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 1jn5_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDFKTYVDQA CRAAEEFVNV YYTTMDKRRR LLSRLYMGTA TLVWNGNAVS DATA SEQUENCE GQESLSEFFE MLPSSEFQIS VVDCQPVHDE ATPSQTTVLV VICGSVKFEG DATA SEQUENCE NKQRDFNQNF ILTAQASPSN TVWKIASDCF RFQDWA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.239 176.094 0.242 0.000 1.182 4 V CA 0.000 62.407 62.300 0.178 0.000 1.235 4 V CB 0.000 31.965 31.823 0.237 0.000 1.184 5 D N 3.127 123.632 120.400 0.176 0.000 2.586 5 D HA -0.058 4.583 4.640 0.002 0.000 0.234 5 D C 0.663 177.143 176.300 0.300 0.000 1.132 5 D CA 0.048 54.157 54.000 0.182 0.000 0.860 5 D CB 0.458 41.312 40.800 0.091 0.000 1.159 5 D HN 0.476 nan 8.370 nan 0.000 0.490 6 F N 2.140 122.183 119.950 0.155 0.000 2.186 6 F HA -0.096 4.432 4.527 0.002 0.000 0.299 6 F C 2.120 178.019 175.800 0.164 0.000 1.090 6 F CA 1.311 59.411 58.000 0.168 0.000 1.307 6 F CB -0.007 39.033 39.000 0.067 0.000 1.019 6 F HN 0.355 nan 8.300 nan 0.000 0.489 7 K N -0.132 120.254 120.400 -0.023 0.000 2.152 7 K HA -0.198 4.124 4.320 0.002 0.000 0.206 7 K C 1.942 178.448 176.600 -0.157 0.000 1.048 7 K CA 1.933 58.134 56.287 -0.143 0.000 0.933 7 K CB -0.438 32.054 32.500 -0.013 0.000 0.721 7 K HN 0.480 nan 8.250 nan 0.000 0.447 8 T N -2.241 112.262 114.554 -0.085 0.000 2.995 8 T HA -0.117 4.235 4.350 0.002 0.000 0.269 8 T C 1.676 176.262 174.700 -0.190 0.000 1.091 8 T CA 0.808 62.832 62.100 -0.127 0.000 1.128 8 T CB -0.358 68.429 68.868 -0.134 0.000 0.891 8 T HN 0.257 nan 8.240 nan 0.000 0.492 9 Y N 0.916 121.100 120.300 -0.194 0.000 2.365 9 Y HA 0.178 4.730 4.550 0.002 0.000 0.293 9 Y C 2.700 178.455 175.900 -0.242 0.000 1.119 9 Y CA 0.262 58.261 58.100 -0.168 0.000 1.203 9 Y CB -0.102 38.271 38.460 -0.145 0.000 1.026 9 Y HN 0.072 nan 8.280 nan 0.000 0.549 10 V N -0.051 119.708 119.914 -0.259 0.000 2.358 10 V HA -0.252 3.869 4.120 0.002 0.000 0.246 10 V C 1.659 177.663 176.094 -0.151 0.000 1.047 10 V CA 2.000 64.142 62.300 -0.263 0.000 1.035 10 V CB -0.441 31.163 31.823 -0.365 0.000 0.658 10 V HN 0.386 nan 8.190 nan 0.000 0.452 11 D N -0.415 119.903 120.400 -0.136 0.000 2.144 11 D HA -0.134 4.507 4.640 0.002 0.000 0.200 11 D C 2.314 178.556 176.300 -0.098 0.000 0.978 11 D CA 0.871 54.811 54.000 -0.100 0.000 0.833 11 D CB -0.170 40.579 40.800 -0.085 0.000 0.961 11 D HN 0.372 nan 8.370 nan 0.000 0.470 12 Q N 0.697 120.438 119.800 -0.098 0.000 2.167 12 Q HA 0.012 4.353 4.340 0.002 0.000 0.202 12 Q C 2.200 178.106 176.000 -0.158 0.000 0.970 12 Q CA 0.851 56.603 55.803 -0.084 0.000 0.855 12 Q CB -0.536 28.184 28.738 -0.029 0.000 0.911 12 Q HN 0.253 nan 8.270 nan 0.000 0.438 13 A N 0.427 123.165 122.820 -0.137 0.000 1.858 13 A HA -0.188 4.133 4.320 0.002 0.000 0.216 13 A C 2.560 180.021 177.584 -0.205 0.000 1.190 13 A CA 1.525 53.446 52.037 -0.194 0.000 0.617 13 A CB -1.079 17.862 19.000 -0.099 0.000 0.827 13 A HN 0.460 nan 8.150 nan 0.000 0.443 14 C N -0.690 118.527 119.300 -0.138 0.000 2.413 14 C HA -0.118 4.343 4.460 0.002 0.000 0.276 14 C C 2.929 177.848 174.990 -0.119 0.000 1.236 14 C CA 1.111 60.064 59.018 -0.108 0.000 1.735 14 C CB -1.270 26.424 27.740 -0.077 0.000 2.031 14 C HN 0.533 nan 8.230 nan 0.000 0.474 15 R N 1.277 121.700 120.500 -0.129 0.000 2.082 15 R HA -0.113 4.228 4.340 0.002 0.000 0.234 15 R C 2.390 178.584 176.300 -0.177 0.000 1.136 15 R CA 1.953 57.982 56.100 -0.117 0.000 0.935 15 R CB -1.446 28.799 30.300 -0.091 0.000 0.842 15 R HN 0.570 nan 8.270 nan 0.000 0.430 16 A N 1.024 123.631 122.820 -0.355 0.000 1.969 16 A HA -0.009 4.312 4.320 0.002 0.000 0.218 16 A C 2.371 179.748 177.584 -0.345 0.000 1.169 16 A CA 1.729 53.409 52.037 -0.595 0.000 0.635 16 A CB -0.453 17.579 19.000 -1.612 0.000 0.810 16 A HN 0.381 nan 8.150 nan 0.000 0.445 17 A N -0.594 122.073 122.820 -0.254 0.000 1.854 17 A HA -0.101 4.220 4.320 0.002 0.000 0.214 17 A C 2.053 179.655 177.584 0.030 0.000 1.192 17 A CA 1.625 53.615 52.037 -0.079 0.000 0.611 17 A CB -0.520 18.424 19.000 -0.094 0.000 0.832 17 A HN 0.428 nan 8.150 nan 0.000 0.442 18 E N 0.242 120.434 120.200 -0.013 0.000 2.035 18 E HA -0.275 4.076 4.350 0.002 0.000 0.204 18 E C 1.928 178.557 176.600 0.048 0.000 1.025 18 E CA 2.140 58.551 56.400 0.020 0.000 0.835 18 E CB -0.348 29.345 29.700 -0.012 0.000 0.764 18 E HN 0.556 nan 8.360 nan 0.000 0.457 19 E N -0.210 120.001 120.200 0.018 0.000 2.012 19 E HA -0.161 4.191 4.350 0.002 0.000 0.197 19 E C 2.087 178.722 176.600 0.058 0.000 1.007 19 E CA 1.417 57.832 56.400 0.026 0.000 0.816 19 E CB -0.786 28.916 29.700 0.004 0.000 0.762 19 E HN 0.297 nan 8.360 nan 0.000 0.451 20 F N 0.248 120.174 119.950 -0.039 0.000 2.043 20 F HA -0.298 4.231 4.527 0.002 0.000 0.297 20 F