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 2vjt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN NYDVQGKYLD GAALDKLKAY FTTGAVRVRA AAVISSNATT DATA SEQUENCE IIKEAAAKAL IYSDLTRPGG XMYTTRRYAA CIRDMDYFLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPIAATVGGI QAMKEVVGGL VGPDAAKEAS DATA SEQUENCE IYFDYLSSGL S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 0.066 119.821 119.800 -0.075 0.000 2.416 2 Q HA 0.760 5.099 4.340 -0.000 0.000 0.281 2 Q C -2.098 173.830 176.000 -0.120 0.000 1.067 2 Q CA -0.859 54.890 55.803 -0.090 0.000 0.809 2 Q CB 2.816 31.511 28.738 -0.072 0.000 1.418 2 Q HN 0.781 nan 8.270 nan 0.000 0.411 3 D N 0.796 121.102 120.400 -0.157 0.000 2.616 3 D HA 0.539 5.179 4.640 -0.000 0.000 0.260 3 D C 0.847 176.992 176.300 -0.258 0.000 1.158 3 D CA -0.183 53.685 54.000 -0.221 0.000 1.085 3 D CB 0.329 40.963 40.800 -0.277 0.000 1.222 3 D HN 0.587 nan 8.370 nan 0.000 0.626 4 A N -0.224 122.360 122.820 -0.394 0.000 1.884 4 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 4 A C 2.237 179.623 177.584 -0.331 0.000 1.197 4 A CA 1.957 53.766 52.037 -0.379 0.000 0.637 4 A CB -1.287 17.337 19.000 -0.627 0.000 0.827 4 A HN 0.601 nan 8.150 nan 0.000 0.450 5 I N -0.110 120.199 120.570 -0.435 0.000 2.202 5 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 5 I C 2.787 178.796 176.117 -0.181 0.000 1.091 5 I CA 1.818 62.934 61.300 -0.306 0.000 1.368 5 I CB -0.588 37.216 38.000 -0.326 0.000 1.058 5 I HN 0.546 nan 8.210 nan 0.000 0.410 6 T N -0.858 113.597 114.554 -0.165 0.000 2.962 6 T HA 0.016 4.366 4.350 -0.000 0.000 0.270 6 T C 1.908 176.561 174.700 -0.079 0.000 1.088 6 T CA 0.775 62.812 62.100 -0.105 0.000 1.127 6 T CB -0.319 68.492 68.868 -0.097 0.000 0.883 6 T HN 0.325 nan 8.240 nan 0.000 0.493 7 A N 1.222 123.987 122.820 -0.092 0.000 1.902 7 A HA 0.081 4.400 4.320 -0.000 0.000 0.217 7 A C 2.573 180.150 177.584 -0.012 0.000 1.181 7 A CA 1.537 53.544 52.037 -0.050 0.000 0.623 7 A CB -0.998 17.968 19.000 -0.056 0.000 0.818 7 A HN 0.419 nan 8.150 nan 0.000 0.443 8 V N 0.154 120.048 119.914 -0.035 0.000 2.283 8 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 8 V C 2.423 178.521 176.094 0.007 0.000 1.039 8 V CA 1.842 64.136 62.300 -0.010 0.000 1.016 8 V CB -0.691 31.074 31.823 -0.097 0.000 0.650 8 V HN 0.562 nan 8.190 nan 0.000 0.449 9 I N 0.893 121.436 120.570 -0.045 0.000 2.151 9 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 9 I C 2.323 178.463 176.117 0.039 0.000 1.080 9 I CA 1.732 63.018 61.300 -0.024 0.000 1.339 9 I CB -0.547 37.425 38.000 -0.046 0.000 1.039 9 I HN 0.380 nan 8.210 nan 0.000 0.409 10 N N 0.663 119.377 118.700 0.024 0.000 2.244 10 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 10 N C 1.589 177.135 175.510 0.058 0.000 1.016 10 N CA 0.927 53.993 53.050 0.027 0.000 0.866 10 N CB -0.732 37.757 38.487 0.002 0.000 0.980 10 N HN 0.420 nan 8.380 nan 0.000 0.430 11 N N -0.039 118.722 118.700 0.102 0.000 2.309 11 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 11 N C 0.937 176.516 175.510 0.114 0.000 1.018 11 N CA 0.876 53.992 53.050 0.111 0.000 0.876 11 N CB 0.041 38.619 38.487 0.151 0.000 0.972 11 N HN 0.217 nan 8.380 nan 0.000 0.434 12 Y N 0.815 121.106 120.300 -0.015 0.000 2.301 12 Y HA 0.020 4.570 4.550 -0.000 0.000 0.295 12 Y C 2.151 178.037 175.900 -0.024 0.000 1.119 12 Y CA 0.629 58.722 58.100 -0.012 0.000 1.162 12 Y CB -0.632 37.823 38.460 -0.007 0.000 1.046 12 Y HN 0.044 nan 8.280 nan 0.000 0.538 13 D N 0.096 120.567 120.400 0.119 0.000 2.149 13 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 13 D C 2.089 178.394 176.300 0.008 0.000 1.001 13 D CA 1.935 55.955 54.000 0.034 0.000 0.849 13 D CB -0.142 40.664 40.800 0.011 0.000 0.939 13 D HN 0.189 nan 8.370 nan 0.000 0.449 14 V N -1.714 118.203 119.914 0.005 0.000 2.759 14 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 14 V C 1.669 177.748 176.094 -0.025 0.000 1.080 14 V CA 1.528 63.820 62.300 -0.012 0.000 1.101 14 V CB -0.845 30.970 31.823 -0.013 0.000 0.698 14 V HN 0.218 nan 8.190 nan 0.000 0.477 15 Q N 1.156 120.931 119.800 -0.041 0.000 2.360 15 Q HA 0.340 4.680 4.340 -0.000 0.000 0.202 15 Q C 1.595 177.580 176.000 -0.024 0.000 0.915 15 Q CA 0.407 56.177 55.803 -0.056 0.000 0.943 15 Q CB 0.368 29.030 28.738 -0.127 0.000 1.064 15 Q HN 0.846 nan 8.270 nan 0.000 0.511 16 G N 2.292 111.088 108.800 -0.007 0.000 2.341 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 16 G C -0.327 174.595 174.900 0.037 0.000 1.021 16 G CA 0.469 45.571 45.100 0.003 0.000 0.905 16 G HN 0.198 nan 8.290 nan 0.000 0.508 17 K N -0.585 119.858 120.400 0.072 0.000 2.159 17 K HA 0.472 4.791 4.320 -0.000 0.000 0.266 17 K C 0.186 176.928 176.600 0.236 0.000 0.975 17 K CA -0.867 55.526 56.287 0.176 0.000 0.865 17 K CB 0.979 33.567 32.500 0.146 0.000 1.087 17 K HN 0.196 nan 8.250 nan 0.000 0.446 18 Y N 1.648 122.030 120.300 0.137 0.000 2.550 18 Y HA -0.054 4.496 4.550 0.000 0.000 0.343 18 Y C 0.777 176.765 175.900 0.147 0.000 1.245 18 Y CA 0.039 58.204 58.100 0.108 0.000 1.462 18 Y CB 0.308 38.807 38.460 0.065 0.000 1.340 18 Y HN 0.299 nan 8.280 nan 0.000 0.604 19 L N 3.831 125.154 121.223 0.167 0.000 2.455 19 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 19 L C -0.030 176.884 176.870 0.073 0.000 1.174 19 L CA -0.290 54.518 54.840 -0.053 0.000 0.869 19 L CB 0.051 42.023 42.059 -0.144 0.000 1.130 19 L HN 0.699 nan 8.230 nan 0.000 0.474 20 D N 1.680 122.139 120.400 0.099 0.000 2.616 20 D HA 0.286 4.926 4.640 -0.000 0.000 0.260 20 D C 1.132 177.476 176.300 0.075 0.000 1.158 20 D CA -0.292 53.788 54.000 0.133 0.000 1.085 20 D CB 0.542 41.473 40.800 0.217 0.000 1.222 20 D