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 2ol1_1_B DATA FIRST_RESID 8 DATA SEQUENCE SPVRFVKETN RAKSPTRQSP GAAGYDLYSA YDYTIPPGER QLIKTDISMS DATA SEQUENCE MPKFCYGRIA PRSGLSLKGI DIGGGVIDED YRGNIGVILI NNGKCTFNVN DATA SEQUENCE TGDRIAQLIY QRIYYPELEE VQSL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.584 174.600 -0.026 0.000 1.055 8 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 9 P HA 0.258 nan 4.420 nan 0.000 0.269 9 P C -0.769 176.511 177.300 -0.032 0.000 1.215 9 P CA -0.395 62.691 63.100 -0.023 0.000 0.780 9 P CB 0.237 31.942 31.700 0.008 0.000 0.898 10 V N 3.752 123.630 119.914 -0.060 0.000 2.427 10 V HA 0.113 4.233 4.120 -0.001 0.000 0.268 10 V C 1.185 177.328 176.094 0.081 0.000 1.046 10 V CA -0.249 62.030 62.300 -0.036 0.000 0.970 10 V CB -0.198 31.539 31.823 -0.143 0.000 1.001 10 V HN 0.485 nan 8.190 nan 0.000 0.476 11 R N 4.905 125.445 120.500 0.068 0.000 2.438 11 R HA 0.513 4.852 4.340 -0.001 0.000 0.287 11 R C -0.514 175.884 176.300 0.163 0.000 1.077 11 R CA -0.078 56.062 56.100 0.066 0.000 1.034 11 R CB 0.699 30.998 30.300 -0.001 0.000 0.993 11 R HN 0.703 nan 8.270 nan 0.000 0.459 12 F N -0.775 119.178 119.950 0.005 0.000 2.588 12 F HA 0.694 5.220 4.527 -0.000 0.000 0.314 12 F C -1.179 174.629 175.800 0.013 0.000 1.069 12 F CA -1.324 56.686 58.000 0.016 0.000 0.931 12 F CB 1.083 40.103 39.000 0.033 0.000 1.260 12 F HN 0.069 nan 8.300 nan 0.000 0.465 13 V N 2.185 122.159 119.914 0.099 0.000 2.604 13 V HA 0.391 4.511 4.120 -0.001 0.000 0.305 13 V C -0.553 175.623 176.094 0.136 0.000 1.043 13 V CA -1.176 61.125 62.300 0.002 0.000 0.888 13 V CB 2.039 33.860 31.823 -0.003 0.000 0.995 13 V HN 0.738 nan 8.190 nan 0.000 0.429 14 K N 3.252 123.703 120.400 0.085 0.000 2.284 14 K HA 0.292 4.612 4.320 -0.001 0.000 0.287 14 K C 0.655 177.297 176.600 0.069 0.000 1.081 14 K CA -0.161 56.196 56.287 0.117 0.000 0.910 14 K CB 1.424 33.984 32.500 0.101 0.000 1.088 14 K HN 0.649 nan 8.250 nan 0.000 0.478 15 E N 0.847 121.097 120.200 0.083 0.000 2.106 15 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 15 E C 0.663 177.302 176.600 0.065 0.000 0.984 15 E CA 1.256 57.699 56.400 0.071 0.000 0.806 15 E CB 0.377 30.133 29.700 0.092 0.000 0.750 15 E HN 0.710 nan 8.360 nan 0.000 0.458 16 T N -1.918 112.674 114.554 0.063 0.000 2.838 16 T HA 0.135 4.484 4.350 -0.001 0.000 0.292 16 T C 0.346 175.056 174.700 0.016 0.000 1.113 16 T CA -0.683 61.443 62.100 0.043 0.000 1.008 16 T CB 1.084 69.987 68.868 0.058 0.000 1.259 16 T HN -0.025 nan 8.240 nan 0.000 0.520 17 N N 0.043 118.744 118.700 0.002 0.000 2.521 17 N HA -0.025 4.715 4.740 -0.001 0.000 0.188 17 N C 1.206 176.692 175.510 -0.040 0.000 1.146 17 N CA 0.173 53.216 53.050 -0.011 0.000 0.893 17 N CB -0.497 37.985 38.487 -0.010 0.000 0.975 17 N HN 0.626 nan 8.380 nan 0.000 0.451 18 R N -0.289 120.167 120.500 -0.074 0.000 2.240 18 R HA 0.252 4.592 4.340 -0.001 0.000 0.203 18 R C 0.528 176.757 176.300 -0.119 0.000 1.011 18 R CA 0.428 56.442 56.100 -0.143 0.000 1.007 18 R CB 0.046 30.165 30.300 -0.302 0.000 0.911 18 R HN 0.216 nan 8.270 nan 0.000 0.468 19 A N 1.942 124.730 122.820 -0.054 0.000 2.425 19 A HA 0.193 4.513 4.320 -0.001 0.000 0.249 19 A C -0.354 177.231 177.584 0.003 0.000 1.084 19 A CA 0.119 52.160 52.037 0.006 0.000 0.781 19 A CB 0.325 19.368 19.000 0.072 0.000 1.019 19 A HN 0.116 nan 8.150 nan 0.000 0.490 20 K N 1.564 121.966 120.400 0.003 0.000 2.292 20 K HA 0.409 4.729 4.320 -0.001 0.000 0.257 20 K C -0.564 176.058 176.600 0.037 0.000 0.940 20 K CA -0.379 55.862 56.287 -0.076 0.000 0.811 20 K CB 1.933 34.179 32.500 -0.422 0.000 1.120 20 K HN 0.630 nan 8.250 nan 0.000 0.428 21 S N 3.891 119.622 115.700 0.051 0.000 2.525 21 S HA 0.074 4.543 4.470 -0.001 0.000 0.285 21 S C -2.263 172.342 174.600 0.007 0.000 1.283 21 S CA -0.844 57.353 58.200 -0.005 0.000 1.072 21 S CB -0.169 63.131 63.200 0.166 0.000 0.867 21 S HN 0.350 nan 8.310 nan 0.000 0.492 22 P HA 0.210 nan 4.420 nan 0.000 0.267 22 P C -0.657 176.728 177.300 0.143 0.000 1.205 22 P CA -0.059 63.071 63.100 0.050 0.000 0.765 22 P CB 0.461 32.121 31.700 -0.067 0.000 0.828 23 T N 2.756 117.428 114.554 0.197 0.000 2.900 23 T HA 0.457 4.807 4.350 -0.001 0.000 0.295 23 T C -0.251 174.442 174.700 -0.011 0.000 1.044 23 T CA -1.039 61.145 62.100 