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 3afp_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT SSGAAVVNFT VASTPXXXXX XXXEWKDGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVTGR LKQRSFEXRE GEKRTVVEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 4 D N 1.420 121.818 120.400 -0.003 0.000 2.399 4 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 4 D C 0.187 176.486 176.300 -0.001 0.000 1.133 4 D CA 0.808 54.807 54.000 -0.003 0.000 0.890 4 D CB 1.296 42.096 40.800 -0.000 0.000 1.201 4 D HN -0.026 nan 8.370 nan 0.000 0.432 5 T N 1.496 116.050 114.554 -0.001 0.000 2.728 5 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 5 T C 0.544 175.246 174.700 0.003 0.000 0.940 5 T CA -0.597 61.503 62.100 0.000 0.000 1.013 5 T CB 0.530 69.397 68.868 -0.002 0.000 0.912 5 T HN 0.360 nan 8.240 nan 0.000 0.484 6 T N 1.755 116.312 114.554 0.005 0.000 2.944 6 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 6 T C -0.247 174.459 174.700 0.009 0.000 1.010 6 T CA -0.908 61.197 62.100 0.009 0.000 1.025 6 T CB 1.326 70.201 68.868 0.011 0.000 1.079 6 T HN 0.579 nan 8.240 nan 0.000 0.516 7 I N -0.138 120.440 120.570 0.013 0.000 2.918 7 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 7 I C -1.407 174.721 176.117 0.018 0.000 1.312 7 I CA -0.595 60.713 61.300 0.013 0.000 1.007 7 I CB 2.468 40.474 38.000 0.011 0.000 1.281 7 I HN 0.784 nan 8.210 nan 0.000 0.440 8 T N 7.049 121.613 114.554 0.017 0.000 2.824 8 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 8 T C -0.869 173.844 174.700 0.021 0.000 0.993 8 T CA -0.304 61.809 62.100 0.022 0.000 0.967 8 T CB 1.329 70.208 68.868 0.018 0.000 0.960 8 T HN 0.443 nan 8.240 nan 0.000 0.441 9 I N 2.946 123.533 120.570 0.028 0.000 2.608 9 I HA 0.697 4.867 4.170 -0.000 0.000 0.295 9 I C -1.427 174.708 176.117 0.030 0.000 1.049 9 I CA -0.977 60.337 61.300 0.023 0.000 1.063 9 I CB 1.539 39.552 38.000 0.022 0.000 1.248 9 I HN 0.324 nan 8.210 nan 0.000 0.424 10 V N 6.940 126.866 119.914 0.020 0.000 2.409 10 V HA 0.926 5.045 4.120 -0.000 0.000 0.291 10 V C 0.319 176.424 176.094 0.018 0.000 1.020 10 V CA 0.024 62.339 62.300 0.025 0.000 0.848 10 V CB 0.773 32.612 31.823 0.026 0.000 0.990 10 V HN 1.015 nan 8.190 nan 0.000 0.430 11 G N 4.315 113.129 108.800 0.024 0.000 2.500 11 G HA2 0.391 4.350 3.960 -0.000 0.000 0.299 11 G HA3 0.391 4.350 3.960 -0.000 0.000 0.299 11 G C -1.722 173.192 174.900 0.022 0.000 1.242 11 G CA -0.834 44.272 45.100 0.009 0.000 0.859 11 G HN 0.566 nan 8.290 nan 0.000 0.481 12 N N -0.499 118.208 118.700 0.012 0.000 2.361 12 N HA 0.590 5.330 4.740 -0.000 0.000 0.302 12 N C -0.722 174.815 175.510 0.045 0.000 1.074 12 N CA -0.642 52.423 53.050 0.025 0.000 0.850 12 N CB 2.116 40.617 38.487 0.025 0.000 1.228 12 N HN 0.301 nan 8.380 nan 0.000 0.491 13 L N 1.524 122.767 121.223 0.033 0.000 2.513 13 L HA 0.043 4.382 4.340 -0.000 0.000 0.272 13 L C 1.840 178.760 176.870 0.083 0.000 1.187 13 L CA 0.648 55.523 54.840 0.057 0.000 0.895 13 L CB 0.166 42.209 42.059 -0.026 0.000 1.147 13 L HN 0.840 nan 8.230 nan 0.000 0.483 14 T N 0.153 114.787 114.554 0.134 0.000 3.035 14 T HA 0.387 4.737 4.350 -0.000 0.000 0.268 14 T C 0.590 175.342 174.700 0.087 0.000 1.109 14 T CA 0.529 62.710 62.100 0.135 0.000 1.119 14 T CB 0.061 69.042 68.868 0.189 0.000 0.900 14 T HN 0.671 nan 8.240 nan 0.000 0.503 15 A N 0.414 123.279 122.820 0.074 0.000 2.586 15 A HA 0.554 4.874 4.320 -0.000 0.000 0.290 15 A C -1.687 175.916 177.584 0.032 0.000 1.086 15 A CA -1.012 51.053 52.037 0.047 0.000 0.665 15 A CB 0.568 19.595 19.000 0.045 0.000 1.279 15 A HN 0.155 nan 8.150 nan 0.000 0.423 16 D N 2.500 122.908 120.400 0.014 0.000 2.525 16 D HA 