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 3eyc_1_C DATA FIRST_RESID 12 DATA SEQUENCE DVSGTWYLKA MTVDREXXXM NLESVTPMTL TTLEGGNLEA KVTMLISGRc DATA SEQUENCE QEVKAVLEKT DEPGKYTADG GKHVAYIIRS HVKDHYIFYS EGEXXXKPVR DATA SEQUENCE GVKLVGRDPK NNLEALEDFE KAAGARGLST ESILIPRQSE TcS 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.406 176.300 0.177 0.000 2.045 12 D CA 0.000 54.068 54.000 0.114 0.000 0.868 12 D CB 0.000 40.848 40.800 0.080 0.000 0.688 13 V N 1.150 121.182 119.914 0.197 0.000 2.688 13 V HA -0.177 3.944 4.120 0.000 0.000 0.256 13 V C 1.669 178.014 176.094 0.419 0.000 1.084 13 V CA 1.712 64.202 62.300 0.317 0.000 1.103 13 V CB -0.636 31.183 31.823 -0.006 0.000 0.688 13 V HN 0.772 nan 8.190 nan 0.000 0.480 14 S N -0.458 115.372 115.700 0.215 0.000 2.542 14 S HA 0.335 4.805 4.470 0.000 0.000 0.287 14 S C 0.613 175.333 174.600 0.200 0.000 1.315 14 S CA 0.941 59.242 58.200 0.169 0.000 1.037 14 S CB 0.010 63.260 63.200 0.084 0.000 0.822 14 S HN 1.456 nan 8.310 nan 0.000 0.513 15 G N 2.447 111.330 108.800 0.138 0.000 2.416 15 G HA2 -0.078 3.882 3.960 0.000 0.000 0.203 15 G HA3 -0.078 3.882 3.960 0.000 0.000 0.203 15 G C -0.402 174.525 174.900 0.045 0.000 1.227 15 G CA -0.226 44.903 45.100 0.047 0.000 1.041 15 G HN 1.100 nan 8.290 nan 0.000 0.546 16 T N 0.784 115.254 114.554 -0.140 0.000 2.845 16 T HA 0.598 4.948 4.350 0.000 0.000 0.288 16 T C -0.784 173.618 174.700 -0.497 0.000 0.980 16 T CA 0.533 62.492 62.100 -0.235 0.000 1.071 16 T CB 0.816 69.526 68.868 -0.263 0.000 0.941 16 T HN 0.514 nan 8.240 nan 0.000 0.487 17 W N 1.230 122.317 121.300 -0.355 0.000 3.029 17 W HA 0.620 5.281 4.660 0.000 0.000 0.339 17 W C -1.424 174.787 176.519 -0.514 0.000 1.198 17 W CA -0.956 56.229 57.345 -0.266 0.000 1.148 17 W CB 1.282 30.669 29.460 -0.122 0.000 1.451 17 W HN 0.521 nan 8.180 nan 0.000 0.564 18 Y N 1.577 122.021 120.300 0.240 0.000 2.425 18 Y HA 0.485 5.036 4.550 0.000 0.000 0.344 18 Y C -0.344 175.637 175.900 0.136 0.000 0.969 18 Y CA -1.252 56.927 58.100 0.132 0.000 1.052 18 Y CB 1.414 39.916 38.460 0.071 0.000 1.215 18 Y HN 0.071 nan 8.280 nan 0.000 0.451 19 L N 4.652 125.994 121.223 0.199 0.000 2.342 19 L HA 0.310 4.650 4.340 0.000 0.000 0.285 19 L C 0.498 177.439 176.870 0.118 0.000 1.095 19 L CA 0.274 55.188 54.840 0.123 0.000 0.843 19 L CB 0.135 42.228 42.059 0.057 0.000 1.201 19 L HN 0.662 nan 8.230 nan 0.000 0.445 20 K N 4.033 124.496 120.400 0.105 0.000 2.334 20 K HA 0.464 4.784 4.320 0.000 0.000 0.195 20 K C 0.128 176.674 176.600 -0.090 0.000 1.045 20 K CA 0.563 56.873 56.287 0.039 0.000 1.004 20 K CB 0.604 33.157 32.500 0.088 0.000 0.837 20 K HN 0.635 nan 8.250 nan 0.000 0.510 21 A N 1.590 124.306 122.820 -0.174 0.000 2.608 21 A HA 0.696 5.016 4.320 0.000 0.000 0.292 21 A C -1.439 175.964 177.584 -0.303 0.000 1.066 21 A CA -0.922 50.882 52.037 -0.389 0.000 0.676 21 A CB 1.348 19.830 19.000 -0.863 0.000 1.277 21 A HN 0.182 nan 8.150 nan 0.000 0.413 22 M N -0.131 119.379 119.600 -0.150 0.000 2.490 22 M HA 0.607 5.087 4.480 0.000 0.000 0.286 22 M C -0.560 175.927 176.300 0.311 0.000 1.185 22 M CA -0.272 55.145 55.300 0.196 0.000 0.912 22 M CB 1.641 34.328 32.600 0.146 0.000 1.744 22 M HN 1.011 nan 8.290 nan 0.000 0.494 23 T N 0.763 115.571 114.554 0.423 0.000 2.907 23 T HA 0.554 4.904 4.350 0.000 0.000 0.298 23 T C 0.197 175.006 174.700 0.181 0.000 1.017 23 T CA -0.439 61.833 62.100 0.286 0.000 1.118 23 T CB 1.324 70.323 68.868 0.218 0.000 0.948 23 T HN 1.119 nan 8.240 nan 0.000 0.531 24 V N -0.079 119.915 119.914 0.133 0.000 2.667 24 V HA 0.646 4.766 4.120 0.000 0.000 0.308 24 V C -0.693 175.452 176.094 0.084 0.000 1.048 24 V CA -0.980 61.380 62.300 0.101 0.000 0.928 24 V CB 1.673 33.544 31.823 0.079 0.000 1.004 24 V HN 0.925 nan 8.190 nan 0.000 0.444 25 D N 2.682 123.127 120.400 0.075 0.000 2.225 25 D HA 0.420 5.060 4.640 0.000 0.000 0.249 25 D C 0.322 176.652 176.300 0.050 0.000 1.052 25 D CA -0.418 53.620 54.000 0.064 0.000 0.909 25 D CB 1.381 42.219 40.800 0.063 0.000 1.186 25 D HN 0.834 nan 8.370 nan 0.000 0.431 26 R N 2.020 122.546 120.500 0.044 0.000 3.256 26 R HA 0.470 4.810 4.340 0.000 0.000 0.263 26 R C -0.151 176.168 176.300 0.031 0.000 1.388 26 R CA -0.569 55.552 56.100 0.035 0.000 1.580 26 R CB 0.374 30.694 30.300 0.032 0.000 1.255 26 R HN 0.416 nan 8.270 nan 0.000 0.640 32 N N 3.701 122.411 118.700 0.017 0.000 2.342 32 N HA 0.495 5.235 4.740 0.000 0.000 0.293 32 N C -1.454 174.067 175.510 0.018 0.000 1.026 32 N CA -0.711 52.351 53.050 0.019 0.000 0.857 32 N CB 1.641 40.139 38.487 0.018 0.000 1.256 32 N HN 0.667 nan 8.380 nan 0.000 0.484 33 L N 3.615 