HN 0.371 nan 8.370 nan 0.000 0.626 21 G N -0.710 108.136 108.800 0.077 0.000 2.440 21 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 21 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 21 G C 1.424 176.360 174.900 0.060 0.000 1.154 21 G CA 1.478 46.612 45.100 0.057 0.000 0.767 21 G HN 0.625 nan 8.290 nan 0.000 0.552 22 A N 1.150 124.024 122.820 0.090 0.000 1.902 22 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 22 A C 2.839 180.470 177.584 0.078 0.000 1.181 22 A CA 2.262 54.358 52.037 0.098 0.000 0.623 22 A CB -0.839 18.243 19.000 0.137 0.000 0.818 22 A HN 0.786 nan 8.150 nan 0.000 0.443 23 A N -0.112 122.735 122.820 0.045 0.000 1.858 23 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 23 A C 2.151 179.690 177.584 -0.076 0.000 1.190 23 A CA 1.549 53.502 52.037 -0.139 0.000 0.617 23 A CB -0.718 17.931 19.000 -0.586 0.000 0.827 23 A HN 0.468 nan 8.150 nan 0.000 0.443 24 L N -0.582 120.620 121.223 -0.036 0.000 2.127 24 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 24 L C 1.944 178.845 176.870 0.052 0.000 1.089 24 L CA 1.432 56.282 54.840 0.016 0.000 0.757 24 L CB -0.672 41.402 42.059 0.026 0.000 0.899 24 L HN 0.347 nan 8.230 nan 0.000 0.434 25 D N -0.043 120.384 120.400 0.046 0.000 2.123 25 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 25 D C 2.201 178.539 176.300 0.063 0.000 0.976 25 D CA 0.928 54.962 54.000 0.057 0.000 0.831 25 D CB 0.040 40.870 40.800 0.051 0.000 0.974 25 D HN 0.166 nan 8.370 nan 0.000 0.469 26 K N 0.249 120.679 120.400 0.049 0.000 2.032 26 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 26 K C 2.258 178.889 176.600 0.052 0.000 1.048 26 K CA 0.744 57.058 56.287 0.045 0.000 0.927 26 K CB -0.254 32.262 32.500 0.027 0.000 0.712 26 K HN 0.168 nan 8.250 nan 0.000 0.441 27 L N 0.879 122.131 121.223 0.048 0.000 2.083 27 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 27 L C 2.578 179.566 176.870 0.196 0.000 1.083 27 L CA 1.190 56.061 54.840 0.051 0.000 0.752 27 L CB -0.350 41.773 42.059 0.107 0.000 0.899 27 L HN 0.178 nan 8.230 nan 0.000 0.433 28 K N 0.403 120.952 120.400 0.249 0.000 2.032 28 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 28 K C 2.161 178.871 176.600 0.183 0.000 1.048 28 K CA 1.415 57.865 56.287 0.270 0.000 0.927 28 K CB -0.156 32.437 32.500 0.154 0.000 0.712 28 K HN 0.270 nan 8.250 nan 0.000 0.441 29 A N 0.026 122.917 122.820 0.118 0.000 2.024 29 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 29 A C 1.988 179.613 177.584 0.068 0.000 1.164 29 A CA 1.488 53.574 52.037 0.080 0.000 0.643 29 A CB -0.697 18.346 19.000 0.071 0.000 0.806 29 A HN 0.600 nan 8.150 nan 0.000 0.451 30 Y N -1.169 119.105 120.300 -0.043 0.000 2.176 30 Y HA -0.043 4.507 4.550 0.000 0.000 0.291 30 Y C 1.936 177.788 175.900 -0.079 0.000 1.122 30 Y CA 1.542 59.571 58.100 -0.118 0.000 1.128 30 Y CB -0.453 37.846 38.460 -0.268 0.000 1.005 30 Y HN 0.257 nan 8.280 nan 0.000 0.509 31 F N -0.568 119.379 119.950 -0.005 0.000 2.161 31 F HA -0.254 4.274 4.527 0.001 0.000 0.300 31 F C 2.671 178.385 175.800 -0.143 0.000 1.089 31 F CA 1.834 59.792 58.000 -0.071 0.000 1.282 31 F CB -0.748 38.276 39.000 0.039 0.000 1.010 31 F HN 0.030 nan 8.300 nan 0.000 0.485 32 T N -1.188 113.421 114.554 0.092 0.000 2.962 32 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 32 T C 1.866 176.541 174.700 -0.042 0.000 1.088 32 T CA 1.728 63.846 62.100 0.030 0.000 1.127 32 T CB -0.349 68.543 68.868 0.041 0.000 0.883 32 T HN 0.405 nan 8.240 nan 0.000 0.493 33 T N -2.272 112.203 114.554 -0.131 0.000 3.086 33 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 33 T C 2.032 176.600 174.700 -0.219 0.000 1.074 33 T CA 0.639 62.648 62.100 -0.151 0.000 0.988 33 T CB 0.028 68.813 68.868 -0.139 0.000 0.988 33 T HN 0.236 nan 8.240 nan 0.000 0.530 34 G N 1.729 110.358 108.800 -0.286 0.000 2.421 34 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.216 34 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.216 34 G C 1.827 176.673 174.900 -0.089 0.000 1.171 34 G CA 0.681 45.624 45.100 -0.261 0.000 0.775 34 G HN 0.685 nan 8.290 nan 0.000 0.543 35 A N 0.010 122.804 122.820 -0.043 0.000 1.940 35 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 35 A C 2.586 180.164 177.584 -0.010 0.000 1.176 35 A CA 1.824 53.854 52.037 -0.011 0.000 0.631 35 A CB -0.589 18.409 19.000 -0.003 0.000 0.814 35 A HN 0.271 nan 8.150 nan 0.000 0.446 36 V N -0.125 119.777 119.914 -0.020 0.000 2.427 36 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 36 V C 2.623 178.719 176.094 0.004 0.000 1.051 36 V CA 2.107 64.403 62.300 -0.006 0.000 1.048 36 V CB -0.759 31.059 31.823 -0.008 0.000 0.666 36 V HN 0.540 nan 8.190 nan 0.000 0.456 37 R N -0.579 119.915 120.500 -0.010 0.000 2.081 37 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 37 R C 2.247 178.562 176.300 0.025 0.000 1.131 37 R CA 1.472 57.580 56.100 0.013 0.000 0.960 37 R CB -0.616 29.684 30.300 0.001 0.000 0.856 37 R HN 0.382 nan 8.270 nan 0.000 0.436 38 V N 1.168 121.094 119.914 0.019 0.000 2.261 38 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 38 V C 2.331 178.440 176.094 0.026 0.000 1.047 38 V CA 1.818 64.134 62.300 0.027 0.000 1.015 38 V CB -0.484 31.354 31.823 0.026 0.000 0.642 38 V HN 0.321 nan 8.190 nan 0.000 0.446 39 R N 0.187 120.700 120.500 0.022 0.000 2.103 39 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 39 R C 2.392 178.709 176.300 0.029 0.000 1.142 39 R CA 1.597 57.711 56.100 0.022 0.000 0.960 39 R CB -0.677 29.634 30.300 0.018 0.000 0.858 39 R HN 0.551 nan 8.270 nan 0.000 0.439 40 A N 1.178 124.019 122.820 0.035 0.000 1.933 40 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 40 A