C 2.173 177.998 175.800 0.042 0.000 1.121 20 F CA 1.801 59.795 58.000 -0.010 0.000 1.199 20 F CB -0.586 38.395 39.000 -0.033 0.000 0.968 20 F HN -0.072 nan 8.300 nan 0.000 0.478 21 V N 1.033 121.170 119.914 0.373 0.000 2.250 21 V HA -0.456 3.666 4.120 0.002 0.000 0.253 21 V C 2.436 178.664 176.094 0.223 0.000 1.065 21 V CA 2.380 64.895 62.300 0.359 0.000 1.039 21 V CB -1.086 30.962 31.823 0.375 0.000 0.647 21 V HN 0.538 nan 8.190 nan 0.000 0.446 22 N N 0.138 118.927 118.700 0.148 0.000 2.061 22 N HA -0.167 4.575 4.740 0.002 0.000 0.193 22 N C 1.753 177.268 175.510 0.009 0.000 1.030 22 N CA 1.977 55.090 53.050 0.106 0.000 0.856 22 N CB -0.241 38.282 38.487 0.060 0.000 1.023 22 N HN 0.358 nan 8.380 nan 0.000 0.424 23 V N 0.574 120.420 119.914 -0.112 0.000 2.261 23 V HA -0.232 3.889 4.120 0.002 0.000 0.246 23 V C 2.113 178.016 176.094 -0.319 0.000 1.047 23 V CA 1.767 63.933 62.300 -0.225 0.000 1.015 23 V CB -0.926 30.699 31.823 -0.331 0.000 0.642 23 V HN 0.330 nan 8.190 nan 0.000 0.446 24 Y N -0.005 119.936 120.300 -0.599 0.000 2.102 24 Y HA -0.347 4.205 4.550 0.002 0.000 0.280 24 Y C 2.287 177.795 175.900 -0.652 0.000 1.178 24 Y CA 2.194 59.866 58.100 -0.713 0.000 1.146 24 Y CB -0.391 37.605 38.460 -0.773 0.000 0.968 24 Y HN 0.347 nan 8.280 nan 0.000 0.504 25 Y N -1.741 118.499 120.300 -0.100 0.000 2.365 25 Y HA -0.122 4.430 4.550 0.002 0.000 0.293 25 Y C 2.568 178.365 175.900 -0.171 0.000 1.119 25 Y CA 1.188 59.174 58.100 -0.189 0.000 1.203 25 Y CB -0.488 37.963 38.460 -0.015 0.000 1.026 25 Y HN -0.017 nan 8.280 nan 0.000 0.549 26 T N -0.754 113.786 114.554 -0.023 0.000 2.737 26 T HA -0.164 4.187 4.350 0.002 0.000 0.265 26 T C 1.904 176.525 174.700 -0.131 0.000 1.038 26 T CA 2.067 64.141 62.100 -0.043 0.000 1.144 26 T CB -0.473 68.370 68.868 -0.043 0.000 0.866 26 T HN 0.332 nan 8.240 nan 0.000 0.434 27 T N 2.083 116.493 114.554 -0.239 0.000 2.746 27 T HA -0.101 4.250 4.350 0.002 0.000 0.267 27 T C 1.975 176.479 174.700 -0.326 0.000 1.039 27 T CA 1.381 63.311 62.100 -0.283 0.000 1.142 27 T CB -0.345 68.304 68.868 -0.364 0.000 0.866 27 T HN 0.195 nan 8.240 nan 0.000 0.444 28 M N 1.932 121.255 119.600 -0.462 0.000 2.065 28 M HA -0.102 4.379 4.480 0.002 0.000 0.259 28 M C 1.412 177.611 176.300 -0.170 0.000 1.069 28 M CA 1.727 56.761 55.300 -0.443 0.000 1.110 28 M CB -0.582 31.645 32.600 -0.622 0.000 1.328 28 M HN -0.050 nan 8.290 nan 0.000 0.405 29 D N -0.212 120.147 120.400 -0.068 0.000 2.162 29 D HA -0.045 4.596 4.640 0.002 0.000 0.203 29 D C 1.453 177.741 176.300 -0.021 0.000 0.967 29 D CA 1.216 55.225 54.000 0.015 0.000 0.840 29 D CB -0.022 40.826 40.800 0.080 0.000 0.972 29 D HN 0.486 nan 8.370 nan 0.000 0.482 30 K N -0.733 119.638 120.400 -0.048 0.000 2.402 30 K HA 0.251 4.572 4.320 0.002 0.000 0.204 30 K C 0.742 177.307 176.600 -0.059 0.000 1.056 30 K CA -0.083 56.178 56.287 -0.043 0.000 1.069 30 K CB 1.491 33.972 32.500 -0.031 0.000 0.888 30 K HN -0.213 nan 8.250 nan 0.000 0.546 31 R N 0.628 121.075 120.500 -0.089 0.000 2.521 31 R HA 0.171 4.512 4.340 0.002 0.000 0.436 31 R C 0.682 176.917 176.300 -0.109 0.000 0.917 31 R CA -0.098 55.949 56.100 -0.088 0.000 1.080 31 R CB -0.209 30.035 30.300 -0.095 0.000 1.530 31 R HN -0.144 nan 8.270 nan 0.000 0.596 32 R N 0.759 121.193 120.500 -0.111 0.000 2.234 32 R HA -0.185 4.156 4.340 0.002 0.000 0.262 32 R C 1.172 177.420 176.300 -0.086 0.000 1.150 32 R CA 2.273 58.300 56.100 -0.121 0.000 0.981 32 R CB -0.221 30.044 30.300 -0.058 0.000 0.899 32 R HN 0.243 nan 8.270 nan 0.000 0.458 33 R N -0.691 119.780 120.500 -0.049 0.000 2.341 33 R HA -0.100 4.242 4.340 0.002 0.000 0.213 33 R C 1.022 177.306 176.300 -0.027 0.000 1.082 33 R CA 0.806 56.893 56.100 -0.022 0.000 1.017 33 R CB -0.078 30.212 30.300 -0.018 0.000 0.860 33 R HN 0.187 nan 8.270 nan 0.000 0.473 34 L N -1.069 120.115 121.223 -0.065 0.000 2.537 34 L HA 0.040 4.381 4.340 0.002 0.000 0.224 34 L C 1.644 178.463 176.870 -0.085 0.000 1.065 34 L CA 0.573 55.374 54.840 -0.065 0.000 0.860 34 L CB -0.185 41.823 42.059 -0.085 0.000 1.086 34 L HN 0.038 nan 8.230 nan 0.000 0.482 35 L N 0.015 121.132 121.223 -0.177 0.000 2.137 35 L HA -0.244 4.098 4.340 0.002 0.000 0.213 35 L C 2.531 179.392 176.870 -0.015 0.000 1.085 35 L CA 2.074 56.744 54.840 -0.284 0.000 0.760 35 L CB -0.575 41.099 42.059 -0.640 0.000 0.893 35 L HN 0.464 nan 8.230 nan 0.000 0.434 36 S N -1.575 114.188 115.700 0.105 0.000 2.555 36 S HA -0.092 4.379 4.470 0.002 0.000 0.230 36 S C 1.849 176.604 174.600 0.258 0.000 0.978 36 S CA 0.396 58.755 58.200 0.265 0.000 0.934 36 S CB -0.474 62.849 63.200 0.204 0.000 0.766 36 S HN 0.570 nan 8.310 nan 0.000 0.533 37 R N 0.102 120.702 120.500 0.166 0.000 2.334 37 R HA 0.388 4.730 