0.138 0.000 0.995 23 T CB 1.639 70.578 68.868 0.118 0.000 1.072 23 T HN 0.174 nan 8.240 nan 0.000 0.473 24 R N 1.699 122.091 120.500 -0.180 0.000 2.308 24 R HA 0.228 4.568 4.340 -0.001 0.000 0.305 24 R C 1.317 177.536 176.300 -0.135 0.000 1.053 24 R CA -0.606 55.312 56.100 -0.304 0.000 0.957 24 R CB 0.907 30.909 30.300 -0.496 0.000 1.022 24 R HN 0.668 nan 8.270 nan 0.000 0.461 25 Q N 0.623 120.357 119.800 -0.110 0.000 2.084 25 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 25 Q C 0.525 176.492 176.000 -0.053 0.000 0.978 25 Q CA 1.484 57.252 55.803 -0.058 0.000 0.844 25 Q CB 0.123 28.829 28.738 -0.052 0.000 0.898 25 Q HN 0.678 nan 8.270 nan 0.000 0.426 26 S N -1.543 114.112 115.700 -0.075 0.000 2.607 26 S HA 0.349 4.819 4.470 -0.001 0.000 0.273 26 S C -2.440 172.117 174.600 -0.071 0.000 1.148 26 S CA -1.259 56.906 58.200 -0.057 0.000 0.833 26 S CB 1.985 65.158 63.200 -0.045 0.000 1.130 26 S HN -0.197 nan 8.310 nan 0.000 0.470 27 P HA 0.102 nan 4.420 nan 0.000 0.228 27 P C 0.975 178.246 177.300 -0.048 0.000 1.151 27 P CA 1.251 64.324 63.100 -0.046 0.000 0.770 27 P CB -0.469 31.215 31.700 -0.026 0.000 0.786 28 G N -0.949 107.822 108.800 -0.049 0.000 3.453 28 G HA2 0.405 4.364 3.960 -0.001 0.000 0.263 28 G HA3 0.405 4.364 3.960 -0.001 0.000 0.263 28 G C 0.386 175.253 174.900 -0.056 0.000 1.060 28 G CA 0.083 45.157 45.100 -0.044 0.000 0.793 28 G HN 0.404 nan 8.290 nan 0.000 0.532 29 A N 0.340 123.110 122.820 -0.083 0.000 2.401 29 A HA 0.660 4.980 4.320 -0.001 0.000 0.259 29 A C 1.640 179.160 177.584 -0.106 0.000 1.103 29 A CA 0.416 52.392 52.037 -0.101 0.000 0.789 29 A CB 0.856 19.774 19.000 -0.136 0.000 1.035 29 A HN 0.678 nan 8.150 nan 0.000 0.491 30 A N 2.639 125.413 122.820 -0.076 0.000 1.969 30 A HA 0.371 4.691 4.320 -0.001 0.000 0.218 30 A C 1.259 178.819 177.584 -0.040 0.000 1.169 30 A CA 1.646 53.654 52.037 -0.048 0.000 0.635 30 A CB -0.446 18.530 19.000 -0.040 0.000 0.810 30 A HN 1.550 nan 8.150 nan 0.000 0.445 31 G N -2.825 105.924 108.800 -0.086 0.000 2.605 31 G HA2 0.532 4.492 3.960 -0.001 0.000 0.296 31 G HA3 0.532 4.492 3.960 -0.001 0.000 0.296 31 G C -1.398 173.424 174.900 -0.131 0.000 1.304 31 G CA -0.624 44.454 45.100 -0.037 0.000 0.941 31 G HN 0.063 nan 8.290 nan 0.000 0.475 32 Y N 0.819 121.071 120.300 -0.078 0.000 2.326 32 Y HA 0.262 4.811 4.550 -0.001 0.000 0.337 32 Y C 0.285 176.108 175.900 -0.128 0.000 1.023 32 Y CA -0.908 57.154 58.100 -0.063 0.000 1.143 32 Y CB 1.169 39.618 38.460 -0.019 0.000 1.183 32 Y HN 0.311 nan 8.280 nan 0.000 0.485 33 D N 4.019 124.391 120.400 -0.047 0.000 2.493 33 D HA 0.109 4.749 4.640 -0.001 0.000 0.240 33 D C -0.383 175.708 176.300 -0.349 0.000 1.142 33 D CA 0.573 54.419 54.000 -0.257 0.000 0.872 33 D CB 0.745 41.338 40.800 -0.345 0.000 1.173 33 D HN 0.426 nan 8.370 nan 0.000 0.467 34 L N 2.483 123.457 121.223 -0.415 0.000 2.334 34 L HA 0.425 4.764 4.340 -0.001 0.000 0.276 34 L C -0.676 175.937 176.870 -0.428 0.000 1.014 34 L CA -0.939 53.726 54.840 -0.291 0.000 0.815 34 L CB 0.939 42.921 42.059 -0.128 0.000 1.268 34 L HN 0.294 nan 8.230 nan 0.000 0.428 35 Y N 0.149 120.456 120.300 0.012 0.000 2.485 35 Y HA 0.321 4.871 4.550 -0.000 0.000 0.345 35 Y C 0.414 176.338 175.900 0.039 0.000 0.998 35 Y CA -0.702 57.411 58.100 0.023 0.000 1.059 35 Y CB 2.183 40.650 38.460 0.012 0.000 1.234 35 Y HN 0.461 nan 8.280 nan 0.000 0.461 36 S N 1.021 116.850 115.700 0.215 0.000 2.531 36 S HA 0.396 4.866 4.470 -0.001 0.000 0.279 36 S C 0.868 175.553 174.600 0.142 0.000 1.305 36 S CA 0.076 58.400 58.200 0.205 0.000 1.058 36 S CB 0.568 63.917 63.200 0.248 0.000 0.899 36 S HN 0.857 nan 8.310 nan 0.000 0.493 37 A N 4.545 127.420 122.820 0.091 0.000 2.218 37 A HA 0.356 4.675 4.320 -0.001 0.000 0.209 37 A C -0.228 176.975 177.584 -0.635 0.000 1.168 37 A CA 0.424 52.302 52.037 -0.266 0.000 0.804 37 A CB -0.081 18.707 19.000 -0.353 0.000 0.834 37 A HN 0.819 nan 8.150 nan 0.000 0.482 38 Y N -1.399 118.996 120.300 0.159 0.000 2.677 38 Y HA 0.475 5.024 4.550 -0.000 0.000 0.334 38 Y C -0.965 174.895 175.900 -0.066 0.000 1.154 38 Y CA -1.771 56.315 58.100 -0.024 0.000 1.070 38 Y CB 0.799 39.134 38.460 -0.209 0.000 1.294 38 Y HN -0.056 nan 8.280 nan 0.000 0.475 39 D N 0.640 121.014 120.400 -0.043 0.000 2.304 39 D HA 0.333 4.972 