HA 0.267 nan 4.420 nan 0.000 0.279 260 P C -0.604 176.766 177.300 0.117 0.000 1.276 260 P CA -0.056 63.072 63.100 0.047 0.000 0.801 260 P CB 1.517 33.179 31.700 -0.062 0.000 1.127 261 D N -0.485 119.983 120.400 0.114 0.000 2.149 261 D HA 0.067 4.706 4.640 -0.001 0.000 0.206 261 D C 1.049 177.292 176.300 -0.095 0.000 0.967 261 D CA 1.420 55.527 54.000 0.178 0.000 0.848 261 D CB 0.220 41.125 40.800 0.175 0.000 0.998 261 D HN 0.467 nan 8.370 nan 0.000 0.474 262 I N -3.148 117.259 120.570 -0.272 0.000 3.195 262 I HA 0.552 4.721 4.170 -0.001 0.000 0.313 262 I C -1.173 174.715 176.117 -0.382 0.000 1.237 262 I CA -0.828 60.224 61.300 -0.414 0.000 0.963 262 I CB 2.594 40.208 38.000 -0.644 0.000 1.278 262 I HN -0.368 nan 8.210 nan 0.000 0.460 263 S N 1.071 116.464 115.700 -0.512 0.000 2.564 263 S HA 0.831 5.301 4.470 -0.001 0.000 0.274 263 S C -1.219 172.963 174.600 -0.697 0.000 1.124 263 S CA -0.415 57.558 58.200 -0.379 0.000 0.869 263 S CB 1.878 64.942 63.200 -0.227 0.000 1.105 263 S HN 0.547 nan 8.310 nan 0.000 0.472 264 F N 0.324 120.195 119.950 -0.132 0.000 2.726 264 F HA 0.408 4.934 4.527 -0.001 0.000 0.324 264 F C 0.009 175.774 175.800 -0.059 0.000 1.140 264 F CA -1.001 56.906 58.000 -0.156 0.000 0.964 264 F CB 0.540 39.324 39.000 -0.360 0.000 1.399 264 F HN 0.464 nan 8.300 nan 0.000 0.491 265 D N 0.427 120.961 120.400 0.222 0.000 2.583 265 D HA 0.317 4.957 4.640 -0.001 0.000 0.232 265 D C 0.174 176.426 176.300 -0.079 0.000 1.128 265 D CA 1.022 55.074 54.000 0.088 0.000 0.859 265 D CB 1.136 42.014 40.800 0.131 0.000 1.169 265 D HN 0.666 nan 8.370 nan 0.000 0.481 266 A N 3.119 125.816 122.820 -0.205 0.000 2.334 266 A HA 0.494 4.814 4.320 -0.001 0.000 0.184 266 A C 0.750 177.762 177.584 -0.954 0.000 1.594 266 A CA 0.492 52.197 52.037 -0.553 0.000 1.162 266 A CB -0.193 18.455 19.000 -0.587 0.000 1.426 266 A HN 0.689 nan 8.150 nan 0.000 0.494 267 A N 0.622 123.067 122.820 -0.625 0.000 2.511 267 A HA 0.338 4.658 4.320 -0.001 0.000 0.242 267 A C 1.195 178.607 177.584 -0.287 0.000 1.069 267 A CA 0.378 52.128 52.037 -0.478 0.000 0.763 267 A CB 0.279 19.267 19.000 -0.020 0.000 1.001 267 A HN 0.376 nan 8.150 nan 0.000 0.498 268 Q N 2.657 122.344 119.800 -0.188 0.000 2.135 268 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 268 Q C 1.818 177.768 176.000 -0.083 0.000 0.981 268 Q CA 2.320 58.043 55.803 -0.134 0.000 0.856 268 Q CB -0.519 28.146 28.738 -0.122 0.000 0.902 268 Q HN 0.969 nan 8.270 nan 0.000 0.425 269 G N -0.094 108.680 108.800 -0.043 0.000 2.535 269 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 269 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 269 G C 1.075 175.932 174.900 -0.072 0.000 1.122 269 G CA 1.406 46.479 45.100 -0.044 0.000 0.769 269 G HN 0.528 nan 8.290 nan 0.000 0.549 270 T N -2.838 111.674 114.554 -0.071 0.000 3.288 270 T HA 0.540 4.889 4.350 -0.001 0.000 0.293 270 T C 0.996 175.755 174.700 0.098 0.000 1.008 270 T CA 0.273 62.360 62.100 -0.022 0.000 0.929 270 T CB 0.879 69.687 68.868 -0.099 0.000 1.152 270 T HN 0.233 nan 8.240 nan 0.000 0.517 271 G N 1.185 110.001 108.800 0.028 0.000 2.508 271 G HA2 0.641 4.600 3.960 -0.001 0.000 0.278 271 G HA3 0.641 4.600 3.960 -0.001 0.000 0.278 271 G C -0.109 174.878 174.900 0.145 0.000 1.389 271 G CA -0.542 44.589 45.100 0.052 0.000 1.050 271 G HN 0.704 nan 8.290 nan 0.000 0.522 272 A N -0.990 121.915 122.820 0.142 0.000 2.310 272 A HA 0.638 4.957 4.320 -0.001 0.000 0.299 272 A C -0.135 177.458 177.584 0.015 0.000 1.147 272 A CA -0.536 51.596 52.037 0.157 0.000 0.818 272 A CB 0.498 19.646 19.000 0.248 0.000 1.096 272 A HN 0.520 nan 8.150 nan 0.000 0.495 273 L N 3.543 124.746 121.223 -0.035 0.000 2.278 273 L HA 0.349 4.689 4.340 -0.001 0.000 0.287 273 L C -0.670 176.114 176.870 -0.143 0.000 1.072 273 L CA -0.184 54.588 54.840 -0.113 0.000 0.819 273 L CB 0.261 42.233 42.059 -0.143 0.000 1.176 273 L HN 0.455 nan 8.230 nan 0.000 0.435 274 I N 3.306 123.776 120.570 -0.168 0.000 2.498 274 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 274 I