4.340 0.002 0.000 0.216 37 R C 0.890 177.275 176.300 0.142 0.000 0.905 37 R CA 0.035 56.214 56.100 0.132 0.000 1.064 37 R CB -0.065 30.270 30.300 0.059 0.000 1.046 37 R HN 0.433 nan 8.270 nan 0.000 0.508 38 L N -0.005 121.328 121.223 0.184 0.000 2.592 38 L HA 0.169 4.511 4.340 0.002 0.000 0.227 38 L C -0.151 176.771 176.870 0.087 0.000 1.127 38 L CA 0.203 55.125 54.840 0.137 0.000 0.884 38 L CB 0.000 42.086 42.059 0.045 0.000 1.065 38 L HN 0.055 nan 8.230 nan 0.000 0.457 39 Y N -0.706 119.671 120.300 0.129 0.000 2.567 39 Y HA 0.481 5.033 4.550 0.002 0.000 0.333 39 Y C 0.626 176.565 175.900 0.065 0.000 1.106 39 Y CA -1.047 57.114 58.100 0.100 0.000 1.157 39 Y CB 1.120 39.658 38.460 0.129 0.000 1.277 39 Y HN -0.192 nan 8.280 nan 0.000 0.490 40 M N 0.407 120.134 119.600 0.212 0.000 2.291 40 M HA 0.232 4.713 4.480 0.002 0.000 0.324 40 M C 1.404 177.776 176.300 0.120 0.000 1.148 40 M CA -0.031 55.341 55.300 0.120 0.000 1.104 40 M CB 0.957 33.602 32.600 0.074 0.000 1.483 40 M HN 0.993 nan 8.290 nan 0.000 0.467 41 G N 0.271 109.115 108.800 0.073 0.000 2.448 41 G HA2 -0.174 3.787 3.960 0.002 0.000 0.219 41 G HA3 -0.174 3.787 3.960 0.002 0.000 0.219 41 G C 1.268 176.192 174.900 0.040 0.000 1.127 41 G CA 1.481 46.612 45.100 0.052 0.000 0.766 41 G HN 0.799 nan 8.290 nan 0.000 0.552 42 T N -1.730 112.850 114.554 0.043 0.000 3.081 42 T HA 0.577 4.928 4.350 0.002 0.000 0.250 42 T C 1.285 176.013 174.700 0.046 0.000 1.100 42 T CA 0.571 62.690 62.100 0.032 0.000 1.038 42 T CB 0.059 68.942 68.868 0.025 0.000 0.962 42 T HN 0.384 nan 8.240 nan 0.000 0.516 43 A N 2.174 125.044 122.820 0.083 0.000 2.507 43 A HA 0.505 4.827 4.320 0.002 0.000 0.235 43 A C 0.852 178.485 177.584 0.082 0.000 1.070 43 A CA 0.255 52.368 52.037 0.126 0.000 0.768 43 A CB -0.155 19.007 19.000 0.269 0.000 1.011 43 A HN 0.779 nan 8.150 nan 0.000 0.502 44 T N -0.450 114.158 114.554 0.090 0.000 2.887 44 T HA 0.686 5.037 4.350 0.002 0.000 0.292 44 T C -0.730 174.011 174.700 0.069 0.000 1.087 44 T CA -0.839 61.279 62.100 0.030 0.000 1.009 44 T CB 1.477 70.354 68.868 0.014 0.000 1.203 44 T HN 1.238 nan 8.240 nan 0.000 0.518 45 L N 1.613 122.832 121.223 -0.006 0.000 2.464 45 L HA 0.634 4.976 4.340 0.002 0.000 0.266 45 L C -1.686 175.186 176.870 0.003 0.000 0.965 45 L CA -0.841 54.026 54.840 0.044 0.000 0.833 45 L CB 2.055 44.116 42.059 0.004 0.000 1.296 45 L HN 0.711 nan 8.230 nan 0.000 0.405 46 V N 4.675 124.634 119.914 0.076 0.000 2.277 46 V HA 0.174 4.295 4.120 0.002 0.000 0.269 46 V C -0.647 175.521 176.094 0.122 0.000 1.036 46 V CA -0.317 62.013 62.300 0.051 0.000 0.821 46 V CB 0.870 32.704 31.823 0.019 0.000 1.052 46 V HN 0.746 nan 8.190 nan 0.000 0.462 47 W N 5.983 127.239 121.300 -0.074 0.000 2.342 47 W HA 0.395 5.056 4.660 0.002 0.000 0.310 47 W C 1.019 177.555 176.519 0.028 0.000 1.128 47 W CA -0.471 56.892 57.345 0.030 0.000 1.322 47 W CB 0.386 29.791 29.460 -0.091 0.000 1.251 47 W HN 0.701 nan 8.180 nan 0.000 0.439 48 N N 4.521 123.015 118.700 -0.342 0.000 2.702 48 N HA -0.244 4.497 4.740 0.002 0.000 0.255 48 N C 0.959 176.328 175.510 -0.234 0.000 0.983 48 N CA 1.989 54.803 53.050 -0.393 0.000 0.768 48 N CB -1.125 37.075 38.487 -0.477 0.000 0.918 48 N HN 1.073 nan 8.380 nan 0.000 0.540 49 G N -1.076 107.606 108.800 -0.197 0.000 2.199 49 G HA2 -0.306 3.655 3.960 0.002 0.000 0.254 49 G HA3 -0.306 3.655 3.960 0.002 0.000 0.254 49 G C -0.015 174.862 174.900 -0.039 0.000 0.982 49 G CA 0.242 45.248 45.100 -0.158 0.000 0.632 49 G HN 0.516 nan 8.290 nan 0.000 0.529 50 N N 1.042 119.769 118.700 0.044 0.000 2.421 50 N HA 0.589 5.330 4.740 0.002 0.000 0.285 50 N C -0.044 175.469 175.510 0.006 0.000 1.027 50 N CA 0.511 53.603 53.050 0.069 0.000 0.918 50 N CB 1.669 40.267 38.487 0.185 0.000 1.152 50 N HN 0.581 nan 8.380 nan 0.000 0.485 51 A N 2.341 125.142 122.820 -0.032 0.000 2.253 51 A HA 0.321 4.642 4.320 0.002 0.000 0.316 51 A C -0.147 177.362 177.584 -0.126 0.000 1.327 51 A CA -0.650 51.346 52.037 -0.068 0.000 0.917 51 A CB 0.519 19.494 19.000 -0.042 0.000 1.162 51 A HN 0.438 nan 8.150 nan 0.000 0.535 52 V N 4.342 124.122 119.914 -0.222 0.000 2.394 52 V HA 0.597 4.719 4.120 0.002 0.000 0.282 52 V C 0.267 176.244 176.094 -0.195 0.000 1.031 52 V CA -0.011 62.118 62.300 -0.284 0.000 0.881 52 V CB 1.518 32.980 31.823 -0.601 0.000 0.982 52 V HN 1.055 nan 8.190 nan 0.000 0.451 53 S N 5.408 121.026 115.700 -0.137 0.000 2.422 53 S HA 0.816 5.288 4.470 0.002 0.000 0.298 53 S C 0.231 174.780 174.600 -0.084 0.000 1.118 53 S CA 0.102 58.248 58.200 -0.089 0.000 1.083 53 S CB 0.666 63.830 63.200 -0.059 0.000 0.971 53 S HN 2.463 nan 8.310 nan 0.000 0.478 54 G N 2.393 111.154 108.800 -0.066 0.000 2.722 54 G HA2 -0.175 3.786 3.960 0.002 0.000 