124.850 121.223 0.021 0.000 2.433 33 L HA 0.176 4.517 4.340 0.000 0.000 0.275 33 L C 0.751 177.632 176.870 0.017 0.000 1.128 33 L CA 0.809 55.661 54.840 0.019 0.000 0.875 33 L CB 0.418 42.491 42.059 0.024 0.000 1.171 33 L HN 0.697 nan 8.230 nan 0.000 0.463 34 E N 1.929 122.137 120.200 0.014 0.000 2.162 34 E HA 0.151 4.501 4.350 0.000 0.000 0.193 34 E C 0.033 176.641 176.600 0.013 0.000 0.953 34 E CA 0.335 56.743 56.400 0.013 0.000 0.849 34 E CB 0.460 30.166 29.700 0.010 0.000 0.810 34 E HN 0.625 nan 8.360 nan 0.000 0.470 35 S N -0.466 115.242 115.700 0.014 0.000 2.588 35 S HA 0.521 4.991 4.470 0.000 0.000 0.269 35 S C -1.970 172.642 174.600 0.020 0.000 1.157 35 S CA -0.759 57.451 58.200 0.018 0.000 0.824 35 S CB 2.044 65.253 63.200 0.015 0.000 1.126 35 S HN -0.037 nan 8.310 nan 0.000 0.464 36 V N 2.792 122.723 119.914 0.029 0.000 2.888 36 V HA 0.771 4.891 4.120 0.000 0.000 0.309 36 V C 0.076 176.196 176.094 0.043 0.000 1.114 36 V CA 0.037 62.355 62.300 0.030 0.000 0.940 36 V CB 2.137 33.980 31.823 0.033 0.000 1.021 36 V HN 1.207 nan 8.190 nan 0.000 0.426 37 T N 4.287 118.856 114.554 0.025 0.000 2.862 37 T HA 0.662 5.012 4.350 0.000 0.000 0.276 37 T C -2.670 172.034 174.700 0.008 0.000 0.974 37 T CA -1.813 60.302 62.100 0.026 0.000 0.966 37 T CB 1.356 70.226 68.868 0.002 0.000 1.072 37 T HN 0.504 nan 8.240 nan 0.000 0.538 38 P HA 0.179 nan 4.420 nan 0.000 0.270 38 P C -0.620 176.567 177.300 -0.187 0.000 1.223 38 P CA -0.436 62.535 63.100 -0.215 0.000 0.785 38 P CB 0.330 31.884 31.700 -0.244 0.000 0.923 39 M N 1.257 120.711 119.600 -0.244 0.000 2.268 39 M HA 0.290 4.771 4.480 0.000 0.000 0.344 39 M C -0.964 175.290 176.300 -0.077 0.000 1.106 39 M CA -0.099 55.128 55.300 -0.120 0.000 1.010 39 M CB 0.995 33.550 32.600 -0.076 0.000 1.649 39 M HN 0.168 nan 8.290 nan 0.000 0.443 40 T N 6.018 120.538 114.554 -0.058 0.000 2.749 40 T HA 0.490 4.840 4.350 0.000 0.000 0.287 40 T C -0.613 174.078 174.700 -0.014 0.000 0.970 40 T CA -0.429 61.656 62.100 -0.024 0.000 0.980 40 T CB 0.579 69.424 68.868 -0.039 0.000 0.924 40 T HN 0.605 nan 8.240 nan 0.000 0.456 41 L N 3.798 125.048 121.223 0.045 0.000 2.280 41 L HA 0.437 4.777 4.340 0.000 0.000 0.287 41 L C -0.002 176.871 176.870 0.005 0.000 1.023 41 L CA -0.446 54.389 54.840 -0.010 0.000 0.819 41 L CB 1.330 43.374 42.059 -0.026 0.000 1.212 41 L HN 0.600 nan 8.230 nan 0.000 0.420 42 T N 0.782 115.319 114.554 -0.029 0.000 2.770 42 T HA 0.278 4.628 4.350 0.000 0.000 0.283 42 T C 0.097 174.784 174.700 -0.023 0.000 0.988 42 T CA -0.544 61.547 62.100 -0.015 0.000 0.957 42 T CB 1.208 70.064 68.868 -0.019 0.000 0.930 42 T HN 0.586 nan 8.240 nan 0.000 0.443 43 T N 3.396 117.945 114.554 -0.007 0.000 2.761 43 T HA 0.459 4.809 4.350 0.000 0.000 0.296 43 T C 0.449 175.150 174.700 0.003 0.000 0.934 43 T CA -0.984 61.114 62.100 -0.004 0.000 1.091 43 T CB 0.143 69.019 68.868 0.013 0.000 0.896 43 T HN 0.115 nan 8.240 nan 0.000 0.515 44 L N 2.883 124.109 121.223 0.004 0.000 2.543 44 L HA 0.341 4.681 4.340 0.000 0.000 0.231 44 L C 1.926 178.805 176.870 0.015 0.000 1.194 44 L CA -0.272 54.573 54.840 0.008 0.000 0.823 44 L CB 0.034 42.098 42.059 0.008 0.000 1.374 44 L HN 0.782 nan 8.230 nan 0.000 0.507 45 E N 0.784 120.992 120.200 0.014 0.000 2.012 45 E HA -0.145 4.205 4.350 0.000 0.000 0.197 45 E C 1.634 178.245 176.600 0.018 0.000 1.007 45 E CA 1.456 57.864 56.400 0.014 0.000 0.816 45 E CB -0.878 28.828 29.700 0.010 0.000 0.762 45 E HN 0.790 nan 8.360 nan 0.000 0.451 46 G N -0.993 107.819 108.800 0.020 0.000 3.061 46 G HA2 0.292 4.252 3.960 0.000 0.000 0.208 46 G HA3 0.292 4.252 3.960 0.000 0.000 0.208 46 G C 0.898 175.816 174.900 0.030 0.000 1.175 46 G CA 0.140 45.252 45.100 0.021 0.000 0.812 46 G HN 0.662 nan 8.290 nan 0.000 0.523 47 G N -0.802 108.022 108.800 0.040 0.000 2.141 47 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 47 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 47 G C 0.201 175.160 174.900 0.097 0.000 0.984 47 G CA -0.067 45.069 45.100 0.059 0.000 0.660 47 G HN 0.578 nan 8.290 nan 0.000 0.525 48 N N -0.681 118.066 118.700 0.077 0.000 2.408 48 N HA 0.703 5.443 4.740 0.000 0.000 0.260 48 N C -0.136 175.398 175.510 0.040 0.000 1.242 48 N CA -0.097 53.010 53.050 0.095 0.000 0.959 48 N CB 0.726 39.250 38.487 0.062 0.000 1.201 48 N HN 0.201 nan 8.380 nan 0.000 0.511 49 L N 0.463 121.684 121.223 -0.004 0.000 2.401 49 L HA 0.407 4.747 4.340 0.000 0.000 0.266 49 L C -0.499 176.316 176.870 -0.093 0.000 0.991 49 L CA -0.533 54.252 54.840 -0.092 0.000 0.818 49 L CB 2.260 44.180 42.059 -0.233 0.000 1.321 49 L HN 0.494 nan 8.230 nan 0.000 0.413 