0.317 4.957 4.640 -0.000 0.000 0.235 16 D C -1.983 174.320 176.300 0.006 0.000 1.137 16 D CA 0.127 54.126 54.000 -0.003 0.000 0.868 16 D CB 0.242 41.040 40.800 -0.003 0.000 1.180 16 D HN 0.284 nan 8.370 nan 0.000 0.465 17 P HA -0.009 nan 4.420 nan 0.000 0.269 17 P C 0.632 177.936 177.300 0.006 0.000 1.209 17 P CA -0.149 62.959 63.100 0.013 0.000 0.776 17 P CB 0.898 32.560 31.700 -0.063 0.000 0.876 18 E N 3.306 123.514 120.200 0.013 0.000 1.999 18 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 18 E C -0.049 176.515 176.600 -0.060 0.000 0.995 18 E CA 0.028 56.412 56.400 -0.026 0.000 0.825 18 E CB -0.378 29.297 29.700 -0.043 0.000 0.777 18 E HN 0.146 nan 8.360 nan 0.000 0.459 19 L N 0.925 122.077 121.223 -0.118 0.000 2.431 19 L HA -0.095 4.245 4.340 -0.000 0.000 0.621 19 L C -1.527 175.204 176.870 -0.233 0.000 1.001 19 L CA 0.682 55.402 54.840 -0.201 0.000 1.325 19 L CB -0.232 41.747 42.059 -0.132 0.000 1.972 19 L HN 0.441 nan 8.230 nan 0.000 0.953 20 R N 3.961 124.227 120.500 -0.390 0.000 2.869 20 R HA 0.740 5.080 4.340 -0.000 0.000 0.263 20 R C -1.186 174.729 176.300 -0.642 0.000 1.066 20 R CA -0.671 55.243 56.100 -0.309 0.000 0.960 20 R CB 1.096 31.316 30.300 -0.133 0.000 1.221 20 R HN 0.331 nan 8.270 nan 0.000 0.474 21 F N -0.162 119.792 119.950 0.007 0.000 2.520 21 F HA 0.364 4.891 4.527 -0.000 0.000 0.322 21 F C 1.181 177.018 175.800 0.062 0.000 1.103 21 F CA -0.617 57.407 58.000 0.040 0.000 0.926 21 F CB 1.970 40.992 39.000 0.036 0.000 1.154 21 F HN 0.510 nan 8.300 nan 0.000 0.453 22 T N -1.716 112.990 114.554 0.253 0.000 2.814 22 T HA 0.226 4.576 4.350 -0.000 0.000 0.284 22 T C 1.237 176.041 174.700 0.174 0.000 0.998 22 T CA -0.317 61.909 62.100 0.209 0.000 0.935 22 T CB 0.975 69.996 68.868 0.254 0.000 1.167 22 T HN 0.474 nan 8.240 nan 0.000 0.545 23 S N 1.156 116.933 115.700 0.130 0.000 2.359 23 S HA -0.167 4.302 4.470 -0.000 0.000 0.223 23 S C 2.303 176.958 174.600 0.091 0.000 1.039 23 S CA 1.893 60.150 58.200 0.094 0.000 1.042 23 S CB -1.000 62.242 63.200 0.070 0.000 0.915 23 S HN 0.987 nan 8.310 nan 0.000 0.439 24 S N 0.735 116.493 115.700 0.096 0.000 2.584 24 S HA 0.187 4.657 4.470 -0.000 0.000 0.240 24 S C 1.450 176.111 174.600 0.102 0.000 0.975 24 S CA 0.908 59.157 58.200 0.082 0.000 0.949 24 S CB -0.635 62.606 63.200 0.069 0.000 0.761 24 S HN 1.020 nan 8.310 nan 0.000 0.536 25 G N 0.252 109.137 108.800 0.142 0.000 2.136 25 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.242 25 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.242 25 G C 0.116 175.185 174.900 0.281 0.000 0.989 25 G CA -0.076 45.130 45.100 0.178 0.000 0.682 25 G HN 1.371 nan 8.290 nan 0.000 0.522 26 A N 0.067 123.048 122.820 0.269 0.000 2.320 26 A HA 0.875 5.195 4.320 -0.000 0.000 0.287 26 A C 0.904 178.644 177.584 0.260 0.000 1.181 26 A CA 0.765 52.969 52.037 0.279 0.000 0.831 26 A CB 0.660 19.819 19.000 0.265 0.000 1.102 26 A HN 2.091 nan 8.150 nan 0.000 0.513 27 A N 2.175 125.086 122.820 0.151 0.000 2.520 27 A HA 0.469 4.789 4.320 -0.000 0.000 0.245 27 A C 0.118 177.586 177.584 -0.193 0.000 1.072 27 A CA 0.114 51.999 52.037 -0.253 0.000 0.761 27 A CB 0.057 18.930 19.000 -0.212 0.000 1.004 27 A HN 1.799 nan 8.150 nan 0.000 0.499 28 V N 4.037 123.676 119.914 -0.459 0.000 2.735 28 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 28 V C -0.853 174.905 176.094 -0.559 0.000 1.061 28 V CA -0.446 61.402 62.300 -0.753 0.000 0.913 28 V CB 2.071 33.193 31.823 -1.169 0.000 1.005 28 V HN 0.745 nan 8.190 nan 0.000 0.428 29 V N 5.970 125.585 119.914 -0.499 0.000 2.531 29 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 29 V C -0.492 175.483 176.094 -0.198 0.000 1.034 29 V CA -0.726 61.425 62.300 -0.247 0.000 0.865 29 V CB 2.211 33.984 31.823 -0.085 0.000 0.995 29 V HN 1.004 nan 8.190 nan 0.000 0.424 30 N N 4.622 123.245 118.700 -0.129 0.000 2.399 30 N HA 0.844 5.584 4.740 -0.000 0.000 0.295 30 N C -0.934 174.609 175.510 0.055 0.000 1.048 30 N CA -0.366 52.605 53.050 -0.133 0.000 0.886 30 N CB 1.619 40.023 38.487 -0.139 0.000 1.185 30 N HN 0.598 nan 8.380 nan 0.000 0.487 31 F N -2.272 117.641 119.950 -0.061 0.000 2.686 31 F HA 0.676 5.203 4.527 -0.001 0.000 0.311 31 F C -0.917 174.884 175.800 0.002 0.000 1.128 31 F CA -0.978 57.005 58.000 -0.028 0.000 0.946 31 F CB 1.115 40.098 39.000 -0.028 0.000 1.336 31 F HN 0.086 nan 8.300 nan 0.000 0.457 32 T N 1.875 116.566 114.554 0.229 0.000 2.807 32 T HA 0.596 4.945 4.350 -0.000 0.000 0.279 32 T C -0.955 173.906 174.700 0.269 0.000 0.993 32 T CA -0.605 61.597 62.100 0.171 0.000 0.970 32 T CB 1.668 70.628 68.868 0.154 0.000 0.950 32 T HN 0.579 nan 8.240 nan 0.000 0.441 33 V N 3.034 123.079 119.914 0.217 0.000 2.383 33 V HA 0.631 4.751 4.120 -0.000 0.000 0.275 33 V C 0.374 176.491 176.094 0.038 0.000 1.036 33 V CA -0.854 61.544 62.300 0.163 0.000 0.889 33 V CB 1.018 32.938 31.823 0.162 0.000 0.985 33 V HN 1.055 nan 8.190 nan 0.000 0.459 34 A N 3.981 126.777 122.820 -0.039 0.000 2.260 34 A HA 0.639 4.959 4.320 -0.000 0.000 0.312 34 A C 0.218 177.635 177.584 -0.279 0.000 1.321 34 A CA -0.246 51.578 52.037 -0.355 0.000 0.928 34 A CB 0.818 19.614 19.000 -0.339 0.000 1.158 34 A HN 0.753 nan 8.150 nan 0.000 0.542 35 S N 2.481 117.991 115.700 -0.317 0.000 2.438 35 S HA 0.573 5.043 4.470 -0.000 0.000 0.316 35 S C 0.079 174.531 174.600 -0.246 0.000 1.084 35 S CA -0.010 58.071 58.200 -0.197 0.000 1.107 35 S CB 0.272 63.395 63.200 -0.128 0.000 0.981 35 S HN 1.170 nan 8.310 nan 0.000 0.466 36 T N 4.039 118.478 114.554 -0.191 0.000 2.842 36 T HA 0.631 4.981 4.350 -0.000 0.000 0.308 36 T C -2.325 172.220 174.700 -0.258 0.000 1.041 36 T CA -1.618 60.350 62.100 -0.219 0.000 0.964 36 T CB 0.602 69.360 68.868 -0.183 0.000 0.972 36 T HN 0.443 nan 8.240 nan 0.000 0.460 47 W N 1.489 122.793 121.300 0.006 0.000 1.340 47 W HA 0.432 5.091 4.660 -0.001 0.000 0.301 47 W C 0.369 176.890 176.519 0.003 0.000 0.834 47 W CA -0.862 56.486 57.345 0.005 0.000 2.473 47 W CB -0.193 29.270 29.460 0.006 0.000 1.837 47 W HN 1.041 nan 8.180 nan 0.000 0.528 48 K N 0.457 121.130 120.400 0.456 0.000 1.824 48 K HA -0.325 3.995 4.320 -0.000 0.000 0.120 48 K C -0.888 175.845 176.600 0.221 0.000 1.268 48 K CA 1.731 58.178 56.287 0.267 0.000 0.420 48 K CB -1.264 31.310 32.500 0.123 0.000 0.586 48 K HN 0.135 nan 8.250 nan 0.000 0.907 49 D N 0.097 120.503 120.400 0.010 0.000 2.549 49 D HA 0.496 5.136 4.640 -0.000 0.000 0.251 49 D C 0.172 176.336 176.300 -0.227 0.000 1.153 49 D CA 0.342 54.250 54.000 -0.154 0.000 0.861 49 D CB 1.575 42.335 40.800 -0.067 0.000 1.207 49 D HN 0.693 nan 8.370 nan 0.000 0.543 50 G N 1.322 109.867 108.800 -0.425 0.000 2.570 50 G HA2 0.287 4.247 3.960 -0.000 0.000 0.276 50 G HA3 0.287 4.247 3.960 -0.000 0.000 0.276 50 G C -0.223 174.551 174.900 -0.211 0.000 1.346 50 G CA -0.579 44.327 45.100 -0.324 0.000 1.034 50 G HN 0.523 nan 8.290 nan 0.000 0.512 51 E N -0.274 119.831 120.200 -0.157 0.000 2.290 51 E HA 0.482 4.832 4.350 -0.000 0.000 0.277 51 E C 0.151 176.680 176.600 -0.118 0.000 1.035 51 E CA -0.505 55.836 56.400 -0.097 0.000 0.873 51 E CB 1.035 30.700 29.700 -0.058 0.000 1.029 51 E HN 0.481 nan 8.360 nan 0.000 0.419 52 A N 3.658 126.419 122.820 -0.098 0.000 2.386 52 A HA 0.353 4.673 4.320 -0.000 0.000 0.248 52 A C -0.556 176.910 177.584 -0.196 0.000 1.082 52 A CA -0.585 51.322 52.037 -0.218 0.000 0.789 52 A CB 0.422 