0.686 54 G HA3 -0.175 3.786 3.960 0.002 0.000 0.686 54 G C 0.120 174.978 174.900 -0.070 0.000 1.282 54 G CA 0.071 45.141 45.100 -0.049 0.000 0.817 54 G HN 0.837 nan 8.290 nan 0.000 0.605 55 Q N 0.219 120.001 119.800 -0.029 0.000 2.173 55 Q HA -0.147 4.194 4.340 0.002 0.000 0.208 55 Q C 2.226 178.202 176.000 -0.039 0.000 0.989 55 Q CA 3.144 58.936 55.803 -0.018 0.000 0.872 55 Q CB -0.177 28.579 28.738 0.029 0.000 0.909 55 Q HN 0.832 nan 8.270 nan 0.000 0.420 56 E N -1.333 118.844 120.200 -0.038 0.000 2.046 56 E HA -0.074 4.277 4.350 0.002 0.000 0.190 56 E C 1.906 178.468 176.600 -0.063 0.000 0.982 56 E CA 1.147 57.525 56.400 -0.037 0.000 0.800 56 E CB 0.051 29.735 29.700 -0.027 0.000 0.756 56 E HN 0.319 nan 8.360 nan 0.000 0.449 57 S N 0.663 116.313 115.700 -0.084 0.000 2.423 57 S HA -0.077 4.395 4.470 0.002 0.000 0.231 57 S C 1.915 176.413 174.600 -0.171 0.000 1.014 57 S CA 0.556 58.694 58.200 -0.103 0.000 0.965 57 S CB -0.076 63.062 63.200 -0.103 0.000 0.785 57 S HN 0.190 nan 8.310 nan 0.000 0.495 58 L N 0.762 121.837 121.223 -0.246 0.000 2.027 58 L HA -0.079 4.262 4.340 0.002 0.000 0.206 58 L C 2.759 179.399 176.870 -0.383 0.000 1.074 58 L CA 1.141 55.699 54.840 -0.471 0.000 0.745 58 L CB -0.644 41.112 42.059 -0.505 0.000 0.898 58 L HN 0.316 nan 8.230 nan 0.000 0.433 59 S N -0.502 115.129 115.700 -0.115 0.000 2.359 59 S HA -0.205 4.266 4.470 0.002 0.000 0.224 59 S C 1.940 176.533 174.600 -0.011 0.000 1.035 59 S CA 1.424 59.641 58.200 0.029 0.000 1.018 59 S CB -0.117 63.097 63.200 0.023 0.000 0.876 59 S HN 0.354 nan 8.310 nan 0.000 0.448 60 E N 0.282 120.444 120.200 -0.064 0.000 2.051 60 E HA -0.122 4.229 4.350 0.002 0.000 0.192 60 E C 1.771 178.297 176.600 -0.124 0.000 0.991 60 E CA 0.983 57.341 56.400 -0.070 0.000 0.799 60 E CB -0.704 28.959 29.700 -0.061 0.000 0.748 60 E HN 0.672 nan 8.360 nan 0.000 0.449 61 F N 0.968 120.714 119.950 -0.341 0.000 2.120 61 F HA -0.244 4.284 4.527 0.002 0.000 0.300 61 F C 2.009 177.567 175.800 -0.403 0.000 1.095 61 F CA 1.322 59.050 58.000 -0.454 0.000 1.249 61 F CB -0.250 38.347 39.000 -0.672 0.000 0.995 61 F HN -0.093 nan 8.300 nan 0.000 0.480 62 F N 0.417 120.292 119.950 -0.126 0.000 2.293 62 F HA -0.057 4.471 4.527 0.002 0.000 0.300 62 F C 2.368 178.054 175.800 -0.191 0.000 1.086 62 F CA 1.245 59.145 58.000 -0.168 0.000 1.375 62 F CB -1.122 37.843 39.000 -0.059 0.000 1.045 62 F HN 0.038 nan 8.300 nan 0.000 0.516 63 E N 0.999 121.190 120.200 -0.014 0.000 2.072 63 E HA -0.212 4.139 4.350 0.002 0.000 0.190 63 E C 2.117 178.650 176.600 -0.111 0.000 0.982 63 E CA 1.537 57.912 56.400 -0.041 0.000 0.803 63 E CB -0.372 29.305 29.700 -0.038 0.000 0.755 63 E HN 0.408 nan 8.360 nan 0.000 0.453 64 M N -0.289 119.180 119.600 -0.218 0.000 2.374 64 M HA 0.035 4.516 4.480 0.002 0.000 0.264 64 M C 0.264 176.393 176.300 -0.284 0.000 1.067 64 M CA 1.025 56.173 55.300 -0.253 0.000 1.103 64 M CB -0.277 32.131 32.600 -0.321 0.000 1.402 64 M HN -0.101 nan 8.290 nan 0.000 0.444 65 L N 1.790 122.804 121.223 -0.348 0.000 2.473 65 L HA 0.285 4.627 4.340 0.002 0.000 0.268 65 L C -2.010 174.860 176.870 0.001 0.000 1.215 65 L CA -1.903 52.795 54.840 -0.238 0.000 0.823 65 L CB -0.182 41.780 42.059 -0.161 0.000 1.099 65 L HN 0.058 nan 8.230 nan 0.000 0.483 66 P HA 0.062 nan 4.420 nan 0.000 0.276 66 P C -0.692 176.750 177.300 0.236 0.000 1.244 66 P CA -0.479 62.740 63.100 0.198 0.000 0.801 66 P CB 0.842 32.690 31.700 0.246 0.000 1.006 67 S N 1.104 116.875 115.700 0.118 0.000 2.593 67 S HA 0.164 4.635 4.470 0.002 0.000 0.300 67 S C 0.308 174.912 174.600 0.005 0.000 1.267 67 S CA 0.043 58.276 58.200 0.056 0.000 1.065 67 S CB -0.793 62.426 63.200 0.031 0.000 0.807 67 S HN 0.482 nan 8.310 nan 0.000 0.499 68 S N 3.532 119.189 115.700 -0.071 0.000 2.704 68 S HA 0.714 5.185 4.470 0.002 0.000 0.305 68 S C -0.853 173.651 174.600 -0.160 0.000 1.107 68 S CA -0.802 57.215 58.200 -0.305 0.000 0.993 68 S CB 1.772 64.793 63.200 -0.297 0.000 1.110 68 S HN 0.726 nan 8.310 nan 0.000 0.534 69 E N 0.636 120.672 120.200 -0.272 0.000 2.448 69 E HA 0.379 4.730 4.350 0.002 0.000 0.288 69 E C -2.109 174.393 176.600 -0.165 0.000 0.936 69 E CA -0.341 56.000 56.400 -0.099 0.000 0.809 69 E CB 0.696 30.343 29.700 -0.089 0.000 1.408 69 E HN 0.588 nan 8.360 nan 0.000 0.393 70 F N 1.351 121.287 119.950 -0.022 0.000 2.440 70 F HA 0.491 5.020 4.527 0.002 0.000 0.328 70 F C 0.705 176.528 175.800 0.038 0.000 1.070 70 F CA -0.359 57.657 58.000 0.027 0.000 1.011 70 F CB 1.458 40.455 39.000 -0.005 0.000 1.226 70 F HN 0.205 nan 8.300 nan 0.000 0.491 71 Q N 2.584 122.539 119.800 0.257 0.000 2.483 71 Q HA 0.352 4.693 4.340 0.002 0.000 0.245 71 Q C -1.514 174.564 176.000 0.129 0.000 0.902 71 Q CA -0.501 55.389 