C -0.318 175.700 176.117 -0.165 0.000 1.032 274 I CA -0.735 60.486 61.300 -0.131 0.000 1.073 274 I CB 1.730 39.696 38.000 -0.057 0.000 1.251 274 I HN 0.369 nan 8.210 nan 0.000 0.426 275 Y N 4.717 125.047 120.300 0.050 0.000 2.436 275 Y HA 0.192 4.741 4.550 -0.001 0.000 0.336 275 Y C 0.905 176.823 175.900 0.031 0.000 1.049 275 Y CA 0.268 58.401 58.100 0.055 0.000 1.294 275 Y CB 0.445 38.956 38.460 0.086 0.000 1.179 275 Y HN 0.503 nan 8.280 nan 0.000 0.520 276 N N 3.143 121.950 118.700 0.178 0.000 2.461 276 N HA 0.131 4.871 4.740 -0.001 0.000 0.284 276 N C -1.305 174.341 175.510 0.227 0.000 1.049 276 N CA -0.611 52.526 53.050 0.144 0.000 0.889 276 N CB 0.453 39.006 38.487 0.111 0.000 1.365 276 N HN 0.728 nan 8.380 nan 0.000 0.499 277 Y N 2.469 122.804 120.300 0.057 0.000 3.225 277 Y HA -0.292 4.258 4.550 0.000 0.000 0.211 277 Y C 1.488 177.425 175.900 0.061 0.000 1.223 277 Y CA 1.615 59.743 58.100 0.046 0.000 1.284 277 Y CB -1.493 36.983 38.460 0.027 0.000 1.367 277 Y HN 0.978 nan 8.280 nan 0.000 0.566 278 G N -1.488 107.406 108.800 0.157 0.000 2.205 278 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.261 278 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.261 278 G C 0.024 175.055 174.900 0.219 0.000 0.980 278 G CA 0.315 45.505 45.100 0.150 0.000 0.632 278 G HN 0.354 nan 8.290 nan 0.000 0.533 279 Q N -0.281 119.646 119.800 0.212 0.000 2.316 279 Q HA 0.614 4.954 4.340 -0.001 0.000 0.264 279 Q C -0.261 175.808 176.000 0.115 0.000 0.987 279 Q CA -0.907 54.992 55.803 0.160 0.000 0.852 279 Q CB 2.022 30.819 28.738 0.099 0.000 1.287 279 Q HN 0.330 nan 8.270 nan 0.000 0.448 280 L N 3.180 124.422 121.223 0.031 0.000 2.418 280 L HA 0.112 4.452 4.340 -0.001 0.000 0.274 280 L C -0.435 176.369 176.870 -0.111 0.000 1.135 280 L CA 0.932 55.661 54.840 -0.185 0.000 0.870 280 L CB 0.342 42.229 42.059 -0.287 0.000 1.154 280 L HN 0.504 nan 8.230 nan 0.000 0.462 281 Q N 3.634 123.363 119.800 -0.119 0.000 2.423 281 Q HA 0.383 4.723 4.340 -0.001 0.000 0.278 281 Q C -1.382 174.560 176.000 -0.096 0.000 1.097 281 Q CA -0.782 54.971 55.803 -0.083 0.000 0.809 281 Q CB 2.380 31.086 28.738 -0.052 0.000 1.391 281 Q HN 0.569 nan 8.270 nan 0.000 0.428 282 Q N 2.433 122.182 119.800 -0.086 0.000 2.331 282 Q HA 0.503 4.843 4.340 -0.001 0.000 0.257 282 Q C -1.359 174.591 176.000 -0.085 0.000 0.957 282 Q CA -0.109 55.643 55.803 -0.084 0.000 0.923 282 Q CB 0.632 29.318 28.738 -0.087 0.000 1.212 282 Q HN 0.528 nan 8.270 nan 0.000 0.443 283 I N 2.882 123.406 120.570 -0.075 0.000 2.545 283 I HA 0.616 4.785 4.170 -0.001 0.000 0.292 283 I C 0.292 176.347 176.117 -0.104 0.000 1.040 283 I CA -0.888 60.357 61.300 -0.092 0.000 1.068 283 I CB 2.237 40.194 38.000 -0.073 0.000 1.251 283 I HN 0.732 nan 8.210 nan 0.000 0.424 284 G N 2.530 111.229 108.800 -0.168 0.000 3.217 284 G HA2 0.864 4.823 3.960 -0.001 0.000 0.213 284 G HA3 0.864 4.823 3.960 -0.001 0.000 0.213 284 G C -0.360 174.360 174.900 -0.299 0.000 1.294 284 G CA -0.644 44.293 45.100 -0.272 0.000 0.987 284 G HN 1.099 nan 8.290 nan 0.000 0.584 285 G N -2.478 105.963 108.800 -0.597 0.000 2.555 285 G HA2 0.297 4.257 3.960 -0.001 0.000 0.686 285 G HA3 0.297 4.257 3.960 -0.001 0.000 0.686 285 G C 0.802 175.483 174.900 -0.364 0.000 1.275 285 G CA 0.623 45.409 45.100 -0.522 0.000 0.871 285 G HN 1.752 nan 8.290 nan 0.000 0.603 286 T N -1.877 112.651 114.554 -0.043 0.000 3.051 286 T HA 0.043 4.393 4.350 -0.001 0.000 0.269 286 T C 2.408 177.151 174.700 0.070 0.000 1.127 286 T CA 2.171 64.317 62.100 0.075 0.000 1.107 286 T CB 0.022 69.018 68.868 0.213 0.000 0.898 286 T HN 1.532 nan 8.240 nan 0.000 0.517 287 S N 0.408 116.155 115.700 0.078 0.000 2.442 287 S HA -0.006 4.464 4.470 -0.001 0.000 0.236 287 S C 1.669 176.284 174.600 0.024 0.000 1.007 287 S CA 0.784 59.033 58.200 0.081 0.000 0.965 287 S CB -0.474 62.783 63.200 0.095 0.000 0.773 287 S HN 0.519 nan 8.310 nan 0.000 0.504 288 L N 1.281 122.476 121.223 -0.046 0.000 2.168 288 L HA 0.435 4.774 4.340 -0.001 0.000 0.203 288 L C 2.395 179.199 176.870 -0.111 