50 E N 1.867 122.011 120.200 -0.093 0.000 2.191 50 E HA 0.681 5.031 4.350 0.000 0.000 0.263 50 E C -1.463 175.068 176.600 -0.115 0.000 0.881 50 E CA -0.658 55.690 56.400 -0.086 0.000 0.757 50 E CB 2.120 31.787 29.700 -0.055 0.000 1.147 50 E HN 0.669 nan 8.360 nan 0.000 0.414 51 A N 4.832 127.570 122.820 -0.138 0.000 2.303 51 A HA 0.522 4.842 4.320 0.000 0.000 0.320 51 A C -0.717 176.791 177.584 -0.127 0.000 1.192 51 A CA -0.628 51.310 52.037 -0.165 0.000 0.821 51 A CB 0.926 19.777 19.000 -0.249 0.000 1.188 51 A HN 0.544 nan 8.150 nan 0.000 0.492 52 K N 1.544 121.881 120.400 -0.105 0.000 2.397 52 K HA 0.690 5.010 4.320 0.000 0.000 0.253 52 K C -1.873 174.678 176.600 -0.081 0.000 0.932 52 K CA -0.461 55.776 56.287 -0.083 0.000 0.795 52 K CB 2.207 34.669 32.500 -0.062 0.000 1.159 52 K HN 0.650 nan 8.250 nan 0.000 0.424 53 V N 2.363 122.232 119.914 -0.075 0.000 3.023 53 V HA 0.403 4.523 4.120 0.000 0.000 0.294 53 V C -1.573 174.492 176.094 -0.048 0.000 1.324 53 V CA -0.371 61.890 62.300 -0.065 0.000 0.979 53 V CB 2.543 34.322 31.823 -0.074 0.000 1.093 53 V HN 0.838 nan 8.190 nan 0.000 0.434 54 T N 7.585 122.118 114.554 -0.035 0.000 2.794 54 T HA 0.662 5.012 4.350 0.000 0.000 0.280 54 T C -0.387 174.304 174.700 -0.015 0.000 0.987 54 T CA -0.251 61.834 62.100 -0.024 0.000 0.993 54 T CB 1.066 69.923 68.868 -0.018 0.000 0.939 54 T HN 0.620 nan 8.240 nan 0.000 0.449 55 M N 3.214 122.806 119.600 -0.013 0.000 2.321 55 M HA 0.424 4.904 4.480 0.000 0.000 0.315 55 M C -0.926 175.373 176.300 -0.002 0.000 1.052 55 M CA -1.038 54.260 55.300 -0.005 0.000 0.936 55 M CB 2.120 34.716 32.600 -0.006 0.000 1.639 55 M HN 0.311 nan 8.290 nan 0.000 0.433 56 L N 5.462 126.688 121.223 0.003 0.000 2.334 56 L HA 0.465 4.805 4.340 0.000 0.000 0.286 56 L C -1.145 175.728 176.870 0.006 0.000 1.108 56 L CA 0.394 55.236 54.840 0.004 0.000 0.875 56 L CB -0.274 41.789 42.059 0.006 0.000 1.246 56 L HN 0.567 nan 8.230 nan 0.000 0.439 57 I N 4.314 124.886 120.570 0.004 0.000 2.354 57 I HA 0.227 4.397 4.170 0.000 0.000 0.286 57 I C 0.629 176.749 176.117 0.006 0.000 1.007 57 I CA -0.658 60.645 61.300 0.006 0.000 1.167 57 I CB 1.034 39.037 38.000 0.005 0.000 1.320 57 I HN 0.644 nan 8.210 nan 0.000 0.458 58 S N 4.883 120.588 115.700 0.007 0.000 3.631 58 S HA -0.213 4.257 4.470 0.000 0.000 0.366 58 S C 1.167 175.770 174.600 0.005 0.000 0.993 58 S CA 0.815 59.019 58.200 0.007 0.000 1.167 58 S CB -1.157 62.047 63.200 0.007 0.000 0.909 58 S HN 1.300 nan 8.310 nan 0.000 0.478 59 G N 0.006 108.809 108.800 0.005 0.000 2.299 59 G HA2 -0.299 3.662 3.960 0.000 0.000 0.237 59 G HA3 -0.299 3.662 3.960 0.000 0.000 0.237 59 G C -0.037 174.864 174.900 0.002 0.000 1.027 59 G CA 0.287 45.389 45.100 0.003 0.000 0.619 59 G HN 0.723 nan 8.290 nan 0.000 0.513 60 R N -0.252 120.249 120.500 0.001 0.000 2.474 60 R HA 0.569 4.909 4.340 0.000 0.000 0.295 60 R C -0.335 175.963 176.300 -0.002 0.000 0.980 60 R CA -0.397 55.703 56.100 -0.001 0.000 0.934 60 R CB 1.447 31.745 30.300 -0.002 0.000 1.101 60 R HN 0.195 nan 8.270 nan 0.000 0.469 61 c N 2.826 121.424 118.600 -0.003 0.000 2.416 61 c HA 0.121 4.692 4.570 0.000 0.000 0.355 61 c C 0.449 174.534 174.090 -0.008 0.000 1.211 61 c CA -0.228 56.098 56.329 -0.005 0.000 1.699 61 c CB -0.507 42.000 42.510 -0.005 0.000 2.310 61 c HN 0.659 nan 8.230 nan 0.000 0.539 62 Q N 2.730 122.524 119.800 -0.010 0.000 2.340 62 Q HA 0.233 4.573 4.340 0.000 0.000 0.259 62 Q C -0.401 175.587 176.000 -0.020 0.000 0.964 62 Q CA -0.020 55.774 55.803 -0.015 0.000 0.900 62 Q CB 0.650 29.380 28.738 -0.014 0.000 1.228 62 Q HN 0.691 nan 8.270 nan 0.000 0.449 63 E N 2.821 123.007 120.200 -0.023 0.000 2.180 63 E HA 0.191 4.541 4.350 0.000 0.000 0.283 63 E C -0.921 175.657 176.600 -0.038 0.000 1.061 63 E CA -0.338 56.045 56.400 -0.029 0.000 0.861 63 E CB 1.252 30.936 29.700 -0.027 0.000 1.056 63 E HN 0.357 nan 8.360 nan 0.000 0.407 64 V N 4.141 124.027 119.914 -0.046 0.000 2.539 64 V HA 0.354 4.474 4.120 0.000 0.000 0.292 64 V C 0.037 176.089 176.094 -0.070 0.000 1.045 64 V CA -0.510 61.754 62.300 -0.060 0.000 0.945 64 V CB 1.494 33.276 31.823 -0.068 0.000 0.993 64 V HN 0.567 nan 8.190 nan 0.000 0.464 65 K N 2.971 123.326 120.400 -0.075 0.000 2.553 65 K HA 0.769 5.090 4.320 0.000 0.000 0.250 65 K C -1.326 175.223 176.600 -0.086 0.000 0.953 65 K CA -0.421 55.820 56.287 -0.076 0.000 0.800 65 K CB 1.950 34.416 32.500 -0.058 0.000 1.243 65 K HN 0.855 nan 8.250 nan 0.000 0.435 66 A N 3.182 125.945 122.820 -0.096 0.000 2.371 66 A HA 0.595 4.915 4.320 0.000 0.000 0.311 66 A C -1.222 176.323 177.584 -0.065 0.000 1.068 66 A CA -0.697 