55.803 0.146 0.000 0.767 71 Q CB 2.045 30.840 28.738 0.095 0.000 1.341 71 Q HN 0.319 nan 8.270 nan 0.000 0.453 72 I N 2.226 122.838 120.570 0.071 0.000 2.325 72 I HA 0.091 4.263 4.170 0.002 0.000 0.291 72 I C 1.304 177.433 176.117 0.020 0.000 1.019 72 I CA 0.269 61.585 61.300 0.025 0.000 1.302 72 I CB 0.951 38.949 38.000 -0.004 0.000 1.401 72 I HN 0.630 nan 8.210 nan 0.000 0.485 73 S N 4.654 120.346 115.700 -0.014 0.000 2.514 73 S HA 0.258 4.730 4.470 0.002 0.000 0.223 73 S C 0.434 175.020 174.600 -0.022 0.000 1.046 73 S CA -0.194 57.996 58.200 -0.016 0.000 0.914 73 S CB 0.462 63.644 63.200 -0.030 0.000 0.807 73 S HN 0.324 nan 8.310 nan 0.000 0.497 74 V N 1.841 121.732 119.914 -0.040 0.000 2.638 74 V HA 0.703 4.824 4.120 0.002 0.000 0.306 74 V C -1.123 174.958 176.094 -0.020 0.000 1.052 74 V CA -0.652 61.626 62.300 -0.036 0.000 0.885 74 V CB 1.878 33.664 31.823 -0.061 0.000 0.999 74 V HN 0.223 nan 8.190 nan 0.000 0.424 75 V N 3.070 122.978 119.914 -0.010 0.000 2.733 75 V HA 0.648 4.769 4.120 0.002 0.000 0.306 75 V C -1.239 174.841 176.094 -0.024 0.000 1.084 75 V CA -0.393 61.903 62.300 -0.006 0.000 0.905 75 V CB 2.204 34.044 31.823 0.029 0.000 1.010 75 V HN 0.957 nan 8.190 nan 0.000 0.424 76 D N 2.137 122.510 120.400 -0.044 0.000 2.581 76 D HA 0.880 5.521 4.640 0.002 0.000 0.232 76 D C -0.987 175.275 176.300 -0.063 0.000 1.143 76 D CA -0.055 53.919 54.000 -0.045 0.000 0.881 76 D CB 2.400 43.175 40.800 -0.041 0.000 1.500 76 D HN 0.955 nan 8.370 nan 0.000 0.458 77 C N 0.087 119.354 119.300 -0.054 0.000 3.311 77 C HA 0.898 5.360 4.460 0.002 0.000 0.325 77 C C -1.701 173.268 174.990 -0.036 0.000 1.352 77 C CA -0.641 58.339 59.018 -0.064 0.000 1.308 77 C CB 1.154 28.843 27.740 -0.084 0.000 1.619 77 C HN 0.642 nan 8.230 nan 0.000 0.469 78 Q N 0.667 120.454 119.800 -0.023 0.000 2.391 78 Q HA 0.572 4.913 4.340 0.002 0.000 0.279 78 Q C -3.045 172.977 176.000 0.036 0.000 1.028 78 Q CA -1.366 54.447 55.803 0.018 0.000 0.836 78 Q CB 3.163 31.930 28.738 0.048 0.000 1.414 78 Q HN 0.686 nan 8.270 nan 0.000 0.397 79 P HA 0.087 nan 4.420 nan 0.000 0.282 79 P C -0.329 177.036 177.300 0.109 0.000 1.274 79 P CA -0.156 63.002 63.100 0.097 0.000 0.770 79 P CB 0.800 32.558 31.700 0.097 0.000 0.867 80 V N 5.014 124.986 119.914 0.097 0.000 2.585 80 V HA -0.044 4.078 4.120 0.002 0.000 0.296 80 V C 1.360 177.497 176.094 0.070 0.000 1.035 80 V CA 0.012 62.367 62.300 0.091 0.000 1.084 80 V CB -0.583 31.291 31.823 0.085 0.000 0.953 80 V HN 0.644 nan 8.190 nan 0.000 0.483 81 H N 4.364 123.443 119.070 0.016 0.000 2.928 81 H HA 0.011 4.568 4.556 0.002 0.000 0.338 81 H C 0.767 176.082 175.328 -0.022 0.000 1.047 81 H CA -0.072 55.967 56.048 -0.015 0.000 1.435 81 H CB 1.037 30.785 29.762 -0.024 0.000 1.428 81 H HN 0.715 nan 8.280 nan 0.000 0.590 82 D N 3.792 124.050 120.400 -0.235 0.000 2.311 82 D HA -0.145 4.496 4.640 0.002 0.000 0.212 82 D C 1.395 177.749 176.300 0.090 0.000 0.972 82 D CA 0.912 54.868 54.000 -0.073 0.000 0.887 82 D CB 0.133 40.829 40.800 -0.173 0.000 0.915 82 D HN 0.706 nan 8.370 nan 0.000 0.497 83 E N 0.023 120.403 120.200 0.300 0.000 2.347 83 E HA -0.016 4.336 4.350 0.002 0.000 0.196 83 E C 1.904 178.562 176.600 0.095 0.000 1.008 83 E CA 0.471 56.972 56.400 0.168 0.000 0.852 83 E CB 0.192 29.967 29.700 0.125 0.000 0.783 83 E HN 0.221 nan 8.360 nan 0.000 0.505 84 A N 0.879 123.766 122.820 0.112 0.000 1.878 84 A HA -0.041 4.280 4.320 0.002 0.000 0.213 84 A C 1.743 179.357 177.584 0.050 0.000 1.192 84 A CA 1.231 53.308 52.037 0.067 0.000 0.619 84 A CB -0.008 19.036 19.000 0.074 0.000 0.837 84 A HN 0.229 nan 8.150 nan 0.000 0.446 85 T N -1.396 113.188 114.554 0.049 0.000 3.390 85 T HA 0.533 4.884 4.350 0.002 0.000 0.351 85 T C -3.047 171.667 174.700 0.023 0.000 1.759 85 T CA -2.099 60.021 62.100 0.033 0.000 1.561 85 T CB 0.611 69.501 68.868 0.037 0.000 1.011 85 T HN -0.023 nan 8.240 nan 0.000 0.689 86 P HA 0.125 nan 4.420 nan 0.000 0.260 86 P C 0.711 178.016 177.300 0.009 0.000 1.172 86 P CA 0.744 63.853 63.100 0.015 0.000 0.760 86 P CB 0.328 32.038 31.700 0.016 0.000 0.773 87 S N -0.211 115.493 115.700 0.006 0.000 3.011 87 S HA -0.265 4.207 4.470 0.002 0.000 0.278 87 S C 0.344 174.946 174.600 0.004 0.000 1.300 87 S CA 1.207 59.411 58.200 0.006 0.000 1.248 87 S CB -1.477 61.725 63.200 0.003 0.000 1.517 87 S HN 0.766 nan 8.310 nan 0.000 0.685 88 Q N 0.998 120.801 119.800 0.006 0.000 2.331 88 Q HA 0.412 4.753 4.340 0.002 0.000 0.267 88 Q C -1.051 174.961 176.000 0.020 0.000 1.006 88 Q CA -0.320 55.483 55.803 -0.000 0.000 0.818 88 Q CB 1.201 29.938 28.738 -0.001 0.000 1.276 88 Q HN 0.268 nan 8.270 nan 0.000 0.450 89 T N 3.921 118.483 114.554 0.013 0.000 2.739 89 T HA 0.273 4.624 4.350 0.002 