C 2.358 179.972 177.584 0.050 0.000 1.175 40 A CA 1.576 53.641 52.037 0.047 0.000 0.628 40 A CB -0.531 18.506 19.000 0.061 0.000 0.814 40 A HN 0.405 nan 8.150 nan 0.000 0.444 41 A N -0.298 122.548 122.820 0.043 0.000 1.969 41 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 41 A C 2.409 180.011 177.584 0.031 0.000 1.169 41 A CA 1.773 53.832 52.037 0.037 0.000 0.635 41 A CB -0.761 18.261 19.000 0.036 0.000 0.810 41 A HN 0.972 nan 8.150 nan 0.000 0.445 42 A N -0.613 122.224 122.820 0.030 0.000 1.968 42 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 42 A C 2.161 179.760 177.584 0.025 0.000 1.169 42 A CA 1.487 53.539 52.037 0.025 0.000 0.638 42 A CB -0.633 18.380 19.000 0.022 0.000 0.812 42 A HN 0.319 nan 8.150 nan 0.000 0.446 43 V N 0.248 120.180 119.914 0.029 0.000 2.270 43 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 43 V C 2.407 178.521 176.094 0.034 0.000 1.043 43 V CA 1.950 64.268 62.300 0.030 0.000 1.014 43 V CB -0.698 31.144 31.823 0.032 0.000 0.645 43 V HN 0.559 nan 8.190 nan 0.000 0.447 44 I N 1.092 121.689 120.570 0.045 0.000 2.127 44 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 44 I C 2.801 178.939 176.117 0.036 0.000 1.075 44 I CA 1.951 63.283 61.300 0.055 0.000 1.334 44 I CB -0.597 37.451 38.000 0.080 0.000 1.040 44 I HN 0.490 nan 8.210 nan 0.000 0.405 45 S N 0.850 116.563 115.700 0.022 0.000 2.359 45 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 45 S C 2.068 176.676 174.600 0.014 0.000 1.039 45 S CA 1.736 59.942 58.200 0.010 0.000 1.042 45 S CB -1.156 62.048 63.200 0.006 0.000 0.915 45 S HN 0.576 nan 8.310 nan 0.000 0.439 46 S N 1.800 117.510 115.700 0.017 0.000 2.515 46 S HA 0.099 4.569 4.470 -0.000 0.000 0.231 46 S C 1.254 175.865 174.600 0.018 0.000 0.987 46 S CA 0.540 58.749 58.200 0.016 0.000 0.936 46 S CB -0.499 62.711 63.200 0.016 0.000 0.766 46 S HN 0.624 nan 8.310 nan 0.000 0.528 47 N N 0.602 119.315 118.700 0.022 0.000 2.171 47 N HA 0.354 5.094 4.740 -0.000 0.000 0.212 47 N C 1.686 177.213 175.510 0.028 0.000 1.184 47 N CA 0.653 53.717 53.050 0.023 0.000 0.888 47 N CB 0.404 38.906 38.487 0.024 0.000 1.038 47 N HN 0.427 nan 8.380 nan 0.000 0.517 48 A N 1.358 124.195 122.820 0.029 0.000 1.883 48 A HA -0.345 3.974 4.320 -0.000 0.000 0.232 48 A C 2.347 179.950 177.584 0.031 0.000 1.671 48 A CA 2.910 54.967 52.037 0.032 0.000 0.748 48 A CB -1.531 17.480 19.000 0.018 0.000 0.850 48 A HN 0.320 nan 8.150 nan 0.000 0.488 49 T N -1.904 112.664 114.554 0.023 0.000 2.788 49 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 49 T C 1.865 176.582 174.700 0.027 0.000 1.044 49 T CA 2.417 64.531 62.100 0.023 0.000 1.139 49 T CB -0.607 68.272 68.868 0.018 0.000 0.867 49 T HN 0.604 nan 8.240 nan 0.000 0.454 50 T N 1.435 116.004 114.554 0.026 0.000 2.867 50 T HA 0.101 4.450 4.350 -0.000 0.000 0.268 50 T C 1.818 176.533 174.700 0.026 0.000 1.057 50 T CA 1.011 63.126 62.100 0.026 0.000 1.136 50 T CB -0.225 68.656 68.868 0.022 0.000 0.874 50 T HN 0.377 nan 8.240 nan 0.000 0.466 51 I N 0.492 121.079 120.570 0.028 0.000 2.286 51 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 51 I C 2.122 178.257 176.117 0.030 0.000 1.104 51 I CA 1.093 62.408 61.300 0.025 0.000 1.397 51 I CB -0.283 37.739 38.000 0.036 0.000 1.072 51 I HN 0.197 nan 8.210 nan 0.000 0.417 52 I N 0.498 121.092 120.570 0.041 0.000 2.142 52 I HA -0.323 3.846 4.170 -0.000 0.000 0.240 52 I C 2.619 178.754 176.117 0.030 0.000 1.078 52 I CA 1.407 62.732 61.300 0.041 0.000 1.343 52 I CB -0.505 37.519 38.000 0.040 0.000 1.046 52 I HN 0.169 nan 8.210 nan 0.000 0.405 53 K N 1.234 121.655 120.400 0.035 0.000 2.044 53 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 53 K C 1.975 178.599 176.600 0.040 0.000 1.049 53 K CA 2.057 58.368 56.287 0.041 0.000 0.927 53 K CB -0.083 32.444 32.500 0.045 0.000 0.713 53 K HN 0.363 nan 8.250 nan 0.000 0.443 54 E N -0.531 119.689 120.200 0.034 0.000 2.152 54 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 54 E C 1.881 178.496 176.600 0.025 0.000 0.983 54 E CA 0.782 57.202 56.400 0.034 0.000 0.818 54 E CB -0.006 29.707 29.700 0.023 0.000 0.758 54 E HN 0.437 nan 8.360 nan 0.000 0.467 55 A N 1.313 124.141 122.820 0.012 0.000 1.930 55 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 55 A C 2.343 179.927 177.584 -0.000 0.000 1.175 55 A CA 1.493 53.531 52.037 0.002 0.000 0.627 55 A CB -0.496 18.506 19.000 0.003 0.000 0.815 55 A HN 0.286 nan 8.150 nan 0.000 0.443 56 A N -0.058 122.757 122.820 -0.008 0.000 1.898 56 A HA 0.202 4.521 4.320 -0.000 0.000 0.216 56 A C 2.488 180.048 177.584 -0.040 0.000 1.181 56 A CA 1.921 53.929 52.037 -0.048 0.000 0.620 56 A CB -1.001 17.953 19.000 -0.077 0.000 0.819 56 A HN 1.037 nan 8.150 nan 0.000 0.442 57 A N -0.551 122.276 122.820 0.011 0.000 1.972 57 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 57 A C 2.063 179.741 177.584 0.156 0.000 1.169 57 A CA 2.327 54.426 52.037 0.102 0.000 0.635 57 A CB -0.301 18.806 19.000 0.179 0.000 0.810 57 A HN 0.404 nan 8.150 nan 0.000 0.446 58 K N -0.947 119.503 120.400 0.083 0.000 2.262 58 K HA 0.296 4.616 4.320 -0.000 0.000 0.200 58 K C 1.299 177.929 176.600 0.051 0.000 1.049 58 K CA 1.256 57.585 56.287 0.070 0.000 0.979 58 K CB -0.087 32.434 32.500 0.035 0.000 0.773 58 K HN 0.320 nan 8.250 nan 0.000 0.474 59 A N -1.071 121.764 122.820 0.025 0.000 2.498 59 A HA 0.357 4.677 4.320 -0.000 0.000 0.238 59 A C 1.188 178.765 177.584 -0.012 0.000 1.225 59 A CA -0.216 51.825 52.037 0.006 0.000 0.978 59 A CB 0.306 19.303 19.000 -0.005 0.000 1.142 59 A HN 0.168 nan 8.150 nan 0.000 0.552 60 L N -0.354 120.848 121.223 -0.035 0.000 2.920 60 L HA 0.389 4.729 4.340 -0.000 0.000 