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 1yta_1_C DATA FIRST_RESID 1 DATA SEQUENCE SANENNLIWI DLEXTGLDPE RDRIIEIATL VTDANLNILA EGPTIAVHQS DATA SEQUENCE DEQLALXDDW NVRTHTASGL VERVKASTXG DREAELATLE FLKQWVPAGK DATA SEQUENCE SPICGNSIGQ DRRFLFKYXP ELEAYFHYRY LDVSTLKELA RRWKPEILDG DATA SEQUENCE FTKQGTHQAX DDIRESVAEL AYYREHFIKL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.390 174.600 -0.351 0.000 1.055 1 S CA 0.000 57.936 58.200 -0.440 0.000 1.107 1 S CB 0.000 63.054 63.200 -0.243 0.000 0.593 2 A N 2.132 124.810 122.820 -0.236 0.000 2.455 2 A HA 0.651 4.973 4.320 0.003 0.000 0.244 2 A C 0.536 178.103 177.584 -0.028 0.000 1.099 2 A CA -0.030 51.950 52.037 -0.095 0.000 0.786 2 A CB 0.002 18.963 19.000 -0.064 0.000 1.051 2 A HN 1.100 nan 8.150 nan 0.000 0.508 3 N N -0.643 118.072 118.700 0.024 0.000 2.777 3 N HA -0.005 4.737 4.740 0.003 0.000 0.260 3 N C 0.618 176.146 175.510 0.031 0.000 1.113 3 N CA 0.309 53.378 53.050 0.031 0.000 0.996 3 N CB 1.079 39.603 38.487 0.062 0.000 1.584 3 N HN 0.788 nan 8.380 nan 0.000 0.573 4 E N 1.896 122.101 120.200 0.009 0.000 2.253 4 E HA -0.241 4.111 4.350 0.003 0.000 0.202 4 E C -0.060 176.538 176.600 -0.003 0.000 1.014 4 E CA 1.342 57.740 56.400 -0.003 0.000 0.823 4 E CB -0.034 29.660 29.700 -0.009 0.000 0.736 4 E HN 0.414 nan 8.360 nan 0.000 0.478 5 N N 0.800 119.509 118.700 0.014 0.000 2.236 5 N HA 0.067 4.809 4.740 0.003 0.000 0.196 5 N C -0.309 175.227 175.510 0.043 0.000 1.114 5 N CA -0.100 52.959 53.050 0.015 0.000 0.859 5 N CB 0.156 38.654 38.487 0.017 0.000 0.982 5 N HN 0.115 nan 8.380 nan 0.000 0.493 6 N N 1.142 119.882 118.700 0.067 0.000 2.479 6 N HA 0.157 4.898 4.740 0.003 0.000 0.257 6 N C -0.037 175.530 175.510 0.095 0.000 1.232 6 N CA 0.215 53.328 53.050 0.106 0.000 0.920 6 N CB 1.280 39.854 38.487 0.146 0.000 1.105 6 N HN 0.089 nan 8.380 nan 0.000 0.444 7 L N 2.145 123.454 121.223 0.144 0.000 2.317 7 L HA 0.505 4.847 4.340 0.003 0.000 0.281 7 L C 0.246 177.225 176.870 0.180 0.000 1.024 7 L CA -0.654 54.257 54.840 0.117 0.000 0.810 7 L CB 1.244 43.396 42.059 0.154 0.000 1.240 7 L HN 0.293 nan 8.230 nan 0.000 0.427 8 I N 1.652 122.277 120.570 0.092 0.000 2.304 8 I HA 0.198 4.370 4.170 0.003 0.000 0.291 8 I C -0.991 175.213 176.117 0.146 0.000 1.018 8 I CA -0.225 61.189 61.300 0.190 0.000 1.260 8 I CB 0.808 38.901 38.000 0.156 0.000 1.390 8 I HN 0.462 nan 8.210 nan 0.000 0.475 9 W N 7.523 128.922 121.300 0.165 0.000 2.520 9 W HA 0.702 5.362 4.660 -0.000 0.000 0.323 9 W C -0.283 176.320 176.519 0.140 0.000 1.062 9 W CA -0.460 56.964 57.345 0.131 0.000 1.215 9 W CB 1.326 30.834 29.460 0.079 0.000 1.340 9 W HN 0.242 nan 8.180 nan 0.000 0.516 10 I N 2.605 123.346 120.570 0.286 0.000 2.802 10 I HA 0.398 4.570 4.170 0.003 0.000 0.298 10 I C -1.649 174.549 176.117 0.135 0.000 1.176 10 I CA -0.658 60.763 61.300 0.203 0.000 1.025 10 I CB 2.148 40.270 38.000 0.203 0.000 1.243 10 I HN 0.210 nan 8.210 nan 0.000 0.424 11 D N 6.767 127.228 120.400 0.101 0.000 2.936 11 D HA 0.512 5.153 4.640 0.003 0.000 0.238 11 D C -1.505 174.815 176.300 0.032 0.000 1.248 11 D CA -0.141 53.898 54.000 0.066 0.000 0.903 11 D CB 2.058 42.903 40.800 0.075 0.000 1.544 11 D HN 0.412 nan 8.370 nan 0.000 0.543 12 L N 1.667 122.891 121.223 0.003 0.000 2.313 12 L HA 0.613 4.954 4.340 0.003 0.000 0.268 12 L C 0.554 177.385 176.870 -0.064 0.000 1.010 12 L CA -0.878 53.941 54.840 -0.036 0.000 0.814 12 L CB 1.773 43.794 42.059 -0.063 0.000 1.304 12 L HN 0.262 nan 8.230 nan 0.000 0.441 16 G N 0.323 109.201 108.800 0.130 0.000 2.430 16 G HA2 0.504 4.466 3.960 0.003 0.000 0.300 16 G HA3 0.504 4.466 3.960 0.003 0.000 0.300 16 G C -0.646 174.397 174.900 0.238 0.000 1.330 16 G CA -0.579 44.638 45.100 0.195 0.000 0.813 16 G HN 0.209 nan 8.290 nan 0.000 0.487 17 L N -0.058 121.319 121.223 0.256 0.000 2.592 17 L HA 0.267 4.609 4.340 0.003 0.000 0.227 17 L C 0.159 177.261 176.870 0.386 0.000 1.127 17 L CA 0.210 55.232 54.840 0.303 0.000 0.884 17 L CB 0.263 42.438 42.059 0.193 0.000 1.065 17 L HN 0.315 nan 8.230 nan 0.000 0.457 18 D N 0.414 121.019 120.400 0.341 0.000 2.414 18 D HA 0.203 4.844 4.640 0.003 0.000 0.232 18 D C -1.856 174.465 176.300 0.035 0.000 1.070 18 D CA -2.003 52.098 54.000 0.168 0.000 0.839 18 D CB 2.187 43.055 40.800 0.113 0.000 1.079 18 D HN -0.175 nan 8.370 nan 0.000 0.521 19 P HA -0.117 nan 4.420 nan 0.000 0.218 19 P C 0.963 178.149 177.300 -0.189 0.000 1.148 19 P CA 0.806 63.485 63.100 -0.702 0.000 0.822 19 P CB 0.511 31.725 31.700 -0.810 0.000 0.784 20 E N -0.740 119.395 120.200 -0.109 0.000 2.204 20 E HA -0.113 4.239 4.350 0.003 0.000 0.194 20 E C 1.629 178.255 176.600 0.042 0.000 0.989 20 E CA 1.100 57.478 56.400 -0.036 0.000 0.824 20 E CB -0.113 29.567 29.700 -0.033 0.000 0.756 20 E HN 0.250 nan 8.360 nan 0.000 0.477 21 R N -0.241 120.303 120.500 0.073 0.000 2.369 21 R HA 0.166 4.507 4.340 0.003 0.000 0.210 21 R C 0.291 176.672 176.300 0.134 0.000 0.881 21 R CA 0.118 56.275 56.100 0.096 0.000 1.031 21 R CB 0.718 31.065 30.300 0.078 0.000 1.184 21 R HN -0.009 nan 8.270 nan 0.000 0.581 22 D N 0.632 121.155 120.400 0.205 0.000 2.385 22 D HA 0.364 5.006 4.640 0.003 0.000 0.254 22 D C -0.119 176.360 176.300 0.299 0.000 1.053 22 D CA -0.333 53.829 54.000 0.270 0.000 0.992 22 D CB 1.326 42.369 40.800 0.405 0.000 1.145 22 D HN -0.227 nan 8.370 nan 0.000 0.523 23 R N 0.112 120.692 120.500 0.133 0.000 2.888 23 R HA 0.536 4.878 4.340 0.003 0.000 0.266 23 R C -0.319 175.933 176.300 -0.080 0.000 1.020 23 R CA -0.892 55.120 56.100 -0.147 0.000 0.963 23 R CB 0.980 31.106 30.300 -0.290 0.000 1.197 23 R HN 0.388 nan 8.270 nan 0.000 0.481 24 I N 2.826 123.304 120.570 -0.153 0.000 2.441 24 I HA 0.147 4.319 4.170 0.003 0.000 0.287 24 I C 1.589 