0.000 1.078 288 L CA 1.729 56.519 54.840 -0.083 0.000 0.780 288 L CB -1.278 40.707 42.059 -0.122 0.000 0.939 288 L HN 0.196 nan 8.230 nan 0.000 0.451 289 A N -0.951 121.822 122.820 -0.077 0.000 1.908 289 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 289 A C 2.516 180.107 177.584 0.011 0.000 1.181 289 A CA 2.127 54.153 52.037 -0.019 0.000 0.627 289 A CB -1.252 17.783 19.000 0.059 0.000 0.818 289 A HN 0.563 nan 8.150 nan 0.000 0.445 290 S N -0.187 115.545 115.700 0.053 0.000 2.348 290 S HA -0.087 4.383 4.470 -0.001 0.000 0.221 290 S C -0.055 174.575 174.600 0.050 0.000 1.033 290 S CA 1.548 59.811 58.200 0.105 0.000 1.010 290 S CB -0.854 62.422 63.200 0.128 0.000 0.891 290 S HN 0.476 nan 8.310 nan 0.000 0.442 291 P HA -0.040 nan 4.420 nan 0.000 0.218 291 P C 1.477 178.686 177.300 -0.151 0.000 1.149 291 P CA 0.985 64.057 63.100 -0.047 0.000 0.817 291 P CB -0.253 31.438 31.700 -0.015 0.000 0.785 292 I N -1.008 119.402 120.570 -0.268 0.000 2.127 292 I HA -0.260 3.909 4.170 -0.001 0.000 0.241 292 I C 2.556 178.342 176.117 -0.551 0.000 1.075 292 I CA 1.616 62.631 61.300 -0.475 0.000 1.334 292 I CB -0.801 36.755 38.000 -0.739 0.000 1.040 292 I HN -0.148 nan 8.210 nan 0.000 0.405 293 F N 1.188 120.696 119.950 -0.738 0.000 2.126 293 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 293 F C 2.418 178.105 175.800 -0.189 0.000 1.096 293 F CA 1.579 59.218 58.000 -0.602 0.000 1.255 293 F CB -0.122 38.715 39.000 -0.272 0.000 0.997 293 F HN -0.232 nan 8.300 nan 0.000 0.479 294 V N 0.572 120.289 119.914 -0.328 0.000 2.332 294 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 294 V C 2.729 178.670 176.094 -0.255 0.000 1.055 294 V CA 2.037 64.153 62.300 -0.307 0.000 1.038 294 V CB -1.561 30.198 31.823 -0.107 0.000 0.651 294 V HN 0.589 nan 8.190 nan 0.000 0.450 295 G N -0.450 108.229 108.800 -0.202 0.000 2.418 295 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 295 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 295 G C 1.567 176.380 174.900 -0.146 0.000 1.158 295 G CA 0.851 45.869 45.100 -0.136 0.000 0.771 295 G HN 0.467 nan 8.290 nan 0.000 0.545 296 L N -1.023 120.084 121.223 -0.194 0.000 2.056 296 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 296 L C 2.652 179.472 176.870 -0.083 0.000 1.078 296 L CA 1.059 55.828 54.840 -0.118 0.000 0.749 296 L CB -0.436 41.547 42.059 -0.127 0.000 0.901 296 L HN 0.449 nan 8.230 nan 0.000 0.433 297 W N 1.082 122.106 121.300 -0.460 0.000 2.388 297 W HA -0.199 4.460 4.660 -0.001 0.000 0.294 297 W C 2.423 178.785 176.519 -0.261 0.000 1.212 297 W CA 1.188 58.281 57.345 -0.421 0.000 1.271 297 W CB 0.111 29.055 29.460 -0.860 0.000 1.126 297 W HN 0.171 nan 8.180 nan 0.000 0.535 298 A N 1.820 124.475 122.820 -0.276 0.000 1.933 298 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 298 A C 2.016 179.436 177.584 -0.273 0.000 1.175 298 A CA 2.119 53.983 52.037 -0.289 0.000 0.628 298 A CB -0.973 17.924 19.000 -0.172 0.000 0.814 298 A HN 0.544 nan 8.150 nan 0.000 0.444 299 R N -0.259 120.119 120.500 -0.203 0.000 2.115 299 R HA 0.067 4.407 4.340 -0.001 0.000 0.226 299 R C 1.751 177.927 176.300 -0.207 0.000 1.100 299 R CA 1.419 57.424 56.100 -0.158 0.000 0.980 299 R CB -0.671 29.576 30.300 -0.088 0.000 0.875 299 R HN 0.434 nan 8.270 nan 0.000 0.445 300 L N 0.925 121.983 121.223 -0.276 0.000 2.083 300 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 300 L C 2.774 179.363 176.870 -0.467 0.000 1.083 300 L CA 1.147 55.782 54.840 -0.341 0.000 0.752 300 L CB -0.449 41.399 42.059 -0.351 0.000 0.899 300 L HN 0.267 nan 8.230 nan 0.000 0.433 301 Q N -0.517 118.908 119.800 -0.625 0.000 2.050 301 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 301 Q C 2.470 178.295 176.000 -0.292 0.000 0.980 301 Q CA 1.619 57.115 55.803 -0.512 0.000 0.840 301 Q CB -0.330 28.091 28.738 -0.528 0.000 0.898 301 Q HN 0.395 nan 8.270 nan 0.000 0.424 302 S N 0.835 116.393 115.700 -0.237 0.000 2.370 302 S HA -0.147 4.323 4.470 -0.001 0.000 0.226 302 S C 1.914 176.435 174.600 -0.133 0.000 1.033 302 S