19.231 19.000 -0.318 0.000 1.025 52 A HN 0.569 nan 8.150 nan 0.000 0.490 53 L N 1.698 122.726 121.223 -0.324 0.000 2.356 53 L HA 0.723 5.063 4.340 -0.000 0.000 0.277 53 L C -1.673 174.995 176.870 -0.336 0.000 0.996 53 L CA -0.227 54.504 54.840 -0.182 0.000 0.822 53 L CB 1.047 43.044 42.059 -0.104 0.000 1.256 53 L HN 0.497 nan 8.230 nan 0.000 0.413 54 F N 6.133 126.082 119.950 -0.001 0.000 2.347 54 F HA 0.510 5.037 4.527 0.000 0.000 0.366 54 F C -0.375 175.426 175.800 0.001 0.000 1.107 54 F CA -0.470 57.533 58.000 0.006 0.000 1.058 54 F CB 1.058 40.061 39.000 0.004 0.000 1.236 54 F HN 0.210 nan 8.300 nan 0.000 0.456 55 L N 4.505 125.796 121.223 0.114 0.000 2.287 55 L HA 0.522 4.861 4.340 -0.000 0.000 0.287 55 L C 0.226 177.110 176.870 0.024 0.000 1.022 55 L CA -0.834 54.042 54.840 0.061 0.000 0.814 55 L CB 1.410 43.482 42.059 0.022 0.000 1.217 55 L HN 0.512 nan 8.230 nan 0.000 0.420 56 R N 1.968 122.466 120.500 -0.004 0.000 2.401 56 R HA 0.354 4.693 4.340 -0.000 0.000 0.299 56 R C -0.952 175.238 176.300 -0.182 0.000 1.064 56 R CA -0.259 55.795 56.100 -0.078 0.000 1.000 56 R CB 0.693 30.968 30.300 -0.042 0.000 0.973 56 R HN 0.580 nan 8.270 nan 0.000 0.438 57 C N 2.773 121.828 119.300 -0.408 0.000 2.561 57 C HA 0.496 4.956 4.460 -0.000 0.000 0.319 57 C C -0.511 174.096 174.990 -0.639 0.000 1.198 57 C CA -1.074 57.580 59.018 -0.606 0.000 1.665 57 C CB 1.337 28.406 27.740 -1.118 0.000 2.258 57 C HN 0.973 nan 8.230 nan 0.000 0.493 58 N N 1.102 119.574 118.700 -0.380 0.000 2.284 58 N HA 0.822 5.562 4.740 -0.000 0.000 0.289 58 N C -1.360 174.061 175.510 -0.149 0.000 1.179 58 N CA -0.617 52.251 53.050 -0.304 0.000 0.774 58 N CB 1.413 39.772 38.487 -0.213 0.000 1.548 58 N HN 0.794 nan 8.380 nan 0.000 0.473 59 I N -0.417 120.015 120.570 -0.229 0.000 2.913 59 I HA 0.628 4.798 4.170 -0.000 0.000 0.302 59 I C -1.680 174.258 176.117 -0.299 0.000 1.246 59 I CA -0.721 60.558 61.300 -0.034 0.000 1.010 59 I CB 1.515 39.589 38.000 0.122 0.000 1.259 59 I HN 0.683 nan 8.210 nan 0.000 0.434 60 W N 5.315 126.624 121.300 0.016 0.000 2.902 60 W HA 0.798 5.458 4.660 -0.001 0.000 0.346 60 W C 0.124 176.645 176.519 0.002 0.000 1.139 60 W CA 0.021 57.364 57.345 -0.003 0.000 1.139 60 W CB 1.151 30.610 29.460 -0.002 0.000 1.439 60 W HN 0.614 nan 8.180 nan 0.000 0.558 61 R N -0.161 120.478 120.500 0.231 0.000 4.005 61 R HA -0.286 4.054 4.340 -0.000 0.000 0.382 61 R C 1.234 177.593 176.300 0.098 0.000 0.241 61 R CA 1.280 57.477 56.100 0.163 0.000 1.232 61 R CB -1.104 29.296 30.300 0.166 0.000 1.072 61 R HN 0.520 nan 8.270 nan 0.000 0.528 62 E N 0.361 120.617 120.200 0.092 0.000 2.058 62 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 62 E C 1.992 178.623 176.600 0.053 0.000 0.997 62 E CA 2.123 58.566 56.400 0.070 0.000 0.801 62 E CB -0.354 29.383 29.700 0.063 0.000 0.746 62 E HN 0.524 nan 8.360 nan 0.000 0.450 63 A N 0.943 123.799 122.820 0.060 0.000 1.927 63 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 63 A C 2.385 179.987 177.584 0.030 0.000 1.185 63 A CA 2.473 54.540 52.037 0.050 0.000 0.639 63 A CB -1.019 18.025 19.000 0.073 0.000 0.820 63 A HN 0.306 nan 8.150 nan 0.000 0.451 64 A N -0.529 122.304 122.820 0.021 0.000 1.930 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 64 A C 1.921 179.475 177.584 -0.050 0.000 1.175 64 A CA 1.608 53.623 52.037 -0.036 0.000 0.627 64 A CB -0.479 18.450 19.000 -0.118 0.000 0.815 64 A HN 0.671 nan 8.150 nan 0.000 0.443 65 E N 0.056 120.243 120.200 -0.022 0.000 2.072 65 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 65 E C 1.833 178.433 176.600 0.000 0.000 0.985 65 E CA 1.265 57.664 56.400 -0.002 0.000 0.801 65 E CB -0.320 29.412 29.700 0.053 