0.000 0.298 89 T C -0.114 174.649 174.700 0.105 0.000 0.929 89 T CA -0.212 61.937 62.100 0.082 0.000 1.014 89 T CB 0.183 69.091 68.868 0.065 0.000 0.914 89 T HN 0.662 nan 8.240 nan 0.000 0.509 90 T N -0.085 114.577 114.554 0.180 0.000 2.924 90 T HA 0.789 5.140 4.350 0.002 0.000 0.291 90 T C -0.596 174.270 174.700 0.277 0.000 1.045 90 T CA -0.816 61.428 62.100 0.241 0.000 1.015 90 T CB 1.624 70.571 68.868 0.131 0.000 1.103 90 T HN 0.239 nan 8.240 nan 0.000 0.496 91 V N 1.896 121.967 119.914 0.262 0.000 2.709 91 V HA 0.571 4.692 4.120 0.002 0.000 0.308 91 V C -0.826 175.298 176.094 0.050 0.000 1.062 91 V CA -0.981 61.385 62.300 0.110 0.000 0.901 91 V CB 1.772 33.568 31.823 -0.047 0.000 1.003 91 V HN 0.990 nan 8.190 nan 0.000 0.425 92 L N 6.483 127.713 121.223 0.013 0.000 2.276 92 L HA 0.749 5.091 4.340 0.002 0.000 0.286 92 L C -0.655 176.156 176.870 -0.097 0.000 1.061 92 L CA 0.330 55.155 54.840 -0.026 0.000 0.807 92 L CB 1.431 43.483 42.059 -0.013 0.000 1.177 92 L HN 0.444 nan 8.230 nan 0.000 0.429 93 V N 5.716 125.505 119.914 -0.207 0.000 2.577 93 V HA 0.564 4.685 4.120 0.002 0.000 0.303 93 V C -0.619 175.210 176.094 -0.442 0.000 1.042 93 V CA -0.693 61.411 62.300 -0.325 0.000 0.872 93 V CB 1.926 33.498 31.823 -0.418 0.000 0.998 93 V HN 0.640 nan 8.190 nan 0.000 0.423 94 V N 3.154 122.908 119.914 -0.266 0.000 2.448 94 V HA 0.810 4.931 4.120 0.002 0.000 0.295 94 V C -0.699 175.311 176.094 -0.139 0.000 1.025 94 V CA -0.591 61.586 62.300 -0.204 0.000 0.859 94 V CB 1.398 33.150 31.823 -0.118 0.000 0.988 94 V HN 0.629 nan 8.190 nan 0.000 0.431 95 I N 4.176 124.698 120.570 -0.080 0.000 2.603 95 I HA 0.758 4.930 4.170 0.002 0.000 0.300 95 I C -0.245 175.849 176.117 -0.039 0.000 1.017 95 I CA -0.313 61.004 61.300 0.029 0.000 1.098 95 I CB 2.000 40.153 38.000 0.255 0.000 1.279 95 I HN 0.911 nan 8.210 nan 0.000 0.437 96 C N 3.952 123.160 119.300 -0.153 0.000 2.551 96 C HA 0.961 5.422 4.460 0.002 0.000 0.332 96 C C -0.033 174.691 174.990 -0.442 0.000 1.139 96 C CA 0.239 59.027 59.018 -0.384 0.000 1.328 96 C CB 0.003 27.604 27.740 -0.230 0.000 1.903 96 C HN 1.072 nan 8.230 nan 0.000 0.459 97 G N 3.314 111.595 108.800 -0.865 0.000 2.570 97 G HA2 0.746 4.707 3.960 0.002 0.000 0.310 97 G HA3 0.746 4.707 3.960 0.002 0.000 0.310 97 G C -0.949 173.759 174.900 -0.319 0.000 1.266 97 G CA 0.288 45.146 45.100 -0.404 0.000 0.825 97 G HN 1.538 nan 8.290 nan 0.000 0.483 98 S N -2.115 113.676 115.700 0.152 0.000 2.689 98 S HA 0.858 5.329 4.470 0.002 0.000 0.306 98 S C -1.108 173.696 174.600 0.339 0.000 1.104 98 S CA -0.604 57.758 58.200 0.270 0.000 0.973 98 S CB 1.891 65.159 63.200 0.112 0.000 1.121 98 S HN 2.010 nan 8.310 nan 0.000 0.523 99 V N 0.686 120.702 119.914 0.170 0.000 2.882 99 V HA 0.709 4.831 4.120 0.002 0.000 0.295 99 V C -1.837 174.169 176.094 -0.147 0.000 1.273 99 V CA -0.588 61.552 62.300 -0.268 0.000 0.949 99 V CB 2.039 33.334 31.823 -0.880 0.000 1.071 99 V HN 1.211 nan 8.190 nan 0.000 0.432 100 K N 6.021 126.276 120.400 -0.243 0.000 2.307 100 K HA 0.681 5.003 4.320 0.002 0.000 0.263 100 K C -1.634 174.860 176.600 -0.177 0.000 0.973 100 K CA -0.270 55.963 56.287 -0.089 0.000 0.846 100 K CB 1.210 33.687 32.500 -0.038 0.000 1.100 100 K HN 0.484 nan 8.250 nan 0.000 0.438 101 F N 2.084 122.041 119.950 0.011 0.000 2.397 101 F HA 0.242 4.770 4.527 0.003 0.000 0.331 101 F C 0.550 176.370 175.800 0.032 0.000 1.090 101 F CA -0.639 57.389 58.000 0.047 0.000 1.065 101 F CB 1.367 40.438 39.000 0.118 0.000 1.184 101 F HN 0.558 nan 8.300 nan 0.000 0.499 102 E N 1.502 121.818 120.200 0.194 0.000 2.491 102 E HA 0.313 4.664 4.350 0.002 0.000 0.250 102 E C 0.784 177.453 176.600 0.115 0.000 1.061 102 E CA 1.067 57.535 56.400 0.115 0.000 0.942 102 E CB -0.262 29.488 29.700 0.084 0.000 0.957 102 E HN 0.757 nan 8.360 nan 0.000 0.480 103 G N 3.634 112.484 108.800 0.084 0.000 2.134 103 G HA2 -0.248 3.713 3.960 0.002 0.000 0.209 103 G HA3 -0.248 3.713 3.960 0.002 0.000 0.209 103 G C -0.435 174.505 174.900 0.067 0.000 0.993 103 G CA -0.042 45.097 45.100 0.065 0.000 0.669 103 G HN 0.603 nan 8.290 nan 0.000 0.519 104 N N -0.182 118.568 118.700 0.084 0.000 2.308 104 N HA 0.501 5.242 4.740 0.002 0.000 0.283 104 N C -0.300 175.240 175.510 0.051 0.000 1.105 104 N CA -1.030 52.058 53.050 0.064 0.000 0.840 104 N CB 1.230 39.768 38.487 0.085 0.000 1.633 104 N HN 0.034 nan 8.380 nan 0.000 0.476 105 K N 0.710 121.119 120.400 0.015 0.000 2.397 105 K HA -0.042 4.279 4.320 0.002 0.000 0.265 105 K C 0.073 176.678 176.600 0.009 0.000 0.982 105 K CA 0.024 56.315 56.287 0.006 0.000 0.931 105 K CB 0.501 32.993 32.500 -0.012 0.000 0.943 105 K HN 0.585 nan 8.250 nan 0.000 0.501 106 Q N 2.269 122.077 119.800 0.012 0.000 2.314 