CA 1.100 59.207 58.200 -0.154 0.000 1.011 302 S CB -0.184 62.942 63.200 -0.124 0.000 0.852 302 S HN 0.517 nan 8.310 nan 0.000 0.457 303 A N 1.361 124.093 122.820 -0.147 0.000 2.125 303 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 303 A C 1.373 178.890 177.584 -0.112 0.000 1.156 303 A CA 1.015 52.983 52.037 -0.115 0.000 0.671 303 A CB -0.168 18.765 19.000 -0.112 0.000 0.794 303 A HN 0.495 nan 8.150 nan 0.000 0.459 304 N N -0.378 118.238 118.700 -0.140 0.000 2.351 304 N HA 0.133 4.873 4.740 -0.001 0.000 0.254 304 N C -0.401 175.047 175.510 -0.104 0.000 1.241 304 N CA 0.472 53.450 53.050 -0.119 0.000 0.883 304 N CB 0.720 39.121 38.487 -0.142 0.000 1.202 304 N HN 0.178 nan 8.380 nan 0.000 0.512 305 S N 1.651 117.293 115.700 -0.097 0.000 3.581 305 S HA -0.186 4.284 4.470 -0.001 0.000 0.354 305 S C 0.240 174.792 174.600 -0.080 0.000 1.059 305 S CA 0.378 58.532 58.200 -0.076 0.000 1.060 305 S CB -1.259 61.909 63.200 -0.054 0.000 0.908 305 S HN 0.545 nan 8.310 nan 0.000 0.475 306 N N -1.407 117.224 118.700 -0.115 0.000 2.708 306 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 306 N C 0.804 176.268 175.510 -0.077 0.000 1.097 306 N CA 1.265 54.246 53.050 -0.115 0.000 0.710 306 N CB -1.689 36.747 38.487 -0.084 0.000 1.032 306 N HN 0.995 nan 8.380 nan 0.000 0.551 307 S N -1.558 114.097 115.700 -0.075 0.000 2.540 307 S HA 0.224 4.694 4.470 -0.001 0.000 0.218 307 S C 0.637 175.227 174.600 -0.017 0.000 0.977 307 S CA -0.502 57.677 58.200 -0.036 0.000 0.918 307 S CB 0.355 63.535 63.200 -0.033 0.000 0.806 307 S HN 0.313 nan 8.310 nan 0.000 0.496 308 L N 2.534 123.734 121.223 -0.038 0.000 2.319 308 L HA 0.552 4.891 4.340 -0.001 0.000 0.280 308 L C 1.253 178.209 176.870 0.143 0.000 1.099 308 L CA -0.561 54.308 54.840 0.048 0.000 0.828 308 L CB 0.356 42.416 42.059 0.003 0.000 1.150 308 L HN 0.294 nan 8.230 nan 0.000 0.442 309 G N 1.815 110.700 108.800 0.143 0.000 2.588 309 G HA2 0.153 4.113 3.960 -0.001 0.000 0.278 309 G HA3 0.153 4.113 3.960 -0.001 0.000 0.278 309 G C -0.595 174.473 174.900 0.281 0.000 1.307 309 G CA -0.575 44.639 45.100 0.190 0.000 1.016 309 G HN 0.452 nan 8.290 nan 0.000 0.503 310 F N 1.841 121.872 119.950 0.135 0.000 2.593 310 F HA 0.213 4.739 4.527 -0.001 0.000 0.393 310 F C -0.972 174.815 175.800 -0.022 0.000 1.037 310 F CA -1.807 56.253 58.000 0.100 0.000 1.195 310 F CB 1.126 40.172 39.000 0.078 0.000 1.034 310 F HN 0.126 nan 8.300 nan 0.000 0.552 311 P HA 0.132 nan 4.420 nan 0.000 0.262 311 P C 0.723 177.510 177.300 -0.855 0.000 1.304 311 P CA 0.754 63.414 63.100 -0.734 0.000 0.859 311 P CB 0.263 31.400 31.700 -0.938 0.000 1.310 312 A N 1.595 123.795 122.820 -1.034 0.000 1.865 312 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 312 A C 2.439 179.534 177.584 -0.816 0.000 1.191 312 A CA 2.272 53.897 52.037 -0.687 0.000 0.623 312 A CB -1.513 17.094 19.000 -0.655 0.000 0.826 312 A HN 0.240 nan 8.150 nan 0.000 0.444 313 A N -0.783 121.295 122.820 -1.238 0.000 1.933 313 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 313 A C 2.441 179.841 177.584 -0.306 0.000 1.175 313 A CA 2.100 53.660 52.037 -0.796 0.000 0.628 313 A CB -0.853 17.820 19.000 -0.544 0.000 0.814 313 A HN 0.464 nan 8.150 nan 0.000 0.444 314 S N -0.874 114.545 115.700 -0.469 0.000 2.368 314 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 314 S C 1.620 175.834 174.600 -0.642 0.000 1.030 314 S CA 1.314 59.045 58.200 -0.782 0.000 0.999 314 S CB -0.579 61.558 63.200 -1.771 0.000 0.844 314 S HN 0.600 nan 8.310 nan 0.000 0.459 315 F N 0.079 119.806 119.950 -0.371 0.000 2.095 315 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 315 F C 2.223 177.860 175.800 -0.272 0.000 1.104 315 F CA 1.231 59.128 58.000 -0.171 0.000 1.232 315 F CB -0.384 38.545 39.000 -0.119 0.000 0.987 315 F HN 0.193 nan 8.300 nan 0.000 0.475 316 Y N 0.168 120.506 120.300 0.064 0.000 2.200 316 Y HA -0.242 4.308 4.550 -0.001 0.000 0.290 316 Y C 2.839 178.726 175.900 -0.021 0.000 1.137 316 Y CA 1.408 59.606 58.100 0.164 0.000 1.163 316 Y CB -0.968 37.748 