51.286 52.037 -0.090 0.000 0.744 66 A CB 1.696 20.632 19.000 -0.107 0.000 1.239 66 A HN 0.361 nan 8.150 nan 0.000 0.435 67 V N 3.571 123.465 119.914 -0.034 0.000 2.311 67 V HA 0.287 4.408 4.120 0.000 0.000 0.275 67 V C -0.269 175.840 176.094 0.025 0.000 1.022 67 V CA -0.149 62.142 62.300 -0.015 0.000 0.830 67 V CB 0.706 32.525 31.823 -0.006 0.000 1.012 67 V HN 0.704 nan 8.190 nan 0.000 0.452 68 L N 5.119 126.350 121.223 0.014 0.000 2.268 68 L HA 0.439 4.780 4.340 0.000 0.000 0.289 68 L C 0.437 177.430 176.870 0.204 0.000 1.064 68 L CA -0.162 54.727 54.840 0.082 0.000 0.824 68 L CB 0.521 42.505 42.059 -0.125 0.000 1.202 68 L HN 0.628 nan 8.230 nan 0.000 0.433 69 E N 3.647 123.965 120.200 0.196 0.000 2.229 69 E HA 0.172 4.522 4.350 0.000 0.000 0.283 69 E C -0.284 176.390 176.600 0.123 0.000 1.030 69 E CA -0.501 55.985 56.400 0.144 0.000 0.836 69 E CB 1.569 31.307 29.700 0.063 0.000 1.068 69 E HN 0.333 nan 8.360 nan 0.000 0.401 70 K N 1.877 122.307 120.400 0.050 0.000 2.336 70 K HA 0.073 4.393 4.320 0.000 0.000 0.262 70 K C 0.045 176.520 176.600 -0.209 0.000 0.992 70 K CA 0.224 56.375 56.287 -0.226 0.000 0.927 70 K CB 0.565 32.987 32.500 -0.131 0.000 0.956 70 K HN 0.644 nan 8.250 nan 0.000 0.495 71 T N -1.362 113.016 114.554 -0.293 0.000 2.742 71 T HA 0.226 4.576 4.350 0.000 0.000 0.282 71 T C 0.293 174.906 174.700 -0.145 0.000 1.025 71 T CA -0.807 61.181 62.100 -0.186 0.000 1.020 71 T CB 0.966 69.719 68.868 -0.192 0.000 1.317 71 T HN 0.483 nan 8.240 nan 0.000 0.538 72 D N 0.148 120.491 120.400 -0.095 0.000 2.312 72 D HA 0.043 4.683 4.640 0.000 0.000 0.211 72 D C 0.483 176.747 176.300 -0.061 0.000 0.964 72 D CA 0.845 54.807 54.000 -0.064 0.000 0.877 72 D CB 0.185 40.960 40.800 -0.041 0.000 0.924 72 D HN 0.686 nan 8.370 nan 0.000 0.515 73 E N 1.319 121.474 120.200 -0.075 0.000 2.115 73 E HA 0.227 4.577 4.350 0.000 0.000 0.282 73 E C -2.544 174.009 176.600 -0.077 0.000 0.987 73 E CA -2.444 53.929 56.400 -0.045 0.000 0.797 73 E CB 1.355 31.054 29.700 -0.001 0.000 1.086 73 E HN -0.171 nan 8.360 nan 0.000 0.397 74 P HA 0.023 nan 4.420 nan 0.000 0.262 74 P C 0.426 177.731 177.300 0.010 0.000 1.182 74 P CA 0.969 64.050 63.100 -0.031 0.000 0.761 74 P CB 0.679 32.389 31.700 0.017 0.000 0.795 75 G N 1.838 110.637 108.800 -0.001 0.000 2.199 75 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 75 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 75 G C 0.169 175.140 174.900 0.118 0.000 0.982 75 G CA 0.125 45.325 45.100 0.167 0.000 0.632 75 G HN 0.693 nan 8.290 nan 0.000 0.529 76 K N 0.121 120.411 120.400 -0.184 0.000 2.185 76 K HA 0.685 5.005 4.320 0.000 0.000 0.269 76 K C -0.839 175.410 176.600 -0.585 0.000 0.987 76 K CA -0.818 55.269 56.287 -0.333 0.000 0.865 76 K CB 0.708 33.052 32.500 -0.259 0.000 1.090 76 K HN 0.150 nan 8.250 nan 0.000 0.450 77 Y N 0.234 120.363 120.300 -0.284 0.000 2.605 77 Y HA 0.372 4.923 4.550 0.000 0.000 0.343 77 Y C 0.235 176.011 175.900 -0.208 0.000 1.036 77 Y CA -0.741 57.254 58.100 -0.175 0.000 1.065 77 Y CB 2.319 40.725 38.460 -0.091 0.000 1.288 77 Y HN 0.706 nan 8.280 nan 0.000 0.481 78 T N -1.106 113.475 114.554 0.046 0.000 2.887 78 T HA 0.994 5.344 4.350 0.000 0.000 0.292 78 T C -0.967 173.799 174.700 0.110 0.000 1.087 78 T CA -0.788 61.317 62.100 0.009 0.000 1.009 78 T CB 2.061 70.914 68.868 -0.025 0.000 1.203 78 T HN 1.122 nan 8.240 nan 0.000 0.518 79 A N 0.529 123.434 122.820 0.142 0.000 2.612 79 A HA 0.715 5.035 4.320 0.000 0.000 0.293 79 A C -0.459 177.183 177.584 0.096 0.000 1.075 79 A CA -0.126 51.997 52.037 0.144 0.000 0.680 79 A CB 1.008 20.142 19.000 0.223 0.000 1.279 79 A HN 1.268 nan 8.150 nan 0.000 0.411 80 D N 0.438 120.864 120.400 0.042 0.000 2.697 80 D HA -0.003 4.638 4.640 0.000 0.000 0.238 80 D C 0.920 177.236 176.300 0.026 0.000 1.152 80 D CA 2.757 56.769 54.000 0.021 0.000 0.666 80 D CB -1.212 39.592 40.800 0.006 0.000 1.037 80 D HN 2.504 nan 8.370 nan 0.000 0.423 81 G N -0.327 108.487 108.800 0.022 0.000 2.350 81 G HA2 0.133 4.093 3.960 0.000 0.000 0.298 81 G HA3 0.133 4.093 3.960 0.000 0.000 0.298 81 G C 1.451 176.361 174.900 0.016 0.000 1.037 81 G CA 0.915 46.024 45.100 0.015 0.000 1.074 81 G HN 1.747 nan 8.290 nan 0.000 0.511 82 G N -0.375 108.437 108.800 0.019 0.000 2.196 82 G HA2 -0.394 3.566 3.960 0.000 0.000 0.268 82 G HA3 -0.394 3.566 3.960 0.000 0.000 0.268 82 G C 1.129 176.038 174.900 0.016 0.000 0.975 82 G CA 1.430 46.534 45.100 0.007 0.000 0.648 82 G HN 1.304 nan 8.290 nan 0.000 0.538 83 K N -0.039 120.385 120.400 0.040 0.000 2.486 83 K HA 0.045 4.366 4.320 0.000 0.000 0.194 83 K C 0.574 177.230 176.600 0.093 0.000 1.033 