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 3ofc_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.617 32.600 0.027 0.000 1.302 2 Q N 1.756 121.568 119.800 0.019 0.000 2.141 2 Q HA 0.393 4.733 4.340 0.000 0.000 0.194 2 Q C 0.150 176.157 176.000 0.011 0.000 0.975 2 Q CA 1.559 57.373 55.803 0.018 0.000 0.834 2 Q CB 0.570 29.320 28.738 0.021 0.000 0.916 2 Q HN 1.337 nan 8.270 nan 0.000 0.484 3 V N -0.716 119.203 119.914 0.009 0.000 3.576 3 V HA -0.220 3.900 4.120 0.000 0.000 0.511 3 V C -0.886 175.202 176.094 -0.010 0.000 0.682 3 V CA 0.002 62.299 62.300 -0.004 0.000 2.064 3 V CB -0.973 30.834 31.823 -0.026 0.000 2.487 3 V HN 0.246 nan 8.190 nan 0.000 0.511 4 I N 4.715 125.274 120.570 -0.018 0.000 2.648 4 I HA 0.652 4.822 4.170 0.000 0.000 0.304 4 I C 0.483 176.523 176.117 -0.129 0.000 1.009 4 I CA -1.021 60.249 61.300 -0.050 0.000 1.114 4 I CB 1.800 39.795 38.000 -0.009 0.000 1.293 4 I HN 0.709 nan 8.210 nan 0.000 0.449 5 L N 3.757 124.893 121.223 -0.146 0.000 2.416 5 L HA 0.302 4.642 4.340 0.000 0.000 0.262 5 L C 0.152 176.885 176.870 -0.229 0.000 1.093 5 L CA -0.419 54.325 54.840 -0.160 0.000 0.801 5 L CB 0.750 42.743 42.059 -0.109 0.000 1.191 5 L HN 0.456 nan 8.230 nan 0.000 0.459 6 L N -0.516 120.590 121.223 -0.194 0.000 3.058 6 L HA 0.284 4.624 4.340 0.000 0.000 0.179 6 L C 0.816 177.606 176.870 -0.133 0.000 1.400 6 L CA 0.521 55.243 54.840 -0.196 0.000 1.241 6 L CB -0.679 41.276 42.059 -0.173 0.000 1.515 6 L HN 0.501 nan 8.230 nan 0.000 0.724 7 D N 0.021 120.358 120.400 -0.105 0.000 2.169 7 D HA -0.027 4.613 4.640 0.000 0.000 0.253 7 D C 0.875 177.138 176.300 -0.060 0.000 1.257 7 D CA 0.026 53.982 54.000 -0.073 0.000 0.976 7 D CB 0.669 41.431 40.800 -0.063 0.000 1.195 7 D HN -0.055 nan 8.370 nan 0.000 0.534 8 K N -0.748 119.629 120.400 -0.037 0.000 1.993 8 K HA 0.083 4.403 4.320 0.000 0.000 0.220 8 K C -0.487 176.104 176.600 -0.016 0.000 1.014 8 K CA 0.459 56.733 56.287 -0.022 0.000 1.028 8 K CB -0.196 32.299 32.500 -0.008 0.000 0.862 8 K HN 0.230 nan 8.250 nan 0.000 0.446 9 V N -1.349 118.570 119.914 0.008 0.000 2.877 9 V HA -0.036 4.084 4.120 0.000 0.000 0.419 9 V C 0.456 176.586 176.094 0.059 0.000 0.682 9 V CA -0.191 62.130 62.300 0.034 0.000 1.948 9 V CB -1.331 30.496 31.823 0.006 0.000 2.451 9 V HN 0.805 nan 8.190 nan 0.000 0.483 10 A N 4.753 127.622 122.820 0.082 0.000 2.722 10 A HA -0.318 4.002 4.320 0.000 0.000 0.331 10 A C 1.185 178.808 177.584 0.065 0.000 1.052 10 A CA 2.781 54.865 52.037 0.079 0.000 1.262 10 A CB -0.621 18.444 19.000 0.109 0.000 0.594 10 A HN 1.385 nan 8.150 nan 0.000 0.441 11 N N 0.190 118.937 118.700 0.079 0.000 2.375 11 N HA 0.380 5.120 4.740 0.000 0.000 0.220 11 N C 0.714 176.260 175.510 0.059 0.000 1.170 11 N CA 1.009 54.093 53.050 0.057 0.000 0.833 11 N CB -0.023 38.490 38.487 0.044 0.000 1.069 11 N HN 0.642 nan 8.380 nan 0.000 0.479 12 L N -6.208 115.049 121.223 0.058 0.000 3.188 12 L HA 0.485 4.825 4.340 0.000 0.000 0.327 12 L C 0.989 177.872 176.870 0.022 0.000 1.009 12 L CA -0.472 54.393 54.840 0.042 0.000 1.373 12 L CB -0.634 41.457 42.059 0.054 0.000 2.331 12 L HN -0.153 nan 8.230 nan 0.000 0.594 13 G N 1.404 110.217 108.800 0.021 0.000 2.614 13 G HA2 0.287 4.247 3.960 0.000 0.000 0.229 13 G HA3 0.287 4.247 3.960 0.000 0.000 0.229 13 G C 0.398 175.294 174.900 -0.007 0.000 1.232 13 G CA 0.810 45.910 45.100 -0.001 0.000 0.857 13 G HN 0.836 nan 8.290 nan 0.000 0.560 14 S N 0.435 116.121 115.700 -0.023 0.000 3.595 14 S HA 0.109 4.579 4.470 0.000 0.000 0.122 14 S C 0.566 175.144 174.600 -0.037 0.000 0.849 14 S CA -0.002 58.185 58.200 -0.022 0.000 0.827 14 S CB -0.338 62.854 63.200 -0.013 0.000 1.236 14 S HN 1.218 nan 8.310 nan 0.000 0.681 15 L N -0.297 120.895 121.223 -0.051 0.000 4.999 15 L HA -0.240 4.100 4.340 0.000 0.000 0.449 15 L C 1.333 178.143 176.870 -0.100 0.000 1.079 15 L CA 2.220 57.020 54.840 -0.068 0.000 0.950 15 L CB -2.354 39.678 42.059 -0.045 0.000 1.809 15 L HN 1.326 nan 8.230 nan 0.000 0.855 16 G N -2.428 106.316 108.800 -0.094 0.000 4.569 16 G HA2 0.061 4.021 3.960 0.000 0.000 0.221 16 G HA3 0.061 4.021 3.960 0.000 0.000 0.221 16 G C -0.036 174.830 174.900 -0.058 0.000 0.778 16 G CA 0.057 45.086 45.100 -0.118 0.000 1.115 16 G HN 0.311 nan 8.290 nan 0.000 0.774 17 D N 0.227 120.603 120.400 -0.039 0.000 2.372 17 D HA 0.448 5.088 4.640 0.000 0.000 0.243 17 D C 0.624 176.919 176.300 -0.009 0.000 1.297 17 D CA 0.321 54.313 54.000 -0.013 0.000 0.958 17 D CB 0.563 41.358 40.800 -0.008 0.000 1.114 17 D HN 0.164 nan 8.370 nan 0.000 0.496 18 Q N 0.844 120.648 119.800 0.007 0.000 2.466 18 Q HA 0.435 4.775 4.340 0.000 0.000 0.242 18 Q C -1.362 174.645 176.000 0.012 0.000 1.046 18 Q CA -0.641 55.170 55.803 0.014 0.000 0.841 18 Q CB 0.505 29.257 28.738 0.025 0.000 1.193 18 Q HN 0.296 nan 8.270 nan 0.000 0.508 19 V N 1.031 120.949 119.914 0.007 0.000 2.975 19 V HA 0.677 4.797 4.120 0.000 0.000 0.318 19 V C -0.550 175.555 176.094 0.018 0.000 1.077 19 V CA -0.979 61.329 62.300 0.013 0.000 1.000 19 V CB 2.075 33.904 31.823 0.010 0.000 1.066 19 V HN 0.836 nan 8.190 nan 0.000 0.452 20 N N 1.303 120.019 118.700 0.026 