4.640 -0.001 0.000 0.250 39 D C -1.281 174.841 176.300 -0.297 0.000 1.107 39 D CA 0.400 54.358 54.000 -0.070 0.000 0.885 39 D CB 0.474 41.242 40.800 -0.055 0.000 1.192 39 D HN 0.316 nan 8.370 nan 0.000 0.436 40 Y N -0.324 120.006 120.300 0.050 0.000 2.562 40 Y HA 0.455 5.005 4.550 -0.001 0.000 0.345 40 Y C 0.047 175.956 175.900 0.014 0.000 1.045 40 Y CA -0.858 57.269 58.100 0.046 0.000 1.028 40 Y CB 2.310 40.815 38.460 0.075 0.000 1.297 40 Y HN 0.040 nan 8.280 nan 0.000 0.463 41 T N 3.746 118.416 114.554 0.193 0.000 2.881 41 T HA 0.593 4.943 4.350 -0.001 0.000 0.291 41 T C -0.812 173.974 174.700 0.144 0.000 0.990 41 T CA -0.489 61.681 62.100 0.117 0.000 0.976 41 T CB 0.368 69.272 68.868 0.061 0.000 0.970 41 T HN 0.353 nan 8.240 nan 0.000 0.438 42 I N 4.943 125.613 120.570 0.166 0.000 2.355 42 I HA 0.355 4.524 4.170 -0.001 0.000 0.288 42 I C -2.431 173.766 176.117 0.133 0.000 0.999 42 I CA -2.704 58.692 61.300 0.159 0.000 1.163 42 I CB 1.736 39.854 38.000 0.196 0.000 1.316 42 I HN 0.275 nan 8.210 nan 0.000 0.454 43 P HA 0.174 nan 4.420 nan 0.000 0.272 43 P C -2.516 174.821 177.300 0.061 0.000 1.223 43 P CA -1.254 61.887 63.100 0.069 0.000 0.784 43 P CB -0.199 31.531 31.700 0.049 0.000 0.923 44 P HA 0.065 nan 4.420 nan 0.000 0.268 44 P C 0.850 178.161 177.300 0.020 0.000 1.204 44 P CA 1.041 64.161 63.100 0.033 0.000 0.768 44 P CB 0.031 31.748 31.700 0.030 0.000 0.842 45 G N 0.748 109.552 108.800 0.007 0.000 2.153 45 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.252 45 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.252 45 G C 0.021 174.923 174.900 0.004 0.000 0.994 45 G CA -0.072 45.029 45.100 0.001 0.000 0.698 45 G HN 0.537 nan 8.290 nan 0.000 0.521 46 E N -0.696 119.509 120.200 0.010 0.000 2.393 46 E HA 0.722 5.072 4.350 -0.001 0.000 0.265 46 E C 0.526 177.131 176.600 0.007 0.000 0.941 46 E CA -0.733 55.675 56.400 0.013 0.000 0.801 46 E CB 1.601 31.318 29.700 0.027 0.000 1.313 46 E HN 0.680 nan 8.360 nan 0.000 0.435 47 R N -0.159 120.345 120.500 0.007 0.000 2.836 47 R HA 0.690 5.029 4.340 -0.001 0.000 0.269 47 R C -1.035 175.266 176.300 0.003 0.000 1.010 47 R CA -0.962 55.136 56.100 -0.004 0.000 0.930 47 R CB 1.619 31.908 30.300 -0.020 0.000 1.218 47 R HN 0.299 nan 8.270 nan 0.000 0.473 48 Q N 1.290 121.077 119.800 -0.020 0.000 2.284 48 Q HA 0.321 4.661 4.340 -0.001 0.000 0.269 48 Q C -2.026 173.911 176.000 -0.105 0.000 1.026 48 Q CA -0.811 54.970 55.803 -0.037 0.000 0.831 48 Q CB 2.067 30.790 28.738 -0.024 0.000 1.322 48 Q HN 0.663 nan 8.270 nan 0.000 0.419 49 L N 4.983 126.158 121.223 -0.081 0.000 2.369 49 L HA 0.424 4.763 4.340 -0.001 0.000 0.279 49 L C -1.120 175.622 176.870 -0.214 0.000 1.108 49 L CA 0.215 54.999 54.840 -0.094 0.000 0.852 49 L CB 0.236 42.283 42.059 -0.021 0.000 1.169 49 L HN 0.619 nan 8.230 nan 0.000 0.452 50 I N 5.564 125.962 120.570 -0.286 0.000 2.321 50 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 50 I C 0.344 176.442 176.117 -0.030 0.000 0.998 50 I CA -0.507 60.527 61.300 -0.443 0.000 1.227 50 I CB 0.926 38.686 38.000 -0.400 0.000 1.368 50 I HN 0.586 nan 8.210 nan 0.000 0.466 51 K N 3.934 124.461 120.400 0.213 0.000 2.276 51 K HA 0.202 4.522 4.320 -0.001 0.000 0.283 51 K C 1.138 177.909 176.600 0.285 0.000 1.044 51 K CA -0.130 56.330 56.287 0.288 0.000 0.944 51 K CB 1.218 33.958 32.500 0.399 0.000 1.012 51 K HN 0.689 nan 8.250 nan 0.000 0.472 52 T N -1.869 112.803 114.554 0.196 0.000 3.051 52 T HA -0.011 4.339 4.350 -0.001 0.000 0.255 52 T C 0.218 175.006 174.700 0.148 0.000 1.085 52 T CA 0.040 62.234 62.100 0.158 0.000 1.109 52 T CB -0.031 68.909 68.868 0.120 0.000 0.921 52 T HN 0.656 nan 8.240 nan 0.000 0.488 53 D N 0.677 121.185 120.400 0.180 0.000 2.945 53 D HA -0.100 4.539 4.640 -0.001 0.000 0.225 53 D C -0.744 175.640 176.300 0.140 0.000 1.158 53 D CA 0.516 54.612 54.000 0.160 0.000 0.805 53 D CB -1.343 39.533 40.800 0.126 0.000 1.098 53 D HN 0.449 nan 8.370 nan 0.000 0.426 54 I N 0.714 121.371 120.570 0.145 0.000 2.406 54 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 54 I C 0.697 176.899 176.117 0.143 0.000 0.999 54 I CA -0.579 60.818 61.300 0.161 0.000 1.124 54 I CB 1.744 39.818 38.000 0.125 0.000 1.289 54 I HN -0.017 nan 8.210 nan 0.000 0.441 55 S N 6.865 122.651 115.700 0.142 0.000 2.532 55 