177.612 176.117 -0.157 0.000 1.049 24 I CA 0.142 61.367 61.300 -0.126 0.000 1.381 24 I CB 0.645 38.632 38.000 -0.020 0.000 1.409 24 I HN 0.599 nan 8.210 nan 0.000 0.523 25 I N 1.758 122.220 120.570 -0.180 0.000 4.288 25 I HA 0.439 4.611 4.170 0.003 0.000 0.331 25 I C 0.373 176.414 176.117 -0.127 0.000 1.322 25 I CA 0.026 61.221 61.300 -0.176 0.000 1.149 25 I CB 0.428 38.272 38.000 -0.260 0.000 1.112 25 I HN 0.546 nan 8.210 nan 0.000 0.403 26 E N 1.652 121.788 120.200 -0.107 0.000 2.354 26 E HA 0.546 4.898 4.350 0.003 0.000 0.283 26 E C -1.914 174.661 176.600 -0.041 0.000 0.938 26 E CA -0.670 55.692 56.400 -0.063 0.000 0.777 26 E CB 3.268 32.935 29.700 -0.055 0.000 1.222 26 E HN 0.292 nan 8.360 nan 0.000 0.423 27 I N 2.702 123.259 120.570 -0.021 0.000 2.619 27 I HA 0.813 4.985 4.170 0.003 0.000 0.292 27 I C -1.808 174.304 176.117 -0.009 0.000 1.100 27 I CA -0.521 60.777 61.300 -0.002 0.000 1.043 27 I CB 1.597 39.607 38.000 0.016 0.000 1.239 27 I HN 0.641 nan 8.210 nan 0.000 0.420 28 A N 4.463 127.286 122.820 0.005 0.000 2.455 28 A HA 0.839 5.160 4.320 0.003 0.000 0.300 28 A C -0.740 176.858 177.584 0.024 0.000 1.040 28 A CA -0.368 51.660 52.037 -0.015 0.000 0.697 28 A CB 1.715 20.708 19.000 -0.011 0.000 1.265 28 A HN 0.697 nan 8.150 nan 0.000 0.407 29 T N -0.209 114.335 114.554 -0.016 0.000 2.903 29 T HA 0.774 5.125 4.350 0.003 0.000 0.299 29 T C -0.712 174.021 174.700 0.055 0.000 1.093 29 T CA -0.648 61.504 62.100 0.087 0.000 1.002 29 T CB 1.407 70.378 68.868 0.173 0.000 1.127 29 T HN 1.599 nan 8.240 nan 0.000 0.488 30 L N 1.062 122.416 121.223 0.218 0.000 2.465 30 L HA 0.891 5.232 4.340 0.003 0.000 0.257 30 L C -1.969 175.067 176.870 0.276 0.000 0.988 30 L CA -1.029 53.928 54.840 0.195 0.000 0.827 30 L CB 2.066 44.158 42.059 0.055 0.000 1.397 30 L HN 0.672 nan 8.230 nan 0.000 0.410 31 V N 1.788 121.774 119.914 0.121 0.000 2.540 31 V HA 0.692 4.814 4.120 0.003 0.000 0.302 31 V C 0.090 176.189 176.094 0.008 0.000 1.035 31 V CA -0.049 62.288 62.300 0.060 0.000 0.873 31 V CB 1.882 33.595 31.823 -0.183 0.000 0.992 31 V HN 0.933 nan 8.190 nan 0.000 0.428 32 T N -0.161 114.491 114.554 0.163 0.000 2.926 32 T HA 0.690 5.042 4.350 0.003 0.000 0.289 32 T C -0.803 173.987 174.700 0.150 0.000 1.054 32 T CA -0.838 61.330 62.100 0.112 0.000 1.015 32 T CB 2.030 70.979 68.868 0.134 0.000 1.167 32 T HN 0.688 nan 8.240 nan 0.000 0.526 33 D N -0.045 120.426 120.400 0.120 0.000 2.388 33 D HA 0.475 5.117 4.640 0.003 0.000 0.254 33 D C 1.583 177.957 176.300 0.124 0.000 1.111 33 D CA -0.458 53.613 54.000 0.119 0.000 0.993 33 D CB 0.573 41.431 40.800 0.097 0.000 1.118 33 D HN 0.709 nan 8.370 nan 0.000 0.502 34 A N 0.839 123.718 122.820 0.098 0.000 2.104 34 A HA -0.253 4.069 4.320 0.003 0.000 0.223 34 A C 1.280 178.919 177.584 0.092 0.000 1.164 34 A CA 1.293 53.381 52.037 0.086 0.000 0.659 34 A CB -0.725 18.307 19.000 0.053 0.000 0.808 34 A HN 0.596 nan 8.150 nan 0.000 0.465 35 N N -0.567 118.184 118.700 0.085 0.000 2.251 35 N HA 0.321 5.062 4.740 0.003 0.000 0.217 35 N C 0.114 175.671 175.510 0.078 0.000 1.124 35 N CA 0.278 53.373 53.050 0.074 0.000 0.843 35 N CB 0.452 38.970 38.487 0.051 0.000 1.024 35 N HN 0.475 nan 8.380 nan 0.000 0.501 36 L N -1.047 120.242 121.223 0.109 0.000 4.759 36 L HA -0.227 4.115 4.340 0.003 0.000 0.419 36 L C -0.597 176.277 176.870 0.007 0.000 1.093 36 L CA 0.373 55.259 54.840 0.076 0.000 1.037 36 L CB -1.792 40.304 42.059 0.060 0.000 2.095 36 L HN 0.206 nan 8.230 nan 0.000 0.739 37 N N 1.866 120.582 118.700 0.026 0.000 2.401 37 N HA 0.371 5.112 4.740 0.003 0.000 0.255 37 N C 0.294 175.795 175.510 -0.014 0.000 1.110 37 N CA -0.048 53.006 53.050 0.006 0.000 0.949 37 N CB 0.918 39.422 38.487 0.027 0.000 1.110 37 N HN 0.265 nan 8.380 nan 0.000 0.490 38 I N 3.958 124.494 120.570 -0.058 0.000 2.680 38 I HA -0.107 4.064 4.170 0.003 0.000 0.286 38 I C 1.708 177.775 176.117 -0.083 0.000 1.144 38 I CA 0.041 61.285 61.300 -0.092 0.000 1.370 38 I CB 0.362 38.291 38.000 -0.118 0.000 1.420 38 I HN 0.379 nan 8.210 nan 0.000 0.540 39 L N 6.473 127.619 121.223 -0.127 0.000 1.995 39 L HA 0.177 4.519 4.340 0.003 0.000 0.206 39 L C 1.027 177.710 176.870 -0.312 0.000 1.098 39 L CA 0.699 55.428 54.840 -0.186 0.000 0.762 39 L CB -0.284 41.607 42.059 -0.280 0.000 0.900 39 L HN 0.677 nan 8.230 nan 0.000 0.441 40 A N 0.109 122.567 122.820 -0.602 0.000 2.374 40 A HA 0.462 4.784 4.320 0.003 0.000 0.305 40 A C -0.907 176.599 177.584 -0.129 0.000 1.053 40 A CA -0.527 51.274 52.037 -0.394 0.000 0.726 40 A CB 0.969 19.615 19.000 -0.589 0.000 1.229 40 A HN 0.378 nan 8.150 nan 0.000 0.431 41 E N 2.364 122.516 120.200 -0.079 0.000 2.200 41 E HA 0.541 4.893 4.350 0.003 0.000 0.283 41 E C 0.516 176.896 176.600 -0.366 0.000 1.015 41 E CA -0.336 55.988 56.400 -0.126 0.000 0.819 41 E CB 1.268 30.898 29.700 -0.118 0.000 1.081 41 E HN 0.649 nan 8.360 nan 0.000 0.397 42 G N 3.335 111.648 108.800 -0.812 0.000 2.570 42 G HA2 0.251 4.213 3.960 0.003 0.000 0.276 42 G HA3 0.251 4.213 3.960 0.003 0.000 0.276 42 G C -2.044 172.428 174.900 -0.713 0.000 1.346 42 G CA -1.225 42.889 45.100 -1.643 0.000 1.034 42 G HN 0.649 nan 8.290 nan 0.000 0.512 43 P HA 0.200 nan 4.420 nan 0.000 0.282 43 P C -0.569 176.625 177.300 -0.177 0.000 1.262 43 P CA 0.009 62.951 63.100 -0.265 0.000 0.773 43 P CB 0.996 32.589 31.700 -0.178 0.000 0.879 44 T N 5.461 119.941 114.554 -0.123 0.000 2.723 44 T HA 0.378 4.730 4.350 0.003 0.000 0.297 44 T C 0.524 175.192 174.700 -0.053 0.000 0.925 44 T CA -0.035 62.019 62.100 -0.077 0.000 1.030 44 T CB -0.295 68.537 68.868 -0.059 0.000 0.905 44 T HN 0.266 nan 8.240 nan 0.000 0.502 45 I N 2.682 123.227 120.570 -0.042 0.000 2.378 45 I HA 0.526 4.698 4.170 0.003 0.000 0.291 45 I C 0.428 176.532 