0.000 2.491 20 N HA 0.521 5.261 4.740 0.000 0.000 0.274 20 N C -1.736 173.801 175.510 0.044 0.000 1.023 20 N CA -0.260 52.807 53.050 0.030 0.000 0.902 20 N CB 2.249 40.751 38.487 0.026 0.000 1.267 20 N HN 0.763 nan 8.380 nan 0.000 0.503 21 V N 2.923 122.869 119.914 0.053 0.000 2.960 21 V HA 0.452 4.572 4.120 0.000 0.000 0.315 21 V C -0.288 175.863 176.094 0.093 0.000 1.087 21 V CA -0.817 61.538 62.300 0.093 0.000 0.982 21 V CB 1.761 33.660 31.823 0.127 0.000 1.039 21 V HN 0.545 nan 8.190 nan 0.000 0.437 22 K N 3.377 123.846 120.400 0.115 0.000 2.524 22 K HA 0.104 4.424 4.320 0.000 0.000 0.279 22 K C 1.315 177.979 176.600 0.107 0.000 0.993 22 K CA 0.561 56.903 56.287 0.092 0.000 1.030 22 K CB 0.640 33.185 32.500 0.075 0.000 0.891 22 K HN 0.850 nan 8.250 nan 0.000 0.488 23 A N 4.342 127.204 122.820 0.071 0.000 1.892 23 A HA -0.193 4.127 4.320 0.000 0.000 0.218 23 A C 2.189 179.825 177.584 0.086 0.000 1.188 23 A CA 2.216 54.291 52.037 0.063 0.000 0.631 23 A CB -1.239 17.787 19.000 0.043 0.000 0.822 23 A HN 0.978 nan 8.150 nan 0.000 0.447 24 G N -1.331 107.522 108.800 0.088 0.000 2.721 24 G HA2 -0.382 3.579 3.960 0.000 0.000 0.218 24 G HA3 -0.382 3.579 3.960 0.000 0.000 0.218 24 G C 1.457 176.465 174.900 0.181 0.000 1.265 24 G CA 1.478 46.639 45.100 0.102 0.000 0.796 24 G HN 0.486 nan 8.290 nan 0.000 0.620 25 Y N 2.201 122.519 120.300 0.030 0.000 2.144 25 Y HA -0.310 4.240 4.550 -0.000 0.000 0.277 25 Y C 2.900 178.879 175.900 0.133 0.000 1.229 25 Y CA 1.379 59.515 58.100 0.060 0.000 1.144 25 Y CB -0.967 37.512 38.460 0.032 0.000 0.953 25 Y HN 0.296 nan 8.280 nan 0.000 0.515 26 A N 0.420 123.321 122.820 0.135 0.000 1.824 26 A HA -0.054 4.266 4.320 0.000 0.000 0.215 26 A C 1.395 179.008 177.584 0.049 0.000 1.244 26 A CA 0.765 52.815 52.037 0.022 0.000 0.604 26 A CB -0.456 18.550 19.000 0.010 0.000 0.900 26 A HN 0.190 nan 8.150 nan 0.000 0.455 27 R N 1.174 121.706 120.500 0.054 0.000 3.247 27 R HA 0.236 4.576 4.340 0.000 0.000 0.212 27 R C -0.580 175.763 176.300 0.072 0.000 1.604 27 R CA 0.477 56.603 56.100 0.044 0.000 1.279 27 R CB -1.201 29.118 30.300 0.032 0.000 1.277 27 R HN 0.771 nan 8.270 nan 0.000 0.669 28 N N -0.892 117.867 118.700 0.098 0.000 2.462 28 N HA -0.114 4.626 4.740 0.000 0.000 0.297 28 N C -0.611 175.054 175.510 0.258 0.000 1.587 28 N CA 0.125 53.260 53.050 0.142 0.000 3.051 28 N CB 0.047 38.618 38.487 0.140 0.000 1.585 28 N HN 0.302 nan 8.380 nan 0.000 1.108 29 F N 0.186 120.148 119.950 0.020 0.000 1.811 29 F HA 0.346 4.873 4.527 -0.000 0.000 0.236 29 F C 0.774 176.534 175.800 -0.068 0.000 1.263 29 F CA -0.044 57.964 58.000 0.013 0.000 1.261 29 F CB -0.478 38.590 39.000 0.113 0.000 2.023 29 F HN -0.198 nan 8.300 nan 0.000 0.129 30 L N 1.871 123.044 121.223 -0.083 0.000 1.952 30 L HA -0.178 4.162 4.340 0.000 0.000 0.231 30 L C 1.309 178.041 176.870 -0.231 0.000 1.088 30 L CA 1.998 56.679 54.840 -0.266 0.000 0.802 30 L CB -1.481 40.420 42.059 -0.264 0.000 0.903 30 L HN 0.200 nan 8.230 nan 0.000 0.439 31 V N -3.283 116.547 119.914 -0.140 0.000 3.857 31 V HA 0.067 4.187 4.120 0.000 0.000 0.275 31 V C -1.868 174.164 176.094 -0.104 0.000 0.992 31 V CA -1.265 60.970 62.300 -0.110 0.000 0.998 31 V CB -1.411 30.371 31.823 -0.069 0.000 1.234 31 V HN 0.283 nan 8.190 nan 0.000 0.438 32 P HA -0.201 nan 4.420 nan 0.000 0.016 32 P C 0.000 177.237 177.300 -0.106 0.000 0.541 32 P CA 1.962 65.020 63.100 -0.069 0.000 1.033 32 P CB -0.792 30.886 31.700 -0.038 0.000 1.901 33 Q N -0.526 119.190 119.800 -0.141 0.000 1.609 33 Q HA 0.143 4.483 4.340 0.000 0.000 0.137 33 Q C 0.406 176.279 176.000 -0.212 0.000 0.597 33 Q CA 0.487 56.171 55.803 -0.198 0.000 0.800 33 Q CB -0.803 27.746 28.738 -0.315 0.000 1.242 33 Q HN 0.385 nan 8.270 nan 0.000 0.349 34 G N 1.960 110.667 108.800 -0.155 0.000 2.276 34 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 34 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 34 G C 0.194 174.994 174.900 -0.165 0.000 0.402 34 G CA 1.097 46.114 45.100 -0.138 0.000 1.011 34 G HN 0.375 nan 8.290 nan 0.000 0.398 35 K N -0.258 120.038 120.400 -0.174 0.000 2.473 35 K HA 0.474 4.794 4.320 0.000 0.000 0.183 35 K C 0.701 177.201 176.600 -0.167 0.000 1.854 35 K CA 0.522 56.703 56.287 -0.177 0.000 1.084 35 K CB 0.590 32.959 32.500 -0.219 0.000 1.684 35 K HN 1.248 nan 8.250 nan 0.000 0.565 36 A N 0.387 123.111 122.820 -0.160 0.000 2.568 36 A HA 0.800 5.120 4.320 0.000 0.000 0.291 36 A C -1.812 175.705 177.584 -0.111 0.000 1.159 36 A CA -0.517 51.435 52.037 -0.142 0.000 0.679 36 A CB 2.067 20.985 19.000 -0.137 0.000 1.285 36 A HN -0.053 nan 8.150 nan 0.000 0.428 37 V N 0.222 120.087 119.914 -0.081 0.000 3.000 37 V HA 0.617 4.737 4.120 0.000 0.000 0.300 37 V C -2.989 173.099 176.094 -0.010 0.000 1.251 37 V CA -1.867 60.410 62.300 -0.037 0.000 0.972 37 V CB 2.450 34.273 31.823 0.001 0.000 1.065 37 V HN 0.724 nan 8.190 nan 0.000 0.431 38 P HA 0.113 nan 4.420 nan 0.000 0.263 38 P C -0.238 177.077 177.300 0.026 0.000 1.175 38 P CA 0.410 63.513 63.100 0.005 0.000 0.761 38 P CB 0.571 32.270 31.700 -0.001 0.000 0.794 39 A N 2.742 125.580 122.820 0.029 0.000 3.029 39 A HA 0.097 