0.000 0.750 65 E HN 0.763 nan 8.360 nan 0.000 0.452 66 N N 0.468 119.170 118.700 0.004 0.000 2.104 66 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 66 N C 1.934 177.426 175.510 -0.030 0.000 1.024 66 N CA 1.169 54.217 53.050 -0.005 0.000 0.853 66 N CB -0.062 38.427 38.487 0.003 0.000 1.008 66 N HN -0.065 nan 8.380 nan 0.000 0.424 67 V N 1.482 121.369 119.914 -0.046 0.000 2.255 67 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 67 V C 2.419 178.457 176.094 -0.094 0.000 1.051 67 V CA 2.074 64.316 62.300 -0.096 0.000 1.018 67 V CB -0.938 30.813 31.823 -0.121 0.000 0.641 67 V HN 0.386 nan 8.190 nan 0.000 0.445 68 A N -0.811 121.968 122.820 -0.069 0.000 1.972 68 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 68 A C 2.264 179.827 177.584 -0.035 0.000 1.169 68 A CA 1.981 53.984 52.037 -0.055 0.000 0.635 68 A CB -0.474 18.496 19.000 -0.049 0.000 0.810 68 A HN 0.646 nan 8.150 nan 0.000 0.446 69 E N -0.558 119.628 120.200 -0.023 0.000 2.285 69 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 69 E C 1.632 178.219 176.600 -0.021 0.000 0.997 69 E CA 0.984 57.377 56.400 -0.011 0.000 0.845 69 E CB 0.118 29.819 29.700 0.002 0.000 0.782 69 E HN 0.597 nan 8.360 nan 0.000 0.491 70 S N -0.169 115.509 115.700 -0.037 0.000 2.502 70 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 70 S C 0.644 175.213 174.600 -0.053 0.000 1.061 70 S CA -0.063 58.113 58.200 -0.040 0.000 0.935 70 S CB 0.478 63.651 63.200 -0.044 0.000 0.809 70 S HN 0.097 nan 8.310 nan 0.000 0.510 71 L N 1.955 123.131 121.223 -0.077 0.000 2.334 71 L HA 0.608 4.948 4.340 -0.000 0.000 0.270 71 L C 0.144 176.968 176.870 -0.076 0.000 1.018 71 L CA -0.554 54.230 54.840 -0.094 0.000 0.811 71 L CB 1.950 43.909 42.059 -0.167 0.000 1.271 71 L HN 0.189 nan 8.230 nan 0.000 0.443 72 T N -2.032 112.484 114.554 -0.063 0.000 2.838 72 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 72 T C -0.396 174.283 174.700 -0.034 0.000 1.113 72 T CA -1.021 61.055 62.100 -0.040 0.000 1.008 72 T CB 1.587 70.442 68.868 -0.023 0.000 1.259 72 T HN 0.544 nan 8.240 nan 0.000 0.520 73 R N -0.202 120.290 120.500 -0.014 0.000 2.583 73 R HA 0.350 4.689 4.340 -0.000 0.000 0.274 73 R C 1.569 177.871 176.300 0.004 0.000 0.998 73 R CA 1.970 58.072 56.100 0.002 0.000 1.081 73 R CB -0.683 29.624 30.300 0.012 0.000 0.940 73 R HN 1.332 nan 8.270 nan 0.000 0.413 74 G N 1.993 110.801 108.800 0.013 0.000 2.241 74 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 74 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 74 G C 0.155 175.061 174.900 0.010 0.000 0.998 74 G CA 0.049 45.158 45.100 0.016 0.000 0.621 74 G HN 0.973 nan 8.290 nan 0.000 0.519 75 A N 0.594 123.409 122.820 -0.007 0.000 2.540 75 A HA 0.534 4.853 4.320 -0.000 0.000 0.239 75 A C 0.815 178.397 177.584 -0.002 0.000 1.061 75 A CA 0.954 52.984 52.037 -0.012 0.000 0.758 75 A CB 0.113 19.086 19.000 -0.045 0.000 0.991 75 A HN 0.838 nan 8.150 nan 0.000 0.502 76 R N 1.827 122.341 120.500 0.023 0.000 2.298 76 R HA 0.458 4.798 4.340 -0.000 0.000 0.310 76 R C -0.511 175.795 176.300 0.009 0.000 1.068 76 R CA -0.091 56.032 56.100 0.039 0.000 0.957 76 R CB 0.392 30.749 30.300 0.095 0.000 1.003 76 R HN 0.770 nan 8.270 nan 0.000 0.454 77 V N 2.209 122.125 119.914 0.004 0.000 2.962 77 V HA 0.618 4.737 4.120 -0.000 0.000 0.313 77 V C -0.424 175.677 176.094 0.012 0.000 1.099 77 V CA -1.103 61.190 62.300 -0.012 0.000 0.971 77 V CB 2.058 33.849 31.823 -0.053 0.000 1.028 77 V HN 0.672 nan 8.190 nan 0.000 0.430 78 I N 2.566 123.142 120.570 0.010 0.000 2.362 78 I HA 0.660 4.829 4.170 -0.000 0.000 0.289 78 I C -0.765 175.377 176.117 0.042 0.000 0.994 78 I CA -0.765 60.548 61.300 0.022 0.000 