176.117 -0.022 0.000 0.992 45 I CA -1.200 60.083 61.300 -0.027 0.000 1.154 45 I CB 1.547 39.535 38.000 -0.020 0.000 1.315 45 I HN 0.539 nan 8.210 nan 0.000 0.448 46 A N 6.823 129.632 122.820 -0.017 0.000 2.302 46 A HA 0.529 4.850 4.320 0.003 0.000 0.295 46 A C -0.204 177.376 177.584 -0.008 0.000 1.235 46 A CA -0.376 51.649 52.037 -0.020 0.000 0.876 46 A CB 0.231 19.223 19.000 -0.013 0.000 1.133 46 A HN 0.496 nan 8.150 nan 0.000 0.533 47 V N 4.404 124.303 119.914 -0.024 0.000 2.408 47 V HA 0.083 4.205 4.120 0.003 0.000 0.267 47 V C 0.612 176.701 176.094 -0.008 0.000 1.047 47 V CA -0.317 61.977 62.300 -0.011 0.000 0.937 47 V CB 0.219 32.018 31.823 -0.039 0.000 0.999 47 V HN 0.960 nan 8.190 nan 0.000 0.472 48 H N 5.251 124.293 119.070 -0.046 0.000 2.928 48 H HA 0.307 4.865 4.556 0.003 0.000 0.338 48 H C -0.185 175.111 175.328 -0.053 0.000 1.047 48 H CA 0.751 56.773 56.048 -0.044 0.000 1.435 48 H CB 0.496 30.240 29.762 -0.030 0.000 1.428 48 H HN 0.611 nan 8.280 nan 0.000 0.590 49 Q N 2.267 121.586 119.800 -0.801 0.000 2.416 49 Q HA 0.229 4.571 4.340 0.003 0.000 0.281 49 Q C -0.481 175.109 176.000 -0.683 0.000 1.067 49 Q CA -0.820 54.642 55.803 -0.568 0.000 0.809 49 Q CB 2.008 30.566 28.738 -0.299 0.000 1.418 49 Q HN 0.867 nan 8.270 nan 0.000 0.411 50 S N 0.163 115.648 115.700 -0.358 0.000 2.576 50 S HA 0.080 4.552 4.470 0.003 0.000 0.272 50 S C 0.439 174.966 174.600 -0.121 0.000 1.352 50 S CA -0.062 58.033 58.200 -0.175 0.000 1.021 50 S CB 0.552 63.715 63.200 -0.061 0.000 0.887 50 S HN 0.452 nan 8.310 nan 0.000 0.542 51 D N 1.126 121.495 120.400 -0.051 0.000 2.219 51 D HA -0.075 4.567 4.640 0.003 0.000 0.205 51 D C 1.771 178.052 176.300 -0.032 0.000 0.970 51 D CA 1.291 55.270 54.000 -0.034 0.000 0.851 51 D CB -0.172 40.625 40.800 -0.006 0.000 0.943 51 D HN 0.777 nan 8.370 nan 0.000 0.488 52 E N 0.305 120.489 120.200 -0.027 0.000 2.106 52 E HA -0.208 4.144 4.350 0.003 0.000 0.192 52 E C 1.995 178.579 176.600 -0.027 0.000 0.984 52 E CA 0.721 57.109 56.400 -0.020 0.000 0.806 52 E CB 0.042 29.736 29.700 -0.011 0.000 0.750 52 E HN 0.084 nan 8.360 nan 0.000 0.458 53 Q N 1.119 120.894 119.800 -0.043 0.000 2.050 53 Q HA -0.109 4.232 4.340 0.003 0.000 0.202 53 Q C 2.041 178.014 176.000 -0.045 0.000 0.980 53 Q CA 1.306 57.081 55.803 -0.047 0.000 0.840 53 Q CB -0.205 28.485 28.738 -0.079 0.000 0.898 53 Q HN 0.271 nan 8.270 nan 0.000 0.424 54 L N -0.176 121.011 121.223 -0.060 0.000 2.191 54 L HA -0.114 4.228 4.340 0.003 0.000 0.212 54 L C 2.251 179.105 176.870 -0.027 0.000 1.103 54 L CA 0.898 55.709 54.840 -0.049 0.000 0.769 54 L CB -0.718 41.307 42.059 -0.056 0.000 0.908 54 L HN 0.281 nan 8.230 nan 0.000 0.438 55 A N -0.234 122.571 122.820 -0.025 0.000 2.121 55 A HA 0.045 4.367 4.320 0.003 0.000 0.218 55 A C 1.363 178.936 177.584 -0.019 0.000 1.154 55 A CA 0.590 52.615 52.037 -0.020 0.000 0.679 55 A CB -0.305 18.684 19.000 -0.018 0.000 0.795 55 A HN 0.250 nan 8.150 nan 0.000 0.458 59 D N -0.572 119.580 120.400 -0.414 0.000 2.116 59 D HA -0.106 4.536 4.640 0.003 0.000 0.193 59 D C 1.427 177.638 176.300 -0.148 0.000 0.998 59 D CA 1.528 55.351 54.000 -0.294 0.000 0.836 59 D CB -0.137 40.456 40.800 -0.344 0.000 0.951 59 D HN 0.425 nan 8.370 nan 0.000 0.449 60 W N 1.451 122.744 121.300 -0.012 0.000 2.302 60 W HA -0.128 4.534 4.660 0.003 0.000 0.320 60 W C 2.118 178.595 176.519 -0.070 0.000 1.241 60 W CA 0.596 57.921 57.345 -0.033 0.000 1.264 60 W CB -1.422 28.024 29.460 -0.022 0.000 1.154 60 W HN 0.111 nan 8.180 nan 0.000 0.483 61 N N 0.253 119.066 118.700 0.188 0.000 2.171 61 N HA -0.107 4.635 4.740 0.003 0.000 0.184 61 N C 1.784 177.342 175.510 0.081 0.000 1.021 61 N CA 1.717 54.825 53.050 0.098 0.000 0.854 61 N CB -0.482 38.160 38.487 0.257 0.000 0.994 61 N HN -0.048 nan 8.380 nan 0.000 0.426 62 V N 2.010 121.961 119.914 0.062 0.000 2.287 62 V HA -0.240 3.881 4.120 0.003 0.000 0.248 62 V C 2.401 178.504 176.094 0.014 0.000 1.053 62 V CA 1.609 63.933 62.300 0.040 0.000 1.027 62 V CB -0.495 31.323 31.823 -0.008 0.000 0.646 62 V HN 0.255 nan 8.190 nan 0.000 0.447 63 R N -0.148 120.351 120.500 -0.002 0.000 2.070 63 R HA -0.139 4.203 4.340 0.003 0.000 0.232 63 R C 2.499 178.776 176.300 -0.038 0.000 1.138 63 R CA 2.094 58.190 56.100 -0.006 0.000 0.936 63 R CB -0.942 29.372 30.300 0.022 0.000 0.839 63 R HN 0.518 nan 8.270 nan 0.000 0.429 64 T N 0.412 114.911 114.554 -0.091 0.000 2.652 64 T HA -0.156 4.196 4.350 0.003 0.000 0.267 64 T C 1.566 176.130 174.700 -0.227 0.000 1.039 64 T CA 1.431 63.419 62.100 -0.186 0.000 1.153 64 T CB -0.355 68.310 68.868 -0.338 0.000 0.863 64 T HN 0.353 nan 8.240 nan 0.000 0.428 65 H N 0.546 119.608 119.070 -0.014 0.000 2.524 65 H HA 0.111 4.669 4.556 0.003 0.000 0.282 65 H C 2.357 177.643 175.328 -0.070 0.000 1.016 65 H CA 1.050 57.070 56.048 -0.046 0.000 1.270 65 H CB -0.424 29.319 29.762 -0.031 0.000 1.394 65 H HN 0.336 nan 8.280 nan 0.000 0.568 66 T N 0.582 115.148 114.554 0.021 0.000 2.852 66 T HA 0.043 4.395 4.350 0.003 0.000 0.256 66 T C 2.413 177.071 174.700 -0.070 0.000 1.038 66 T CA 0.947 63.039 62.100 -0.013 0.000 1.141 66 T CB -0.236 68.627 68.868 -0.009 0.000 0.869 66 T HN 0.399 nan 8.240 nan 0.000 0.439 67 A N 2.270 125.034 122.820 -0.093 0.000 1.892 67 A HA -0.158 4.164 4.320 0.003 0.000 0.218 67 A C 2.501 179.846 177.584 -0.398 0.000 1.188 67 A CA 2.404 54.354 52.037 -0.145 0.000 0.631 67 A CB -1.037 17.924 19.000 -0.065 0.000 0.822 67 A HN 0.606 nan 8.150 nan 0.000 0.447 68 S N -1.693 113.673 115.700 -0.558 0.000 2.555 68 S HA 0.302 4.773 4.470 0.003 0.000 0.230 68 S C 1.500 175.895 174.600 -0.342 0.000 0.978 68 S CA 1.194 58.877 58.200 -0.862 0.000 0.934 68 S CB -0.597 62.351 63.200 -0.419 0.000 0.766 68 S HN 2.069 nan 8.310 nan 0.000 0.533 