83 K CA 0.758 57.074 56.287 0.049 0.000 1.004 83 K CB -0.013 32.513 32.500 0.043 0.000 0.798 83 K HN 0.635 nan 8.250 nan 0.000 0.495 84 H N -0.675 118.376 119.070 -0.031 0.000 2.924 84 H HA 0.329 4.885 4.556 0.000 0.000 0.333 84 H C -1.811 173.473 175.328 -0.073 0.000 0.979 84 H CA -0.761 55.260 56.048 -0.045 0.000 1.326 84 H CB 1.200 30.948 29.762 -0.023 0.000 1.600 84 H HN -0.195 nan 8.280 nan 0.000 0.520 85 V N 4.028 123.667 119.914 -0.458 0.000 2.555 85 V HA 0.866 4.986 4.120 0.000 0.000 0.302 85 V C -0.114 175.569 176.094 -0.686 0.000 1.038 85 V CA -0.172 61.850 62.300 -0.464 0.000 0.887 85 V CB 1.263 32.907 31.823 -0.297 0.000 0.991 85 V HN 1.003 nan 8.190 nan 0.000 0.434 86 A N 3.826 126.257 122.820 -0.648 0.000 2.498 86 A HA 0.909 5.229 4.320 0.000 0.000 0.298 86 A C -1.844 175.376 177.584 -0.607 0.000 1.075 86 A CA -0.519 51.107 52.037 -0.685 0.000 0.714 86 A CB 1.488 20.134 19.000 -0.590 0.000 1.299 86 A HN 0.714 nan 8.150 nan 0.000 0.407 87 Y N 0.613 120.758 120.300 -0.258 0.000 2.350 87 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 87 Y C -0.204 175.687 175.900 -0.015 0.000 0.961 87 Y CA -0.398 57.684 58.100 -0.030 0.000 1.100 87 Y CB 1.990 40.473 38.460 0.039 0.000 1.179 87 Y HN 0.484 nan 8.280 nan 0.000 0.454 88 I N 6.322 127.051 120.570 0.264 0.000 2.382 88 I HA 0.373 4.543 4.170 0.000 0.000 0.285 88 I C -0.818 175.489 176.117 0.316 0.000 1.007 88 I CA -0.806 60.651 61.300 0.262 0.000 1.142 88 I CB 0.854 38.936 38.000 0.136 0.000 1.289 88 I HN 0.431 nan 8.210 nan 0.000 0.453 89 I N 2.954 123.725 120.570 0.335 0.000 2.474 89 I HA 0.556 4.726 4.170 0.000 0.000 0.294 89 I C -0.180 176.131 176.117 0.323 0.000 1.005 89 I CA -0.975 60.501 61.300 0.293 0.000 1.113 89 I CB 1.446 39.553 38.000 0.177 0.000 1.289 89 I HN 0.622 nan 8.210 nan 0.000 0.436 90 R N 2.689 123.309 120.500 0.199 0.000 2.590 90 R HA 0.214 4.555 4.340 0.000 0.000 0.274 90 R C 0.365 176.633 176.300 -0.054 0.000 1.061 90 R CA 0.240 56.251 56.100 -0.149 0.000 1.081 90 R CB 0.595 30.837 30.300 -0.096 0.000 0.984 90 R HN 0.879 nan 8.270 nan 0.000 0.448 91 S N 0.782 116.419 115.700 -0.106 0.000 2.601 91 S HA -0.017 4.453 4.470 0.000 0.000 0.271 91 S C 1.334 175.960 174.600 0.043 0.000 1.305 91 S CA -0.501 57.719 58.200 0.034 0.000 1.022 91 S CB 0.902 64.156 63.200 0.090 0.000 0.940 91 S HN 0.857 nan 8.310 nan 0.000 0.525 92 H N 2.832 121.916 119.070 0.022 0.000 2.489 92 H HA 0.042 4.598 4.556 0.000 0.000 0.293 92 H C -0.023 175.325 175.328 0.034 0.000 1.066 92 H CA 0.981 57.041 56.048 0.020 0.000 1.305 92 H CB 0.075 29.848 29.762 0.018 0.000 1.386 92 H HN 0.326 nan 8.280 nan 0.000 0.551 93 V N 2.939 122.684 119.914 -0.281 0.000 2.432 93 V HA 0.056 4.176 4.120 0.000 0.000 0.275 93 V C 0.443 176.542 176.094 0.007 0.000 1.043 93 V CA -0.701 61.453 62.300 -0.243 0.000 0.925 93 V CB 1.351 33.090 31.823 -0.140 0.000 0.985 93 V HN 0.257 nan 8.190 nan 0.000 0.466 94 K N 3.450 123.837 120.400 -0.022 0.000 2.550 94 K HA -0.077 4.243 4.320 0.000 0.000 0.280 94 K C 0.231 176.819 176.600 -0.020 0.000 0.987 94 K CA 0.658 56.941 56.287 -0.008 0.000 1.048 94 K CB -0.055 32.432 32.500 -0.022 0.000 0.879 94 K HN 0.852 nan 8.250 nan 0.000 0.491 95 D N 1.317 121.682 120.400 -0.059 0.000 2.907 95 D HA -0.182 4.459 4.640 0.000 0.000 0.226 95 D C -1.084 175.101 176.300 -0.193 0.000 1.141 95 D CA 1.129 55.056 54.000 -0.123 0.000 0.779 95 D CB -1.026 39.628 40.800 -0.242 0.000 1.095 95 D HN 0.496 nan 8.370 nan 0.000 0.430 96 H N -1.035 118.115 119.070 0.133 0.000 2.851 96 H HA 0.550 5.106 4.556 0.000 0.000 0.372 96 H C -0.767 174.564 175.328 0.005 0.000 1.158 96 H CA -0.292 55.871 56.048 0.192 0.000 1.159 96 H CB 1.276 31.100 29.762 0.104 0.000 1.757 96 H HN -0.051 nan 8.280 nan 0.000 0.546 97 Y N 0.985 121.484 120.300 0.331 0.000 2.492 97 Y HA 0.278 4.828 4.550 0.000 0.000 0.346 97 Y C -0.355 175.680 175.900 0.223 0.000 0.997 97 Y CA -0.875 57.336 58.100 0.185 0.000 1.025 97 Y CB 1.724 40.175 38.460 -0.015 0.000 1.263 97 Y HN 0.361 nan 8.280 nan 0.000 0.454 98 I N 3.807 124.610 120.570 0.388 0.000 2.354 98 I HA 0.226 4.396 4.170 0.000 0.000 0.292 98 I C -0.735 175.619 176.117 0.395 0.000 0.989 98 I CA -0.979 60.538 61.300 0.363 0.000 1.188 98 I CB 0.655 38.808 38.000 0.255 0.000 1.342 98 I HN 0.446 nan 8.210 nan 0.000 0.457 99 F N 8.174 128.261 119.950 0.229 0.000 2.444 99 F HA 0.521 5.048 4.527 0.000 0.000 0.342 99 F C -1.165 174.780 175.800 0.242 0.000 1.121 99 F CA -0.660 57.448 58.000 0.179 0.000 0.997 99 F CB 1.223 40.278 39.000 0.091 0.000 1.130 99 F HN 0.399 nan 8.300 nan 0.000 0.454 100 Y N 4.974 125.026 120.300 -0.413 0.000 2.462 100 Y HA 0.690 5.240 4.550 0.000 0.000 0.346 100 Y C -1.200 174.369 175.900 -0.551 0.000 0.976 100 Y CA -0.805 57.122 58.100 -0.288 0.000 1.044 100 Y CB 1.846 40.254 38.460 -0.087 0.000 1.230 100 Y HN 0.685 nan 8.280 nan 0.000 0.455 101 S N 3.566 118.456 115.700 -1.350 0.000 2.547 101 S HA 0.636 5.106 4.470 0.000 0.000 0.270 101 S C -1.730 172.335 174.600 -0.892 0.000 1.150 101 S CA -1.078 56.484 58.200 -1.064 0.000 0.850 101 S CB 2.149 64.975 63.200 -0.623 0.000 1.118 101 S HN 0.711 nan 8.310 nan 0.000 0.461 102 E N -0.083 119.769 120.200 -0.581 0.000 2.266 102 E HA 0.750 5.101 4.350 0.000 0.000 0.268 102 E C -0.017 176.508 176.600 -0.126 0.000 0.879 102 E CA -0.864 55.382 56.400 -0.257 0.000 0.762 102 E CB 2.120 31.744 29.700 -0.126 0.000 1.199 102 E HN 1.016 nan 8.360 nan 0.000 0.422 103 G N 1.630 110.434 108.800 0.007 0.000 2.435 103 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 103 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 103 G C -1.465 173.474 174.900 0.065 0.000 1.240 103 G CA -0.503 44.653 45.100 0.093 0.000 0.872 103 G HN 0.497 nan 8.290 nan 0.000 0.480 109 P HA 0.238 nan 4.420 nan 0.000 0.275 109 P C -1.140 176.181 177.300 0.035 0.000 1.227 109 P CA -0.390 62.728 63.100 0.029 0.000 0.781 109 P CB 1.299 33.016 31.700 0.028 0.000 0.906 110 V N 3.801 123.738 119.914 0.038 0.000 3.012 110 V HA 0.707 4.827 4.120 0.000 0.000 0.307 110 V C -1.152 174.962 176.094 0.033 0.000 1.166 110 V CA -0.756 61.571 62.300 0.044 0.000 0.974 110 V CB 2.467 34.318 31.823 0.047 0.000 1.040 110 V HN 0.875 nan 8.190 nan 0.000 0.428 111 R N 3.923 124.450 120.500 0.046 0.000 2.643 111 R HA 0.909 5.249 4.340 0.000 0.000 0.269 111 R C -0.623 175.734 176.300 0.095 0.000 1.037 111 R CA -0.483 55.626 56.100 0.014 0.000 0.894 111 R CB 2.056 32.403 30.300 0.079 0.000 1.238 111 R HN 1.262 nan 8.270 nan 0.000 0.459 112 G N 0.589 109.438 108.800 0.080 0.000 2.576 112 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 112 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 112 G C -1.821 173.255 174.900 0.293 0.000 1.442 112 G CA -0.660 44.563 45.100 0.204 0.000 0.792 112 G HN 0.348 nan 8.290 nan 0.000 0.491 113 V N 0.594 120.701 119.914 0.320 0.000 2.555 113 V HA 0.648 4.768 4.120 0.000 0.000 0.302 113 V C -0.285 176.132 176.094 0.539 0.000 1.038 113 V CA -0.710 61.799 62.300 0.349 0.000 0.887 113 V CB 1.717 33.565 31.823 0.043 0.000 0.991 113 V HN 0.711 nan 8.190 nan 0.000 0.434 114 K N 3.725 124.473 120.400 0.580 0.000 2.422 114 K HA 0.672 4.992 4.320 0.000 0.000 0.251 114 K C -1.582 175.311 176.600 0.488 0.000 0.933 114 K CA -0.929 55.666 56.287 0.515 0.000 0.798 114 K CB 2.808 35.526 32.500 0.362 0.000 1.238 114 K HN 0.421 nan 8.250 nan 0.000 0.428 115 L N 3.193 124.593 121.223 0.296 0.000 2.296 115 L HA 0.493 4.833 4.340 0.000 0.000 0.286 115 L C -0.978 176.027 176.870 0.225 0.000 1.023 115 L CA -0.554 54.438 54.840 0.254 0.000 0.812 115 L CB 1.659 43.731 42.059 0.021 0.000 1.223 115 L HN 0.490 nan 8.230 nan 0.000 0.421 116 V N 1.987 122.094 119.914 0.322 0.000 2.823 116 V HA 1.099 5.219 4.120 0.000 0.000 0.312 116 V C -0.184 176.267 176.094 0.595 0.000 1.072 116 V CA 0.048 62.571 62.300 0.372 0.000 0.937 116 V CB 1.213 33.174 31.823 0.229 0.000 1.013 116 V HN 0.992 nan 8.190 nan 0.000 0.430 117 G N 2.419 111.579 108.800 0.601 0.000 2.690 117 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 117 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 117 G C -0.148 174.876 174.900 0.206 0.000 1.403 117 G CA -0.865 44.455 45.100 0.367 0.000 0.864 117 G HN 0.583 nan 8.290 nan 0.000 0.480 118 R N -0.387 119.978 120.500 -0.226 0.000 2.148 118 R HA 0.013 4.353 4.340 0.000 0.000 0.227 118 R C 0.013 176.307 176.300 -0.010 0.000 1.103 118 R CA 0.714 56.610 56.100 -0.340 0.000 0.983 118 R CB -0.100 29.909 30.300 -0.485 0.000 0.874 118 R HN 0.627 nan 8.270 nan 0.000 0.451 119 D N 0.298 120.647 120.400 -0.085 0.000 2.256 119 D HA 0.143 4.784 4.640 0.000 0.000 0.240 119 D C -1.562 174.583 176.300 -0.258 0.000 1.062 119 D CA -2.166 51.727 54.000 -0.179 0.000 0.832 119 D CB 1.969 42.688 40.800 -0.134 0.000 1.135 119 D HN -0.165 nan 8.370 nan 0.000 0.484 120 P HA -0.169 nan 4.420 nan 0.000 0.220 120 P C 0.124 177.295 177.300 -0.215 0.000 1.148 120 P CA 0.610 63.366 63.100 -0.574 0.000 0.803 120 P CB 0.170 31.349 31.700 -0.870 0.000 0.782 121 K N 1.273 121.569 120.400 -0.172 0.000 2.436 121 K HA 0.018 4.338 4.320 0.000 0.000 0.275 121 K C 0.436 177.019 176.600 -0.028 0.000 0.999 121 K CA -0.250 55.986 56.287 -0.085 0.000 0.980 121 K CB 0.002 32.458 32.500 -0.072 0.000 