1.158 78 I CB 1.908 39.914 38.000 0.010 0.000 1.315 78 I HN 0.445 nan 8.210 nan 0.000 0.451 79 V N 4.643 124.594 119.914 0.062 0.000 2.588 79 V HA 0.525 4.644 4.120 -0.000 0.000 0.304 79 V C -0.209 175.926 176.094 0.068 0.000 1.042 79 V CA -0.431 61.925 62.300 0.094 0.000 0.877 79 V CB 2.196 34.115 31.823 0.159 0.000 0.996 79 V HN 0.755 nan 8.190 nan 0.000 0.425 80 T N 2.777 117.370 114.554 0.065 0.000 2.876 80 T HA 0.894 5.244 4.350 -0.000 0.000 0.289 80 T C -0.074 174.656 174.700 0.050 0.000 1.014 80 T CA 0.453 62.582 62.100 0.047 0.000 0.986 80 T CB 1.573 70.463 68.868 0.036 0.000 1.021 80 T HN 1.279 nan 8.240 nan 0.000 0.458 81 G N 2.888 111.711 108.800 0.038 0.000 2.348 81 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 81 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 81 G C -1.886 173.029 174.900 0.025 0.000 1.258 81 G CA -0.913 44.209 45.100 0.036 0.000 0.868 81 G HN 0.744 nan 8.290 nan 0.000 0.488 82 R N -0.372 120.142 120.500 0.023 0.000 2.460 82 R HA 0.644 4.984 4.340 -0.000 0.000 0.303 82 R C -0.197 176.109 176.300 0.010 0.000 0.968 82 R CA -0.529 55.580 56.100 0.015 0.000 0.889 82 R CB 1.811 32.119 30.300 0.014 0.000 1.123 82 R HN 0.373 nan 8.270 nan 0.000 0.455 83 L N 3.478 124.704 121.223 0.006 0.000 2.290 83 L HA 0.351 4.690 4.340 -0.000 0.000 0.284 83 L C -0.285 176.584 176.870 -0.001 0.000 1.078 83 L CA 0.029 54.870 54.840 0.002 0.000 0.815 83 L CB 0.631 42.691 42.059 0.001 0.000 1.162 83 L HN 0.525 nan 8.230 nan 0.000 0.435 84 K N 3.964 124.364 120.400 -0.001 0.000 2.295 84 K HA 0.562 4.882 4.320 -0.000 0.000 0.239 84 K C -1.201 175.392 176.600 -0.011 0.000 0.991 84 K CA -0.784 55.500 56.287 -0.005 0.000 0.845 84 K CB 2.631 35.132 32.500 0.002 0.000 1.197 84 K HN 0.467 nan 8.250 nan 0.000 0.441 85 Q N 1.146 120.929 119.800 -0.027 0.000 2.377 85 Q HA 0.409 4.748 4.340 -0.000 0.000 0.279 85 Q C -1.610 174.336 176.000 -0.091 0.000 1.049 85 Q CA -0.728 55.048 55.803 -0.045 0.000 0.825 85 Q CB 2.301 31.012 28.738 -0.045 0.000 1.401 85 Q HN 0.520 nan 8.270 nan 0.000 0.404 86 R N 0.550 120.961 120.500 -0.148 0.000 2.771 86 R HA 0.589 4.929 4.340 -0.000 0.000 0.274 86 R C -1.456 174.569 176.300 -0.458 0.000 0.987 86 R CA -0.629 55.272 56.100 -0.332 0.000 0.908 86 R CB 2.409 32.447 30.300 -0.437 0.000 1.213 86 R HN 0.758 nan 8.270 nan 0.000 0.468 87 S N 1.231 116.600 115.700 -0.552 0.000 2.521 87 S HA 0.621 5.091 4.470 -0.000 0.000 0.295 87 S C -0.895 173.314 174.600 -0.652 0.000 1.098 87 S CA -0.808 57.112 58.200 -0.467 0.000 0.999 87 S CB 0.866 63.947 63.200 -0.199 0.000 1.034 87 S HN 0.352 nan 8.310 nan 0.000 0.483 88 F N 2.134 122.083 119.950 -0.002 0.000 2.388 88 F HA 0.509 5.036 4.527 -0.000 0.000 0.358 88 F C 0.738 176.537 175.800 -0.002 0.000 1.122 88 F CA -0.726 57.273 58.000 -0.002 0.000 1.056 88 F CB 1.141 40.139 39.000 -0.002 0.000 1.155 88 F HN 0.828 nan 8.300 nan 0.000 0.461 92 E N -0.931 119.278 120.200 0.014 0.000 2.679 92 E HA 0.207 4.557 4.350 -0.000 0.000 0.221 92 E C 0.704 177.313 176.600 0.016 0.000 0.928 92 E CA 0.499 56.907 56.400 0.013 0.000 1.296 92 E CB 0.774 30.479 29.700 0.009 0.000 1.235 92 E HN 0.364 nan 8.360 nan 0.000 0.622 93 G N 1.526 110.338 108.800 0.020 0.000 2.842 93 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.203 93 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.203 93 G C -0.214 174.700 174.900 0.024 0.000 1.172 93 G CA 0.800 45.913 45.100 0.021 0.000 0.843 93 G HN 0.244 nan 8.290 nan 0.000 0.516 94 E N -0.838 119.375 120.200 0.022 0.000 7.230 94 E HA -0.142 4.208 4.350 -0.000 0.000 0.212 94 E C 0.121 176.743 176.600 0.037 0.000 0.998 94 E CA 0.239 56.654 56.400 0.024 0.000 1.594 94 E CB -0.576 29.136 29.700 0.020 0.000 0.917 94 E HN 0.616 nan 8.360 nan 0.000 0.275 95 K N 2.770 123.190 120.400 0.034 0.000 2.489 95 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 95 K C 0.156 176.792 176.600 0.061 0.000 1.000 95 K CA 0.339 56.651 56.287 0.041 0.000 1.012 95 K CB 0.645 33.157 32.500 0.020 0.000 0.903 95 K HN 0.323 nan 8.250 nan 0.000 0.485 96 R N 2.499 123.062 120.500 0.104 0.000 2.561 96 R HA 0.258 4.598 4.340 -0.000 0.000 0.297 96 R C -1.348 175.043 176.300 0.151 0.000 0.969 96 R CA -0.402 55.786 56.100 0.147 0.000 0.879 96 R CB 2.155 32.581 30.300 0.211 0.000 1.178 96 R HN 0.782 nan 8.270 nan 0.000 0.445 97 T N 2.059 116.674 114.554 0.102 0.000 2.893 97 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 97 T C -1.565 173.187 174.700 0.086 0.000 1.028 97 T CA -0.467 61.659 62.100 0.042 0.000 0.995 97 T CB 1.457 70.322 68.868 -0.005 0.000 1.051 97 T HN 0.285 nan 8.240 nan 0.000 0.470 98 V N 4.774 124.732 119.914 0.072 0.000 3.049 98 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 98 V C -0.756 175.363 176.094 0.043 0.000 1.148 98 V CA -0.407 61.949 62.300 0.094 0.000 0.990 98 V CB 2.240 34.177 31.823 0.191 0.000 1.039 98 V HN 0.957 nan 8.190 nan 0.000 0.430 99 V N 2.293 122.230 119.914 0.038 0.000 3.113 99 V HA 0.996 5.115 4.120 -0.000 0.000 0.316 99 V C -0.869 175.238 176.094 0.021 0.000 1.125 99 V CA -0.329 61.983 62.300 0.020 0.000 1.026 99 V CB 1.815 33.645 31.823 0.013 0.000 1.080 99 V HN 1.189 nan 8.190 nan 0.000 0.444 100 E N 0.253 120.457 120.200 0.008 0.000 2.416 100 E HA 0.675 5.025 4.350 -0.000 0.000 0.280 100 E C -2.172 174.418 176.600 -0.016 0.000 1.055 100 E CA -1.028 55.367 56.400 -0.009 0.000 0.825 100 E CB 2.295 31.991 29.700 -0.006 0.000 1.312 100 E HN 0.557 nan 8.360 nan 0.000 0.452 101 V N 1.353 121.241 119.914 -0.043 0.000 2.384 101 V HA 0.275 4.394 4.120 -0.000 0.000 0.287 101 V C -0.450 175.627 176.094 -0.028 0.000 1.020 101 V CA -0.681 61.601 62.300 -0.030 0.000 0.850 101 V CB 1.360 33.162 31.823 -0.035 0.000 0.987 101 V HN 0.627 nan 8.190 nan 0.000 0.436 102 E N 3.468 123.678 120.200 0.016 0.000 2.052 102 E HA 0.266 4.616 4.350 -0.000 0.000 0.283 102 E C -0.681 175.954 176.600 0.060 0.000 1.071 102 E CA -0.316 56.118 56.400 0.058 0.000 0.851 102 E CB 1.567 31.310 29.700 0.071 0.000 1.066 102 E HN 0.477 nan 8.360 nan 0.000 0.396 103 V N 4.385 124.340 119.914 0.068 0.000 2.572 103 V HA -0.057 4.063 4.120 -0.000 0.000 0.291 103 V C 0.868 177.022 176.094 0.099 0.000 1.039 103 V CA 0.217 62.568 62.300 0.086 0.000 1.055 103 V CB 1.014 32.915 31.823 0.129 0.000 0.969 103 V HN 0.684 nan 8.190 nan 0.000 0.482 104 D N 1.958 122.405 120.400 0.079 0.000 2.269 104 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 104 D C 0.587 176.929 176.300 0.069 0.000 0.962 104 D CA 0.913 54.954 54.000 0.068 0.000 0.884 104 D CB 0.576 41.405 40.800 0.048 0.000 1.023 104 D HN 0.602 nan 8.370 nan 0.000 0.484 105 E N -0.051 120.190 120.200 0.069 0.000 2.356 105 E HA 0.518 4.867 4.350 -0.000 0.000 0.275 105 E C -0.802 175.841 176.600 0.071 0.000 0.904 105 E CA -0.581 55.855 56.400 0.061 0.000 0.757 105 E CB 3.266 32.992 29.700 0.042 0.000 1.232 105 E HN 0.024 nan 8.360 nan 0.000 0.442 106 I N -0.188 120.417 120.570 0.059 0.000 2.752 106 I HA 0.734 4.904 4.170 -0.000 0.000 0.295 106 I C -1.183 174.936 176.117 0.003 0.000 1.219 106 I CA -0.357 60.971 61.300 0.045 0.000 1.030 106 I CB 2.093 40.130 38.000 0.062 0.000 1.259 106 I HN 0.579 nan 8.210 nan 0.000 0.423 107 G N 5.695 114.488 108.800 -0.011 0.000 2.718 107 G HA2 0.602 4.562 3.960 -0.000 0.000 0.295 107 G HA3 0.602 4.562 3.960 -0.000 0.000 0.295 107 G C -3.300 171.580 174.900 -0.033 0.000 