4.417 4.320 0.000 0.000 0.251 39 A C 1.232 178.837 177.584 0.035 0.000 1.749 39 A CA 0.120 52.183 52.037 0.044 0.000 1.386 39 A CB -1.354 17.670 19.000 0.039 0.000 1.043 39 A HN 0.566 nan 8.150 nan 0.000 0.638 40 T N -2.108 112.462 114.554 0.027 0.000 3.427 40 T HA 0.038 4.388 4.350 0.000 0.000 0.256 40 T C 1.045 175.756 174.700 0.018 0.000 1.172 40 T CA 0.636 62.744 62.100 0.014 0.000 1.018 40 T CB -0.690 68.177 68.868 -0.002 0.000 0.981 40 T HN 0.731 nan 8.240 nan 0.000 0.555 41 K N 0.114 120.531 120.400 0.029 0.000 7.382 41 K HA -0.373 3.947 4.320 0.000 0.000 0.476 41 K C 1.502 178.121 176.600 0.031 0.000 0.371 41 K CA 2.097 58.401 56.287 0.030 0.000 1.942 41 K CB -1.488 31.025 32.500 0.021 0.000 0.717 41 K HN 0.480 nan 8.250 nan 0.000 0.835 42 K N 1.356 121.771 120.400 0.026 0.000 2.160 42 K HA -0.170 4.150 4.320 0.000 0.000 0.206 42 K C 1.360 177.994 176.600 0.057 0.000 1.047 42 K CA 2.239 58.548 56.287 0.037 0.000 0.930 42 K CB -0.140 32.376 32.500 0.027 0.000 0.720 42 K HN 0.445 nan 8.250 nan 0.000 0.450 43 N N 0.791 119.504 118.700 0.022 0.000 2.336 43 N HA -0.004 4.736 4.740 0.000 0.000 0.177 43 N C 1.813 177.371 175.510 0.081 0.000 1.018 43 N CA 0.892 53.935 53.050 -0.011 0.000 0.878 43 N CB -0.063 38.420 38.487 -0.007 0.000 0.997 43 N HN 0.344 nan 8.380 nan 0.000 0.433 44 I N -0.537 120.088 120.570 0.093 0.000 3.164 44 I HA -0.061 4.109 4.170 0.000 0.000 0.278 44 I C 0.604 176.774 176.117 0.088 0.000 1.320 44 I CA 1.303 62.668 61.300 0.108 0.000 1.422 44 I CB -0.156 37.889 38.000 0.075 0.000 1.066 44 I HN 0.083 nan 8.210 nan 0.000 0.503 45 E N 0.287 120.527 120.200 0.067 0.000 2.414 45 E HA 0.084 4.434 4.350 0.000 0.000 0.208 45 E C 1.593 178.194 176.600 0.003 0.000 0.820 45 E CA 0.122 56.541 56.400 0.032 0.000 1.143 45 E CB -0.232 29.471 29.700 0.004 0.000 1.150 45 E HN 0.414 nan 8.360 nan 0.000 0.540 46 F N 0.390 120.213 119.950 -0.212 0.000 2.250 46 F HA -0.150 4.377 4.527 0.000 0.000 0.301 46 F C 0.695 176.171 175.800 -0.538 0.000 1.077 46 F CA 1.110 58.852 58.000 -0.431 0.000 1.348 46 F CB 0.299 38.911 39.000 -0.647 0.000 1.040 46 F HN -0.049 nan 8.300 nan 0.000 0.509 47 F N -1.155 118.945 119.950 0.251 0.000 2.764 47 F HA 0.226 4.753 4.527 -0.000 0.000 0.310 47 F C 1.417 177.263 175.800 0.078 0.000 1.124 47 F CA -0.424 57.666 58.000 0.152 0.000 1.252 47 F CB -0.087 38.979 39.000 0.110 0.000 1.010 47 F HN -0.094 nan 8.300 nan 0.000 0.518 48 E N 0.124 120.427 120.200 0.171 0.000 2.474 48 E HA 0.291 4.641 4.350 0.000 0.000 0.215 48 E C 1.986 178.619 176.600 0.054 0.000 0.867 48 E CA 0.527 56.989 56.400 0.103 0.000 1.135 48 E CB 0.620 30.366 29.700 0.076 0.000 1.147 48 E HN 0.174 nan 8.360 nan 0.000 0.534 49 A N 0.803 123.640 122.820 0.029 0.000 2.121 49 A HA -0.079 4.241 4.320 0.000 0.000 0.218 49 A C 2.106 179.693 177.584 0.006 0.000 1.154 49 A CA 1.001 53.029 52.037 -0.016 0.000 0.679 49 A CB -0.228 18.717 19.000 -0.090 0.000 0.795 49 A HN 0.029 nan 8.150 nan 0.000 0.458 50 R N -0.538 119.996 120.500 0.057 0.000 2.066 50 R HA 0.090 4.430 4.340 0.000 0.000 0.224 50 R C 2.145 178.476 176.300 0.052 0.000 1.122 50 R CA 0.874 57.014 56.100 0.067 0.000 0.974 50 R CB -0.191 30.187 30.300 0.129 0.000 0.871 50 R HN 0.444 nan 8.270 nan 0.000 0.435 51 R N -0.134 120.402 120.500 0.062 0.000 2.316 51 R HA -0.099 4.241 4.340 0.000 0.000 0.232 51 R C 1.555 177.871 176.300 0.026 0.000 1.137 51 R CA 1.260 57.386 56.100 0.043 0.000 1.012 51 R CB -0.088 30.241 30.300 0.049 0.000 0.859 51 R HN 0.223 nan 8.270 nan 0.000 0.474 52 A N 0.634 123.466 122.820 0.021 0.000 1.988 52 A HA -0.002 4.318 4.320 0.000 0.000 0.201 52 A C 1.318 178.904 177.584 0.003 0.000 1.410 52 A CA -0.242 51.800 52.037 0.009 0.000 0.832 52 A CB 0.234 19.236 19.000 0.004 0.000 0.981 52 A HN 0.180 nan 8.150 nan 0.000 0.492 53 E N 0.543 120.744 120.200 0.001 0.000 2.594 53 E HA 0.267 4.617 4.350 0.000 0.000 0.300 53 E C -0.096 176.505 176.600 0.002 0.000 1.568 53 E CA 0.001 56.398 56.400 -0.005 0.000 1.811 53 E CB -0.128 29.563 29.700 -0.015 0.000 1.458 53 E HN 0.363 nan 8.360 nan 0.000 0.470 54 L N -0.528 120.698 121.223 0.005 0.000 1.386 54 L HA -0.021 4.319 4.340 0.000 0.000 0.053 54 L C 0.854 177.726 176.870 0.004 0.000 1.630 54 L CA 0.394 55.238 54.840 0.006 0.000 1.044 54 L CB -0.551 41.518 42.059 0.016 0.000 2.006 54 L HN 0.190 nan 8.230 nan 0.000 0.416 55 E N 0.690 120.894 120.200 0.007 0.000 2.510 55 E HA 0.024 4.374 4.350 0.000 0.000 0.202 55 E C 0.916 177.517 176.600 0.001 0.000 1.072 55 E CA 0.913 57.316 56.400 0.005 0.000 0.883 55 E CB 0.177 29.883 29.700 0.009 0.000 0.818 55 E HN 0.447 nan 8.360 nan 0.000 0.548 56 A N -0.126 122.695 122.820 0.001 0.000 2.701 56 A HA 0.164 4.484 4.320 0.000 0.000 0.241 56 A C 1.429 179.010 177.584 -0.005 0.000 1.231 56 A CA -0.255 51.781 52.037 -0.002 0.000 1.003 56 A CB 0.476 19.476 19.000 -0.000 0.000 1.281 56 A HN -0.038 nan 8.150 nan 0.000 0.600 57 K N 0.084 120.481 120.400 -0.005 0.000 2.267 57 K HA 0.402 4.722 4.320 0.000 0.000 0.213 57 K C 1.152 177.746 176.600 -0.010 0.000 1.060 57 K CA 0.792 57.075 56.287 -0.007 0.000 0.935 57 K CB -0.276 32.219 32.500 -0.007 0.000 1.096 57 K HN 0.239 nan 8.250 nan 0.000 0.468 58 L N 0.976 122.194 121.223 -0.009 0.000 2.599 58 L HA 0.236 4.576 4.340 0.000 0.000 0.230 58 L C 1.510 178.369 176.870 -0.018 0.000 1.141 58 L CA 0.565 55.397 54.840 -0.012 0.000 0.877 58 L CB -0.074 41.980 42.059 -0.009 0.000 1.009 58 L HN 0.229 nan 8.230 nan 0.000 0.447 59 A N -0.521 122.290 122.820 -0.015 0.000 2.275 59 A HA -0.023 4.297 4.320 0.000 0.000 0.212 59 A C 2.014 179.585 177.584 -0.021 0.000 1.201 59 A CA 0.343 52.368 52.037 -0.019 0.000 0.843 59 A CB 0.022 19.014 19.000 -0.013 0.000 0.873 59 A HN 0.414 nan 8.150 nan 0.000 0.492 60 E N -0.817 119.372 120.200 -0.019 0.000 2.399 60 E HA 0.064 4.414 4.350 0.000 0.000 0.205 60 E C 0.903 177.490 176.600 -0.022 0.000 0.906 60 E CA 0.390 56.779 56.400 -0.018 0.000 0.998 60 E CB 0.452 30.145 29.700 -0.013 0.000 1.002 60 E HN 0.172 nan 8.360 nan 0.000 0.501 61 V N 2.381 122.282 119.914 -0.021 0.000 3.186 61 V HA -0.205 3.915 4.120 0.000 0.000 0.270 61 V C 2.187 178.260 176.094 -0.034 0.000 1.149 61 V CA 1.344 63.630 62.300 -0.023 0.000 1.160 61 V CB -0.638 31.174 31.823 -0.018 0.000 0.758 61 V HN 0.390 nan 8.190 nan 0.000 0.516 62 L N -0.131 121.065 121.223 -0.045 0.000 2.131 62 L HA 0.332 4.672 4.340 0.000 0.000 0.206 62 L C 1.527 178.354 176.870 -0.072 0.000 1.087 62 L CA 1.532 56.329 54.840 -0.072 0.000 0.767 62 L CB -0.888 41.122 42.059 -0.082 0.000 0.917 62 L HN 0.045 nan 8.230 nan 0.000 0.441 63 A N -0.103 122.689 122.820 -0.047 0.000 2.650 63 A HA 0.754 5.074 4.320 0.000 0.000 0.320 63 A C 0.842 178.412 177.584 -0.024 0.000 1.466 63 A CA 0.227 52.242 52.037 -0.036 0.000 1.099 63 A CB -0.329 18.656 19.000 -0.025 0.000 1.136 63 A HN 0.580 nan 8.150 nan 0.000 0.532 64 A N 1.430 124.236 122.820 -0.023 0.000 2.664 64 A HA 0.614 4.934 4.320 0.000 0.000 0.222 64 A C 0.826 178.409 177.584 -0.002 0.000 1.320 64 A CA 0.747 52.778 52.037 -0.010 0.000 1.029 64 A CB 0.188 19.182 19.000 -0.010 0.000 1.318 64 A HN 1.735 nan 8.150 nan 0.000 0.589 65 A N 0.932 123.750 122.820 -0.003 0.000 3.258 65 A HA 0.519 4.839 4.320 0.000 0.000 0.318 65 A C -0.293 177.300 177.584 0.016 0.000 0.990 65 A CA -0.513 51.532 52.037 0.013 0.000 0.885 65 A CB -0.663 18.353 19.000 0.027 0.000 1.090 65 A HN 0.259 nan 8.150 nan 0.000 0.479 66 N N 1.492 120.201 118.700 0.015 0.000 2.301 66 N HA 0.184 4.924 4.740 0.000 0.000 0.267 66 N C 1.236 176.771 175.510 0.041 0.000 1.304 66 N CA 1.517 54.580 53.050 0.022 0.000 0.851 66 N CB 0.244 38.745 38.487 0.023 0.000 1.070 66 N HN 1.486 nan 8.380 nan 0.000 0.483 67 A N 3.401 126.250 122.820 0.049 0.000 3.408 67 A HA -0.351 3.969 4.320 0.000 0.000 0.269 67 A C 1.716 179.349 177.584 0.082 0.000 1.124 67 A CA 2.048 54.133 52.037 0.080 0.000 0.999 67 A CB -1.909 17.153 19.000 0.103 0.000 1.067 67 A HN 1.067 nan 8.150 nan 0.000 0.815 68 R N -2.886 117.655 120.500 0.068 0.000 4.074 68 R HA -0.310 4.030 4.340 0.000 0.000 0.379 68 R C 0.555 176.897 176.300 0.070 0.000 0.711 68 R CA 2.632 58.778 56.100 0.077 0.000 1.712 68 R CB -2.329 28.037 30.300 0.111 0.000 2.173 68 R HN 2.236 nan 8.270 nan 0.000 0.449 69 A N 1.813 124.680 122.820 0.077 0.000 2.797 69 A HA 0.275 4.595 4.320 0.000 0.000 0.296 69 A C 0.982 178.599 177.584 0.054 0.000 1.580 69 A CA 0.141 52.219 52.037 0.069 0.000 1.277 69 A CB 0.086 19.136 19.000 0.084 0.000 1.101 69 A HN 0.551 nan 8.150 nan 0.000 0.562 70 E N 1.627 121.852 120.200 0.043 0.000 2.033 70 E HA -0.062 4.288 4.350 0.000 0.000 0.197 70 E C 1.209 177.826 176.600 0.028 0.000 0.955 70 E CA 0.927 57.347 56.400 0.033 0.000 0.855 70 E CB -0.036 29.681 29.700 0.028 0.000 0.841 70 E HN 0.807 nan 8.360 nan 0.000 0.476 71 K N 0.989 121.404 120.400 0.024 0.000 2.469 71 K HA 0.196 4.516 4.320 0.000 0.000 0.201 71 K C 1.091 177.702 176.600 0.019 0.000 1.028 71 K CA 0.121 56.419 56.287 0.019 0.000 1.170 71 K CB 0.193 32.703 32.500 0.015 0.000 0.874 71 K HN 0.132 nan 8.250 nan 0.000 0.507 72 I N 3.085 123.669 120.570 0.024 0.000 3.837 72 I HA 0.005 4.175 4.170 0.000 0.000 0.332 72 I C -0.063 176.069 176.117 0.025 0.000 1.484 72 I CA -0.429 60.885 61.300 0.023 0.000 1.223 72 I CB -0.204 37.812 38.000 0.027 0.000 1.257 72 I HN 0.266 nan 8.210 nan 0.000 0.421 73 N N 0.957 119.671 118.700 0.022 0.000 2.383 73 N HA 0.084 4.824 4.740 0.000 0.000 0.192 73 N C 0.517 176.036 175.510 0.015 0.000 1.141 73 N CA 0.402 53.465 53.050 0.021 0.000 0.851 73 N CB 0.468 38.968 38.487 0.021 0.000 0.976 73 N HN 0.209 nan 8.380 nan 0.000 0.465 74 A N 0.273 123.100 122.820 0.012 0.000 2.705 74 A HA 0.593 4.913 4.320 0.000 0.000 0.294 74 A C -0.159 177.429 177.584 0.006 0.000 1.039 74 A CA -0.692 51.349 52.037 0.008 0.000 1.005 74 A CB -0.548 18.455 19.000 0.006 0.000 1.192 74 A HN 0.217 nan 8.150 nan 0.000 0.513 75 L N -2.043 119.185 121.223 0.008 0.000 1.641 75 L HA -0.204 4.136 4.340 0.000 0.000 0.351 75 L C -0.058 176.814 176.870 0.003 0.000 1.082 75 L CA 0.936 55.779 54.840 0.006 0.000 1.226 75 L CB -0.616 41.444 42.059 0.001 0.000 0.561 75 L HN 0.509 nan 8.230 nan 0.000 0.249 76 E N -1.241 118.959 120.200 -0.000 0.000 2.343 76 E HA 0.569 4.919 4.350 0.000 0.000 