0.919 121 K HN -0.064 nan 8.250 nan 0.000 0.484 122 N N 3.212 121.896 118.700 -0.027 0.000 2.447 122 N HA -0.079 4.662 4.740 0.000 0.000 0.263 122 N C -0.721 174.783 175.510 -0.010 0.000 1.226 122 N CA 0.401 53.440 53.050 -0.019 0.000 0.906 122 N CB 0.363 38.833 38.487 -0.028 0.000 1.060 122 N HN 0.505 nan 8.380 nan 0.000 0.468 123 N N 3.869 122.557 118.700 -0.020 0.000 2.524 123 N HA 0.163 4.903 4.740 0.000 0.000 0.261 123 N C 1.002 176.470 175.510 -0.069 0.000 0.998 123 N CA -0.348 52.683 53.050 -0.032 0.000 0.915 123 N CB 0.855 39.331 38.487 -0.019 0.000 1.187 123 N HN 0.413 nan 8.380 nan 0.000 0.507 124 L N 2.585 123.787 121.223 -0.035 0.000 2.131 124 L HA -0.141 4.199 4.340 0.000 0.000 0.210 124 L C 1.520 178.380 176.870 -0.016 0.000 1.092 124 L CA 1.263 56.090 54.840 -0.021 0.000 0.759 124 L CB -0.004 42.052 42.059 -0.005 0.000 0.903 124 L HN 0.489 nan 8.230 nan 0.000 0.435 125 E N 0.378 120.563 120.200 -0.024 0.000 2.152 125 E HA -0.113 4.238 4.350 0.000 0.000 0.192 125 E C 2.280 178.861 176.600 -0.031 0.000 0.983 125 E CA 1.075 57.473 56.400 -0.003 0.000 0.818 125 E CB -0.236 29.461 29.700 -0.004 0.000 0.758 125 E HN 0.456 nan 8.360 nan 0.000 0.467 126 A N 0.742 123.480 122.820 -0.136 0.000 1.930 126 A HA -0.055 4.265 4.320 0.000 0.000 0.215 126 A C 2.082 179.628 177.584 -0.063 0.000 1.176 126 A CA 0.707 52.607 52.037 -0.228 0.000 0.632 126 A CB -0.447 18.107 19.000 -0.744 0.000 0.819 126 A HN 0.240 nan 8.150 nan 0.000 0.445 127 L N 0.281 121.474 121.223 -0.049 0.000 2.083 127 L HA -0.127 4.213 4.340 0.000 0.000 0.209 127 L C 2.228 179.188 176.870 0.150 0.000 1.083 127 L CA 2.450 57.312 54.840 0.036 0.000 0.752 127 L CB -0.522 41.528 42.059 -0.014 0.000 0.899 127 L HN 0.614 nan 8.230 nan 0.000 0.433 128 E N -1.068 119.186 120.200 0.090 0.000 2.106 128 E HA -0.266 4.084 4.350 0.000 0.000 0.192 128 E C 1.685 178.348 176.600 0.104 0.000 0.984 128 E CA 1.283 57.738 56.400 0.092 0.000 0.806 128 E CB -0.022 29.717 29.700 0.065 0.000 0.750 128 E HN 0.528 nan 8.360 nan 0.000 0.458 129 D N -0.332 120.136 120.400 0.113 0.000 2.117 129 D HA -0.164 4.476 4.640 0.000 0.000 0.198 129 D C 1.749 178.126 176.300 0.127 0.000 0.982 129 D CA 0.776 54.844 54.000 0.113 0.000 0.828 129 D CB -0.306 40.567 40.800 0.122 0.000 0.967 129 D HN 0.258 nan 8.370 nan 0.000 0.464 130 F N 1.368 121.332 119.950 0.023 0.000 2.134 130 F HA -0.086 4.442 4.527 0.000 0.000 0.299 130 F C 2.154 177.974 175.800 0.034 0.000 1.097 130 F CA 1.543 59.568 58.000 0.041 0.000 1.264 130 F CB -0.169 38.857 39.000 0.044 0.000 1.001 130 F HN -0.071 nan 8.300 nan 0.000 0.479 131 E N 0.435 120.711 120.200 0.127 0.000 2.150 131 E HA -0.240 4.110 4.350 0.000 0.000 0.193 131 E C 2.234 178.771 176.600 -0.105 0.000 0.985 131 E CA 0.856 57.250 56.400 -0.010 0.000 0.814 131 E CB -0.171 29.602 29.700 0.123 0.000 0.752 131 E HN 0.318 nan 8.360 nan 0.000 0.466 132 K N 0.321 120.686 120.400 -0.058 0.000 2.097 132 K HA -0.091 4.229 4.320 0.000 0.000 0.205 132 K C 1.899 178.426 176.600 -0.122 0.000 1.050 132 K CA 1.007 57.254 56.287 -0.067 0.000 0.938 132 K CB -0.066 32.418 32.500 -0.027 0.000 0.718 132 K HN 0.109 nan 8.250 nan 0.000 0.442 133 A N 1.044 123.768 122.820 -0.160 0.000 1.898 133 A HA -0.029 4.291 4.320 0.000 0.000 0.216 133 A C 2.336 179.752 177.584 -0.280 0.000 1.181 133 A CA 1.729 53.648 52.037 -0.197 0.000 0.620 133 A CB -0.589 18.315 19.000 -0.159 0.000 0.819 133 A HN 0.402 nan 8.150 nan 0.000 0.442 134 A N -0.377 122.210 122.820 -0.388 0.000 1.933 134 A HA 0.109 4.429 4.320 0.000 0.000 0.218 134 A C 2.368 179.824 177.584 -0.213 0.000 1.175 134 A CA 1.929 53.758 52.037 -0.346 0.000 0.628 134 A CB -1.307 17.436 19.000 -0.428 0.000 0.814 134 A HN 0.692 nan 8.150 nan 0.000 0.444 135 G N -0.550 108.145 108.800 -0.175 0.000 2.402 135 G HA2 0.027 3.987 3.960 0.000 0.000 0.216 135 G HA3 0.027 3.987 3.960 0.000 0.000 0.216 135 G C 1.732 176.552 174.900 -0.134 0.000 1.162 135 G CA 1.316 46.343 45.100 -0.122 0.000 0.777 135 G HN 0.801 nan 8.290 nan 0.000 0.539 136 A N 0.471 123.196 122.820 -0.158 0.000 1.972 136 A HA 0.017 4.337 4.320 0.000 0.000 0.219 136 A C 2.323 179.775 177.584 -0.221 0.000 1.169 136 A CA 1.160 53.095 52.037 -0.170 0.000 0.635 136 A CB -0.180 18.716 19.000 -0.172 0.000 0.810 136 A HN 0.216 nan 8.150 nan 0.000 0.446 137 R N -1.067 119.265 120.500 -0.280 0.000 2.310 137 R HA 0.132 4.473 4.340 0.000 0.000 0.202 137 R C 1.151 177.322 176.300 -0.216 0.000 0.933 137 R CA 0.650 56.529 56.100 -0.369 0.000 1.054 137 R CB -0.764 29.191 30.300 -0.575 0.000 0.985 137 R HN 0.842 nan 8.270 nan 0.000 0.489 138 G N 1.304 