38.460 0.427 0.000 0.988 316 Y HN 0.044 nan 8.280 nan 0.000 0.518 317 S N -0.451 115.305 115.700 0.092 0.000 2.371 317 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 317 S C 2.253 176.812 174.600 -0.068 0.000 1.029 317 S CA 0.776 58.996 58.200 0.034 0.000 0.978 317 S CB -0.877 62.353 63.200 0.050 0.000 0.833 317 S HN 0.321 nan 8.310 nan 0.000 0.466 318 A N 1.958 124.688 122.820 -0.150 0.000 1.873 318 A HA 0.175 4.495 4.320 -0.001 0.000 0.215 318 A C 2.254 179.601 177.584 -0.395 0.000 1.186 318 A CA 1.360 53.226 52.037 -0.286 0.000 0.616 318 A CB -0.797 17.927 19.000 -0.460 0.000 0.823 318 A HN 0.562 nan 8.150 nan 0.000 0.442 319 I N 0.715 120.971 120.570 -0.524 0.000 2.286 319 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 319 I C 2.857 178.524 176.117 -0.750 0.000 1.104 319 I CA 1.401 62.250 61.300 -0.751 0.000 1.397 319 I CB -0.283 36.990 38.000 -1.211 0.000 1.072 319 I HN 0.484 nan 8.210 nan 0.000 0.417 320 S N 0.602 115.856 115.700 -0.743 0.000 2.383 320 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 320 S C 2.017 176.535 174.600 -0.137 0.000 1.030 320 S CA 1.503 59.504 58.200 -0.333 0.000 1.002 320 S CB -0.777 62.422 63.200 -0.001 0.000 0.829 320 S HN 0.551 nan 8.310 nan 0.000 0.467 321 S N 0.079 115.706 115.700 -0.122 0.000 2.528 321 S HA 0.168 4.637 4.470 -0.001 0.000 0.219 321 S C 0.485 175.060 174.600 -0.041 0.000 0.985 321 S CA 0.171 58.349 58.200 -0.037 0.000 0.914 321 S CB -0.178 63.032 63.200 0.017 0.000 0.776 321 S HN 0.459 nan 8.310 nan 0.000 0.526 322 T N 3.366 117.852 114.554 -0.113 0.000 3.418 322 T HA 0.352 4.702 4.350 -0.001 0.000 0.315 322 T C -2.527 172.082 174.700 -0.152 0.000 1.447 322 T CA -1.028 61.015 62.100 -0.096 0.000 1.641 322 T CB 1.567 70.381 68.868 -0.090 0.000 0.904 322 T HN 0.064 nan 8.240 nan 0.000 0.640 323 P HA -0.126 nan 4.420 nan 0.000 0.221 323 P C 1.771 179.006 177.300 -0.109 0.000 1.145 323 P CA 0.873 63.910 63.100 -0.106 0.000 0.795 323 P CB -0.005 31.674 31.700 -0.036 0.000 0.775 324 S N -0.366 115.280 115.700 -0.092 0.000 2.469 324 S HA -0.090 4.379 4.470 -0.001 0.000 0.238 324 S C 1.868 176.377 174.600 -0.150 0.000 0.998 324 S CA 0.719 58.861 58.200 -0.097 0.000 0.957 324 S CB -1.580 61.588 63.200 -0.054 0.000 0.764 324 S HN 0.140 nan 8.310 nan 0.000 0.514 325 L N 1.444 122.563 121.223 -0.173 0.000 2.465 325 L HA 0.160 4.500 4.340 -0.001 0.000 0.224 325 L C 0.777 177.506 176.870 -0.235 0.000 1.145 325 L CA 0.123 54.846 54.840 -0.196 0.000 0.834 325 L CB -0.544 41.374 42.059 -0.236 0.000 0.944 325 L HN 0.418 nan 8.230 nan 0.000 0.451 326 V N -5.303 114.458 119.914 -0.254 0.000 3.001 326 V HA 0.427 4.547 4.120 -0.001 0.000 0.314 326 V C -0.425 175.491 176.094 -0.298 0.000 1.099 326 V CA -0.953 61.189 62.300 -0.262 0.000 0.989 326 V CB 1.845 33.568 31.823 -0.167 0.000 1.040 326 V HN -0.023 nan 8.190 nan 0.000 0.434 327 H N 1.843 120.852 119.070 -0.103 0.000 2.761 327 H HA 0.380 4.935 4.556 -0.001 0.000 0.284 327 H C -0.877 174.444 175.328 -0.011 0.000 1.105 327 H CA -0.140 55.874 56.048 -0.056 0.000 1.352 327 H CB 1.186 30.908 29.762 -0.067 0.000 1.423 327 H HN 0.879 nan 8.280 nan 0.000 0.464 328 D N 3.918 124.383 120.400 0.109 0.000 2.338 328 D HA 0.049 4.688 4.640 -0.001 0.000 0.255 328 D C -0.201 176.141 176.300 0.070 0.000 1.237 328 D CA -0.293 53.749 54.000 0.070 0.000 0.883 328 D CB 0.638 41.479 40.800 0.068 0.000 1.087 328 D HN 0.127 nan 8.370 nan 0.000 0.485 329 V N 5.567 125.499 119.914 0.029 0.000 2.555 329 V HA 0.125 4.245 4.120 -0.001 0.000 0.286 329 V C 1.397 177.492 176.094 0.001 0.000 1.044 329 V CA 0.270 62.585 62.300 0.025 0.000 1.026 329 V CB 1.271 33.092 31.823 -0.003 0.000 0.981 329 V HN 0.581 nan 8.190 nan 0.000 0.480 330 K N 1.844 122.255 120.400 0.019 0.000 2.464 330 K HA 0.192 4.511 4.320 -0.001 0.000 0.206 330 K C 0.510 177.115 176.600 0.009 0.000 1.186 330 K CA 0.109 56.402 56.287 0.010 0.000 0.990 330 K CB 1.100 33.612 32.500 0.021 0.000 1.003 330 K HN 0.566 nan 8.250 nan 0.000 0.562 331 S N 0.398 116.108 115.700 0.017 