0.270 76 E C -1.156 175.441 176.600 -0.005 0.000 0.895 76 E CA -0.338 56.060 56.400 -0.003 0.000 0.767 76 E CB 1.875 31.571 29.700 -0.007 0.000 1.248 76 E HN 0.504 nan 8.360 nan 0.000 0.440 77 T N 1.890 116.441 114.554 -0.005 0.000 2.871 77 T HA 0.166 4.516 4.350 0.000 0.000 0.296 77 T C 0.131 174.827 174.700 -0.007 0.000 0.998 77 T CA 0.124 62.221 62.100 -0.005 0.000 1.162 77 T CB -0.176 68.690 68.868 -0.004 0.000 0.947 77 T HN 0.379 nan 8.240 nan 0.000 0.536 78 V N 2.910 122.820 119.914 -0.006 0.000 2.276 78 V HA 0.176 4.296 4.120 0.000 0.000 0.249 78 V C 1.314 177.404 176.094 -0.006 0.000 1.160 78 V CA -0.494 61.802 62.300 -0.006 0.000 1.042 78 V CB -0.623 31.198 31.823 -0.004 0.000 1.224 78 V HN 0.901 nan 8.190 nan 0.000 0.496 79 T N 4.087 118.637 114.554 -0.008 0.000 2.622 79 T HA -0.064 4.286 4.350 0.000 0.000 0.266 79 T C 1.302 175.999 174.700 -0.005 0.000 1.047 79 T CA 2.141 64.237 62.100 -0.007 0.000 1.159 79 T CB -0.066 68.796 68.868 -0.009 0.000 0.863 79 T HN 0.578 nan 8.240 nan 0.000 0.422 80 I N -1.229 119.338 120.570 -0.006 0.000 3.864 80 I HA 0.619 4.789 4.170 0.000 0.000 0.270 80 I C 0.871 176.987 176.117 -0.002 0.000 0.836 80 I CA 0.319 61.617 61.300 -0.003 0.000 2.547 80 I CB -0.198 37.800 38.000 -0.003 0.000 1.542 80 I HN 0.318 nan 8.210 nan 0.000 0.494 81 A N 0.613 123.432 122.820 -0.003 0.000 5.534 81 A HA 0.470 4.790 4.320 0.000 0.000 0.112 81 A C -0.314 177.268 177.584 -0.003 0.000 1.126 81 A CA 0.788 52.825 52.037 0.000 0.000 1.849 81 A CB -0.126 18.878 19.000 0.007 0.000 2.644 81 A HN 0.493 nan 8.150 nan 0.000 1.204 82 S N -1.251 114.450 115.700 0.003 0.000 2.822 82 S HA 0.522 4.992 4.470 0.000 0.000 0.251 82 S C -0.199 174.405 174.600 0.006 0.000 0.946 82 S CA 0.982 59.182 58.200 -0.001 0.000 1.377 82 S CB 0.032 63.230 63.200 -0.004 0.000 1.230 82 S HN 1.472 nan 8.310 nan 0.000 0.671 83 K N -0.413 119.996 120.400 0.015 0.000 8.247 83 K HA 0.416 4.736 4.320 0.000 0.000 1.057 83 K C -0.295 176.327 176.600 0.036 0.000 2.042 83 K CA 0.623 56.925 56.287 0.026 0.000 1.093 83 K CB -1.468 31.047 32.500 0.026 0.000 2.064 83 K HN 1.166 nan 8.250 nan 0.000 0.348 84 A N -1.177 121.675 122.820 0.054 0.000 4.928 84 A HA 0.919 5.239 4.320 0.000 0.000 0.242 84 A C -0.080 177.572 177.584 0.113 0.000 0.976 84 A CA 0.781 52.858 52.037 0.067 0.000 0.612 84 A CB 0.339 19.369 19.000 0.051 0.000 1.867 84 A HN 1.879 nan 8.150 nan 0.000 0.907 85 G N -1.776 107.089 108.800 0.107 0.000 2.332 85 G HA2 0.448 4.408 3.960 0.000 0.000 0.265 85 G HA3 0.448 4.408 3.960 0.000 0.000 0.265 85 G C -1.198 173.749 174.900 0.078 0.000 1.329 85 G CA 0.736 45.915 45.100 0.131 0.000 0.949 85 G HN 1.456 nan 8.290 nan 0.000 0.476 86 D N 1.231 121.652 120.400 0.035 0.000 2.739 86 D HA -0.132 4.508 4.640 0.000 0.000 0.230 86 D C 0.557 176.846 176.300 -0.017 0.000 1.167 86 D CA 1.833 55.824 54.000 -0.015 0.000 0.640 86 D CB -0.807 40.036 40.800 0.072 0.000 1.045 86 D HN 0.813 nan 8.370 nan 0.000 0.421 87 E N -1.558 118.623 120.200 -0.031 0.000 2.131 87 E HA -0.206 4.144 4.350 0.000 0.000 0.166 87 E C 1.282 177.880 176.600 -0.003 0.000 1.514 87 E CA 0.718 57.105 56.400 -0.021 0.000 0.646 87 E CB -1.231 28.449 29.700 -0.034 0.000 1.051 87 E HN 0.742 nan 8.360 nan 0.000 0.315 88 G N 0.615 109.421 108.800 0.010 0.000 2.905 88 G HA2 -0.282 3.678 3.960 0.000 0.000 0.199 88 G HA3 -0.282 3.678 3.960 0.000 0.000 0.199 88 G C 0.516 175.433 174.900 0.027 0.000 1.370 88 G CA 0.159 45.269 45.100 0.016 0.000 0.966 88 G HN 0.355 nan 8.290 nan 0.000 0.522 89 K N -0.011 120.409 120.400 0.033 0.000 3.018 89 K HA 0.638 4.958 4.320 0.000 0.000 0.341 89 K C -0.345 176.295 176.600 0.066 0.000 1.018 89 K CA -0.097 56.218 56.287 0.047 0.000 1.146 89 K CB -0.055 32.476 32.500 0.051 0.000 1.160 89 K HN 0.183 nan 8.250 nan 0.000 0.471 90 L N -0.241 121.032 121.223 0.084 0.000 2.333 90 L HA 0.352 4.692 4.340 0.000 0.000 0.263 90 L C -0.156 176.825 176.870 0.185 0.000 1.014 90 L CA 0.003 54.907 54.840 0.106 0.000 0.820 90 L CB 1.713 43.809 42.059 0.062 0.000 1.352 90 L HN 0.783 nan 8.230 nan 0.000 0.421 91 F N -0.735 119.216 119.950 0.002 0.000 2.495 91 F HA 0.491 5.018 4.527 0.000 0.000 0.326 91 F C 0.927 176.727 175.800 0.000 0.000 0.815 91 F CA 0.199 58.200 58.000 0.001 0.000 1.045 91 F CB 0.261 39.261 39.000 0.001 0.000 0.946 91 F HN 0.466 nan 8.300 nan 0.000 0.683 92 G N 1.720 110.520 108.800 -0.000 0.000 2.476 92 G HA2 0.417 4.377 3.960 0.000 0.000 0.269 92 G HA3 0.417 4.377 3.960 0.000 0.000 0.269 92 G C -0.580 174.254 174.900 -0.110 0.000 1.195 92 G CA 0.305 45.350 45.100 -0.091 0.000 0.843 92 G HN 0.440 nan 8.290 nan 0.000 0.545 93 S N 0.311 115.938 115.700 -0.121 0.000 2.704 93 S HA 0.617 5.087 4.470 0.000 0.000 0.305 93 S C -0.134 174.436 174.600 -0.051 0.000 1.107 93 S CA -0.975 57.171 58.200 -0.090 0.000 0.993 93 S CB 1.606 64.739 63.200 -0.111 0.000 1.110 93 S HN 0.359 nan 8.310 nan 0.000 0.534 94 I N 2.735 123.282 120.570 -0.038 0.000 2.294 94 I HA 0.269 4.439 4.170 0.000 0.000 0.295 94 I C 1.480 177.585 176.117 -0.021 0.000 1.098 94 I CA 0.088 61.374 61.300 -0.024 0.000 1.277 94 I CB -0.538 37.452 38.000 -0.017 