0.168 60 L C 1.161 177.977 176.870 -0.091 0.000 1.141 60 L CA -0.072 54.724 54.840 -0.074 0.000 0.859 60 L CB -0.523 41.461 42.059 -0.124 0.000 1.398 60 L HN 0.437 nan 8.230 nan 0.000 0.517 61 I N -1.844 118.623 120.570 -0.171 0.000 3.437 61 I HA 0.015 4.185 4.170 -0.000 0.000 0.274 61 I C -0.160 175.825 176.117 -0.219 0.000 1.215 61 I CA -0.378 60.761 61.300 -0.267 0.000 1.215 61 I CB 0.032 37.764 38.000 -0.447 0.000 1.441 61 I HN 0.434 nan 8.210 nan 0.000 0.677 62 Y N -0.212 120.123 120.300 0.059 0.000 3.477 62 Y HA -0.199 4.351 4.550 0.000 0.000 0.216 62 Y C 0.415 176.331 175.900 0.028 0.000 1.296 62 Y CA 0.593 58.718 58.100 0.041 0.000 1.535 62 Y CB -2.007 36.472 38.460 0.031 0.000 1.482 62 Y HN 0.803 nan 8.280 nan 0.000 0.597 63 S N -1.350 114.417 115.700 0.111 0.000 2.688 63 S HA 0.413 4.882 4.470 -0.000 0.000 0.275 63 S C 0.463 175.089 174.600 0.042 0.000 1.175 63 S CA -0.413 57.829 58.200 0.069 0.000 0.818 63 S CB 1.217 64.444 63.200 0.044 0.000 1.157 63 S HN 0.104 nan 8.310 nan 0.000 0.482 64 D N 1.293 121.707 120.400 0.024 0.000 2.219 64 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 64 D C 1.831 178.135 176.300 0.008 0.000 0.970 64 D CA 0.768 54.773 54.000 0.007 0.000 0.851 64 D CB -0.175 40.624 40.800 -0.001 0.000 0.943 64 D HN 0.384 nan 8.370 nan 0.000 0.488 65 L N 0.676 121.905 121.223 0.009 0.000 2.042 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 65 L C 2.174 179.068 176.870 0.041 0.000 1.076 65 L CA 1.649 56.493 54.840 0.007 0.000 0.749 65 L CB -0.558 41.489 42.059 -0.020 0.000 0.893 65 L HN 0.172 nan 8.230 nan 0.000 0.432 66 T N -3.434 111.155 114.554 0.058 0.000 3.129 66 T HA 0.096 4.445 4.350 -0.000 0.000 0.251 66 T C 0.932 175.735 174.700 0.172 0.000 1.117 66 T CA -0.135 62.045 62.100 0.135 0.000 1.034 66 T CB -0.029 68.916 68.868 0.128 0.000 0.968 66 T HN 0.171 nan 8.240 nan 0.000 0.526 67 R N 1.615 122.151 120.500 0.061 0.000 2.549 67 R HA 0.430 4.769 4.340 -0.000 0.000 0.267 67 R C -2.801 173.323 176.300 -0.293 0.000 1.045 67 R CA -2.509 53.554 56.100 -0.061 0.000 1.115 67 R CB 0.080 30.343 30.300 -0.061 0.000 1.121 67 R HN 0.043 nan 8.270 nan 0.000 0.543 68 P HA -0.111 nan 4.420 nan 0.000 0.261 68 P C 0.464 177.551 177.300 -0.355 0.000 1.173 68 P CA 1.366 63.903 63.100 -0.938 0.000 0.760 68 P CB 0.405 31.697 31.700 -0.680 0.000 0.783 69 G N 1.696 110.373 108.800 -0.204 0.000 2.241 69 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.244 69 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.244 69 G C 0.601 175.491 174.900 -0.017 0.000 0.998 69 G CA -0.123 44.936 45.100 -0.068 0.000 0.621 69 G HN 0.891 nan 8.290 nan 0.000 0.519 73 Y N 3.726 124.044 120.300 0.030 0.000 2.346 73 Y HA 0.600 5.150 4.550 -0.001 0.000 0.330 73 Y C 0.461 176.388 175.900 0.046 0.000 1.178 73 Y CA 1.634 59.762 58.100 0.046 0.000 1.331 73 Y CB 0.682 39.157 38.460 0.025 0.000 1.253 73 Y HN 0.636 nan 8.280 nan 0.000 0.529 74 T N 0.734 114.812 114.554 -0.793 0.000 0.542 74 T HA -0.186 4.164 4.350 -0.000 0.000 0.774 74 T C 0.529 175.105 174.700 -0.207 0.000 0.992 74 T CA 0.138 61.898 62.100 -0.568 0.000 4.076 74 T CB -1.912 66.722 68.868 -0.390 0.000 2.302 74 T HN 1.321 nan 8.240 nan 0.000 0.398 75 T N 0.287 114.734 114.554 -0.178 0.000 2.833 75 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 75 T C 1.864 176.543 174.700 -0.034 0.000 1.054 75 T CA 1.550 63.590 62.100 -0.100 0.000 1.135 75 T CB -0.290 68.508 68.868 -0.117 0.000 0.869 75 T HN 0.957 nan 8.240 nan 0.000 0.466 76 R N 1.060 121.526 120.500 -0.056 0.000 2.094 76 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 76 R C 2.790 179.089 176.300 -0.002 0.000 1.137 76 R CA 1.607 57.690 56.100 -0.029 0.000 0.943 76 R CB -0.156 30.119 30.300 -0.041 0.000 0.850 76 R HN 0.376 nan 8.270 nan 0.000 0.433 77 R N -1.377 119.120 120.500 -0.005 0.000 2.119 77 R HA -0.097 4.243 4.340 -0.000 0.000 0.222 77 R C 2.133 178.451 176.300 0.030 0.000 1.088 77 R CA 1.200 57.303 56.100 0.005 0.000 0.984 77 R CB -0.264 30.035 30.300 -0.003 0.000 0.884 77 R HN 0.353 nan 8.270 nan 0.000 0.447 78 Y N 0.923 121.184 120.300 -0.065 0.000 2.181 78 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 78 Y C 2.271 178.137 175.900 -0.056 0.000 1.146 78 Y CA 1.519 59.585 58.100 -0.057 0.000 1.164 78 Y CB -0.056 38.366 38.460 -0.063 0.000 0.982 78 Y HN 0.074 nan 8.280 nan 0.000 0.515 79 A N 0.247 123.190 122.820 0.206 0.000 1.933 79 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 79 A C 2.328 179.920 177.584 0.013 0.000 1.175 79 A CA 1.711 53.809 52.037 0.103 0.000 0.628 79 A CB -1.374 17.652 19.000 0.044 0.000 0.814 79 A HN 0.586 nan 8.150 nan 0.000 0.444 80 A N -1.276 121.542 122.820 -0.003 0.000 1.930 80 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 80 A C 2.375 179.922 177.584 -0.060 0.000 1.175 80 A CA 1.594 53.613 52.037 -0.031 0.000 0.627 80 A CB -1.293 17.701 19.000 -0.009 0.000 0.815 80 A HN 0.771 nan 8.150 nan 0.000 0.443 81 C N 0.212 119.467 119.300 -0.074 0.000 2.466 81 C HA -0.000 4.460 4.460 -0.000 0.000 0.278 81 C C 2.608 177.538 174.990 -0.100 0.000 1.288 81 C CA 0.934 59.892 59.018 -0.100 0.000 1.722 81 C CB -1.239 26.398 27.740 -0.173 0.000 2.017 81 C HN 0.685 nan 8.230 nan 0.000 0.488 82 I N 0.095 120.594 120.570 -0.118 0.000 2.761 82 I HA 0.003 4.173 4.170 -0.000 0.000 0.261 82 I C 2.566 178.618 176.117 -0.108 0.000 1.198 82 I CA 1.340 62.590 61.300 -0.084 0.000 1.482 82 I CB -0.777 37.199 38.000 -0.039 0.000 1.100 82 I HN 0.340 nan 8.210 nan 0.000 0.445 83 R N 1.451 121.858 120.500 -0.154 0.000 2.073 83 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 83 R C 1.742 177.727 176.300 -0.525 