0.000 2.478 331 S HA 0.695 5.164 4.470 -0.001 0.000 0.312 331 S C -0.316 174.299 174.600 0.026 0.000 1.094 331 S CA -0.010 58.200 58.200 0.017 0.000 1.081 331 S CB 1.329 64.537 63.200 0.015 0.000 1.007 331 S HN 0.478 nan 8.310 nan 0.000 0.475 332 G N 3.389 112.199 108.800 0.018 0.000 2.371 332 G HA2 0.158 4.118 3.960 -0.001 0.000 0.663 332 G HA3 0.158 4.118 3.960 -0.001 0.000 0.663 332 G C -1.434 173.469 174.900 0.006 0.000 1.311 332 G CA -0.379 44.733 45.100 0.020 0.000 0.985 332 G HN 1.377 nan 8.290 nan 0.000 0.566 333 N N -1.434 117.263 118.700 -0.004 0.000 2.416 333 N HA 0.615 5.355 4.740 -0.001 0.000 0.276 333 N C -0.112 175.369 175.510 -0.047 0.000 1.261 333 N CA -0.329 52.709 53.050 -0.020 0.000 0.790 333 N CB 1.544 40.015 38.487 -0.028 0.000 1.554 333 N HN 0.780 nan 8.380 nan 0.000 0.481 334 N N -0.633 118.020 118.700 -0.078 0.000 2.389 334 N HA 0.320 5.059 4.740 -0.001 0.000 0.260 334 N C -0.318 175.070 175.510 -0.203 0.000 1.191 334 N CA -0.419 52.551 53.050 -0.133 0.000 0.885 334 N CB 0.414 38.833 38.487 -0.114 0.000 1.162 334 N HN 0.692 nan 8.380 nan 0.000 0.512 335 G N -0.623 108.097 108.800 -0.134 0.000 3.252 335 G HA2 0.518 4.478 3.960 -0.001 0.000 0.181 335 G HA3 0.518 4.478 3.960 -0.001 0.000 0.181 335 G C -1.962 173.070 174.900 0.220 0.000 1.187 335 G CA -0.517 44.552 45.100 -0.053 0.000 0.886 335 G HN 0.203 nan 8.290 nan 0.000 0.615 336 Y N -1.500 118.932 120.300 0.219 0.000 2.552 336 Y HA 0.456 5.006 4.550 0.001 0.000 0.337 336 Y C 0.503 176.544 175.900 0.234 0.000 1.094 336 Y CA 0.117 58.330 58.100 0.189 0.000 1.028 336 Y CB 1.838 40.413 38.460 0.191 0.000 1.321 336 Y HN 1.607 nan 8.280 nan 0.000 0.456 337 G N 2.248 110.686 108.800 -0.604 0.000 2.225 337 G HA2 0.083 4.043 3.960 -0.001 0.000 0.267 337 G HA3 0.083 4.043 3.960 -0.001 0.000 0.267 337 G C 1.048 175.833 174.900 -0.193 0.000 1.024 337 G CA 1.220 46.102 45.100 -0.363 0.000 0.784 337 G HN 2.214 nan 8.290 nan 0.000 0.507 338 G N -2.746 105.933 108.800 -0.202 0.000 2.195 338 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 338 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 338 G C 0.407 175.132 174.900 -0.292 0.000 0.984 338 G CA 0.787 45.727 45.100 -0.267 0.000 0.633 338 G HN 1.256 nan 8.290 nan 0.000 0.525 339 Y N 0.320 120.646 120.300 0.043 0.000 2.458 339 Y HA 0.563 5.113 4.550 0.000 0.000 0.322 339 Y C 1.192 177.067 175.900 -0.042 0.000 1.259 339 Y CA 0.407 58.570 58.100 0.105 0.000 1.302 339 Y CB 1.419 40.050 38.460 0.286 0.000 1.314 339 Y HN 1.185 nan 8.280 nan 0.000 0.509 340 G N -0.437 108.316 108.800 -0.078 0.000 2.592 340 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.684 340 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.684 340 G C -1.839 172.726 174.900 -0.558 0.000 1.291 340 G CA -1.303 43.415 45.100 -0.636 0.000 0.891 340 G HN 0.514 nan 8.290 nan 0.000 0.544 341 Y N 0.698 120.796 120.300 -0.337 0.000 2.335 341 Y HA 0.535 5.084 4.550 -0.001 0.000 0.323 341 Y C 1.056 176.908 175.900 -0.080 0.000 1.224 341 Y CA -0.633 57.378 58.100 -0.149 0.000 1.241 341 Y CB 1.241 39.647 38.460 -0.089 0.000 1.235 341 Y HN 0.493 nan 8.280 nan 0.000 0.492 342 N N 0.972 119.763 118.700 0.151 0.000 2.405 342 N HA 0.516 5.256 4.740 -0.001 0.000 0.299 342 N C -0.629 174.909 175.510 0.048 0.000 1.075 342 N CA -0.561 52.529 53.050 0.068 0.000 0.884 342 N CB 1.895 40.412 38.487 0.051 0.000 1.194 342 N HN 0.743 nan 8.380 nan 0.000 0.491 343 A N 0.769 123.590 122.820 0.003 0.000 2.386 343 A HA 0.695 5.015 4.320 -0.001 0.000 0.246 343 A C 0.730 178.303 177.584 -0.018 0.000 1.089 343 A CA 0.338 52.352 52.037 -0.038 0.000 0.790 343 A CB 0.123 19.098 19.000 -0.041 0.000 1.042 343 A HN 0.736 nan 8.150 nan 0.000 0.497 344 G N -1.198 107.581 108.800 -0.036 0.000 2.554 344 G HA2 0.496 4.455 3.960 -0.001 0.000 0.306 344 G HA3 0.496 4.455 3.960 -0.001 0.000 0.306 344 G C -0.661 174.234 174.900 -0.008 0.000 1.320 344 G CA -0.144 44.951 45.100 -0.008 0.000 0.800 344 G HN 0.782 nan 8.290 nan 0.000 0.481 345 T N 1.061 115.624 114.554 0.015 