0.000 1.434 94 I HN 0.986 nan 8.210 nan 0.000 0.498 95 G N 4.185 112.974 108.800 -0.019 0.000 2.785 95 G HA2 -0.061 3.899 3.960 0.000 0.000 0.256 95 G HA3 -0.061 3.899 3.960 0.000 0.000 0.256 95 G C 0.838 175.734 174.900 -0.006 0.000 1.248 95 G CA -0.272 44.820 45.100 -0.014 0.000 0.914 95 G HN 0.589 nan 8.290 nan 0.000 0.580 96 T N -0.540 114.012 114.554 -0.003 0.000 3.400 96 T HA 0.099 4.449 4.350 0.000 0.000 0.254 96 T C 0.817 175.521 174.700 0.007 0.000 1.153 96 T CA 0.590 62.693 62.100 0.005 0.000 1.012 96 T CB -0.477 68.394 68.868 0.005 0.000 0.994 96 T HN 0.441 nan 8.240 nan 0.000 0.555 97 R N 0.496 120.995 120.500 -0.001 0.000 2.857 97 R HA 0.207 4.547 4.340 0.000 0.000 0.216 97 R C -0.972 175.319 176.300 -0.015 0.000 1.555 97 R CA -0.177 55.919 56.100 -0.006 0.000 1.408 97 R CB 0.355 30.652 30.300 -0.005 0.000 1.553 97 R HN 0.011 nan 8.270 nan 0.000 0.708 98 D N -0.052 120.335 120.400 -0.021 0.000 2.672 98 D HA 0.202 4.842 4.640 0.000 0.000 0.287 98 D C 0.518 176.796 176.300 -0.037 0.000 1.559 98 D CA 0.046 54.031 54.000 -0.025 0.000 0.796 98 D CB 0.681 41.471 40.800 -0.017 0.000 1.181 98 D HN 0.178 nan 8.370 nan 0.000 0.458 99 I N 0.353 120.887 120.570 -0.060 0.000 3.968 99 I HA 0.295 4.465 4.170 0.000 0.000 0.328 99 I C 1.954 178.003 176.117 -0.113 0.000 1.290 99 I CA 0.410 61.657 61.300 -0.088 0.000 1.163 99 I CB -0.065 37.861 38.000 -0.125 0.000 1.024 99 I HN 0.103 nan 8.210 nan 0.000 0.413 100 A N 1.749 124.511 122.820 -0.096 0.000 1.878 100 A HA -0.152 4.168 4.320 0.000 0.000 0.213 100 A C 1.885 179.435 177.584 -0.057 0.000 1.192 100 A CA 1.418 53.403 52.037 -0.087 0.000 0.619 100 A CB -0.512 18.445 19.000 -0.071 0.000 0.837 100 A HN 0.441 nan 8.150 nan 0.000 0.446 101 D N 1.317 121.693 120.400 -0.041 0.000 3.111 101 D HA -0.322 4.318 4.640 0.000 0.000 0.190 101 D C 1.635 177.920 176.300 -0.025 0.000 1.141 101 D CA 2.650 56.634 54.000 -0.027 0.000 0.888 101 D CB -1.089 39.699 40.800 -0.020 0.000 0.905 101 D HN 0.496 nan 8.370 nan 0.000 0.497 102 A N 0.511 123.313 122.820 -0.029 0.000 1.831 102 A HA 0.118 4.438 4.320 0.000 0.000 0.213 102 A C 1.977 179.543 177.584 -0.029 0.000 1.223 102 A CA 1.656 53.679 52.037 -0.024 0.000 0.604 102 A CB -0.729 18.258 19.000 -0.022 0.000 0.878 102 A HN 0.604 nan 8.150 nan 0.000 0.450 103 V N -1.465 118.424 119.914 -0.042 0.000 2.159 103 V HA 0.231 4.351 4.120 0.000 0.000 0.296 103 V C 0.816 176.882 176.094 -0.047 0.000 1.762 103 V CA 1.226 63.499 62.300 -0.045 0.000 1.708 103 V CB -1.215 30.572 31.823 -0.060 0.000 1.484 103 V HN 0.379 nan 8.190 nan 0.000 0.512 104 T N 1.156 115.689 114.554 -0.035 0.000 3.086 104 T HA 0.537 4.887 4.350 0.000 0.000 0.250 104 T C 1.162 175.849 174.700 -0.022 0.000 1.074 104 T CA 0.885 62.966 62.100 -0.032 0.000 0.988 104 T CB 0.157 69.010 68.868 -0.026 0.000 0.988 104 T HN 0.885 nan 8.240 nan 0.000 0.530 105 A N -0.725 122.084 122.820 -0.019 0.000 2.674 105 A HA 0.815 5.135 4.320 0.000 0.000 0.274 105 A C 1.349 178.927 177.584 -0.010 0.000 1.065 105 A CA 0.460 52.490 52.037 -0.013 0.000 0.978 105 A CB -0.216 18.779 19.000 -0.010 0.000 1.242 105 A HN 0.403 nan 8.150 nan 0.000 0.583 106 A N 0.444 123.257 122.820 -0.013 0.000 2.478 106 A HA 0.537 4.857 4.320 0.000 0.000 0.210 106 A C 1.861 179.443 177.584 -0.003 0.000 1.728 106 A CA 1.201 53.233 52.037 -0.008 0.000 0.622 106 A CB -1.379 17.615 19.000 -0.011 0.000 1.231 106 A HN 0.894 nan 8.150 nan 0.000 0.497 107 G N -1.041 107.757 108.800 -0.003 0.000 2.622 107 G HA2 0.326 4.286 3.960 0.000 0.000 0.156 107 G HA3 0.326 4.286 3.960 0.000 0.000 0.156 107 G C 0.264 175.166 174.900 0.003 0.000 1.775 107 G CA 1.012 46.115 45.100 0.005 0.000 0.928 107 G HN 0.658 nan 8.290 nan 0.000 0.384 108 V N 0.004 119.920 119.914 0.004 0.000 2.850 108 V HA 0.385 4.505 4.120 0.000 0.000 0.315 108 V C -0.384 175.708 176.094 -0.002 0.000 1.064 108 V CA -0.702 61.600 62.300 0.003 0.000 0.979 108 V CB 1.804 33.632 31.823 0.007 0.000 1.039 108 V HN 0.580 nan 8.190 nan 0.000 0.452 109 E N 1.317 121.515 120.200 -0.003 0.000 2.200 109 E HA 0.546 4.896 4.350 0.000 0.000 0.283 109 E C -0.449 176.149 176.600 -0.002 0.000 1.015 109 E CA -0.258 56.138 56.400 -0.006 0.000 0.819 109 E CB 1.846 31.542 29.700 -0.006 0.000 1.081 109 E HN 0.616 nan 8.360 nan 0.000 0.397 110 V N -0.805 119.107 119.914 -0.004 0.000 3.149 110 V HA 0.962 5.082 4.120 0.000 0.000 0.310 110 V C -1.105 174.990 176.094 0.002 0.000 1.353 110 V CA -0.707 61.595 62.300 0.004 0.000 1.040 110 V CB 1.703 33.536 31.823 0.017 0.000 1.136 110 V HN 0.629 nan 8.190 nan 0.000 0.477 111 A N 0.902 123.729 122.820 0.011 0.000 2.503 111 A HA 0.651 4.971 4.320 0.000 0.000 0.275 111 A C -0.783 176.814 177.584 0.022 0.000 1.339 111 A CA -0.605 51.438 52.037 0.010 0.000 0.984 111 A CB -0.055 18.947 19.000 0.003 0.000 1.382 111 A HN 0.741 nan 8.150 nan 0.000 0.609 112 K N -0.000 120.425 120.400 0.042 0.000 2.536 112 K HA 0.643 4.963 4.320 0.000 0.000 0.269 112 K C -0.231 176.420 176.600 0.085 0.000 0.965 112 K CA -0.209 56.109 56.287 0.051 0.000 0.860 112 K CB 1.982 34.510 32.500 0.046 0.000 1.423 112 K HN 0.818 nan 8.250 nan 0.000 