S HA 0.862 5.332 4.470 -0.001 0.000 0.301 55 S C -0.627 174.050 174.600 0.128 0.000 1.083 55 S CA -0.843 57.405 58.200 0.080 0.000 1.025 55 S CB 2.670 65.872 63.200 0.002 0.000 1.056 55 S HN 0.550 nan 8.310 nan 0.000 0.494 56 M N 1.904 121.562 119.600 0.097 0.000 2.518 56 M HA 0.412 4.891 4.480 -0.001 0.000 0.300 56 M C -0.444 175.906 176.300 0.082 0.000 1.175 56 M CA -0.539 54.841 55.300 0.133 0.000 0.890 56 M CB 2.671 35.368 32.600 0.162 0.000 1.710 56 M HN 0.744 nan 8.290 nan 0.000 0.453 57 S N 3.685 119.432 115.700 0.078 0.000 2.642 57 S HA 0.377 4.846 4.470 -0.001 0.000 0.309 57 S C -0.108 174.531 174.600 0.065 0.000 1.125 57 S CA -0.728 57.502 58.200 0.050 0.000 1.055 57 S CB -0.008 63.208 63.200 0.027 0.000 1.157 57 S HN 0.522 nan 8.310 nan 0.000 0.513 58 M N 6.083 125.738 119.600 0.091 0.000 2.248 58 M HA 0.283 4.763 4.480 -0.001 0.000 0.337 58 M C -1.903 174.438 176.300 0.069 0.000 1.121 58 M CA -2.341 53.034 55.300 0.125 0.000 1.155 58 M CB -0.462 32.241 32.600 0.171 0.000 1.514 58 M HN 0.409 nan 8.290 nan 0.000 0.452 59 P HA 0.182 nan 4.420 nan 0.000 0.274 59 P C -0.747 176.580 177.300 0.045 0.000 1.237 59 P CA -0.237 62.864 63.100 0.002 0.000 0.793 59 P CB 0.597 32.247 31.700 -0.084 0.000 0.977 60 K N 0.910 121.331 120.400 0.035 0.000 2.295 60 K HA 0.159 4.478 4.320 -0.001 0.000 0.270 60 K C -0.117 176.544 176.600 0.101 0.000 1.011 60 K CA -0.106 56.171 56.287 -0.017 0.000 0.953 60 K CB -0.301 32.189 32.500 -0.016 0.000 0.956 60 K HN 0.345 nan 8.250 nan 0.000 0.477 61 F N -0.844 119.170 119.950 0.107 0.000 3.074 61 F HA -0.286 4.241 4.527 -0.001 0.000 0.287 61 F C -0.130 175.614 175.800 -0.093 0.000 0.932 61 F CA 0.052 58.001 58.000 -0.086 0.000 0.995 61 F CB -1.794 37.138 39.000 -0.114 0.000 0.966 61 F HN 0.409 nan 8.300 nan 0.000 0.721 62 C N -0.491 118.889 119.300 0.134 0.000 3.173 62 C HA 0.778 5.238 4.460 -0.001 0.000 0.310 62 C C -0.333 174.815 174.990 0.264 0.000 1.306 62 C CA -1.270 57.840 59.018 0.153 0.000 1.426 62 C CB 1.826 29.652 27.740 0.144 0.000 1.800 62 C HN 0.383 nan 8.230 nan 0.000 0.470 63 Y N -0.338 120.018 120.300 0.093 0.000 2.536 63 Y HA 0.774 5.324 4.550 -0.000 0.000 0.347 63 Y C -0.018 175.904 175.900 0.035 0.000 1.000 63 Y CA -0.967 57.182 58.100 0.082 0.000 1.051 63 Y CB 0.906 39.405 38.460 0.066 0.000 1.259 63 Y HN 0.816 nan 8.280 nan 0.000 0.468 64 G N 3.525 112.289 108.800 -0.060 0.000 2.338 64 G HA2 0.368 4.327 3.960 -0.001 0.000 0.295 64 G HA3 0.368 4.327 3.960 -0.001 0.000 0.295 64 G C -1.007 173.739 174.900 -0.256 0.000 1.132 64 G CA -0.998 43.919 45.100 -0.305 0.000 0.922 64 G HN 0.814 nan 8.290 nan 0.000 0.427 65 R N 3.598 123.841 120.500 -0.428 0.000 2.221 65 R HA 0.197 4.537 4.340 -0.001 0.000 0.327 65 R C -0.029 176.185 176.300 -0.142 0.000 1.033 65 R CA -0.841 55.139 56.100 -0.200 0.000 0.887 65 R CB 0.509 30.667 30.300 -0.236 0.000 1.057 65 R HN 0.277 nan 8.270 nan 0.000 0.455 66 I N 4.398 124.926 120.570 -0.070 0.000 2.483 66 I HA 0.109 4.279 4.170 -0.001 0.000 0.291 66 I C 0.515 176.594 176.117 -0.063 0.000 1.112 66 I CA 0.241 61.496 61.300 -0.075 0.000 1.350 66 I CB 0.007 37.973 38.000 -0.056 0.000 1.419 66 I HN 0.587 nan 8.210 nan 0.000 0.523 67 A N 10.134 132.908 122.820 -0.078 0.000 2.337 67 A HA 0.870 5.190 4.320 -0.001 0.000 0.331 67 A C -2.481 175.062 177.584 -0.068 0.000 1.137 67 A CA -1.522 50.475 52.037 -0.066 0.000 0.807 67 A CB 1.277 20.234 19.000 -0.071 0.000 1.250 67 A HN 0.451 nan 8.150 nan 0.000 0.468 68 P HA 0.203 nan 4.420 nan 0.000 0.275 68 P C -0.832 176.430 177.300 -0.063 0.000 1.228 68 P CA -0.244 62.817 63.100 -0.065 0.000 0.786 68 P CB 0.566 32.230 31.700 -0.061 0.000 0.927 69 R N 1.283 121.745 120.500 -0.064 0.000 2.357 69 R HA 0.130 4.470 4.340 -0.001 0.000 0.296 69 R C 1.755 178.026 176.300 -0.048 0.000 1.052 69 R CA -0.042 56.024 56.100 -0.056 0.000 0.988 69 R CB 0.684 30.952 30.300 -0.053 0.000 1.025 69 R HN 0.607 nan 8.270 nan 0.000 0.469 70 S N 2.064 117.740 115.700 -0.041 0.000 2.382 70 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 70 S C 1.945 176.526 174.600 -0.031 0.000 1.027 70 S CA 1.289 59.468 58.200 -0.035 0.000 0.991 70 S CB -0.333 62.849 63.200 -0.029 0.000 0.823 70 S HN 0.763 nan 8.310 nan 0.000 0.469 71 G N 1.859 110.645 108.800 -0.022 0.000 2.440 