110.016 108.800 -0.148 0.000 2.182 138 G HA2 -0.233 3.728 3.960 0.000 0.000 0.248 138 G HA3 -0.233 3.728 3.960 0.000 0.000 0.248 138 G C 0.338 175.205 174.900 -0.055 0.000 1.042 138 G CA 0.105 45.153 45.100 -0.086 0.000 0.775 138 G HN 0.366 nan 8.290 nan 0.000 0.501 139 L N 0.789 121.972 121.223 -0.066 0.000 3.122 139 L HA 0.213 4.554 4.340 0.000 0.000 0.274 139 L C 2.359 179.212 176.870 -0.029 0.000 1.222 139 L CA 0.649 55.473 54.840 -0.028 0.000 1.028 139 L CB 0.486 42.538 42.059 -0.010 0.000 1.386 139 L HN 0.365 nan 8.230 nan 0.000 0.578 140 S N -1.025 114.649 115.700 -0.044 0.000 2.440 140 S HA -0.182 4.288 4.470 0.000 0.000 0.238 140 S C 1.836 176.436 174.600 0.000 0.000 1.010 140 S CA 1.683 59.864 58.200 -0.031 0.000 0.972 140 S CB -0.560 62.617 63.200 -0.038 0.000 0.774 140 S HN 0.558 nan 8.310 nan 0.000 0.501 141 T N -1.742 112.815 114.554 0.006 0.000 3.086 141 T HA 0.251 4.601 4.350 0.000 0.000 0.250 141 T C 0.361 175.079 174.700 0.031 0.000 1.074 141 T CA -0.401 61.709 62.100 0.017 0.000 0.988 141 T CB -0.130 68.746 68.868 0.012 0.000 0.988 141 T HN 0.160 nan 8.240 nan 0.000 0.530 142 E N 2.337 122.559 120.200 0.038 0.000 2.392 142 E HA 0.369 4.719 4.350 0.000 0.000 0.256 142 E C 0.148 176.790 176.600 0.071 0.000 1.145 142 E CA -0.149 56.284 56.400 0.054 0.000 0.929 142 E CB 0.889 30.627 29.700 0.063 0.000 0.998 142 E HN 0.285 nan 8.360 nan 0.000 0.442 143 S N 0.555 116.299 115.700 0.072 0.000 2.584 143 S HA 0.275 4.745 4.470 0.000 0.000 0.270 143 S C 0.538 175.205 174.600 0.111 0.000 1.346 143 S CA -0.240 58.007 58.200 0.077 0.000 1.018 143 S CB 0.298 63.535 63.200 0.062 0.000 0.899 143 S HN 0.260 nan 8.310 nan 0.000 0.542 144 I N 2.108 122.743 120.570 0.108 0.000 2.465 144 I HA 0.393 4.563 4.170 0.000 0.000 0.291 144 I C -1.133 175.022 176.117 0.064 0.000 1.014 144 I CA -0.717 60.662 61.300 0.132 0.000 1.093 144 I CB 1.723 39.826 38.000 0.172 0.000 1.267 144 I HN 0.316 nan 8.210 nan 0.000 0.431 145 L N 7.897 129.146 121.223 0.043 0.000 2.325 145 L HA 0.559 4.899 4.340 0.000 0.000 0.281 145 L C -0.830 176.022 176.870 -0.030 0.000 1.004 145 L CA -0.084 54.764 54.840 0.014 0.000 0.823 145 L CB 1.360 43.437 42.059 0.030 0.000 1.236 145 L HN 0.423 nan 8.230 nan 0.000 0.415 146 I N 8.074 128.624 120.570 -0.034 0.000 2.313 146 I HA 0.279 4.450 4.170 0.000 0.000 0.286 146 I C -1.729 174.376 176.117 -0.020 0.000 1.091 146 I CA -1.632 59.637 61.300 -0.052 0.000 1.216 146 I CB 0.758 38.726 38.000 -0.053 0.000 1.434 146 I HN 0.528 nan 8.210 nan 0.000 0.487 147 P HA -0.035 nan 4.420 nan 0.000 0.266 147 P C -0.314 176.993 177.300 0.011 0.000 1.193 147 P CA -0.264 62.841 63.100 0.008 0.000 0.770 147 P CB 0.794 32.506 31.700 0.019 0.000 0.836 148 R N 2.324 122.832 120.500 0.013 0.000 2.442 148 R HA 0.074 4.415 4.340 0.000 0.000 0.291 148 R C 0.107 176.422 176.300 0.025 0.000 1.069 148 R CA -0.250 55.858 56.100 0.013 0.000 1.022 148 R CB 0.333 30.639 30.300 0.010 0.000 0.976 148 R HN 0.443 nan 8.270 nan 0.000 0.443 149 Q N 1.773 121.589 119.800 0.026 0.000 2.243 149 Q HA 0.255 4.595 4.340 0.000 0.000 0.252 149 Q C -0.856 175.170 176.000 0.044 0.000 0.909 149 Q CA -0.167 55.667 55.803 0.051 0.000 0.922 149 Q CB 2.102 30.867 28.738 0.046 0.000 1.215 149 Q HN 0.564 nan 8.270 nan 0.000 0.427 150 S N 0.696 116.432 115.700 0.059 0.000 2.549 150 S HA 0.232 4.702 4.470 0.000 0.000 0.280 150 S C 0.361 174.995 174.600 0.056 0.000 1.109 150 S CA -0.436 57.790 58.200 0.044 0.000 0.905 150 S CB 1.463 64.680 63.200 0.029 0.000 1.081 150 S HN 0.578 nan 8.310 nan 0.000 0.477 151 E N 1.202 121.428 120.200 0.044 0.000 2.216 151 E HA 0.093 4.444 4.350 0.000 0.000 0.192 151 E C 0.829 177.444 176.600 0.026 0.000 0.988 151 E CA 1.054 57.480 56.400 0.044 0.000 0.834 151 E CB 0.317 30.037 29.700 0.034 0.000 0.772 151 E HN 0.752 nan 8.360 nan 0.000 0.479 152 T N -4.045 110.520 114.554 0.019 0.000 2.812 152 T HA 0.454 4.804 4.350 0.000 0.000 0.294 152 T C -0.975 173.730 174.700 0.009 0.000 1.159 152 T CA -0.940 61.166 62.100 0.010 0.000 1.008 152 T CB 1.243 70.115 68.868 0.006 0.000 1.289 152 T HN -0.033 nan 8.240 nan 0.000 0.514 153 c N 1.711 120.313 118.600 0.004 0.000 2.345 153 c HA 0.870 5.440 4.570 0.000 0.000 0.323 153 c C 0.088 174.179 174.090 0.002 0.000 1.276 153 c CA 0.038 56.368 56.329 0.003 0.000 1.543 153 c CB -0.003 42.507 42.510 0.000 0.000 2.211 153 c HN 0.990 nan 8.230 nan 0.000 0.493 154 S N 0.000 115.702 115.700 0.003 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.201 58.200 0.002 0.000 1.107 154 S CB 0.000 63.201 63.200 0.002 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517