0.438 113 S N -0.248 115.492 115.700 0.068 0.000 2.514 113 S HA 0.192 4.662 4.470 0.000 0.000 0.179 113 S C -0.442 174.201 174.600 0.070 0.000 1.409 113 S CA -0.614 57.637 58.200 0.085 0.000 1.138 113 S CB -0.359 62.870 63.200 0.050 0.000 1.217 113 S HN 0.461 nan 8.310 nan 0.000 0.493 114 E N 2.493 122.739 120.200 0.077 0.000 2.443 114 E HA 0.084 4.434 4.350 0.000 0.000 0.310 114 E C 0.596 177.186 176.600 -0.016 0.000 1.202 114 E CA -0.345 56.044 56.400 -0.019 0.000 1.301 114 E CB -0.224 29.396 29.700 -0.134 0.000 1.104 114 E HN 0.726 nan 8.360 nan 0.000 0.487 115 V N 0.013 119.942 119.914 0.025 0.000 2.720 115 V HA -0.084 4.036 4.120 0.000 0.000 0.307 115 V C 1.143 177.241 176.094 0.006 0.000 1.071 115 V CA 0.244 62.567 62.300 0.038 0.000 1.199 115 V CB 1.222 33.061 31.823 0.026 0.000 0.900 115 V HN 0.543 nan 8.190 nan 0.000 0.494 116 R N 3.298 123.816 120.500 0.030 0.000 2.194 116 R HA 0.425 4.765 4.340 0.000 0.000 0.194 116 R C 0.472 176.787 176.300 0.025 0.000 0.985 116 R CA -0.097 56.011 56.100 0.015 0.000 1.104 116 R CB 0.207 30.522 30.300 0.026 0.000 1.092 116 R HN 0.731 nan 8.270 nan 0.000 0.555 117 L N 4.080 125.322 121.223 0.033 0.000 2.287 117 L HA 0.424 4.764 4.340 0.000 0.000 0.280 117 L C -1.859 175.016 176.870 0.008 0.000 1.055 117 L CA -1.870 52.982 54.840 0.020 0.000 0.863 117 L CB 1.866 43.936 42.059 0.017 0.000 1.245 117 L HN 0.125 nan 8.230 nan 0.000 0.432 118 P HA 0.037 nan 4.420 nan 0.000 0.262 118 P C -0.547 176.750 177.300 -0.005 0.000 1.647 118 P CA 0.214 63.314 63.100 -0.001 0.000 0.865 118 P CB -0.083 31.616 31.700 -0.001 0.000 1.834 119 N N -0.061 118.634 118.700 -0.009 0.000 2.815 119 N HA 0.413 5.153 4.740 0.000 0.000 0.315 119 N C 1.209 176.706 175.510 -0.021 0.000 1.320 119 N CA -0.537 52.504 53.050 -0.015 0.000 0.846 119 N CB 0.462 38.939 38.487 -0.018 0.000 1.344 119 N HN -0.104 nan 8.380 nan 0.000 0.593 120 G N -0.351 108.434 108.800 -0.025 0.000 3.094 120 G HA2 0.142 4.102 3.960 0.000 0.000 0.208 120 G HA3 0.142 4.102 3.960 0.000 0.000 0.208 120 G C -0.216 174.659 174.900 -0.040 0.000 1.189 120 G CA 0.429 45.509 45.100 -0.032 0.000 0.856 120 G HN 1.167 nan 8.290 nan 0.000 0.510 121 V N -2.219 117.670 119.914 -0.041 0.000 4.760 121 V HA -0.244 3.876 4.120 0.000 0.000 0.419 121 V C 0.313 176.365 176.094 -0.070 0.000 0.686 121 V CA -0.877 61.390 62.300 -0.055 0.000 1.642 121 V CB -2.108 29.688 31.823 -0.046 0.000 1.965 121 V HN 0.164 nan 8.190 nan 0.000 0.481 122 L N 4.670 125.839 121.223 -0.090 0.000 2.628 122 L HA 0.122 4.462 4.340 0.000 0.000 0.292 122 L C 1.459 178.283 176.870 -0.077 0.000 1.250 122 L CA 1.320 56.107 54.840 -0.088 0.000 0.892 122 L CB -0.118 41.869 42.059 -0.120 0.000 1.138 122 L HN 0.752 nan 8.230 nan 0.000 0.502 123 R N 2.484 122.964 120.500 -0.033 0.000 2.332 123 R HA 0.426 4.766 4.340 0.000 0.000 0.306 123 R C -0.103 176.210 176.300 0.021 0.000 1.117 123 R CA -0.122 55.975 56.100 -0.003 0.000 1.108 123 R CB 0.582 30.889 30.300 0.012 0.000 1.126 123 R HN 0.885 nan 8.270 nan 0.000 0.548 124 T N -3.629 110.948 114.554 0.039 0.000 2.574 124 T HA 0.116 4.466 4.350 0.000 0.000 0.224 124 T C 1.399 176.155 174.700 0.093 0.000 0.792 124 T CA 0.118 62.260 62.100 0.069 0.000 1.317 124 T CB 0.406 69.326 68.868 0.087 0.000 1.590 124 T HN 0.178 nan 8.240 nan 0.000 0.456 125 T N 0.299 114.919 114.554 0.109 0.000 2.427 125 T HA -0.005 4.345 4.350 0.000 0.000 0.244 125 T C 1.586 176.339 174.700 0.088 0.000 1.325 125 T CA 4.184 66.332 62.100 0.082 0.000 1.173 125 T CB -1.394 67.504 68.868 0.050 0.000 0.859 125 T HN 1.677 nan 8.240 nan 0.000 0.415 126 G N 0.761 109.647 108.800 0.143 0.000 4.332 126 G HA2 -0.009 3.951 3.960 0.000 0.000 0.198 126 G HA3 -0.009 3.951 3.960 0.000 0.000 0.198 126 G C -0.217 174.785 174.900 0.170 0.000 1.460 126 G CA 0.293 45.472 45.100 0.132 0.000 0.900 126 G HN 0.901 nan 8.290 nan 0.000 0.325 127 E N 1.378 121.608 120.200 0.050 0.000 2.217 127 E HA 0.557 4.907 4.350 0.000 0.000 0.279 127 E C -0.770 175.748 176.600 -0.136 0.000 1.068 127 E CA -0.100 56.295 56.400 -0.008 0.000 0.882 127 E CB 0.604 30.274 29.700 -0.050 0.000 1.039 127 E HN 0.585 nan 8.360 nan 0.000 0.418 128 H N 1.602 120.674 119.070 0.004 0.000 2.895 128 H HA 0.308 4.864 4.556 0.000 0.000 0.373 128 H C -1.090 174.244 175.328 0.010 0.000 1.174 128 H CA -0.850 55.202 56.048 0.007 0.000 1.144 128 H CB 1.987 31.755 29.762 0.009 0.000 1.793 128 H HN 0.541 nan 8.280 nan 0.000 0.551 129 E N 2.364 122.639 120.200 0.125 0.000 2.518 129 E HA 0.209 4.559 4.350 0.000 0.000 0.240 129 E C 0.104 176.751 176.600 0.078 0.000 0.996 129 E CA -0.255 56.192 56.400 0.078 0.000 0.768 129 E CB 1.526 31.245 29.700 0.032 0.000 1.329 129 E HN 0.412 nan 8.360 nan 0.000 0.408 130 V N -0.007 119.964 119.914 0.095 0.000 2.693 130 V HA 0.211 4.331 4.120 0.000 0.000 0.223 130 V C 1.209 177.358 176.094 0.092 0.000 1.131 130 V CA 1.444 63.793 62.300 0.081 0.000 1.177 130 V CB -0.134 31.743 31.823 0.090 0.000 0.852 130 V HN 0.604 nan 8.190 nan 0.000 0.507 131 S N -1.648 114.159 115.700 0.180 0.000 4.419 131 S HA 0.180 4.650 4.470 0.000 0.000 0.161 131 S C 0.195 175.021 174.600 