69 G N 0.558 109.243 108.800 -0.191 0.000 2.148 69 G HA2 -0.260 3.702 3.960 0.003 0.000 0.254 69 G HA3 -0.260 3.702 3.960 0.003 0.000 0.254 69 G C 0.403 175.273 174.900 -0.050 0.000 0.981 69 G CA 0.395 45.441 45.100 -0.091 0.000 0.670 69 G HN 0.586 nan 8.290 nan 0.000 0.528 70 L N 0.515 121.717 121.223 -0.035 0.000 2.044 70 L HA 0.203 4.545 4.340 0.003 0.000 0.205 70 L C 2.841 179.700 176.870 -0.020 0.000 1.075 70 L CA 2.490 57.322 54.840 -0.013 0.000 0.747 70 L CB -0.720 41.352 42.059 0.022 0.000 0.903 70 L HN 0.223 nan 8.230 nan 0.000 0.435 71 V N 0.220 120.132 119.914 -0.004 0.000 2.278 71 V HA -0.327 3.795 4.120 0.003 0.000 0.251 71 V C 2.707 178.794 176.094 -0.012 0.000 1.062 71 V CA 2.086 64.378 62.300 -0.013 0.000 1.038 71 V CB -0.715 31.111 31.823 0.005 0.000 0.646 71 V HN 0.490 nan 8.190 nan 0.000 0.447 72 E N -0.169 120.026 120.200 -0.009 0.000 2.153 72 E HA -0.185 4.167 4.350 0.003 0.000 0.194 72 E C 2.384 178.985 176.600 0.001 0.000 0.988 72 E CA 1.084 57.481 56.400 -0.004 0.000 0.811 72 E CB -0.282 29.413 29.700 -0.008 0.000 0.746 72 E HN 0.588 nan 8.360 nan 0.000 0.466 73 R N 0.129 120.626 120.500 -0.005 0.000 2.090 73 R HA -0.032 4.309 4.340 0.003 0.000 0.228 73 R C 2.479 178.786 176.300 0.012 0.000 1.110 73 R CA 0.741 56.840 56.100 -0.001 0.000 0.973 73 R CB -0.199 30.096 30.300 -0.009 0.000 0.869 73 R HN -0.008 nan 8.270 nan 0.000 0.440 74 V N 1.526 121.442 119.914 0.003 0.000 2.307 74 V HA -0.258 3.864 4.120 0.003 0.000 0.245 74 V C 2.005 178.160 176.094 0.100 0.000 1.045 74 V CA 1.756 64.065 62.300 0.014 0.000 1.024 74 V CB -0.347 31.444 31.823 -0.054 0.000 0.651 74 V HN 0.294 nan 8.190 nan 0.000 0.449 75 K N 0.323 120.766 120.400 0.071 0.000 2.147 75 K HA -0.101 4.221 4.320 0.003 0.000 0.205 75 K C 2.107 178.781 176.600 0.123 0.000 1.049 75 K CA 1.470 57.830 56.287 0.123 0.000 0.936 75 K CB -0.313 32.220 32.500 0.055 0.000 0.722 75 K HN 0.491 nan 8.250 nan 0.000 0.446 76 A N 1.008 123.865 122.820 0.063 0.000 2.072 76 A HA 0.007 4.329 4.320 0.003 0.000 0.216 76 A C 1.184 178.768 177.584 0.000 0.000 1.156 76 A CA 0.067 52.116 52.037 0.019 0.000 0.701 76 A CB 0.038 19.041 19.000 0.006 0.000 0.816 76 A HN 0.186 nan 8.150 nan 0.000 0.458 77 S N 0.742 116.466 115.700 0.040 0.000 2.560 77 S HA 0.336 4.808 4.470 0.003 0.000 0.284 77 S C 0.707 175.268 174.600 -0.065 0.000 1.327 77 S CA 0.378 58.589 58.200 0.020 0.000 1.055 77 S CB 0.146 63.387 63.200 0.068 0.000 0.868 77 S HN 0.707 nan 8.310 nan 0.000 0.506 81 D N -0.367 120.057 120.400 0.040 0.000 2.126 81 D HA -0.149 4.492 4.640 0.003 0.000 0.190 81 D C 2.375 178.714 176.300 0.066 0.000 1.001 81 D CA 1.392 55.423 54.000 0.052 0.000 0.841 81 D CB 0.066 40.914 40.800 0.079 0.000 0.949 81 D HN 0.297 nan 8.370 nan 0.000 0.446 82 R N 1.169 121.709 120.500 0.067 0.000 2.083 82 R HA -0.142 4.200 4.340 0.003 0.000 0.237 82 R C 1.963 178.290 176.300 0.045 0.000 1.137 82 R CA 1.463 57.599 56.100 0.060 0.000 0.951 82 R CB -0.500 29.834 30.300 0.057 0.000 0.851 82 R HN 0.056 nan 8.270 nan 0.000 0.434 83 E N -0.161 120.062 120.200 0.039 0.000 2.051 83 E HA -0.073 4.279 4.350 0.003 0.000 0.192 83 E C 1.867 178.483 176.600 0.027 0.000 0.991 83 E CA 1.735 58.152 56.400 0.029 0.000 0.799 83 E CB -0.449 29.265 29.700 0.023 0.000 0.748 83 E HN 0.454 nan 8.360 nan 0.000 0.449 84 A N 0.710 123.548 122.820 0.030 0.000 1.969 84 A HA -0.227 4.095 4.320 0.003 0.000 0.218 84 A C 2.144 179.747 177.584 0.032 0.000 1.169 84 A CA 1.674 53.727 52.037 0.025 0.000 0.635 84 A CB -0.452 18.562 19.000 0.023 0.000 0.810 84 A HN 0.322 nan 8.150 nan 0.000 0.445 85 E N 0.085 120.310 120.200 0.042 0.000 2.028 85 E HA -0.146 4.206 4.350 0.003 0.000 0.191 85 E C 1.884 178.498 176.600 0.023 0.000 0.988 85 E CA 1.102 57.528 56.400 0.044 0.000 0.799 85 E CB -0.267 29.468 29.700 0.059 0.000 0.755 85 E HN 0.576 nan 8.360 nan 0.000 0.447 86 L N 0.549 121.785 121.223 0.022 0.000 2.079 86 L HA -0.172 4.170 4.340 0.003 0.000 0.210 86 L C 2.651 179.528 176.870 0.012 0.000 1.081 86 L CA 1.112 55.959 54.840 0.012 0.000 0.752 86 L CB -0.420 41.650 42.059 0.018 0.000 0.896 86 L HN 0.269 nan 8.230 nan 0.000 0.433 87 A N -0.832 122.000 122.820 0.021 0.000 1.929 87 A HA -0.133 4.188 4.320 0.003 0.000 0.216 87 A C 2.343 179.957 177.584 0.049 0.000 1.176 87 A CA 1.897 53.952 52.037 0.031 0.000 0.628 87 A CB -0.663 18.350 19.000 0.021 0.000 0.816 87 A HN 0.340 nan 8.150 nan 0.000 0.444 88 T N 0.444 115.021 114.554 0.038 0.000 2.821 88 T HA -0.027 4.325 4.350 0.003 0.000 0.267 88 T C 1.765 176.502 174.700 0.062 0.000 1.046 88 T CA 1.263 63.401 62.100 0.065 0.000 1.139 88 T CB -0.304 68.594 68.868 0.050 0.000 0.871 88 T HN 0.356 nan 8.240 nan 0.000 0.454 89 L N 0.734 121.932 121.223 -0.041 0.000 2.093 89 L HA -0.041 4.301 4.340 0.003 0.000 0.208 89 L C 2.829 179.622 176.870 -0.128 0.000 1.085 89 L CA 0.986 55.711 54.840 -0.191 0.000 0.755 89 L CB -0.428 41.509 42.059 -0.203 0.000 0.904 89 L HN 0.154 nan 8.230 nan 0.000 0.435 90 E N -0.174 120.018 120.200 -0.013 0.000 2.153 90 E HA -0.245 4.107 4.350 0.003 0.000 0.194 90 E C 1.969 178.623 176.600 0.089 0.000 0.988 90 E CA 1.264 57.679 56.400 0.025 0.000 0.811 90 E CB -0.263 29.468 29.700 0.052 0.000 0.746 90 E HN 0.415 nan 8.360 nan 0.000 0.466 91 F N 1.365 121.318 119.950 0.005 0.000 2.113 91 F HA -0.106 4.423 4.527 0.004 0.000 0.297 91 F C 2.089 177.980 175.800 0.152 0.000 1.103 91 F CA 1.094 59.146 58.000 0.086 0.000 1.248 91 F CB -0.328 38.698 39.000 0.044 0.000 0.999 91 F HN -0.107 nan 8.300 nan 0.000 0.475 92 L N 0.236 121.375 121.223 -0.139 0.000 2.093 92 L HA -0.178 4.164 4.340 0.003 0.000 0.208 92 L C 2.348 179.136 176.870 -0.137 0.000 1.085 92 L CA 1.321 56.013 54.840 -0.247 0.000 0.755 92 L CB -0.758 