106 Q HA 0.059 4.400 4.340 0.002 0.000 0.258 106 Q C -0.439 175.572 176.000 0.018 0.000 0.954 106 Q CA -0.066 55.751 55.803 0.023 0.000 0.890 106 Q CB 0.642 29.392 28.738 0.019 0.000 1.210 106 Q HN 0.533 nan 8.270 nan 0.000 0.410 107 R N 2.103 122.633 120.500 0.050 0.000 2.836 107 R HA 0.516 4.857 4.340 0.002 0.000 0.269 107 R C -1.300 175.121 176.300 0.201 0.000 1.010 107 R CA -0.986 55.147 56.100 0.056 0.000 0.930 107 R CB 1.034 31.277 30.300 -0.095 0.000 1.218 107 R HN 0.454 nan 8.270 nan 0.000 0.473 108 D N 1.181 121.684 120.400 0.172 0.000 2.283 108 D HA 0.431 5.073 4.640 0.002 0.000 0.248 108 D C -0.315 176.170 176.300 0.308 0.000 1.072 108 D CA 0.115 54.215 54.000 0.167 0.000 0.929 108 D CB 1.120 41.935 40.800 0.025 0.000 1.182 108 D HN 0.414 nan 8.370 nan 0.000 0.433 109 F N -1.193 118.853 119.950 0.160 0.000 2.664 109 F HA 0.582 5.110 4.527 0.002 0.000 0.317 109 F C -1.374 174.396 175.800 -0.050 0.000 1.108 109 F CA -1.115 56.899 58.000 0.022 0.000 0.957 109 F CB 1.301 40.303 39.000 0.003 0.000 1.365 109 F HN 0.061 nan 8.300 nan 0.000 0.475 110 N N 0.765 119.421 118.700 -0.073 0.000 2.249 110 N HA 0.500 5.242 4.740 0.002 0.000 0.296 110 N C -2.036 173.523 175.510 0.082 0.000 1.051 110 N CA -0.803 52.208 53.050 -0.066 0.000 0.815 110 N CB 2.254 40.686 38.487 -0.092 0.000 1.487 110 N HN 0.780 nan 8.380 nan 0.000 0.475 111 Q N 1.639 121.568 119.800 0.215 0.000 2.340 111 Q HA 0.470 4.811 4.340 0.002 0.000 0.276 111 Q C -2.109 173.930 176.000 0.065 0.000 1.048 111 Q CA -0.851 55.112 55.803 0.267 0.000 0.832 111 Q CB 1.707 30.841 28.738 0.660 0.000 1.373 111 Q HN 0.771 nan 8.270 nan 0.000 0.409 112 N N 1.450 120.152 118.700 0.004 0.000 2.284 112 N HA 0.799 5.540 4.740 0.002 0.000 0.289 112 N C -1.378 174.070 175.510 -0.102 0.000 1.179 112 N CA -0.536 52.397 53.050 -0.195 0.000 0.774 112 N CB 1.605 40.027 38.487 -0.108 0.000 1.548 112 N HN 0.495 nan 8.380 nan 0.000 0.473 113 F N -1.705 118.228 119.950 -0.028 0.000 2.713 113 F HA 0.624 5.152 4.527 0.002 0.000 0.311 113 F C -1.763 173.978 175.800 -0.098 0.000 1.141 113 F CA -1.464 56.497 58.000 -0.065 0.000 0.939 113 F CB 0.923 39.842 39.000 -0.135 0.000 1.325 113 F HN 0.358 nan 8.300 nan 0.000 0.453 114 I N 2.955 123.665 120.570 0.233 0.000 2.354 114 I HA 0.424 4.595 4.170 0.002 0.000 0.292 114 I C -0.807 175.365 176.117 0.093 0.000 0.989 114 I CA -0.680 60.701 61.300 0.135 0.000 1.188 114 I CB 1.671 39.723 38.000 0.086 0.000 1.342 114 I HN 0.460 nan 8.210 nan 0.000 0.457 115 L N 5.330 126.611 121.223 0.096 0.000 2.307 115 L HA 0.474 4.816 4.340 0.002 0.000 0.282 115 L C 0.221 177.234 176.870 0.239 0.000 1.051 115 L CA -0.273 54.610 54.840 0.071 0.000 0.804 115 L CB 1.693 43.793 42.059 0.069 0.000 1.197 115 L HN 0.512 nan 8.230 nan 0.000 0.431 116 T N 2.105 116.731 114.554 0.119 0.000 2.829 116 T HA 0.666 5.017 4.350 0.002 0.000 0.280 116 T C -0.415 174.114 174.700 -0.286 0.000 0.999 116 T CA -0.523 61.571 62.100 -0.010 0.000 0.983 116 T CB 1.325 70.171 68.868 -0.037 0.000 0.968 116 T HN 0.652 nan 8.240 nan 0.000 0.446 117 A N 4.622 127.046 122.820 -0.660 0.000 2.309 117 A HA 0.523 4.844 4.320 0.002 0.000 0.290 117 A C 0.170 177.434 177.584 -0.534 0.000 1.206 117 A CA -0.459 50.919 52.037 -1.099 0.000 0.850 117 A CB 0.444 18.576 19.000 -1.446 0.000 1.118 117 A HN 0.674 nan 8.150 nan 0.000 0.523 118 Q N 2.221 121.760 119.800 -0.435 0.000 2.372 118 Q HA 0.537 4.878 4.340 0.002 0.000 0.259 118 Q C -0.297 175.579 176.000 -0.207 0.000 0.993 118 Q CA -0.301 55.361 55.803 -0.235 0.000 0.854 118 Q CB 1.382 30.031 28.738 -0.149 0.000 1.231 118 Q HN 0.829 nan 8.270 nan 0.000 0.462 119 A N 3.332 126.055 122.820 -0.161 0.000 2.388 119 A HA 0.625 4.946 4.320 0.002 0.000 0.257 119 A C 0.086 177.625 177.584 -0.075 0.000 1.095 119 A CA 0.376 52.344 52.037 -0.115 0.000 0.791 119 A CB 0.361 19.306 19.000 -0.091 0.000 1.029 119 A HN 0.919 nan 8.150 nan 0.000 0.489 120 S N 1.486 117.152 115.700 -0.055 0.000 2.929 120 S HA 0.718 5.189 4.470 0.002 0.000 0.311 120 S C -2.122 172.463 174.600 -0.024 0.000 1.213 120 S CA -0.355 57.823 58.200 -0.036 0.000 0.908 120 S CB -0.110 63.071 63.200 -0.032 0.000 1.287 120 S HN 0.379 nan 8.310 nan 0.000 0.594 121 P HA 0.027 nan 4.420 nan 0.000 0.199 121 P C 1.978 179.274 177.300 -0.007 0.000 1.146 121 P CA 1.970 65.063 63.100 -0.010 0.000 0.905 121 P CB -0.674 31.022 31.700 -0.007 0.000 0.737 122 S N -0.451 115.247 115.700 -0.003 0.000 2.414 122 S HA -0.126 4.345 4.470 0.002 0.000 0.225 122 S C 0.797 175.401 174.600 0.007 0.000 1.041 122 S CA 1.087 59.289 58.200 0.003 0.000 1.114 122 S CB -1.005 62.199 63.200 0.006 0.000 1.064 122 S HN 0.181 nan 8.310 nan 0.000 0.420 123 N N -0.197 118.509 118.700 0.010 0.000 