71 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.218 71 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.218 71 G C 1.497 176.387 174.900 -0.017 0.000 1.154 71 G CA 1.020 46.113 45.100 -0.011 0.000 0.767 71 G HN 0.526 nan 8.290 nan 0.000 0.552 72 L N 0.622 121.826 121.223 -0.031 0.000 2.109 72 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 72 L C 3.186 179.988 176.870 -0.113 0.000 1.086 72 L CA 0.979 55.774 54.840 -0.075 0.000 0.760 72 L CB -0.315 41.692 42.059 -0.087 0.000 0.910 72 L HN 0.167 nan 8.230 nan 0.000 0.437 73 S N 0.240 115.890 115.700 -0.085 0.000 2.368 73 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 73 S C 1.945 176.505 174.600 -0.067 0.000 1.030 73 S CA 1.218 59.370 58.200 -0.080 0.000 0.999 73 S CB -0.297 62.866 63.200 -0.061 0.000 0.844 73 S HN 0.304 nan 8.310 nan 0.000 0.459 74 L N 0.699 121.893 121.223 -0.049 0.000 2.275 74 L HA -0.032 4.308 4.340 -0.001 0.000 0.215 74 L C 1.952 178.800 176.870 -0.036 0.000 1.119 74 L CA 1.047 55.866 54.840 -0.035 0.000 0.790 74 L CB -0.290 41.756 42.059 -0.022 0.000 0.919 74 L HN 0.208 nan 8.230 nan 0.000 0.443 75 K N -0.349 120.022 120.400 -0.049 0.000 2.444 75 K HA 0.154 4.473 4.320 -0.001 0.000 0.193 75 K C 1.139 177.687 176.600 -0.086 0.000 1.024 75 K CA 0.548 56.806 56.287 -0.048 0.000 1.077 75 K CB 0.434 32.916 32.500 -0.030 0.000 0.833 75 K HN 0.338 nan 8.250 nan 0.000 0.517 76 G N 1.260 109.999 108.800 -0.101 0.000 2.159 76 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.227 76 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.227 76 G C -0.080 174.720 174.900 -0.166 0.000 0.986 76 G CA -0.501 44.534 45.100 -0.108 0.000 0.651 76 G HN 0.108 nan 8.290 nan 0.000 0.523 77 I N 2.114 122.541 120.570 -0.238 0.000 2.312 77 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 77 I C -0.261 175.740 176.117 -0.194 0.000 1.031 77 I CA -0.775 60.338 61.300 -0.311 0.000 1.293 77 I CB 0.850 38.514 38.000 -0.561 0.000 1.403 77 I HN 0.004 nan 8.210 nan 0.000 0.484 78 D N 5.939 126.249 120.400 -0.151 0.000 2.414 78 D HA 0.517 5.157 4.640 -0.001 0.000 0.241 78 D C -0.135 176.110 176.300 -0.092 0.000 1.008 78 D CA -0.365 53.573 54.000 -0.103 0.000 1.001 78 D CB 2.695 43.448 40.800 -0.078 0.000 1.277 78 D HN 0.107 nan 8.370 nan 0.000 0.538 79 I N 0.952 121.480 120.570 -0.071 0.000 2.354 79 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 79 I C 0.888 176.976 176.117 -0.049 0.000 0.989 79 I CA -0.458 60.805 61.300 -0.061 0.000 1.188 79 I CB 0.909 38.876 38.000 -0.056 0.000 1.342 79 I HN 0.240 nan 8.210 nan 0.000 0.457 80 G N 2.956 111.727 108.800 -0.048 0.000 2.462 80 G HA2 0.557 4.517 3.960 -0.001 0.000 0.319 80 G HA3 0.557 4.517 3.960 -0.001 0.000 0.319 80 G C 0.546 175.422 174.900 -0.039 0.000 1.171 80 G CA 0.147 45.222 45.100 -0.041 0.000 0.920 80 G HN 0.951 nan 8.290 nan 0.000 0.499 81 G N 0.244 109.023 108.800 -0.036 0.000 2.660 81 G HA2 0.203 4.163 3.960 -0.001 0.000 0.321 81 G HA3 0.203 4.163 3.960 -0.001 0.000 0.321 81 G C 1.438 176.322 174.900 -0.027 0.000 1.246 81 G CA 2.016 47.092 45.100 -0.039 0.000 1.000 81 G HN 2.658 nan 8.290 nan 0.000 0.550 82 G N -3.182 105.598 108.800 -0.033 0.000 2.176 82 G HA2 0.089 4.048 3.960 -0.001 0.000 0.232 82 G HA3 0.089 4.048 3.960 -0.001 0.000 0.232 82 G C 0.302 175.228 174.900 0.045 0.000 0.986 82 G CA 0.754 45.848 45.100 -0.010 0.000 0.643 82 G HN 1.830 nan 8.290 nan 0.000 0.522 83 V N 3.188 123.116 119.914 0.024 0.000 2.353 83 V HA 0.392 4.511 4.120 -0.001 0.000 0.264 83 V C 0.457 176.566 176.094 0.025 0.000 1.049 83 V CA -0.644 61.702 62.300 0.076 0.000 0.896 83 V CB 1.030 32.798 31.823 -0.091 0.000 1.025 83 V HN 0.268 nan 8.190 nan 0.000 0.475 84 I N 4.380 125.022 120.570 0.119 0.000 2.282 84 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 84 I C 0.671 176.883 176.117 0.158 0.000 1.090 84 I CA -0.424 60.904 61.300 0.048 0.000 1.231 84 I CB 0.187 38.219 38.000 0.054 0.000 1.434 84 I HN 0.531 nan 8.210 nan 0.000 0.487 85 D N 5.068 125.528 120.400 0.100 0.000 2.419 85 D HA -0.072 4.568 4.640 -0.001 0.000 0.236 85 D C 1.161 177.573 176.300 0.188 0.000 1.165 85 D CA 0.096 54.179 54.000 0.138 0.000 0.882 85 D CB 1.703 42.547 40.800 0.073 0.000 1.201 85 D HN 0.541 nan 8.370 nan 0.000 0.443 86 E N 0.839 121.147 120.200 0.180 