41.114 42.059 -0.312 0.000 0.904 92 L HN 0.055 nan 8.230 nan 0.000 0.435 93 K N 0.422 120.731 120.400 -0.152 0.000 2.286 93 K HA -0.225 4.096 4.320 0.003 0.000 0.203 93 K C 1.712 178.285 176.600 -0.044 0.000 1.045 93 K CA 1.422 57.687 56.287 -0.037 0.000 0.935 93 K CB -0.099 32.374 32.500 -0.045 0.000 0.737 93 K HN 0.544 nan 8.250 nan 0.000 0.460 94 Q N -1.880 117.857 119.800 -0.106 0.000 2.246 94 Q HA 0.003 4.344 4.340 0.003 0.000 0.202 94 Q C 0.492 176.167 176.000 -0.543 0.000 0.883 94 Q CA 0.015 55.653 55.803 -0.276 0.000 0.952 94 Q CB 0.252 28.816 28.738 -0.290 0.000 1.078 94 Q HN 0.338 nan 8.270 nan 0.000 0.493 95 W N -0.235 120.951 121.300 -0.191 0.000 2.576 95 W HA 0.361 5.021 4.660 -0.000 0.000 0.236 95 W C -0.440 176.026 176.519 -0.089 0.000 0.989 95 W CA -0.132 57.111 57.345 -0.169 0.000 1.254 95 W CB 1.561 30.844 29.460 -0.295 0.000 0.857 95 W HN -0.167 nan 8.180 nan 0.000 0.662 96 V N 1.993 121.994 119.914 0.145 0.000 2.969 96 V HA 0.389 4.511 4.120 0.003 0.000 0.304 96 V C -2.307 173.856 176.094 0.114 0.000 1.192 96 V CA -1.953 60.417 62.300 0.116 0.000 0.962 96 V CB 2.537 34.432 31.823 0.119 0.000 1.045 96 V HN -0.342 nan 8.190 nan 0.000 0.428 97 P HA 0.405 nan 4.420 nan 0.000 0.279 97 P C -0.537 176.579 177.300 -0.306 0.000 1.252 97 P CA -0.229 62.834 63.100 -0.063 0.000 0.811 97 P CB 1.223 32.888 31.700 -0.057 0.000 1.035 98 A N 1.224 123.711 122.820 -0.556 0.000 2.511 98 A HA 0.426 4.747 4.320 0.003 0.000 0.242 98 A C 1.451 178.755 177.584 -0.467 0.000 1.069 98 A CA 0.687 52.126 52.037 -0.996 0.000 0.763 98 A CB -1.465 17.075 19.000 -0.766 0.000 1.001 98 A HN 0.892 nan 8.150 nan 0.000 0.498 99 G N 1.607 110.160 108.800 -0.410 0.000 2.168 99 G HA2 -0.248 3.714 3.960 0.003 0.000 0.263 99 G HA3 -0.248 3.714 3.960 0.003 0.000 0.263 99 G C 0.926 175.843 174.900 0.027 0.000 0.977 99 G CA 0.773 45.800 45.100 -0.121 0.000 0.659 99 G HN 0.683 nan 8.290 nan 0.000 0.533 100 K N -0.158 120.209 120.400 -0.056 0.000 2.244 100 K HA 0.209 4.530 4.320 0.003 0.000 0.200 100 K C 1.294 177.868 176.600 -0.043 0.000 1.052 100 K CA 0.791 57.062 56.287 -0.026 0.000 0.980 100 K CB 0.234 32.697 32.500 -0.061 0.000 0.838 100 K HN 0.371 nan 8.250 nan 0.000 0.481 101 S N 2.541 118.236 115.700 -0.008 0.000 2.489 101 S HA 0.344 4.816 4.470 0.003 0.000 0.291 101 S C -2.584 172.094 174.600 0.130 0.000 1.151 101 S CA -1.823 56.387 58.200 0.016 0.000 1.082 101 S CB 1.210 64.427 63.200 0.028 0.000 1.019 101 S HN -0.094 nan 8.310 nan 0.000 0.492 102 P HA 0.225 nan 4.420 nan 0.000 0.274 102 P C -0.344 176.981 177.300 0.041 0.000 1.246 102 P CA -0.594 62.521 63.100 0.025 0.000 0.795 102 P CB 0.551 32.199 31.700 -0.086 0.000 1.006 103 I N 1.158 121.611 120.570 -0.195 0.000 2.471 103 I HA 0.107 4.279 4.170 0.003 0.000 0.286 103 I C -0.614 175.296 176.117 -0.345 0.000 1.079 103 I CA -0.120 60.903 61.300 -0.462 0.000 1.398 103 I CB -0.066 37.349 38.000 -0.976 0.000 1.403 103 I HN 0.271 nan 8.210 nan 0.000 0.530 104 C N 6.389 125.460 119.300 -0.381 0.000 2.382 104 C HA 0.992 5.454 4.460 0.003 0.000 0.327 104 C C 0.560 175.296 174.990 -0.424 0.000 1.250 104 C CA -0.050 58.559 59.018 -0.682 0.000 1.707 104 C CB 0.049 26.837 27.740 -1.586 0.000 2.272 104 C HN 1.072 nan 8.230 nan 0.000 0.506 105 G N 3.013 111.669 108.800 -0.241 0.000 2.368 105 G HA2 0.221 4.183 3.960 0.003 0.000 0.269 105 G HA3 0.221 4.183 3.960 0.003 0.000 0.269 105 G C -2.014 172.965 174.900 0.131 0.000 1.291 105 G CA -0.829 44.365 45.100 0.155 0.000 0.903 105 G HN 0.611 nan 8.290 nan 0.000 0.483 106 N N 0.563 119.345 118.700 0.138 0.000 2.424 106 N HA 0.539 5.281 4.740 0.003 0.000 0.271 106 N C 0.206 175.755 175.510 0.064 0.000 0.985 106 N CA 0.380 53.488 53.050 0.096 0.000 0.921 106 N CB 1.593 40.142 38.487 0.103 0.000 1.149 106 N HN 0.742 nan 8.380 nan 0.000 0.492 107 S N 0.963 116.692 115.700 0.049 0.000 3.614 107 S HA -0.162 4.310 4.470 0.003 0.000 0.360 107 S C 1.055 175.697 174.600 0.070 0.000 1.023 107 S CA 0.311 58.542 58.200 0.051 0.000 1.114 107 S CB -1.370 61.853 63.200 0.039 0.000 0.907 107 S HN 0.618 nan 8.310 nan 0.000 0.470 108 I N -0.724 119.887 120.570 0.069 0.000 3.083 108 I HA 0.175 4.347 4.170 0.003 0.000 0.273 108 I C 2.104 178.282 176.117 0.103 0.000 1.297 108 I CA 1.027 62.352 61.300 0.041 0.000 1.452 108 I CB -1.262 36.704 38.000 -0.057 0.000 1.078 108 I HN 0.312 nan 8.210 nan 0.000 0.484 109 G N 0.711 109.645 108.800 0.224 0.000 2.440 109 G HA2 -0.327 3.635 3.960 0.003 0.000 0.218 109 G HA3 -0.327 3.635 3.960 0.003 0.000 0.218 109 G C 1.598 176.649 174.900 0.251 0.000 1.154 109 G CA 1.019 46.334 45.100 0.358 0.000 0.767 109 G HN 0.493 nan 8.290 nan 0.000 0.552 110 Q N 0.642 120.552 119.800 0.184 0.000 2.119 110 Q HA -0.030 4.312 4.340 0.003 0.000 0.201 110 Q C 1.925 178.080 176.000 0.258 0.000 0.972 110 Q CA 1.992 57.924 55.803 0.215 0.000 0.847 110 Q CB -0.343 28.490 28.738 0.157 0.000 0.903 110 Q HN 0.537 nan 8.270 nan 0.000 0.433 111 D N -0.768 119.717 120.400 0.143 0.000 2.117 111 D HA -0.109 4.533 4.640 0.003 0.000 0.198 111 D C 1.743 178.119 176.300 0.127 0.000 0.982 111 D CA 1.075 55.135 54.000 0.100 0.000 0.828 111 D CB -0.086 40.718 40.800 0.007 0.000 0.967 111 D HN 0.163 nan 8.370 nan 0.000 0.464 112 R N 0.636 121.168 120.500 0.053 0.000 2.096 112 R HA -0.065 4.276 4.340 0.003 0.000 0.235 112 R C 2.062 178.476 176.300 0.189 0.000 1.127 112 R CA 1.044 57.121 56.100 -0.038 0.000 0.968 112 R CB 0.113 30.335 30.300 -0.131 0.000 0.861 112 R HN 0.123 nan 8.270 nan 0.000 0.440 113 R N -0.887 119.822 120.500 0.347 0.000 2.091 113 R HA -0.146 4.196 4.340 0.003 0.000 0.238 113 R C 2.062 178.505 176.300 0.238 0.000 1.136 113 R CA 1.664 57.978 56.100 0.357 0.000 0.959 113 R CB -0.347 30.082 30.300 