2.277 123 N HA 0.320 5.062 4.740 0.002 0.000 0.286 123 N C -1.594 173.922 175.510 0.011 0.000 1.140 123 N CA -0.382 52.681 53.050 0.022 0.000 0.799 123 N CB 2.082 40.595 38.487 0.043 0.000 1.596 123 N HN 0.258 nan 8.380 nan 0.000 0.473 124 T N 0.819 115.378 114.554 0.009 0.000 2.940 124 T HA 0.185 4.537 4.350 0.002 0.000 0.309 124 T C 0.259 174.939 174.700 -0.034 0.000 1.056 124 T CA 0.031 62.089 62.100 -0.069 0.000 1.137 124 T CB 0.491 69.296 68.868 -0.106 0.000 0.976 124 T HN 0.104 nan 8.240 nan 0.000 0.547 125 V N 3.089 122.920 119.914 -0.139 0.000 2.604 125 V HA 0.460 4.581 4.120 0.002 0.000 0.305 125 V C -0.926 175.073 176.094 -0.158 0.000 1.043 125 V CA -1.059 61.231 62.300 -0.017 0.000 0.888 125 V CB 1.697 33.523 31.823 0.007 0.000 0.995 125 V HN 0.863 nan 8.190 nan 0.000 0.429 126 W N 3.325 124.671 121.300 0.076 0.000 2.478 126 W HA 0.711 5.372 4.660 0.002 0.000 0.318 126 W C 0.098 176.652 176.519 0.058 0.000 1.062 126 W CA -0.565 56.807 57.345 0.045 0.000 1.210 126 W CB 1.192 30.677 29.460 0.042 0.000 1.325 126 W HN 0.301 nan 8.180 nan 0.000 0.496 127 K N 2.992 123.456 120.400 0.105 0.000 2.375 127 K HA 0.533 4.854 4.320 0.002 0.000 0.249 127 K C -0.576 175.916 176.600 -0.181 0.000 0.942 127 K CA -1.108 55.190 56.287 0.019 0.000 0.806 127 K CB 2.402 34.920 32.500 0.031 0.000 1.227 127 K HN 0.332 nan 8.250 nan 0.000 0.430 128 I N 2.079 122.422 120.570 -0.379 0.000 2.556 128 I HA -0.038 4.133 4.170 0.002 0.000 0.284 128 I C 1.000 177.028 176.117 -0.148 0.000 1.114 128 I CA 0.355 61.365 61.300 -0.484 0.000 1.418 128 I CB 1.188 38.631 38.000 -0.928 0.000 1.394 128 I HN 0.830 nan 8.210 nan 0.000 0.552 129 A N 4.320 127.109 122.820 -0.051 0.000 2.140 129 A HA 0.223 4.544 4.320 0.002 0.000 0.209 129 A C 0.813 178.444 177.584 0.078 0.000 1.181 129 A CA 0.253 52.309 52.037 0.032 0.000 0.824 129 A CB 0.417 19.433 19.000 0.027 0.000 0.879 129 A HN 0.595 nan 8.150 nan 0.000 0.480 130 S N -0.397 115.356 115.700 0.089 0.000 2.562 130 S HA 0.503 4.974 4.470 0.002 0.000 0.274 130 S C -2.465 172.247 174.600 0.188 0.000 1.160 130 S CA -0.651 57.626 58.200 0.128 0.000 0.933 130 S CB 1.519 64.775 63.200 0.094 0.000 1.100 130 S HN 0.285 nan 8.310 nan 0.000 0.468 131 D N 1.552 122.094 120.400 0.237 0.000 2.671 131 D HA 0.687 5.329 4.640 0.002 0.000 0.232 131 D C -1.422 175.037 176.300 0.264 0.000 1.114 131 D CA -0.220 53.975 54.000 0.324 0.000 0.858 131 D CB 1.994 43.068 40.800 0.457 0.000 1.544 131 D HN 0.577 nan 8.370 nan 0.000 0.471 132 C N 4.523 123.990 119.300 0.279 0.000 2.551 132 C HA 0.803 5.264 4.460 0.002 0.000 0.332 132 C C -1.906 173.253 174.990 0.282 0.000 1.139 132 C CA -0.732 58.410 59.018 0.207 0.000 1.328 132 C CB -0.376 27.423 27.740 0.098 0.000 1.903 132 C HN 0.512 nan 8.230 nan 0.000 0.459 133 F N 6.158 126.140 119.950 0.053 0.000 2.573 133 F HA 0.776 5.304 4.527 0.002 0.000 0.316 133 F C -0.589 175.044 175.800 -0.280 0.000 1.148 133 F CA -0.351 57.642 58.000 -0.011 0.000 0.940 133 F CB 0.871 39.926 39.000 0.090 0.000 1.214 133 F HN 0.746 nan 8.300 nan 0.000 0.448 134 R N 6.327 126.314 120.500 -0.855 0.000 2.548 134 R HA 0.417 4.758 4.340 0.002 0.000 0.280 134 R C -1.775 174.143 176.300 -0.637 0.000 1.061 134 R CA -0.614 55.054 56.100 -0.721 0.000 0.915 134 R CB 1.218 31.289 30.300 -0.382 0.000 1.210 134 R HN 0.696 nan 8.270 nan 0.000 0.442 135 F N 3.450 123.205 119.950 -0.325 0.000 2.538 135 F HA 0.011 4.539 4.527 0.002 0.000 0.371 135 F C 1.761 177.612 175.800 0.085 0.000 1.087 135 F CA 0.116 58.082 58.000 -0.057 0.000 1.250 135 F CB 1.222 40.270 39.000 0.080 0.000 1.110 135 F HN 0.511 nan 8.300 nan 0.000 0.570 136 Q N 1.666 121.625 119.800 0.264 0.000 2.364 136 Q HA -0.171 4.171 4.340 0.002 0.000 0.209 136 Q C 0.583 176.673 176.000 0.151 0.000 0.977 136 Q CA 1.250 57.154 55.803 0.168 0.000 0.885 136 Q CB -0.122 28.663 28.738 0.079 0.000 0.941 136 Q HN 0.680 nan 8.270 nan 0.000 0.464 137 D N -1.060 119.435 120.400 0.159 0.000 2.650 137 D HA -0.047 4.594 4.640 0.002 0.000 0.265 137 D C 1.149 177.432 176.300 -0.029 0.000 1.339 137 D CA -0.454 53.544 54.000 -0.004 0.000 0.816 137 D CB -0.678 40.102 40.800 -0.035 0.000 1.091 137 D HN 0.371 nan 8.370 nan 0.000 0.483 138 W N 1.687 123.047 121.300 0.099 0.000 2.341 138 W HA -0.022 4.639 4.660 0.001 0.000 0.283 138 W C 0.534 177.088 176.519 0.057 0.000 1.215 138 W CA 0.462 57.875 57.345 0.113 0.000 1.211 138 W CB -1.161 28.356 29.460 0.094 0.000 1.131 138 W HN 0.034 nan 8.180 nan 0.000 0.552 139 A N 0.000 122.137 122.820 -1.138 0.000 2.254 139 A HA 0.000 4.321 4.320 0.002 0.000 0.244 139 A CA 0.000 51.377 52.037 -1.100 0.000 0.836 139 A CB 0.000 18.498 19.000 -0.836 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486