0.000 2.130 86 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 86 E C 0.907 177.573 176.600 0.111 0.000 0.998 86 E CA 1.443 57.933 56.400 0.150 0.000 0.806 86 E CB 0.183 29.965 29.700 0.137 0.000 0.738 86 E HN 0.462 nan 8.360 nan 0.000 0.459 87 D N -1.020 119.438 120.400 0.096 0.000 2.340 87 D HA -0.138 4.501 4.640 -0.001 0.000 0.220 87 D C -0.030 176.344 176.300 0.124 0.000 1.039 87 D CA -0.172 53.871 54.000 0.073 0.000 0.866 87 D CB -0.556 40.262 40.800 0.030 0.000 0.913 87 D HN 0.149 nan 8.370 nan 0.000 0.523 88 Y N 1.827 122.145 120.300 0.031 0.000 2.480 88 Y HA 0.272 4.822 4.550 -0.000 0.000 0.341 88 Y C 0.693 176.616 175.900 0.040 0.000 1.031 88 Y CA -0.479 57.641 58.100 0.033 0.000 1.295 88 Y CB 0.641 39.126 38.460 0.040 0.000 1.162 88 Y HN -0.224 nan 8.280 nan 0.000 0.523 89 R N 4.047 124.292 120.500 -0.424 0.000 2.543 89 R HA 0.264 4.604 4.340 -0.001 0.000 0.323 89 R C 0.546 176.536 176.300 -0.517 0.000 1.002 89 R CA 0.264 56.158 56.100 -0.344 0.000 1.106 89 R CB 0.437 30.640 30.300 -0.161 0.000 1.280 89 R HN 0.825 nan 8.270 nan 0.000 0.549 90 G N 0.575 108.673 108.800 -1.171 0.000 2.537 90 G HA2 0.018 3.977 3.960 -0.001 0.000 0.297 90 G HA3 0.018 3.977 3.960 -0.001 0.000 0.297 90 G C -0.172 174.513 174.900 -0.359 0.000 1.310 90 G CA -0.477 44.167 45.100 -0.760 0.000 1.027 90 G HN 0.054 nan 8.290 nan 0.000 0.505 91 N N -0.036 118.656 118.700 -0.013 0.000 2.434 91 N HA -0.031 4.709 4.740 -0.001 0.000 0.268 91 N C 0.273 175.964 175.510 0.301 0.000 1.256 91 N CA 0.053 53.188 53.050 0.141 0.000 0.914 91 N CB 0.044 38.620 38.487 0.147 0.000 1.088 91 N HN 0.251 nan 8.380 nan 0.000 0.478 92 I N 2.310 123.044 120.570 0.273 0.000 2.517 92 I HA 0.107 4.277 4.170 -0.001 0.000 0.285 92 I C 1.342 177.549 176.117 0.151 0.000 1.106 92 I CA -0.139 61.317 61.300 0.260 0.000 1.402 92 I CB 0.598 38.702 38.000 0.173 0.000 1.399 92 I HN 0.411 nan 8.210 nan 0.000 0.535 93 G N 5.617 114.476 108.800 0.100 0.000 2.388 93 G HA2 0.581 4.540 3.960 -0.001 0.000 0.330 93 G HA3 0.581 4.540 3.960 -0.001 0.000 0.330 93 G C -0.912 173.984 174.900 -0.006 0.000 1.142 93 G CA -0.372 44.757 45.100 0.048 0.000 0.908 93 G HN 0.346 nan 8.290 nan 0.000 0.473 94 V N 3.143 123.042 119.914 -0.026 0.000 2.370 94 V HA 0.295 4.415 4.120 -0.001 0.000 0.283 94 V C 0.091 176.140 176.094 -0.075 0.000 1.023 94 V CA -0.536 61.733 62.300 -0.051 0.000 0.857 94 V CB 1.376 33.169 31.823 -0.051 0.000 0.985 94 V HN 0.619 nan 8.190 nan 0.000 0.443 95 I N 6.406 126.936 120.570 -0.066 0.000 2.278 95 I HA 0.252 4.421 4.170 -0.001 0.000 0.296 95 I C -0.145 175.930 176.117 -0.070 0.000 1.121 95 I CA 0.055 61.314 61.300 -0.068 0.000 1.267 95 I CB 0.308 38.276 38.000 -0.053 0.000 1.447 95 I HN 0.358 nan 8.210 nan 0.000 0.509 96 L N 7.489 128.665 121.223 -0.078 0.000 2.290 96 L HA 0.449 4.788 4.340 -0.001 0.000 0.284 96 L C -0.134 176.695 176.870 -0.069 0.000 1.078 96 L CA -0.370 54.425 54.840 -0.076 0.000 0.815 96 L CB 0.877 42.905 42.059 -0.052 0.000 1.162 96 L HN 0.486 nan 8.230 nan 0.000 0.435 97 I N 3.283 123.802 120.570 -0.086 0.000 2.339 97 I HA 0.184 4.354 4.170 -0.001 0.000 0.290 97 I C 0.133 176.186 176.117 -0.107 0.000 0.994 97 I CA -0.439 60.818 61.300 -0.073 0.000 1.191 97 I CB 1.353 39.315 38.000 -0.062 0.000 1.343 97 I HN 0.484 nan 8.210 nan 0.000 0.458 98 N N 5.857 124.511 118.700 -0.076 0.000 2.555 98 N HA 0.125 4.865 4.740 -0.001 0.000 0.244 98 N C -0.023 175.449 175.510 -0.064 0.000 1.114 98 N CA 0.038 53.032 53.050 -0.093 0.000 0.963 98 N CB 0.172 38.655 38.487 -0.008 0.000 1.276 98 N HN 0.420 nan 8.380 nan 0.000 0.510 99 N N 1.292 119.941 118.700 -0.086 0.000 2.276 99 N HA 0.121 4.861 4.740 -0.001 0.000 0.212 99 N C 0.628 176.108 175.510 -0.050 0.000 1.127 99 N CA -0.095 52.921 53.050 -0.057 0.000 0.834 99 N CB 0.573 39.027 38.487 -0.056 0.000 1.014 99 N HN 0.517 nan 8.380 nan 0.000 0.491 100 G N 0.288 109.055 108.800 -0.056 0.000 2.588 100 G HA2 0.116 4.075 3.960 -0.001 0.000 0.278 100 G HA3 0.116 4.075 3.960 -0.001 0.000 0.278 100 G C 0.924 175.824 174.900 -0.000 0.000 1.307 100 G CA -0.220 44.864 45.100 -0.028 0.000 1.016 100 G HN -0.016 nan 8.290 nan 0.000 0.503 101 K N -1.118 119.290 120.400 0.013 0.000 2.352 101 K HA 0.104 4.424 4.320 -0.001 0.000 0.194 101 K C 0.883 177.503 