0.000 2.902 345 T HA 0.462 4.812 4.350 -0.001 0.000 0.301 345 T C 1.120 175.847 174.700 0.045 0.000 1.012 345 T CA 1.859 63.979 62.100 0.034 0.000 1.151 345 T CB 0.200 69.094 68.868 0.042 0.000 0.946 345 T HN 2.173 nan 8.240 nan 0.000 0.542 346 G N 2.866 111.714 108.800 0.080 0.000 2.562 346 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.250 346 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.250 346 G C -0.302 174.604 174.900 0.011 0.000 1.269 346 G CA -0.199 44.996 45.100 0.157 0.000 0.919 346 G HN 0.920 nan 8.290 nan 0.000 0.574 347 W N 2.727 123.798 121.300 -0.382 0.000 2.223 347 W HA 0.455 5.114 4.660 -0.001 0.000 0.334 347 W C 0.544 176.766 176.519 -0.494 0.000 1.334 347 W CA 1.016 57.896 57.345 -0.775 0.000 1.246 347 W CB 0.324 28.942 29.460 -1.404 0.000 1.184 347 W HN 0.927 nan 8.180 nan 0.000 0.563 348 D N 2.185 121.980 120.400 -1.008 0.000 2.579 348 D HA 0.177 4.816 4.640 -0.001 0.000 0.257 348 D C -0.148 175.322 176.300 -1.384 0.000 1.176 348 D CA -0.677 52.852 54.000 -0.785 0.000 0.914 348 D CB 0.535 41.111 40.800 -0.373 0.000 1.431 348 D HN 0.409 nan 8.370 nan 0.000 0.454 349 Y N -0.750 119.159 120.300 -0.652 0.000 2.314 349 Y HA 0.077 4.627 4.550 -0.000 0.000 0.293 349 Y C -0.926 174.689 175.900 -0.476 0.000 1.129 349 Y CA 0.814 58.533 58.100 -0.635 0.000 1.201 349 Y CB -1.103 36.874 38.460 -0.804 0.000 0.999 349 Y HN 0.369 nan 8.280 nan 0.000 0.541 350 P HA -0.094 nan 4.420 nan 0.000 0.217 350 P C 1.127 178.303 177.300 -0.207 0.000 1.151 350 P CA 2.295 65.311 63.100 -0.139 0.000 0.828 350 P CB 0.079 31.734 31.700 -0.075 0.000 0.788 351 T N -6.833 107.501 114.554 -0.367 0.000 3.087 351 T HA 0.508 4.857 4.350 -0.001 0.000 0.283 351 T C 1.169 175.533 174.700 -0.559 0.000 0.956 351 T CA 0.301 62.190 62.100 -0.351 0.000 0.894 351 T CB -0.219 68.509 68.868 -0.233 0.000 1.160 351 T HN 0.230 nan 8.240 nan 0.000 0.532 352 G N 1.500 109.685 108.800 -1.025 0.000 2.583 352 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.292 352 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.292 352 G C 0.434 174.626 174.900 -1.181 0.000 1.203 352 G CA 0.322 44.494 45.100 -1.546 0.000 0.987 352 G HN 0.482 nan 8.290 nan 0.000 0.554 353 W N 2.295 123.272 121.300 -0.538 0.000 2.937 353 W HA 0.394 5.053 4.660 -0.000 0.000 0.245 353 W C 1.799 178.123 176.519 -0.325 0.000 1.306 353 W CA 1.309 58.450 57.345 -0.341 0.000 1.470 353 W CB -0.102 29.174 29.460 -0.307 0.000 1.132 353 W HN 1.679 nan 8.180 nan 0.000 0.675 354 G N 0.317 109.003 108.800 -0.190 0.000 2.512 354 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.210 354 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.210 354 G C -0.159 174.528 174.900 -0.354 0.000 1.295 354 G CA -0.461 44.523 45.100 -0.195 0.000 0.934 354 G HN 0.313 nan 8.290 nan 0.000 0.554 355 S N -0.692 114.815 115.700 -0.321 0.000 2.654 355 S HA 0.776 5.246 4.470 -0.001 0.000 0.283 355 S C 0.227 174.629 174.600 -0.331 0.000 1.180 355 S CA -0.736 57.082 58.200 -0.636 0.000 1.021 355 S CB 1.614 64.608 63.200 -0.344 0.000 1.018 355 S HN 0.953 nan 8.310 nan 0.000 0.532 356 L N 1.868 122.915 121.223 -0.294 0.000 2.326 356 L HA 0.371 4.710 4.340 -0.001 0.000 0.278 356 L C 0.228 177.146 176.870 0.081 0.000 1.092 356 L CA -0.578 54.244 54.840 -0.030 0.000 0.810 356 L CB 0.619 42.783 42.059 0.174 0.000 1.153 356 L HN 0.730 nan 8.230 nan 0.000 0.439 357 D N 3.470 123.819 120.400 -0.085 0.000 2.411 357 D HA 0.111 4.750 4.640 -0.001 0.000 0.225 357 D C 0.941 177.259 176.300 0.029 0.000 1.156 357 D CA -0.336 53.625 54.000 -0.066 0.000 0.874 357 D CB 1.038 41.680 40.800 -0.264 0.000 1.034 357 D HN 0.296 nan 8.370 nan 0.000 0.502 358 I N 3.170 123.809 120.570 0.116 0.000 2.394 358 I HA -0.176 3.994 4.170 -0.001 0.000 0.251 358 I C 2.273 178.423 176.117 0.054 0.000 1.136 358 I CA 0.621 61.982 61.300 0.103 0.000 1.425 358 I CB -1.243 36.839 38.000 0.137 0.000 1.079 358 I HN 0.430 nan 8.210 nan 0.000 0.425 359 A N 1.105 123.953 122.820 0.047 0.000 1.902 359 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 