0.000 1.134 83 R CA 2.416 58.331 56.100 -0.308 0.000 0.952 83 R CB -0.336 29.796 30.300 -0.280 0.000 0.850 83 R HN 0.333 nan 8.270 nan 0.000 0.433 84 D N 0.360 120.547 120.400 -0.355 0.000 2.092 84 D HA -0.187 4.452 4.640 -0.000 0.000 0.193 84 D C 2.027 178.126 176.300 -0.334 0.000 0.994 84 D CA 1.532 55.321 54.000 -0.352 0.000 0.828 84 D CB -0.154 40.611 40.800 -0.059 0.000 0.963 84 D HN 0.204 nan 8.370 nan 0.000 0.450 85 M N 0.371 119.953 119.600 -0.030 0.000 2.089 85 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 85 M C 1.931 178.295 176.300 0.106 0.000 1.071 85 M CA 1.455 56.868 55.300 0.189 0.000 1.096 85 M CB -0.951 31.724 32.600 0.126 0.000 1.330 85 M HN 0.044 nan 8.290 nan 0.000 0.403 86 D N -0.465 119.906 120.400 -0.048 0.000 2.149 86 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 86 D C 1.716 178.032 176.300 0.027 0.000 0.990 86 D CA 1.379 55.358 54.000 -0.035 0.000 0.839 86 D CB -0.036 40.700 40.800 -0.106 0.000 0.948 86 D HN 0.268 nan 8.370 nan 0.000 0.460 87 Y N 0.000 120.259 120.300 -0.069 0.000 2.070 87 Y HA -0.164 4.386 4.550 0.000 0.000 0.280 87 Y C 2.347 178.295 175.900 0.080 0.000 1.148 87 Y CA 0.991 59.078 58.100 -0.022 0.000 1.125 87 Y CB -1.331 37.002 38.460 -0.212 0.000 0.975 87 Y HN 0.090 nan 8.280 nan 0.000 0.492 88 F N -0.904 119.235 119.950 0.314 0.000 2.043 88 F HA -0.295 4.231 4.527 -0.002 0.000 0.297 88 F C 2.421 178.280 175.800 0.100 0.000 1.121 88 F CA 0.983 59.097 58.000 0.189 0.000 1.199 88 F CB -0.962 38.147 39.000 0.181 0.000 0.968 88 F HN 0.064 nan 8.300 nan 0.000 0.478 89 L N 0.874 122.296 121.223 0.332 0.000 2.013 89 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 89 L C 2.482 179.359 176.870 0.012 0.000 1.073 89 L CA 1.867 56.841 54.840 0.224 0.000 0.753 89 L CB -0.769 41.423 42.059 0.222 0.000 0.890 89 L HN 0.052 nan 8.230 nan 0.000 0.432 90 R N -2.206 118.261 120.500 -0.056 0.000 2.075 90 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 90 R C 2.314 178.192 176.300 -0.704 0.000 1.126 90 R CA 1.870 57.751 56.100 -0.365 0.000 0.963 90 R CB -0.557 29.532 30.300 -0.352 0.000 0.858 90 R HN 0.434 nan 8.270 nan 0.000 0.435 91 Y N 0.079 120.166 120.300 -0.355 0.000 2.220 91 Y HA -0.026 4.526 4.550 0.002 0.000 0.291 91 Y C 2.437 178.222 175.900 -0.193 0.000 1.129 91 Y CA 1.250 59.215 58.100 -0.226 0.000 1.161 91 Y CB -0.293 38.169 38.460 0.003 0.000 0.997 91 Y HN 0.254 nan 8.280 nan 0.000 0.522 92 A N -0.437 122.332 122.820 -0.084 0.000 1.940 92 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 92 A C 2.221 179.665 177.584 -0.233 0.000 1.176 92 A CA 2.344 54.224 52.037 -0.263 0.000 0.631 92 A CB -1.202 17.328 19.000 -0.782 0.000 0.814 92 A HN 0.431 nan 8.150 nan 0.000 0.446 93 T N -1.024 113.400 114.554 -0.217 0.000 2.821 93 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 93 T C 1.710 176.352 174.700 -0.095 0.000 1.046 93 T CA 1.575 63.586 62.100 -0.148 0.000 1.139 93 T CB -0.419 68.353 68.868 -0.161 0.000 0.871 93 T HN 0.538 nan 8.240 nan 0.000 0.454 94 Y N 1.872 122.091 120.300 -0.136 0.000 2.114 94 Y HA 0.041 4.590 4.550 -0.001 0.000 0.284 94 Y C 2.855 178.619 175.900 -0.227 0.000 1.143 94 Y CA 0.073 58.080 58.100 -0.154 0.000 1.135 94 Y CB -1.534 36.836 38.460 -0.149 0.000 0.980 94 Y HN 0.195 nan 8.280 nan 0.000 0.499 95 A N 0.318 123.050 122.820 -0.146 0.000 1.892 95 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 95 A C 2.442 179.482 177.584 -0.907 0.000 1.188 95 A CA 2.197 53.928 52.037 -0.510 0.000 0.631 95 A CB -0.894 17.752 19.000 -0.590 0.000 0.822 95 A HN 0.484 nan 8.150 nan 0.000 0.447 96 M N -0.473 118.656 119.600 -0.785 0.000 2.159 96 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 96 M C 1.960 178.180 176.300 -0.134 0.000 1.063 96 M CA 1.682 56.707 55.300 -0.459 0.000 1.110 96 M CB -0.600 31.974 32.600 -0.043 0.000 1.374 96 M HN 0.446 nan 8.290 nan 0.000 0.411 97 L N 0.379 121.555 121.223 -0.078 0.000 2.017 97 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 97 L C 2.709 179.613 176.870 0.057 0.000 1.073 97 L CA 1.316 56.172 54.840 0.026 0.000 0.745 97 L CB -0.866 41.220 42.059 0.044 0.000 0.894 97 L HN 0.381 nan 8.230 nan 0.000 0.432 98 A N -0.438 122.344 122.820 -0.063 0.000 2.067 98 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 98 A C 1.751 179.257 177.584 -0.130 0.000 1.158 98 A CA 0.985 52.949 52.037 -0.123 0.000 0.661 98 A CB -0.746 18.156 19.000 -0.163 0.000 0.801 98 A HN 0.557 nan 8.150 nan 0.000 0.452 99 G N -0.952 107.821 108.800 -0.045 0.000 2.249 99 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 99 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 99 G C -0.260 174.667 174.900 0.046 0.000 1.036 99 G CA 0.711 45.877 45.100 0.111 0.000 0.824 99 G HN 0.759 nan 8.290 nan 0.000 0.504 100 D N -1.545 118.806 120.400 -0.081 0.000 2.937 100 D HA 0.497 5.137 4.640 -0.000 0.000 0.215 100 D C -1.525 174.710 176.300 -0.108 0.000 1.274 100 D CA -1.138 52.837 54.000 -0.041 0.000 0.869 100 D CB 1.841 42.581 40.800 -0.100 0.000 1.675 100 D HN -0.104 nan 8.370 nan 0.000 0.538 101 P HA -0.018 nan 4.420 nan 0.000 0.249 101 P C 1.035 178.155 177.300 -0.300 0.000 1.229 101 P CA 0.272 63.167 63.100 -0.342 0.000 0.788 101 P CB 0.226 31.343 31.700 -0.973 0.000 1.072 102 S N 0.494 116.102 115.700 -0.155 0.000 2.387 102 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 102 S C 2.007 176.575 174.600 -0.053 0.000 1.035 102 S CA 0.898 59.052 58.200 -0.077 0.000 1.014 102 S CB -1.709 61.459 63.200 -0.054 0.000 0.836 102 S HN 0.138 nan 8.310 nan 0.000 0.466 103 I N 1.183 121.720 120.570 -0.055 0.000 2.361 103 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 103 I C 2.059 