176.600 0.032 0.000 1.038 101 K CA 0.165 56.463 56.287 0.019 0.000 1.023 101 K CB -0.155 32.354 32.500 0.015 0.000 0.840 101 K HN 0.567 nan 8.250 nan 0.000 0.519 102 C N 0.110 119.440 119.300 0.050 0.000 2.595 102 C HA 0.575 5.035 4.460 -0.001 0.000 0.338 102 C C 0.592 175.639 174.990 0.095 0.000 1.219 102 C CA -0.982 58.074 59.018 0.064 0.000 1.811 102 C CB 0.867 28.646 27.740 0.066 0.000 2.313 102 C HN 0.175 nan 8.230 nan 0.000 0.499 103 T N 2.219 116.825 114.554 0.087 0.000 2.908 103 T HA 0.211 4.561 4.350 -0.001 0.000 0.301 103 T C -0.735 174.064 174.700 0.164 0.000 1.019 103 T CA 0.803 62.966 62.100 0.105 0.000 1.152 103 T CB -0.242 68.664 68.868 0.064 0.000 0.966 103 T HN 0.592 nan 8.240 nan 0.000 0.540 104 F N 4.460 124.425 119.950 0.026 0.000 2.411 104 F HA 0.351 4.877 4.527 -0.000 0.000 0.352 104 F C 0.243 176.070 175.800 0.045 0.000 1.123 104 F CA -1.270 56.748 58.000 0.029 0.000 1.044 104 F CB 0.741 39.754 39.000 0.021 0.000 1.135 104 F HN 0.482 nan 8.300 nan 0.000 0.461 105 N N 5.505 123.844 118.700 -0.602 0.000 2.455 105 N HA 0.359 5.099 4.740 -0.001 0.000 0.280 105 N C -1.672 173.448 175.510 -0.649 0.000 1.055 105 N CA -0.165 52.617 53.050 -0.447 0.000 0.961 105 N CB 1.452 39.781 38.487 -0.264 0.000 1.121 105 N HN 0.429 nan 8.380 nan 0.000 0.476 106 V N 3.831 123.600 119.914 -0.241 0.000 2.384 106 V HA 0.319 4.439 4.120 -0.001 0.000 0.287 106 V C -0.132 175.978 176.094 0.026 0.000 1.020 106 V CA -1.011 61.249 62.300 -0.067 0.000 0.850 106 V CB 1.293 33.215 31.823 0.166 0.000 0.987 106 V HN 0.667 nan 8.190 nan 0.000 0.436 107 N N 2.002 120.708 118.700 0.009 0.000 2.443 107 N HA 0.339 5.079 4.740 -0.001 0.000 0.295 107 N C 0.060 175.608 175.510 0.063 0.000 1.076 107 N CA -0.382 52.682 53.050 0.024 0.000 0.919 107 N CB 1.699 40.183 38.487 -0.004 0.000 1.176 107 N HN 0.600 nan 8.380 nan 0.000 0.487 108 T N 0.858 115.439 114.554 0.044 0.000 2.849 108 T HA 0.212 4.562 4.350 -0.001 0.000 0.289 108 T C 1.344 176.056 174.700 0.021 0.000 1.010 108 T CA 1.369 63.483 62.100 0.023 0.000 1.161 108 T CB 0.033 68.879 68.868 -0.036 0.000 0.989 108 T HN 0.770 nan 8.240 nan 0.000 0.523 109 G N 3.335 112.161 108.800 0.042 0.000 2.213 109 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.236 109 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.236 109 G C -0.126 174.873 174.900 0.165 0.000 0.991 109 G CA -0.261 44.864 45.100 0.041 0.000 0.629 109 G HN 0.689 nan 8.290 nan 0.000 0.517 110 D N 1.487 121.986 120.400 0.164 0.000 2.424 110 D HA 0.359 4.998 4.640 -0.001 0.000 0.244 110 D C 1.327 177.765 176.300 0.229 0.000 1.134 110 D CA -0.083 54.023 54.000 0.177 0.000 0.881 110 D CB 0.435 41.302 40.800 0.113 0.000 1.191 110 D HN 0.703 nan 8.370 nan 0.000 0.445 111 R N 2.633 123.238 120.500 0.176 0.000 2.370 111 R HA 0.191 4.531 4.340 -0.001 0.000 0.309 111 R C 0.672 176.955 176.300 -0.029 0.000 1.059 111 R CA -0.014 56.050 56.100 -0.060 0.000 0.981 111 R CB 0.094 30.334 30.300 -0.100 0.000 0.972 111 R HN 0.595 nan 8.270 nan 0.000 0.437 112 I N -1.908 118.616 120.570 -0.077 0.000 4.456 112 I HA 0.496 4.665 4.170 -0.001 0.000 0.329 112 I C 0.292 176.375 176.117 -0.057 0.000 1.313 112 I CA -0.334 60.959 61.300 -0.012 0.000 1.205 112 I CB 0.727 38.742 38.000 0.025 0.000 1.179 112 I HN 0.683 nan 8.210 nan 0.000 0.419 113 A N 1.594 124.347 122.820 -0.112 0.000 2.438 113 A HA 0.668 4.988 4.320 -0.001 0.000 0.301 113 A C -1.802 175.698 177.584 -0.139 0.000 1.101 113 A CA -0.610 51.363 52.037 -0.107 0.000 0.621 113 A CB 0.833 19.781 19.000 -0.087 0.000 1.350 113 A HN 0.369 nan 8.150 nan 0.000 0.496 114 Q N -0.186 119.546 119.800 -0.114 0.000 2.359 114 Q HA 0.759 5.098 4.340 -0.001 0.000 0.274 114 Q C -1.689 174.248 176.000 -0.105 0.000 1.074 114 Q CA -0.805 54.933 55.803 -0.108 0.000 0.810 114 Q CB 2.131 30.812 28.738 -0.094 0.000 1.342 114 Q HN 0.848 nan 8.270 nan 0.000 0.427 115 L N 3.224 124.387 121.223 -0.100 0.000 2.264 115 L HA 0.531 4.871 4.340 -0.001 0.000 0.289 115 L C -1.402 175.345 176.870 -0.205 0.000 1.044 115 L CA -0.392 54.328 54.840 -0.201 0.000 0.807 115 L CB 1.001 42.883 42.059 -0.295 0.000 1.192 115 L HN 0.707 nan 8.230 nan 0.000 0.425 116 I N 5.475 125.887 120.570 -0.263 0.000 2.339 116 I HA 0.205 4.374 4.170 -0.001 0.000 0.290 116 I C -0.956 174.960 