0.215 0.000 0.856 113 R HN 0.206 nan 8.270 nan 0.000 0.437 114 F N 0.780 120.831 119.950 0.167 0.000 2.259 114 F HA -0.061 4.468 4.527 0.003 0.000 0.298 114 F C 2.118 178.025 175.800 0.178 0.000 1.088 114 F CA 0.937 59.062 58.000 0.208 0.000 1.358 114 F CB -0.254 38.877 39.000 0.218 0.000 1.040 114 F HN -0.066 nan 8.300 nan 0.000 0.505 115 L N -1.646 119.721 121.223 0.240 0.000 2.027 115 L HA -0.221 4.120 4.340 0.003 0.000 0.206 115 L C 2.358 179.244 176.870 0.026 0.000 1.074 115 L CA 1.344 56.238 54.840 0.089 0.000 0.745 115 L CB -0.852 41.168 42.059 -0.064 0.000 0.898 115 L HN 0.058 nan 8.230 nan 0.000 0.433 116 F N 0.561 120.534 119.950 0.038 0.000 2.120 116 F HA -0.313 4.215 4.527 0.003 0.000 0.300 116 F C 2.696 178.447 175.800 -0.081 0.000 1.095 116 F CA 1.771 59.763 58.000 -0.012 0.000 1.249 116 F CB -0.185 38.796 39.000 -0.033 0.000 0.995 116 F HN 0.004 nan 8.300 nan 0.000 0.480 117 K N -0.568 119.843 120.400 0.018 0.000 2.021 117 K HA -0.035 4.287 4.320 0.003 0.000 0.205 117 K C 0.034 176.389 176.600 -0.410 0.000 1.047 117 K CA 1.119 57.212 56.287 -0.323 0.000 0.943 117 K CB -0.399 31.698 32.500 -0.671 0.000 0.725 117 K HN 0.179 nan 8.250 nan 0.000 0.439 121 E N 0.335 120.580 120.200 0.075 0.000 2.072 121 E HA -0.080 4.272 4.350 0.003 0.000 0.190 121 E C 1.906 178.567 176.600 0.102 0.000 0.982 121 E CA 1.033 57.483 56.400 0.083 0.000 0.803 121 E CB 0.064 29.805 29.700 0.069 0.000 0.755 121 E HN 0.161 nan 8.360 nan 0.000 0.453 122 L N 1.632 122.909 121.223 0.089 0.000 2.093 122 L HA -0.155 4.187 4.340 0.003 0.000 0.208 122 L C 2.220 179.222 176.870 0.220 0.000 1.085 122 L CA 1.853 56.757 54.840 0.106 0.000 0.755 122 L CB -0.536 41.586 42.059 0.106 0.000 0.904 122 L HN 0.130 nan 8.230 nan 0.000 0.435 123 E N 0.434 120.715 120.200 0.135 0.000 2.058 123 E HA -0.230 4.122 4.350 0.003 0.000 0.194 123 E C 2.025 178.696 176.600 0.118 0.000 0.997 123 E CA 1.511 57.934 56.400 0.037 0.000 0.801 123 E CB -0.263 29.221 29.700 -0.362 0.000 0.746 123 E HN 0.577 nan 8.360 nan 0.000 0.450 124 A N -0.166 122.706 122.820 0.086 0.000 2.131 124 A HA -0.190 4.132 4.320 0.003 0.000 0.220 124 A C 2.026 179.680 177.584 0.116 0.000 1.158 124 A CA 1.216 53.312 52.037 0.098 0.000 0.665 124 A CB -0.854 18.200 19.000 0.090 0.000 0.795 124 A HN 0.464 nan 8.150 nan 0.000 0.460 125 Y N -1.174 119.130 120.300 0.006 0.000 2.439 125 Y HA 0.132 4.684 4.550 0.003 0.000 0.292 125 Y C 0.191 176.003 175.900 -0.147 0.000 1.130 125 Y CA 0.093 58.133 58.100 -0.100 0.000 1.254 125 Y CB -0.116 38.218 38.460 -0.210 0.000 1.000 125 Y HN 0.242 nan 8.280 nan 0.000 0.554 126 F N -0.205 119.774 119.950 0.049 0.000 2.370 126 F HA 0.168 4.696 4.527 0.002 0.000 0.324 126 F C 0.970 176.753 175.800 -0.029 0.000 1.116 126 F CA -0.597 57.400 58.000 -0.005 0.000 1.123 126 F CB 0.130 39.093 39.000 -0.062 0.000 1.238 126 F HN -0.075 nan 8.300 nan 0.000 0.536 127 H N 1.657 120.781 119.070 0.089 0.000 2.679 127 H HA -0.051 4.508 4.556 0.005 0.000 0.369 127 H C 0.677 176.011 175.328 0.009 0.000 1.178 127 H CA -0.146 55.898 56.048 -0.006 0.000 1.419 127 H CB 0.753 30.451 29.762 -0.107 0.000 1.458 127 H HN 0.800 nan 8.280 nan 0.000 0.605 128 Y N 2.009 122.110 120.300 -0.332 0.000 2.497 128 Y HA 0.083 4.635 4.550 0.004 0.000 0.292 128 Y C 0.843 176.801 175.900 0.097 0.000 1.137 128 Y CA 0.077 58.121 58.100 -0.093 0.000 1.285 128 Y CB -0.242 38.146 38.460 -0.120 0.000 0.991 128 Y HN 0.275 nan 8.280 nan 0.000 0.556 129 R N 0.255 120.646 120.500 -0.182 0.000 2.637 129 R HA 0.216 4.558 4.340 0.003 0.000 0.269 129 R C -1.397 174.958 176.300 0.093 0.000 1.089 129 R CA -0.508 55.614 56.100 0.037 0.000 1.177 129 R CB 0.328 30.572 30.300 -0.093 0.000 1.091 129 R HN 0.127 nan 8.270 nan 0.000 0.540 130 Y N 0.889 121.171 120.300 -0.030 0.000 2.364 130 Y HA 0.319 4.870 4.550 0.002 0.000 0.340 130 Y C -0.021 175.823 175.900 -0.093 0.000 0.975 130 Y CA -0.752 57.308 58.100 -0.065 0.000 1.089 130 Y CB 1.292 39.731 38.460 -0.034 0.000 1.192 130 Y HN 0.311 nan 8.280 nan 0.000 0.454 131 L N 4.434 125.647 121.223 -0.016 0.000 2.435 131 L HA 0.383 4.725 4.340 0.003 0.000 0.253 131 L C -0.865 175.951 176.870 -0.091 0.000 1.087 131 L CA -0.323 54.464 54.840 -0.089 0.000 0.950 131 L CB 0.150 42.078 42.059 -0.218 0.000 1.304 131 L HN 0.596 nan 8.230 nan 0.000 0.453 132 D N 2.601 122.995 120.400 -0.010 0.000 2.380 132 D HA 0.085 4.727 4.640 0.003 0.000 0.230 132 D C 1.139 177.435 176.300 -0.008 0.000 1.154 132 D CA -0.186 53.815 54.000 0.001 0.000 0.859 132 D CB 1.940 42.752 40.800 0.020 0.000 1.045 132 D HN 0.277 nan 8.370 nan 0.000 0.495 133 V N 3.177 123.106 119.914 0.025 0.000 2.594 133 V HA -0.203 3.919 4.120 0.003 0.000 0.253 133 V C 2.300 178.367 176.094 -0.045 0.000 1.069 133 V CA 1.428 63.755 62.300 0.045 0.000 1.082 133 V CB -0.316 31.608 31.823 0.170 0.000 0.680 133 V HN 0.488 nan 8.190 nan 0.000 0.469 134 S N -0.565 115.118 115.700 -0.028 0.000 2.447 134 S HA -0.162 4.310 4.470 0.003 0.000 0.233 134 S C 2.050 176.577 174.600 -0.121 0.000 1.006 134 S CA 1.548 59.707 58.200 -0.068 0.000 0.957 134 S CB -0.290 62.893 63.200 -0.027 0.000 0.773 134 S HN 0.678 nan 8.310 nan 0.000 0.507 135 T N 2.669 117.161 114.554 -0.104 0.000 2.821 135 T HA 0.078 4.430 4.350 0.003 0.000 0.267 135 T C 1.640 176.235 174.700 -0.175 0.000 1.046 135 T CA 0.785 62.814 62.100 -0.119 0.000 1.139 135 T CB -0.251 68.570 68.868 -0.079 0.000 0.871 135 T HN 0.302 nan 8.240 nan 0.000 0.454 136 L N 0.388 121.484 121.223 -0.212 0.000 2.093 136 L HA -0.046 4.296 4.340 0.003 0.000 0.208 136 L C 2.733 179.228 176.870 -0.625 0.000 1.085 136 L CA 1.217 55.868 54.840 -0.314 0.000 0.755 136 L CB -0.444 41.396 42.059 -0.365 0.000 0.904 136 L HN 0.197 nan 8.230 nan 0.000 0.435 137 