359 A C 2.371 179.964 177.584 0.016 0.000 1.181 359 A CA 1.541 53.595 52.037 0.028 0.000 0.623 359 A CB -0.437 18.580 19.000 0.028 0.000 0.818 359 A HN 0.345 nan 8.150 nan 0.000 0.443 360 K N -1.034 119.368 120.400 0.003 0.000 2.103 360 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 360 K C 1.896 178.509 176.600 0.022 0.000 1.052 360 K CA 1.119 57.408 56.287 0.003 0.000 0.945 360 K CB -0.297 32.183 32.500 -0.033 0.000 0.722 360 K HN 0.380 nan 8.250 nan 0.000 0.443 361 L N 1.019 122.240 121.223 -0.004 0.000 2.056 361 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 361 L C 2.322 179.186 176.870 -0.010 0.000 1.078 361 L CA 1.669 56.494 54.840 -0.025 0.000 0.749 361 L CB -0.711 41.329 42.059 -0.031 0.000 0.901 361 L HN 0.007 nan 8.230 nan 0.000 0.433 362 S N -0.888 114.808 115.700 -0.006 0.000 2.368 362 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 362 S C 2.143 176.746 174.600 0.005 0.000 1.030 362 S CA 1.215 59.404 58.200 -0.019 0.000 0.999 362 S CB -0.427 62.763 63.200 -0.016 0.000 0.844 362 S HN 0.662 nan 8.310 nan 0.000 0.459 363 A N -0.077 122.760 122.820 0.028 0.000 1.902 363 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 363 A C 1.987 179.602 177.584 0.051 0.000 1.181 363 A CA 1.688 53.742 52.037 0.029 0.000 0.623 363 A CB -1.187 17.831 19.000 0.030 0.000 0.818 363 A HN 0.751 nan 8.150 nan 0.000 0.443 364 Y N 0.475 120.756 120.300 -0.033 0.000 2.128 364 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 364 Y C 2.044 177.944 175.900 0.000 0.000 1.154 364 Y CA 2.053 60.147 58.100 -0.010 0.000 1.149 364 Y CB -0.187 38.273 38.460 0.000 0.000 0.976 364 Y HN 0.281 nan 8.280 nan 0.000 0.505 365 I N -0.156 120.503 120.570 0.149 0.000 2.315 365 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 365 I C 2.650 178.763 176.117 -0.007 0.000 1.117 365 I CA 1.459 62.803 61.300 0.074 0.000 1.404 365 I CB -0.449 37.522 38.000 -0.049 0.000 1.071 365 I HN 0.160 nan 8.210 nan 0.000 0.419 366 R N 0.658 121.142 120.500 -0.026 0.000 2.096 366 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 366 R C 2.284 178.548 176.300 -0.061 0.000 1.127 366 R CA 1.788 57.864 56.100 -0.040 0.000 0.968 366 R CB 0.009 30.288 30.300 -0.035 0.000 0.861 366 R HN 0.240 nan 8.270 nan 0.000 0.440 367 S N -0.128 115.513 115.700 -0.097 0.000 2.425 367 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 367 S C 0.962 175.469 174.600 -0.156 0.000 1.024 367 S CA 1.112 59.234 58.200 -0.130 0.000 0.951 367 S CB 0.066 63.163 63.200 -0.172 0.000 0.796 367 S HN 0.520 nan 8.310 nan 0.000 0.498 368 N N -0.105 118.473 118.700 -0.203 0.000 2.181 368 N HA 0.386 5.125 4.740 -0.001 0.000 0.207 368 N C 0.594 176.073 175.510 -0.051 0.000 1.182 368 N CA 0.253 53.190 53.050 -0.190 0.000 0.893 368 N CB 1.101 39.323 38.487 -0.441 0.000 1.032 368 N HN 0.366 nan 8.380 nan 0.000 0.513 369 G N 0.907 109.710 108.800 0.005 0.000 2.752 369 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.234 369 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.234 369 G C -0.894 174.145 174.900 0.232 0.000 1.367 369 G CA -0.452 44.687 45.100 0.065 0.000 0.879 369 G HN 0.153 nan 8.290 nan 0.000 0.563 370 F N -0.592 119.310 119.950 -0.081 0.000 2.744 370 F HA 0.603 5.129 4.527 -0.001 0.000 0.311 370 F C 0.750 176.433 175.800 -0.196 0.000 1.144 370 F CA 1.221 59.159 58.000 -0.104 0.000 0.938 370 F CB 1.354 40.351 39.000 -0.005 0.000 1.292 370 F HN 2.456 nan 8.300 nan 0.000 0.444 371 G N 2.029 110.594 108.800 -0.392 0.000 2.894 371 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.247 371 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.247 371 G C -1.407 173.138 174.900 -0.591 0.000 1.442 371 G CA 0.053 44.938 45.100 -0.358 0.000 0.897 371 G HN 1.106 nan 8.290 nan 0.000 0.550 372 H N 0.000 119.052 119.070 -0.030 0.000 2.539 372 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 372 H CA 0.000 56.052 56.048 0.006 0.000 1.023 372 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 372 H HN 0.000 nan 8.280 nan 0.000 0.496