176.117 -0.334 0.000 0.994 116 I CA -0.651 60.533 61.300 -0.193 0.000 1.191 116 I CB 0.977 38.897 38.000 -0.133 0.000 1.343 116 I HN 0.473 nan 8.210 nan 0.000 0.458 117 Y N 5.490 125.749 120.300 -0.069 0.000 2.613 117 Y HA 0.180 4.730 4.550 -0.000 0.000 0.354 117 Y C 0.432 176.244 175.900 -0.146 0.000 1.063 117 Y CA -0.247 57.780 58.100 -0.121 0.000 1.384 117 Y CB -0.025 38.390 38.460 -0.075 0.000 1.199 117 Y HN 0.440 nan 8.280 nan 0.000 0.517 118 Q N 4.011 123.699 119.800 -0.187 0.000 2.296 118 Q HA 0.340 4.680 4.340 -0.001 0.000 0.257 118 Q C -0.164 175.791 176.000 -0.076 0.000 0.942 118 Q CA -0.675 55.008 55.803 -0.201 0.000 0.939 118 Q CB 1.493 29.958 28.738 -0.456 0.000 1.198 118 Q HN 0.591 nan 8.270 nan 0.000 0.429 119 R N 2.876 123.351 120.500 -0.042 0.000 2.389 119 R HA 0.379 4.718 4.340 -0.001 0.000 0.295 119 R C 0.250 176.500 176.300 -0.083 0.000 1.075 119 R CA 0.159 56.224 56.100 -0.057 0.000 1.005 119 R CB 0.264 30.505 30.300 -0.098 0.000 0.987 119 R HN 0.601 nan 8.270 nan 0.000 0.452 120 I N -1.392 119.106 120.570 -0.119 0.000 3.174 120 I HA 0.493 4.663 4.170 -0.001 0.000 0.313 120 I C -1.279 174.642 176.117 -0.327 0.000 1.155 120 I CA -1.326 59.882 61.300 -0.153 0.000 0.977 120 I CB 1.794 39.791 38.000 -0.004 0.000 1.248 120 I HN 0.281 nan 8.210 nan 0.000 0.453 121 Y N 1.463 121.677 120.300 -0.143 0.000 2.446 121 Y HA 0.547 5.097 4.550 -0.001 0.000 0.338 121 Y C -1.008 174.817 175.900 -0.125 0.000 1.055 121 Y CA -0.716 57.300 58.100 -0.139 0.000 1.101 121 Y CB 1.714 40.150 38.460 -0.039 0.000 1.221 121 Y HN 0.330 nan 8.280 nan 0.000 0.460 122 Y N 3.029 123.562 120.300 0.389 0.000 2.915 122 Y HA 0.377 4.927 4.550 -0.001 0.000 0.350 122 Y C -1.947 174.049 175.900 0.160 0.000 1.061 122 Y CA -3.119 55.123 58.100 0.237 0.000 1.179 122 Y CB -0.604 37.996 38.460 0.233 0.000 1.180 122 Y HN 0.386 nan 8.280 nan 0.000 0.605 123 P HA 0.228 nan 4.420 nan 0.000 0.276 123 P C -0.315 177.040 177.300 0.092 0.000 1.252 123 P CA -0.541 62.616 63.100 0.096 0.000 0.802 123 P CB 1.568 33.285 31.700 0.028 0.000 1.035 124 E N 0.109 120.340 120.200 0.052 0.000 2.366 124 E HA 0.274 4.623 4.350 -0.001 0.000 0.266 124 E C -0.396 176.220 176.600 0.026 0.000 1.051 124 E CA -0.394 56.029 56.400 0.039 0.000 0.884 124 E CB 0.517 30.232 29.700 0.025 0.000 1.006 124 E HN 0.335 nan 8.360 nan 0.000 0.417 125 L N 2.268 123.506 121.223 0.024 0.000 2.317 125 L HA 0.430 4.770 4.340 -0.001 0.000 0.281 125 L C -0.047 176.829 176.870 0.010 0.000 1.024 125 L CA -0.410 54.440 54.840 0.016 0.000 0.810 125 L CB 1.429 43.499 42.059 0.018 0.000 1.240 125 L HN 0.532 nan 8.230 nan 0.000 0.427 126 E N 2.865 123.068 120.200 0.006 0.000 2.260 126 E HA 0.173 4.523 4.350 -0.001 0.000 0.266 126 E C -1.204 175.397 176.600 0.003 0.000 0.887 126 E CA -0.562 55.840 56.400 0.004 0.000 0.777 126 E CB 1.909 31.610 29.700 0.001 0.000 1.205 126 E HN 0.577 nan 8.360 nan 0.000 0.414 127 E N 3.397 123.599 120.200 0.002 0.000 2.316 127 E HA 0.253 4.603 4.350 -0.001 0.000 0.275 127 E C -0.481 176.120 176.600 0.001 0.000 1.029 127 E CA -0.397 56.004 56.400 0.002 0.000 0.871 127 E CB 1.025 30.726 29.700 0.002 0.000 1.022 127 E HN 0.369 nan 8.360 nan 0.000 0.418 128 V N 1.240 121.155 119.914 0.000 0.000 3.141 128 V HA 0.277 4.397 4.120 -0.001 0.000 0.312 128 V C 0.718 176.812 176.094 -0.000 0.000 1.157 128 V CA -0.856 61.443 62.300 -0.000 0.000 1.041 128 V CB 1.863 33.685 31.823 -0.001 0.000 1.071 128 V HN 0.663 nan 8.190 nan 0.000 0.441 129 Q N 0.687 120.487 119.800 -0.000 0.000 2.137 129 Q HA 0.155 4.494 4.340 -0.001 0.000 0.198 129 Q C 0.904 176.904 176.000 -0.000 0.000 0.960 129 Q CA 1.526 57.328 55.803 -0.000 0.000 0.847 129 Q CB 0.598 29.335 28.738 -0.001 0.000 0.915 129 Q HN 0.896 nan 8.270 nan 0.000 0.448 130 S N -0.667 115.032 115.700 -0.001 0.000 2.546 130 S HA 0.492 4.961 4.470 -0.001 0.000 0.272 130 S C -0.549 174.051 174.600 -0.001 0.000 1.140 130 S CA -0.691 57.508 58.200 -0.001 0.000 0.920 130 S CB 0.749 63.948 63.200 -0.001 0.000 1.083 130 S HN 0.112 nan 8.310 nan 0.000 0.476 131 L N 0.000 121.223 121.223 -0.001 0.000 2.949 131 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 131 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 131 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502