1.421 107 G CA -1.129 43.957 45.100 -0.025 0.000 0.902 107 G HN 0.355 nan 8.290 nan 0.000 0.501 108 P HA 0.235 nan 4.420 nan 0.000 0.276 108 P C 0.285 177.572 177.300 -0.021 0.000 1.235 108 P CA 0.024 63.104 63.100 -0.033 0.000 0.772 108 P CB 1.606 33.287 31.700 -0.033 0.000 0.871 109 S N 2.685 118.376 115.700 -0.015 0.000 2.562 109 S HA 0.142 4.611 4.470 -0.000 0.000 0.281 109 S C 1.106 175.688 174.600 -0.031 0.000 1.333 109 S CA -0.489 57.696 58.200 -0.026 0.000 1.052 109 S CB -0.318 62.864 63.200 -0.030 0.000 0.884 109 S HN 0.354 nan 8.310 nan 0.000 0.506 110 L N 4.987 126.181 121.223 -0.049 0.000 2.685 110 L HA 0.279 4.619 4.340 -0.000 0.000 0.233 110 L C 2.309 179.120 176.870 -0.098 0.000 1.173 110 L CA -0.114 54.697 54.840 -0.049 0.000 0.961 110 L CB -0.302 41.733 42.059 -0.039 0.000 1.217 110 L HN 0.726 nan 8.230 nan 0.000 0.478 111 R N 0.694 121.086 120.500 -0.180 0.000 2.081 111 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 111 R C 0.698 176.715 176.300 -0.472 0.000 1.131 111 R CA 1.801 57.662 56.100 -0.398 0.000 0.960 111 R CB 0.058 29.979 30.300 -0.631 0.000 0.856 111 R HN 0.367 nan 8.270 nan 0.000 0.436 112 Y N -1.252 119.047 120.300 -0.002 0.000 2.706 112 Y HA 0.511 5.061 4.550 0.001 0.000 0.255 112 Y C -0.076 175.821 175.900 -0.005 0.000 1.163 112 Y CA -0.482 57.617 58.100 -0.003 0.000 1.174 112 Y CB 1.375 39.835 38.460 0.000 0.000 1.200 112 Y HN 0.138 nan 8.280 nan 0.000 0.544 113 A N 0.033 122.906 122.820 0.087 0.000 2.610 113 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 113 A C -0.368 177.229 177.584 0.022 0.000 1.086 113 A CA -0.546 51.526 52.037 0.057 0.000 0.677 113 A CB 0.827 19.860 19.000 0.054 0.000 1.278 113 A HN 0.060 nan 8.150 nan 0.000 0.414 114 T N -1.441 113.123 114.554 0.017 0.000 2.938 114 T HA 0.932 5.281 4.350 -0.000 0.000 0.285 114 T C -0.115 174.587 174.700 0.003 0.000 1.028 114 T CA -0.154 61.949 62.100 0.006 0.000 1.005 114 T CB 1.755 70.627 68.868 0.006 0.000 1.157 114 T HN 2.334 nan 8.240 nan 0.000 0.550 115 A N 0.866 123.685 122.820 -0.002 0.000 2.574 115 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 115 A C -0.896 176.686 177.584 -0.003 0.000 1.062 115 A CA -0.928 51.107 52.037 -0.003 0.000 0.686 115 A CB 1.696 20.691 19.000 -0.007 0.000 1.285 115 A HN 0.641 nan 8.150 nan 0.000 0.403 116 K N 1.913 122.311 120.400 -0.003 0.000 2.262 116 K HA 0.482 4.801 4.320 -0.000 0.000 0.282 116 K C -1.039 175.559 176.600 -0.004 0.000 1.066 116 K CA -0.073 56.213 56.287 -0.003 0.000 0.901 116 K CB 0.735 33.234 32.500 -0.002 0.000 1.089 116 K HN 0.473 nan 8.250 nan 0.000 0.476 117 V N 5.430 125.342 119.914 -0.003 0.000 2.370 117 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 117 V C -0.119 175.974 176.094 -0.001 0.000 1.029 117 V CA -0.871 61.427 62.300 -0.003 0.000 0.870 117 V CB 1.253 33.074 31.823 -0.003 0.000 0.984 117 V HN 0.608 nan 8.190 nan 0.000 0.451 118 N N 4.156 122.856 118.700 0.000 0.000 2.483 118 N HA 0.285 5.025 4.740 -0.000 0.000 0.267 118 N C -0.503 175.009 175.510 0.004 0.000 0.998 118 N CA -0.606 52.446 53.050 0.002 0.000 0.918 118 N CB 2.103 40.592 38.487 0.003 0.000 1.215 118 N HN 0.543 nan 8.380 nan 0.000 0.500 119 K N 1.604 122.007 120.400 0.005 0.000 2.245 119 K HA 0.162 4.482 4.320 -0.000 0.000 0.281 119 K C 0.610 177.215 176.600 0.010 0.000 1.079 119 K CA -0.066 56.225 56.287 0.008 0.000 1.000 119 K CB 0.221 32.725 32.500 0.008 0.000 1.038 119 K HN 0.536 nan 8.250 nan 0.000 0.430 120 A N 0.000 122.827 122.820 0.011 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.046 52.037 0.015 0.000 0.836 120 A CB 0.000 19.010 19.000 0.017 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486