178.183 176.117 0.011 0.000 1.133 103 I CA 1.198 62.499 61.300 0.001 0.000 1.413 103 I CB -0.126 37.906 38.000 0.053 0.000 1.073 103 I HN 0.327 nan 8.210 nan 0.000 0.424 104 L N 0.119 121.335 121.223 -0.011 0.000 2.201 104 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 104 L C 1.999 178.895 176.870 0.044 0.000 1.105 104 L CA 0.963 55.815 54.840 0.021 0.000 0.775 104 L CB -0.775 41.324 42.059 0.066 0.000 0.913 104 L HN 0.279 nan 8.230 nan 0.000 0.440 105 D N -0.101 120.337 120.400 0.063 0.000 2.120 105 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 105 D C 2.010 178.309 176.300 -0.002 0.000 0.972 105 D CA 1.014 55.056 54.000 0.070 0.000 0.837 105 D CB 0.175 41.035 40.800 0.100 0.000 0.989 105 D HN 0.352 nan 8.370 nan 0.000 0.469 106 E N 0.471 120.660 120.200 -0.018 0.000 2.072 106 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 106 E C 1.569 178.126 176.600 -0.070 0.000 0.985 106 E CA 0.831 57.210 56.400 -0.035 0.000 0.801 106 E CB 0.311 29.995 29.700 -0.027 0.000 0.750 106 E HN 0.050 nan 8.360 nan 0.000 0.452 107 R N -1.200 119.232 120.500 -0.113 0.000 2.476 107 R HA 0.166 4.506 4.340 -0.000 0.000 0.276 107 R C 1.021 177.088 176.300 -0.387 0.000 0.941 107 R CA -0.057 55.920 56.100 -0.204 0.000 1.088 107 R CB 1.316 31.538 30.300 -0.129 0.000 1.216 107 R HN 0.051 nan 8.270 nan 0.000 0.533 108 V N -0.543 119.187 119.914 -0.308 0.000 3.161 108 V HA 0.027 4.147 4.120 -0.000 0.000 0.221 108 V C 1.570 177.589 176.094 -0.126 0.000 1.296 108 V CA 0.229 62.352 62.300 -0.294 0.000 1.306 108 V CB 0.077 31.733 31.823 -0.277 0.000 1.171 108 V HN 0.051 nan 8.190 nan 0.000 0.513 109 L N 0.654 121.844 121.223 -0.055 0.000 2.179 109 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 109 L C 1.137 177.970 176.870 -0.062 0.000 1.096 109 L CA 0.729 55.549 54.840 -0.033 0.000 0.779 109 L CB -0.404 41.666 42.059 0.018 0.000 0.922 109 L HN 0.344 nan 8.230 nan 0.000 0.443 110 N N 0.898 119.563 118.700 -0.059 0.000 2.417 110 N HA 0.110 4.850 4.740 -0.000 0.000 0.272 110 N C 0.996 176.465 175.510 -0.069 0.000 1.304 110 N CA 1.175 54.193 53.050 -0.054 0.000 0.906 110 N CB 0.369 38.828 38.487 -0.046 0.000 1.135 110 N HN 0.349 nan 8.380 nan 0.000 0.483 111 G N 2.605 111.368 108.800 -0.062 0.000 2.179 111 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 111 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 111 G C 0.759 175.602 174.900 -0.095 0.000 0.977 111 G CA 0.409 45.471 45.100 -0.063 0.000 0.641 111 G HN 0.559 nan 8.290 nan 0.000 0.533 112 L N 0.924 122.061 121.223 -0.143 0.000 2.109 112 L HA 0.311 4.651 4.340 -0.000 0.000 0.207 112 L C 2.599 179.283 176.870 -0.310 0.000 1.086 112 L CA 2.981 57.656 54.840 -0.276 0.000 0.760 112 L CB -0.529 41.344 42.059 -0.309 0.000 0.910 112 L HN 0.377 nan 8.230 nan 0.000 0.437 113 K N -0.357 119.948 120.400 -0.158 0.000 2.044 113 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 113 K C 1.889 178.491 176.600 0.004 0.000 1.049 113 K CA 2.207 58.460 56.287 -0.057 0.000 0.927 113 K CB -0.041 32.441 32.500 -0.030 0.000 0.713 113 K HN 0.464 nan 8.250 nan 0.000 0.443 114 E N -0.820 119.372 120.200 -0.012 0.000 2.112 114 E HA -0.080 4.269 4.350 -0.000 0.000 0.190 114 E C 1.898 178.522 176.600 0.041 0.000 0.979 114 E CA 1.383 57.793 56.400 0.017 0.000 0.814 114 E CB 0.063 29.764 29.700 0.003 0.000 0.762 114 E HN 0.273 nan 8.360 nan 0.000 0.460 115 T N 0.582 115.146 114.554 0.016 0.000 2.720 115 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 115 T C 1.325 176.149 174.700 0.206 0.000 1.037 115 T CA 1.196 63.333 62.100 0.062 0.000 1.144 115 T CB -0.296 68.571 68.868 -0.002 0.000 0.864 115 T HN 0.173 nan 8.240 nan 0.000 0.444 116 Y N 1.932 122.253 120.300 0.035 0.000 2.220 116 Y HA 0.009 4.558 4.550 -0.000 0.000 0.291 116 Y C 2.476 178.393 175.900 0.028 0.000 1.129 116 Y CA -0.032 58.091 58.100 0.039 0.000 1.161 116 Y CB -0.955 37.535 38.460 0.049 0.000 0.997 116 Y HN 0.189 nan 8.280 nan 0.000 0.522 117 N N -0.253 118.557 118.700 0.183 0.000 2.149 117 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 117 N C 1.908 177.465 175.510 0.077 0.000 1.019 117 N CA 1.617 54.727 53.050 0.100 0.000 0.857 117 N CB -0.492 38.036 38.487 0.069 0.000 0.997 117 N HN 0.166 nan 8.380 nan 0.000 0.426 118 S N 0.390 116.140 115.700 0.082 0.000 2.406 118 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 118 S C 1.940 176.576 174.600 0.060 0.000 1.020 118 S CA 0.477 58.714 58.200 0.061 0.000 0.965 118 S CB 0.046 63.279 63.200 0.055 0.000 0.798 118 S HN 0.242 nan 8.310 nan 0.000 0.488 119 L N 0.225 121.495 121.223 0.079 0.000 2.477 119 L HA 0.264 4.603 4.340 -0.000 0.000 0.220 119 L C 1.752 178.643 176.870 0.035 0.000 1.106 119 L CA 0.527 55.403 54.840 0.059 0.000 0.851 119 L CB -0.182 41.922 42.059 0.076 0.000 0.994 119 L HN 0.499 nan 8.230 nan 0.000 0.462 120 G N -0.090 108.732 108.800 0.037 0.000 2.157 120 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 120 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 120 G C 0.246 175.135 174.900 -0.020 0.000 0.982 120 G CA -0.073 45.036 45.100 0.015 0.000 0.650 120 G HN 0.047 nan 8.290 nan 0.000 0.527 121 V N 3.271 123.150 119.914 -0.058 0.000 2.493 121 V HA 0.296 4.416 4.120 -0.000 0.000 0.292 121 V C -1.059 174.941 176.094 -0.157 0.000 1.016 121 V CA -0.472 61.704 62.300 -0.207 0.000 1.097 121 V CB 0.885 32.364 31.823 -0.574 0.000 0.947 121 V HN 0.297 nan 8.190 nan 0.000 0.479 122 P HA 0.203 nan 4.420 nan 0.000 0.269 122 P C 0.831 178.104 177.300 -0.046 0.000 1.252 122 P CA 0.060 63.124 63.100 -0.060 0.000 0.780 122 P CB 0.871 32.541 31.700 -0.051 0.000 0.829 123 I N 3.157 123.739 120.570 0.020 