0.376 0.000 1.008 131 S CA 0.376 58.754 58.200 0.297 0.000 1.336 131 S CB -0.153 63.303 63.200 0.427 0.000 1.536 131 S HN 1.614 nan 8.310 nan 0.000 0.429 132 F N 1.931 121.958 119.950 0.128 0.000 2.176 132 F HA -0.066 4.461 4.527 0.000 0.000 0.326 132 F C -0.508 175.325 175.800 0.054 0.000 1.164 132 F CA 0.562 58.607 58.000 0.074 0.000 0.945 132 F CB -0.008 39.022 39.000 0.049 0.000 4.064 132 F HN 0.629 nan 8.300 nan 0.000 0.208 133 Q N 3.801 122.794 119.800 -1.345 0.000 2.369 133 Q HA 0.483 4.823 4.340 0.000 0.000 0.247 133 Q C 0.293 175.867 176.000 -0.709 0.000 1.083 133 Q CA 0.312 55.568 55.803 -0.912 0.000 0.905 133 Q CB 0.676 28.948 28.738 -0.778 0.000 1.305 133 Q HN 1.000 nan 8.270 nan 0.000 0.465 134 V N 0.668 120.430 119.914 -0.253 0.000 3.431 134 V HA 0.434 4.554 4.120 0.000 0.000 0.253 134 V C 0.415 176.417 176.094 -0.154 0.000 1.184 134 V CA 0.579 62.835 62.300 -0.073 0.000 1.104 134 V CB -0.524 31.342 31.823 0.072 0.000 0.799 134 V HN 0.831 nan 8.190 nan 0.000 0.462 135 H N -0.811 118.150 119.070 -0.181 0.000 2.848 135 H HA 0.318 4.874 4.556 -0.000 0.000 0.264 135 H C 0.408 175.615 175.328 -0.202 0.000 1.474 135 H CA 0.017 55.969 56.048 -0.159 0.000 1.149 135 H CB 0.896 30.587 29.762 -0.118 0.000 1.843 135 H HN -0.006 nan 8.280 nan 0.000 0.583 136 S N -0.156 115.588 115.700 0.073 0.000 2.786 136 S HA 0.023 4.493 4.470 0.000 0.000 0.223 136 S C 0.847 175.380 174.600 -0.112 0.000 0.956 136 S CA 1.277 59.451 58.200 -0.043 0.000 0.961 136 S CB 0.173 63.365 63.200 -0.012 0.000 0.784 136 S HN 0.587 nan 8.310 nan 0.000 0.519 137 E N 0.753 120.840 120.200 -0.187 0.000 3.407 137 E HA 0.087 4.437 4.350 0.000 0.000 0.276 137 E C 0.550 176.846 176.600 -0.506 0.000 1.206 137 E CA 0.553 56.808 56.400 -0.242 0.000 1.953 137 E CB -0.370 29.251 29.700 -0.132 0.000 2.046 137 E HN 0.264 nan 8.360 nan 0.000 0.950 138 V N -0.427 119.266 119.914 -0.368 0.000 3.857 138 V HA 0.481 4.601 4.120 0.000 0.000 0.275 138 V C 0.443 176.081 176.094 -0.760 0.000 0.992 138 V CA 0.129 62.227 62.300 -0.337 0.000 0.998 138 V CB -0.128 31.663 31.823 -0.053 0.000 1.234 138 V HN 0.263 nan 8.190 nan 0.000 0.438 139 F N -1.503 118.481 119.950 0.056 0.000 3.456 139 F HA 0.937 5.464 4.527 0.000 0.000 0.329 139 F C 0.170 176.020 175.800 0.083 0.000 1.251 139 F CA -0.217 57.822 58.000 0.065 0.000 0.964 139 F CB 0.748 39.780 39.000 0.053 0.000 1.587 139 F HN 0.944 nan 8.300 nan 0.000 0.522 140 A N 0.206 123.222 122.820 0.327 0.000 2.586 140 A HA 0.704 5.024 4.320 0.000 0.000 0.291 140 A C -2.075 175.600 177.584 0.152 0.000 1.062 140 A CA -0.950 51.206 52.037 0.198 0.000 0.666 140 A CB 1.887 20.996 19.000 0.181 0.000 1.281 140 A HN 0.707 nan 8.150 nan 0.000 0.421 141 K N -0.105 120.354 120.400 0.098 0.000 2.535 141 K HA 0.783 5.103 4.320 0.000 0.000 0.250 141 K C -0.663 175.963 176.600 0.043 0.000 0.948 141 K CA -0.522 55.805 56.287 0.066 0.000 0.796 141 K CB 1.994 34.522 32.500 0.046 0.000 1.216 141 K HN 1.771 nan 8.250 nan 0.000 0.432 142 V N -0.790 119.145 119.914 0.034 0.000 3.096 142 V HA 0.717 4.837 4.120 0.000 0.000 0.310 142 V C -0.889 175.214 176.094 0.014 0.000 1.438 142 V CA -0.884 61.426 62.300 0.017 0.000 1.042 142 V CB 1.053 32.879 31.823 0.005 0.000 1.069 142 V HN 0.912 nan 8.190 nan 0.000 0.470 143 I N -1.435 119.139 120.570 0.006 0.000 3.595 143 I HA 0.981 5.151 4.170 0.000 0.000 0.289 143 I C -0.770 175.351 176.117 0.007 0.000 1.145 143 I CA -1.383 59.921 61.300 0.007 0.000 1.071 143 I CB 1.893 39.891 38.000 -0.004 0.000 1.364 143 I HN 0.488 nan 8.210 nan 0.000 0.486 144 V N 2.108 122.029 119.914 0.011 0.000 2.532 144 V HA 0.436 4.556 4.120 0.000 0.000 0.294 144 V C -1.212 174.889 176.094 0.012 0.000 1.036 144 V CA -0.367 61.941 62.300 0.013 0.000 0.876 144 V CB 1.152 32.992 31.823 0.028 0.000 1.012 144 V HN 0.867 nan 8.190 nan 0.000 0.432 145 N N 4.211 122.914 118.700 0.005 0.000 2.425 145 N HA 0.543 5.283 4.740 0.000 0.000 0.268 145 N C -0.122 175.393 175.510 0.008 0.000 0.991 145 N CA -0.423 52.630 53.050 0.005 0.000 0.931 145 N CB 1.882 40.369 38.487 0.001 0.000 1.130 145 N HN 0.580 nan 8.380 nan 0.000 0.493 146 V N 1.433 121.354 119.914 0.012 0.000 3.766 146 V HA 0.475 4.595 4.120 0.000 0.000 0.286 146 V C 0.025 176.125 176.094 0.010 0.000 1.055 146 V CA -0.463 61.845 62.300 0.014 0.000 1.060 146 V CB 0.351 32.185 31.823 0.019 0.000 1.210 146 V HN 0.339 nan 8.190 nan 0.000 0.457 147 V N 0.816 120.737 119.914 0.012 0.000 2.483 147 V HA 0.691 4.811 4.120 0.000 0.000 0.297 147 V C 0.364 176.464 176.094 0.010 0.000 1.027 147 V CA 0.039 62.344 62.300 0.009 0.000 0.855 147 V CB 1.213 33.041 31.823 0.008 0.000 0.995 147 V HN 1.274 nan 8.190 nan 0.000 0.424 148 A N 4.903 127.727 122.820 0.007 0.000 3.016 148 A HA 0.746 5.066 4.320 0.000 0.000 0.303 148 A C 0.102 177.690 177.584 0.005 0.000 1.507 148 A CA -0.162 51.879 52.037 0.007 0.000 1.196 148 A CB -0.364 18.639 19.000 0.005 0.000 1.169 148 A HN 1.003 nan 8.150 nan 0.000 0.544 149 E N 0.000 120.204 120.200 0.006 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.403 56.400 0.005 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440