K N 0.047 120.074 120.400 -0.621 0.000 2.026 137 K HA -0.230 4.092 4.320 0.003 0.000 0.208 137 K C 2.015 178.420 176.600 -0.325 0.000 1.048 137 K CA 1.382 57.371 56.287 -0.497 0.000 0.929 137 K CB -0.074 32.297 32.500 -0.216 0.000 0.713 137 K HN 0.090 nan 8.250 nan 0.000 0.439 138 E N 1.403 121.447 120.200 -0.260 0.000 2.153 138 E HA -0.117 4.234 4.350 0.003 0.000 0.194 138 E C 1.860 178.272 176.600 -0.313 0.000 0.988 138 E CA 0.998 57.264 56.400 -0.225 0.000 0.811 138 E CB -0.152 29.439 29.700 -0.182 0.000 0.746 138 E HN 0.209 nan 8.360 nan 0.000 0.466 139 L N -0.609 120.388 121.223 -0.377 0.000 2.109 139 L HA -0.014 4.327 4.340 0.003 0.000 0.207 139 L C 2.404 179.041 176.870 -0.389 0.000 1.086 139 L CA 0.920 55.442 54.840 -0.530 0.000 0.760 139 L CB -0.460 41.379 42.059 -0.367 0.000 0.910 139 L HN 0.196 nan 8.230 nan 0.000 0.437 140 A N -0.008 122.499 122.820 -0.522 0.000 1.930 140 A HA -0.220 4.101 4.320 0.003 0.000 0.217 140 A C 2.403 179.864 177.584 -0.204 0.000 1.175 140 A CA 1.414 53.078 52.037 -0.623 0.000 0.627 140 A CB -0.514 17.964 19.000 -0.869 0.000 0.815 140 A HN 0.311 nan 8.150 nan 0.000 0.443 141 R N -0.548 119.840 120.500 -0.186 0.000 2.120 141 R HA -0.075 4.267 4.340 0.003 0.000 0.234 141 R C 2.128 178.401 176.300 -0.044 0.000 1.123 141 R CA 1.471 57.519 56.100 -0.086 0.000 0.975 141 R CB -0.112 30.136 30.300 -0.087 0.000 0.866 141 R HN 0.518 nan 8.270 nan 0.000 0.446 142 R N -1.639 118.800 120.500 -0.101 0.000 2.156 142 R HA -0.002 4.340 4.340 0.003 0.000 0.207 142 R C 1.101 177.555 176.300 0.257 0.000 1.040 142 R CA 0.805 56.895 56.100 -0.017 0.000 1.013 142 R CB 0.199 30.388 30.300 -0.184 0.000 0.931 142 R HN 0.274 nan 8.270 nan 0.000 0.465 143 W N -0.041 121.317 121.300 0.096 0.000 2.940 143 W HA 0.343 5.004 4.660 0.001 0.000 0.297 143 W C 0.533 177.146 176.519 0.158 0.000 1.149 143 W CA -0.355 57.072 57.345 0.138 0.000 1.564 143 W CB 0.486 30.068 29.460 0.203 0.000 1.010 143 W HN -0.160 nan 8.180 nan 0.000 0.578 144 K N 1.221 121.824 120.400 0.337 0.000 3.335 144 K HA 0.089 4.411 4.320 0.003 0.000 0.179 144 K C -1.973 174.696 176.600 0.115 0.000 1.179 144 K CA -0.523 55.914 56.287 0.249 0.000 0.763 144 K CB 0.885 33.620 32.500 0.392 0.000 1.022 144 K HN -0.333 nan 8.250 nan 0.000 0.560 145 P HA -0.180 nan 4.420 nan 0.000 0.221 145 P C 0.272 177.602 177.300 0.050 0.000 1.145 145 P CA 1.199 64.328 63.100 0.048 0.000 0.795 145 P CB 0.444 32.172 31.700 0.046 0.000 0.775 146 E N 0.742 120.979 120.200 0.062 0.000 2.171 146 E HA -0.165 4.187 4.350 0.003 0.000 0.197 146 E C 2.030 178.658 176.600 0.047 0.000 0.997 146 E CA 1.181 57.611 56.400 0.051 0.000 0.810 146 E CB -1.124 28.610 29.700 0.056 0.000 0.738 146 E HN 0.509 nan 8.360 nan 0.000 0.467 147 I N -2.275 118.332 120.570 0.062 0.000 3.684 147 I HA 0.063 4.235 4.170 0.003 0.000 0.304 147 I C 1.339 177.536 176.117 0.133 0.000 1.278 147 I CA 0.071 61.419 61.300 0.080 0.000 1.272 147 I CB 0.137 38.172 38.000 0.058 0.000 1.029 147 I HN -0.034 nan 8.210 nan 0.000 0.458 148 L N 2.943 124.217 121.223 0.086 0.000 2.017 148 L HA -0.204 4.138 4.340 0.003 0.000 0.208 148 L C 2.027 178.915 176.870 0.030 0.000 1.073 148 L CA 2.413 57.300 54.840 0.078 0.000 0.745 148 L CB -0.751 41.338 42.059 0.049 0.000 0.894 148 L HN 0.569 nan 8.230 nan 0.000 0.432 149 D N -2.245 118.162 120.400 0.011 0.000 2.348 149 D HA -0.071 4.571 4.640 0.003 0.000 0.216 149 D C 2.018 178.286 176.300 -0.053 0.000 0.970 149 D CA 0.879 54.866 54.000 -0.021 0.000 0.889 149 D CB -0.735 40.055 40.800 -0.016 0.000 0.912 149 D HN 0.252 nan 8.370 nan 0.000 0.524 150 G N -0.937 107.841 108.800 -0.035 0.000 2.509 150 G HA2 -0.084 3.877 3.960 0.003 0.000 0.218 150 G HA3 -0.084 3.877 3.960 0.003 0.000 0.218 150 G C -0.141 174.610 174.900 -0.248 0.000 1.124 150 G CA -0.025 45.041 45.100 -0.057 0.000 0.776 150 G HN 0.328 nan 8.290 nan 0.000 0.547 151 F N 1.839 121.456 119.950 -0.556 0.000 2.460 151 F HA 0.533 5.062 4.527 0.003 0.000 0.341 151 F C -0.439 175.169 175.800 -0.321 0.000 1.130 151 F CA -0.760 56.862 58.000 -0.629 0.000 0.962 151 F CB 1.843 40.209 39.000 -1.058 0.000 1.171 151 F HN -0.188 nan 8.300 nan 0.000 0.436 152 T N 5.343 119.532 114.554 -0.608 0.000 2.888 152 T HA 0.425 4.777 4.350 0.003 0.000 0.284 152 T C -0.798 173.615 174.700 -0.479 0.000 1.017 152 T CA -0.955 60.917 62.100 -0.381 0.000 1.022 152 T CB 1.564 70.271 68.868 -0.269 0.000 1.013 152 T HN 0.388 nan 8.240 nan 0.000 0.465 153 K N 2.378 122.639 120.400 -0.232 0.000 2.235 153 K HA 0.287 4.609 4.320 0.003 0.000 0.266 153 K C 1.104 177.621 176.600 -0.138 0.000 0.980 153 K CA -0.604 55.582 56.287 -0.167 0.000 0.849 153 K CB 1.973 34.458 32.500 -0.025 0.000 1.098 153 K HN 0.630 nan 8.250 nan 0.000 0.445 154 Q N 0.905 120.620 119.800 -0.143 0.000 2.002 154 Q HA -0.135 4.206 4.340 0.003 0.000 0.204 154 Q C 0.644 176.582 176.000 -0.103 0.000 0.988 154 Q CA 1.635 57.365 55.803 -0.121 0.000 0.843 154 Q CB -0.114 28.555 28.738 -0.114 0.000 0.908 154 Q HN 1.055 nan 8.270 nan 0.000 0.420 155 G N 1.933 110.682 108.800 -0.085 0.000 2.370 155 G HA2 -0.239 3.723 3.960 0.003 0.000 0.268 155 G HA3 -0.239 3.723 3.960 0.003 0.000 0.268 155 G C 0.144 174.965 174.900 -0.132 0.000 1.122 155 G CA 0.240 45.291 45.100 -0.082 0.000 0.963 155 G HN 0.458 nan 8.290 nan 0.000 0.500 156 T N -3.099 111.382 114.554 -0.122 0.000 2.814 156 T HA 0.533 4.885 4.350 0.003 0.000 0.284 156 T C 1.117 175.739 174.700 -0.130 0.000 0.998 156 T CA 0.019 62.011 62.100 -0.179 0.000 0.935 156 T CB 1.008 69.816 68.868 -0.100 0.000 1.167 156 T HN 0.223 nan 8.240 nan 0.000 0.545 157 H N -0.566 118.497 119.070 -0.011 0.000 2.539 157 H HA 0.269 4.826 4.556 0.003 0.000 0.269 157 H C 0.152 175.480 175.328 -0.000 0.000 0.980 