0.000 2.202 123 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 123 I C 2.422 178.560 176.117 0.036 0.000 1.091 123 I CA 1.759 63.105 61.300 0.077 0.000 1.368 123 I CB -0.487 37.573 38.000 0.099 0.000 1.058 123 I HN 0.312 nan 8.210 nan 0.000 0.410 124 A N 0.522 123.351 122.820 0.014 0.000 1.902 124 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 124 A C 2.489 180.069 177.584 -0.006 0.000 1.181 124 A CA 1.882 53.920 52.037 0.002 0.000 0.623 124 A CB -0.903 18.096 19.000 -0.000 0.000 0.818 124 A HN 0.441 nan 8.150 nan 0.000 0.443 125 A N -1.116 121.697 122.820 -0.013 0.000 1.969 125 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 125 A C 2.254 179.826 177.584 -0.021 0.000 1.169 125 A CA 2.168 54.192 52.037 -0.021 0.000 0.635 125 A CB -1.040 17.940 19.000 -0.033 0.000 0.810 125 A HN 0.438 nan 8.150 nan 0.000 0.445 126 T N -0.567 113.980 114.554 -0.013 0.000 2.857 126 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 126 T C 1.860 176.542 174.700 -0.030 0.000 1.048 126 T CA 1.313 63.418 62.100 0.008 0.000 1.139 126 T CB -0.310 68.606 68.868 0.080 0.000 0.874 126 T HN 0.145 nan 8.240 nan 0.000 0.455 127 V N 1.658 121.554 119.914 -0.030 0.000 2.332 127 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 127 V C 2.875 178.948 176.094 -0.036 0.000 1.055 127 V CA 2.057 64.328 62.300 -0.049 0.000 1.038 127 V CB -1.319 30.486 31.823 -0.029 0.000 0.651 127 V HN 0.597 nan 8.190 nan 0.000 0.450 128 G N -0.145 108.641 108.800 -0.023 0.000 2.432 128 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 128 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 128 G C 1.594 176.484 174.900 -0.018 0.000 1.135 128 G CA 0.903 45.992 45.100 -0.019 0.000 0.767 128 G HN 0.599 nan 8.290 nan 0.000 0.550 129 G N 0.777 109.569 108.800 -0.014 0.000 2.422 129 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 129 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 129 G C 1.717 176.627 174.900 0.017 0.000 1.140 129 G CA 0.697 45.799 45.100 0.004 0.000 0.775 129 G HN 0.461 nan 8.290 nan 0.000 0.545 130 I N -0.053 120.509 120.570 -0.013 0.000 2.233 130 I HA -0.104 4.066 4.170 -0.000 0.000 0.243 130 I C 2.741 178.871 176.117 0.023 0.000 1.093 130 I CA 0.766 62.083 61.300 0.029 0.000 1.380 130 I CB -0.124 37.834 38.000 -0.069 0.000 1.067 130 I HN 0.074 nan 8.210 nan 0.000 0.413 131 Q N 0.629 120.421 119.800 -0.014 0.000 2.369 131 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 131 Q C 2.216 178.166 176.000 -0.084 0.000 0.963 131 Q CA 1.254 57.030 55.803 -0.044 0.000 0.894 131 Q CB -0.115 28.608 28.738 -0.024 0.000 0.965 131 Q HN 0.555 nan 8.270 nan 0.000 0.475 132 A N 0.304 123.083 122.820 -0.068 0.000 1.903 132 A HA -0.037 4.282 4.320 -0.000 0.000 0.213 132 A C 2.126 179.642 177.584 -0.114 0.000 1.185 132 A CA 0.626 52.622 52.037 -0.069 0.000 0.628 132 A CB -0.281 18.699 19.000 -0.032 0.000 0.830 132 A HN 0.231 nan 8.150 nan 0.000 0.446 133 M N -0.456 119.067 119.600 -0.127 0.000 2.159 133 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 133 M C 2.265 178.253 176.300 -0.520 0.000 1.063 133 M CA 1.961 57.142 55.300 -0.199 0.000 1.110 133 M CB -0.347 32.226 32.600 -0.045 0.000 1.374 133 M HN 0.484 nan 8.290 nan 0.000 0.411 134 K N 0.711 120.648 120.400 -0.772 0.000 2.009 134 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 134 K C 1.841 178.216 176.600 -0.375 0.000 1.049 134 K CA 1.808 57.576 56.287 -0.864 0.000 0.929 134 K CB -0.155 32.035 32.500 -0.516 0.000 0.714 134 K HN 0.304 nan 8.250 nan 0.000 0.440 135 E N -0.071 119.992 120.200 -0.227 0.000 2.065 135 E HA -0.216 4.133 4.350 -0.000 0.000 0.201 135 E C 1.913 178.447 176.600 -0.110 0.000 1.016 135 E CA 1.942 58.266 56.400 -0.126 0.000 0.818 135 E CB 0.048 29.696 29.700 -0.086 0.000 0.749 135 E HN 0.186 nan 8.360 nan 0.000 0.453 136 V N 0.296 120.139 119.914 -0.119 0.000 2.295 136 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 136 V C 2.424 178.472 176.094 -0.076 0.000 1.049 136 V CA 1.394 63.648 62.300 -0.077 0.000 1.024 136 V CB -0.477 31.312 31.823 -0.057 0.000 0.648 136 V HN 0.179 nan 8.190 nan 0.000 0.447 137 V N 1.183 121.020 119.914 -0.129 0.000 2.282 137 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 137 V C 2.636 178.709 176.094 -0.035 0.000 1.057 137 V CA 2.416 64.671 62.300 -0.076 0.000 1.032 137 V CB -1.370 30.383 31.823 -0.117 0.000 0.645 137 V HN 0.640 nan 8.190 nan 0.000 0.447 138 G N -0.740 108.024 108.800 -0.060 0.000 2.448 138 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 138 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 138 G C 1.513 176.406 174.900 -0.012 0.000 1.127 138 G CA 0.920 46.007 45.100 -0.022 0.000 0.766 138 G HN 0.606 nan 8.290 nan 0.000 0.552 139 G N 0.840 109.628 108.800 -0.019 0.000 2.404 139 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.214 139 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.214 139 G C 1.629 176.529 174.900 -0.000 0.000 1.189 139 G CA 0.641 45.736 45.100 -0.009 0.000 0.789 139 G HN 0.284 nan 8.290 nan 0.000 0.533 140 L N 1.132 122.355 121.223 0.001 0.000 2.046 140 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 140 L C 3.096 179.976 176.870 0.017 0.000 1.077 140 L CA 1.483 56.329 54.840 0.010 0.000 0.747 140 L CB -0.789 41.277 42.059 0.012 0.000 0.896 140 L HN 0.271 nan 8.230 nan 0.000 0.432 141 V N -3.317 116.611 119.914 0.023 0.000 2.951 141 V HA 0.471 4.591 4.120 -0.000 0.000 0.255 141 V C 1.164 177.273 176.094 0.026 0.000 1.088 141 V CA 0.254 62.574 62.300 0.032 0.000 1.109 141 V CB -1.179 30.674 31.823 0.050 0.000 0.724 141 V HN 0.500 nan 8.190 nan 0.000 0.471 142 G N 0.274 109.086 108.800 0.020 0.000 