157 H CA 0.091 56.138 56.048 -0.003 0.000 1.152 157 H CB 0.057 29.818 29.762 -0.001 0.000 1.407 157 H HN 0.482 nan 8.280 nan 0.000 0.564 158 Q N 0.517 120.372 119.800 0.091 0.000 2.274 158 Q HA 0.492 4.834 4.340 0.003 0.000 0.256 158 Q C 0.188 176.207 176.000 0.032 0.000 0.927 158 Q CA -0.301 55.531 55.803 0.049 0.000 0.939 158 Q CB 1.676 30.427 28.738 0.021 0.000 1.201 158 Q HN 0.297 nan 8.270 nan 0.000 0.426 162 D N 1.466 121.871 120.400 0.008 0.000 2.178 162 D HA -0.018 4.624 4.640 0.003 0.000 0.201 162 D C 2.261 178.585 176.300 0.040 0.000 0.980 162 D CA 0.741 54.758 54.000 0.029 0.000 0.842 162 D CB 0.193 41.019 40.800 0.042 0.000 0.948 162 D HN 0.461 nan 8.370 nan 0.000 0.472 163 I N 0.652 121.239 120.570 0.029 0.000 2.163 163 I HA -0.213 3.959 4.170 0.003 0.000 0.240 163 I C 2.554 178.620 176.117 -0.086 0.000 1.081 163 I CA 0.890 62.208 61.300 0.029 0.000 1.353 163 I CB -0.154 37.872 38.000 0.044 0.000 1.054 163 I HN -0.140 nan 8.210 nan 0.000 0.407 164 R N 0.489 120.931 120.500 -0.097 0.000 2.105 164 R HA -0.223 4.119 4.340 0.003 0.000 0.239 164 R C 2.226 178.463 176.300 -0.105 0.000 1.135 164 R CA 1.524 57.537 56.100 -0.145 0.000 0.967 164 R CB -0.286 29.957 30.300 -0.095 0.000 0.861 164 R HN 0.419 nan 8.270 nan 0.000 0.442 165 E N 0.045 120.232 120.200 -0.023 0.000 2.106 165 E HA -0.133 4.219 4.350 0.003 0.000 0.192 165 E C 1.561 178.225 176.600 0.105 0.000 0.984 165 E CA 1.186 57.633 56.400 0.078 0.000 0.806 165 E CB 0.185 29.931 29.700 0.077 0.000 0.750 165 E HN 0.196 nan 8.360 nan 0.000 0.458 166 S N -0.180 115.541 115.700 0.034 0.000 2.383 166 S HA -0.111 4.361 4.470 0.003 0.000 0.227 166 S C 2.000 176.538 174.600 -0.103 0.000 1.026 166 S CA 0.882 59.129 58.200 0.078 0.000 0.981 166 S CB -0.031 63.308 63.200 0.231 0.000 0.818 166 S HN 0.126 nan 8.310 nan 0.000 0.472 167 V N 2.131 121.755 119.914 -0.483 0.000 2.295 167 V HA -0.208 3.914 4.120 0.003 0.000 0.246 167 V C 2.679 178.617 176.094 -0.260 0.000 1.049 167 V CA 1.783 63.624 62.300 -0.765 0.000 1.024 167 V CB -1.193 30.123 31.823 -0.845 0.000 0.648 167 V HN 0.542 nan 8.190 nan 0.000 0.447 168 A N -0.591 122.155 122.820 -0.122 0.000 1.933 168 A HA -0.285 4.037 4.320 0.003 0.000 0.218 168 A C 2.287 179.826 177.584 -0.075 0.000 1.175 168 A CA 2.043 54.094 52.037 0.023 0.000 0.628 168 A CB -0.512 18.595 19.000 0.178 0.000 0.814 168 A HN 0.660 nan 8.150 nan 0.000 0.444 169 E N -0.643 119.405 120.200 -0.254 0.000 2.072 169 E HA -0.184 4.168 4.350 0.003 0.000 0.191 169 E C 1.880 178.390 176.600 -0.150 0.000 0.985 169 E CA 1.245 57.191 56.400 -0.757 0.000 0.801 169 E CB -0.174 29.235 29.700 -0.485 0.000 0.750 169 E HN 0.447 nan 8.360 nan 0.000 0.452 170 L N 0.845 122.111 121.223 0.073 0.000 2.093 170 L HA -0.045 4.297 4.340 0.003 0.000 0.208 170 L C 2.230 179.205 176.870 0.174 0.000 1.085 170 L CA 2.068 57.049 54.840 0.235 0.000 0.755 170 L CB -0.684 41.586 42.059 0.351 0.000 0.904 170 L HN 0.168 nan 8.230 nan 0.000 0.435 171 A N -1.400 121.471 122.820 0.085 0.000 1.933 171 A HA -0.286 4.036 4.320 0.003 0.000 0.218 171 A C 2.302 179.926 177.584 0.066 0.000 1.175 171 A CA 1.752 53.831 52.037 0.069 0.000 0.628 171 A CB -1.165 17.862 19.000 0.045 0.000 0.814 171 A HN 0.636 nan 8.150 nan 0.000 0.444 172 Y N -0.982 119.249 120.300 -0.115 0.000 2.181 172 Y HA -0.265 4.287 4.550 0.004 0.000 0.288 172 Y C 2.098 177.927 175.900 -0.119 0.000 1.146 172 Y CA 2.039 60.053 58.100 -0.144 0.000 1.164 172 Y CB -0.423 37.789 38.460 -0.413 0.000 0.982 172 Y HN 0.391 nan 8.280 nan 0.000 0.515 173 Y N -0.157 120.209 120.300 0.110 0.000 2.373 173 Y HA -0.141 4.410 4.550 0.002 0.000 0.293 173 Y C 2.733 178.688 175.900 0.092 0.000 1.129 173 Y CA 1.383 59.547 58.100 0.107 0.000 1.226 173 Y CB -0.298 38.259 38.460 0.162 0.000 1.000 173 Y HN 0.038 nan 8.280 nan 0.000 0.549 174 R N 0.812 121.413 120.500 0.168 0.000 2.120 174 R HA -0.201 4.141 4.340 0.003 0.000 0.234 174 R C 2.097 178.392 176.300 -0.008 0.000 1.123 174 R CA 1.807 57.963 56.100 0.093 0.000 0.975 174 R CB -0.129 30.213 30.300 0.070 0.000 0.866 174 R HN 0.419 nan 8.270 nan 0.000 0.446 175 E N -1.083 119.039 120.200 -0.131 0.000 2.140 175 E HA -0.106 4.245 4.350 0.003 0.000 0.191 175 E C 0.977 177.335 176.600 -0.402 0.000 0.973 175 E CA 0.493 56.711 56.400 -0.304 0.000 0.829 175 E CB 0.248 29.666 29.700 -0.469 0.000 0.781 175 E HN 0.534 nan 8.360 nan 0.000 0.466 176 H N -1.835 117.124 119.070 -0.184 0.000 2.622 176 H HA 0.077 4.636 4.556 0.005 0.000 0.269 176 H C 0.602 176.007 175.328 0.129 0.000 0.977 176 H CA 0.287 56.250 56.048 -0.141 0.000 1.179 176 H CB 0.704 30.198 29.762 -0.446 0.000 1.458 176 H HN 0.202 nan 8.280 nan 0.000 0.531 177 F N 0.344 120.343 119.950 0.082 0.000 2.784 177 F HA 0.256 4.785 4.527 0.003 0.000 0.316 177 F C 0.096 175.961 175.800 0.108 0.000 1.026 177 F CA -0.219 57.872 58.000 0.152 0.000 1.188 177 F CB 0.919 40.093 39.000 0.290 0.000 0.999 177 F HN -0.220 nan 8.300 nan 0.000 0.605 178 I N 2.771 123.399 120.570 0.097 0.000 2.437 178 I HA 0.245 4.417 4.170 0.003 0.000 0.298 178 I C -0.302 175.802 176.117 -0.022 0.000 0.984 178 I CA -0.569 60.721 61.300 -0.017 0.000 1.214 178 I CB 1.396 39.417 38.000 0.036 0.000 1.365 178 I HN 0.123 nan 8.210 nan 0.000 0.469 179 K N 6.692 127.065 120.400 -0.044 0.000 2.389 179 K HA 0.616 4.937 4.320 0.003 0.000 0.261 179 K C -0.796 175.789 176.600 -0.024 0.000 1.014 179 K CA -0.614 55.654 56.287 -0.032 0.000 0.920 179 K CB 1.199 33.678 32.500 -0.036 0.000 1.149 179 K HN 0.419 nan 8.250 nan 0.000 0.444 180 L N 0.000 121.212 121.223 -0.018 0.000 2.949 180 L HA 0.000 4.342 4.340 0.003 0.000 0.249 180 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 180 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502