2.781 142 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.683 142 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.683 142 G C -1.227 173.684 174.900 0.019 0.000 1.390 142 G CA -0.284 44.826 45.100 0.016 0.000 0.850 142 G HN 0.321 nan 8.290 nan 0.000 0.557 143 P HA -0.178 nan 4.420 nan 0.000 0.219 143 P C 1.353 178.663 177.300 0.018 0.000 1.161 143 P CA 2.075 65.184 63.100 0.015 0.000 0.909 143 P CB -0.139 31.568 31.700 0.011 0.000 0.793 144 D N -0.965 119.446 120.400 0.018 0.000 2.157 144 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 144 D C 1.756 178.071 176.300 0.026 0.000 1.004 144 D CA 2.198 56.209 54.000 0.018 0.000 0.854 144 D CB -0.685 40.124 40.800 0.016 0.000 0.936 144 D HN 0.237 nan 8.370 nan 0.000 0.446 145 A N -0.836 122.005 122.820 0.034 0.000 2.419 145 A HA 0.585 4.905 4.320 -0.000 0.000 0.233 145 A C 1.903 179.526 177.584 0.065 0.000 1.217 145 A CA 0.769 52.836 52.037 0.051 0.000 0.944 145 A CB 0.150 19.183 19.000 0.054 0.000 1.025 145 A HN 0.147 nan 8.150 nan 0.000 0.524 146 A N 1.335 124.185 122.820 0.049 0.000 1.892 146 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 146 A C 2.032 179.652 177.584 0.061 0.000 1.188 146 A CA 2.354 54.421 52.037 0.049 0.000 0.631 146 A CB -0.410 18.607 19.000 0.028 0.000 0.822 146 A HN 0.474 nan 8.150 nan 0.000 0.447 147 K N -0.363 120.068 120.400 0.050 0.000 2.097 147 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 147 K C 1.881 178.518 176.600 0.061 0.000 1.050 147 K CA 1.816 58.129 56.287 0.044 0.000 0.938 147 K CB -0.162 32.355 32.500 0.029 0.000 0.718 147 K HN 0.344 nan 8.250 nan 0.000 0.442 148 E N 0.169 120.422 120.200 0.087 0.000 2.072 148 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 148 E C 1.720 178.461 176.600 0.235 0.000 0.982 148 E CA 1.393 57.875 56.400 0.136 0.000 0.803 148 E CB -0.353 29.431 29.700 0.140 0.000 0.755 148 E HN 0.384 nan 8.360 nan 0.000 0.453 149 A N -0.090 122.869 122.820 0.232 0.000 1.877 149 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 149 A C 2.434 180.262 177.584 0.407 0.000 1.186 149 A CA 1.925 54.162 52.037 0.334 0.000 0.620 149 A CB -0.910 18.263 19.000 0.288 0.000 0.822 149 A HN 0.269 nan 8.150 nan 0.000 0.443 150 S N 0.123 115.982 115.700 0.265 0.000 2.374 150 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 150 S C 1.888 176.609 174.600 0.202 0.000 1.037 150 S CA 1.699 60.040 58.200 0.236 0.000 1.024 150 S CB -0.796 62.462 63.200 0.096 0.000 0.861 150 S HN 0.744 nan 8.310 nan 0.000 0.456 151 I N -1.528 119.058 120.570 0.026 0.000 2.361 151 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 151 I C 1.719 177.728 176.117 -0.180 0.000 1.133 151 I CA 1.732 62.939 61.300 -0.155 0.000 1.413 151 I CB -0.734 37.039 38.000 -0.378 0.000 1.073 151 I HN 0.244 nan 8.210 nan 0.000 0.424 152 Y N 0.231 120.599 120.300 0.113 0.000 2.475 152 Y HA 0.083 4.633 4.550 -0.001 0.000 0.289 152 Y C 2.160 178.045 175.900 -0.025 0.000 1.121 152 Y CA 0.856 58.969 58.100 0.022 0.000 1.257 152 Y CB -0.473 37.932 38.460 -0.092 0.000 1.026 152 Y HN 0.014 nan 8.280 nan 0.000 0.555 153 F N 0.530 120.592 119.950 0.187 0.000 2.146 153 F HA -0.194 4.333 4.527 0.000 0.000 0.298 153 F C 1.892 177.729 175.800 0.061 0.000 1.096 153 F CA 1.294 59.359 58.000 0.107 0.000 1.275 153 F CB -0.248 38.795 39.000 0.071 0.000 1.008 153 F HN 0.045 nan 8.300 nan 0.000 0.480 154 D N -1.185 119.349 120.400 0.224 0.000 2.178 154 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 154 D C 1.914 178.265 176.300 0.085 0.000 0.974 154 D CA 1.001 55.067 54.000 0.109 0.000 0.841 154 D CB -0.562 40.276 40.800 0.063 0.000 0.953 154 D HN 0.305 nan 8.370 nan 0.000 0.478 155 Y N 1.439 121.741 120.300 0.003 0.000 2.163 155 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 155 Y C 2.329 178.232 175.900 0.006 0.000 1.136 155 Y CA 1.173 59.275 58.100 0.003 0.000 1.147 155 Y CB -0.263 38.218 38.460 0.035 0.000 0.987 155 Y HN -0.127 nan 8.280 nan 0.000 0.509 156 L N -0.564 120.788 121.223 0.214 0.000 2.043 156 L HA -0.310 4.030 4.340 -0.000 0.000 0.212 156 L C 2.439 179.284 176.870 -0.042 0.000 1.075 156 L CA 2.013 56.900 54.840 0.078 0.000 0.752 156 L CB -0.719 41.345 42.059 0.008 0.000 0.891 156 L HN 0.329 nan 8.230 nan 0.000 0.432 157 S N -1.388 114.291 115.700 -0.035 0.000 2.425 157 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 157 S C 1.929 176.489 174.600 -0.068 0.000 1.024 157 S CA 0.768 58.932 58.200 -0.061 0.000 0.951 157 S CB -0.220 62.963 63.200 -0.029 0.000 0.796 157 S HN 0.525 nan 8.310 nan 0.000 0.498 158 S N 1.459 117.105 115.700 -0.090 0.000 2.527 158 S HA 0.206 4.676 4.470 -0.000 0.000 0.222 158 S C 1.882 176.391 174.600 -0.151 0.000 0.985 158 S CA 0.374 58.504 58.200 -0.115 0.000 0.921 158 S CB -0.662 62.458 63.200 -0.133 0.000 0.772 158 S HN 0.552 nan 8.310 nan 0.000 0.529 159 G N 1.799 110.496 108.800 -0.171 0.000 2.448 159 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 159 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 159 G C 1.321 176.172 174.900 -0.082 0.000 1.135 159 G CA 0.498 45.510 45.100 -0.147 0.000 0.784 159 G HN 0.494 nan 8.290 nan 0.000 0.543 160 L N 1.017 122.202 121.223 -0.063 0.000 2.145 160 L HA 0.121 4.461 4.340 -0.000 0.000 0.201 160 L C 2.188 179.047 176.870 -0.017 0.000 1.075 160 L CA 0.509 55.332 54.840 -0.029 0.000 0.773 160 L CB -0.570 41.488 42.059 -0.001 0.000 0.936 160 L HN 0.271 nan 8.230 nan 0.000 0.451 161 S N 0.000 115.684 115.700 -0.027 0.000 2.498 161 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 161 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 161 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517