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 2r2y_1_A DATA FIRST_RESID 22 DATA SEQUENCE YLVEFRAGKM SLKGTTVTPD KRKGLVYIQQ TDDSLIHFCW KDRTSGTVED DATA SEQUENCE DLIIFPDDCE FKRVPQCPSG RVYVLKFKAG SKRLFFWMQE PKTDQDEEHC DATA SEQUENCE RKVNECLNN 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.874 175.900 -0.043 0.000 1.272 22 Y CA 0.000 58.048 58.100 -0.087 0.000 1.940 22 Y CB 0.000 38.371 38.460 -0.149 0.000 1.050 23 L N 1.375 122.685 121.223 0.145 0.000 2.093 23 L HA 0.020 4.362 4.340 0.003 0.000 0.208 23 L C -0.009 176.906 176.870 0.074 0.000 1.085 23 L CA 0.943 55.831 54.840 0.080 0.000 0.755 23 L CB -0.053 42.039 42.059 0.055 0.000 0.904 23 L HN 0.329 nan 8.230 nan 0.000 0.435 24 V N -0.667 119.290 119.914 0.072 0.000 2.932 24 V HA 0.326 4.448 4.120 0.003 0.000 0.307 24 V C -1.071 175.038 176.094 0.024 0.000 1.147 24 V CA -0.822 61.520 62.300 0.070 0.000 0.951 24 V CB 2.244 34.107 31.823 0.065 0.000 1.031 24 V HN 0.313 nan 8.190 nan 0.000 0.426 25 E N 3.859 124.085 120.200 0.043 0.000 2.343 25 E HA 0.834 5.186 4.350 0.003 0.000 0.278 25 E C -1.613 174.933 176.600 -0.090 0.000 0.910 25 E CA -0.803 55.535 56.400 -0.104 0.000 0.757 25 E CB 2.855 32.558 29.700 0.005 0.000 1.218 25 E HN 0.632 nan 8.360 nan 0.000 0.435 26 F N -1.543 118.202 119.950 -0.342 0.000 2.693 26 F HA 0.562 5.090 4.527 0.003 0.000 0.309 26 F C -0.995 174.626 175.800 -0.299 0.000 1.129 26 F CA -1.443 56.284 58.000 -0.454 0.000 0.948 26 F CB 1.247 39.649 39.000 -0.998 0.000 1.315 26 F HN 0.283 nan 8.300 nan 0.000 0.447 27 R N 1.554 122.035 120.500 -0.032 0.000 2.316 27 R HA 0.733 5.075 4.340 0.003 0.000 0.314 27 R C -0.794 175.523 176.300 0.030 0.000 1.069 27 R CA -0.099 55.965 56.100 -0.060 0.000 0.959 27 R CB 0.800 31.091 30.300 -0.015 0.000 0.987 27 R HN 0.934 nan 8.270 nan 0.000 0.446 28 A N 1.858 124.644 122.820 -0.058 0.000 2.577 28 A HA 0.594 4.916 4.320 0.003 0.000 0.297 28 A C -0.533 177.065 177.584 0.024 0.000 1.060 28 A CA -0.615 51.432 52.037 0.017 0.000 0.697 28 A CB 1.626 20.776 19.000 0.250 0.000 1.281 28 A HN 0.729 nan 8.150 nan 0.000 0.402 29 G N 0.469 108.955 108.800 -0.523 0.000 2.477 29 G HA2 0.582 4.544 3.960 0.003 0.000 0.304 29 G HA3 0.582 4.544 3.960 0.003 0.000 0.304 29 G C -0.084 174.760 174.900 -0.094 0.000 1.175 29 G CA -0.262 44.533 45.100 -0.509 0.000 0.907 29 G HN 1.048 nan 8.290 nan 0.000 0.509 30 K N -1.279 119.020 120.400 -0.169 0.000 2.288 30 K HA 0.799 5.121 4.320 0.003 0.000 0.234 30 K C -0.384 176.166 176.600 -0.084 0.000 1.037 30 K CA -0.913 55.139 56.287 -0.392 0.000 0.914 30 K CB 1.626 33.473 32.500 -1.087 0.000 1.197 30 K HN 0.403 nan 8.250 nan 0.000 0.471 31 M N 0.739 120.210 119.600 -0.214 0.000 2.631 31 M HA 0.329 4.811 4.480 0.003 0.000 0.288 31 M C -1.091 175.140 176.300 -0.116 0.000 1.260 31 M CA -0.949 54.308 55.300 -0.073 0.000 0.842 31 M CB 2.419 35.028 32.600 0.014 0.000 1.743 31 M HN 0.972 nan 8.290 nan 0.000 0.461 32 S N 0.711 116.371 115.700 -0.066 0.000 2.595 32 S HA 0.728 5.200 4.470 0.003 0.000 0.281 32 S C -1.095 173.489 174.600 -0.027 0.000 1.117 32 S CA -0.991 57.177 58.200 -0.052 0.000 0.873 32 S CB 1.599 64.763 63.200 -0.059 0.000 1.108 32 S HN 0.722 nan 8.310 nan 0.000 0.477 33 L N 1.900 123.115 121.223 -0.013 0.000 2.315 33 L HA 0.410 4.752 4.340 0.003 0.000 0.283 33 L C 0.379 177.238 176.870 -0.018 0.000 1.089 33 L CA -0.131 54.703 54.840 -0.010 0.000 0.833 33 L CB 0.773 42.834 42.059 0.003 0.000 1.170 33 L HN 0.748 nan 8.230 nan 0.000 0.442 34 K N 4.160 124.546 120.400 -0.023 0.000 2.357 34 K HA 0.412 4.734 4.320 0.003 0.000 0.251 34 K C 0.714 177.302 176.600 -0.020 0.000 1.069 34 K CA 0.434 56.708 56.287 -0.021 0.000 0.994 34 K CB 0.463 32.947 32.500 -0.026 0.000 1.411 34 K HN 0.775 nan 8.250 nan 0.000 0.450 35 G N 1.840 110.631 108.800 -0.015 0.000 2.687 35 G HA2 -0.398 3.564 3.960 0.003 0.000 0.303 35 G HA3 -0.398 3.564 3.960 0.003 0.000 0.303 35 G C 0.784 175.676 174.900 -0.014 0.000 1.209 35 G CA 0.622 45.714 45.100 -0.014 0.000 0.968 35 G HN 0.504 nan 8.290 nan 0.000 0.549 36 T N 1.128 115.672 114.554 -0.017 0.000 3.086 36 T HA 0.436 4.787 4.350 0.003 0.000 0.250 36 T C 0.654 175.339 174.700 -0.024 0.000 1.074 36 T CA 1.777 63.867 62.100 -0.017 0.000 0.988 36 T CB -0.254 68.604 68.868 -0.017 0.000 0.988 36 T HN 0.645 nan 8.240 nan 0.000 0.530 37 T N 2.191 116.726 114.554 -0.031 0.000 2.770 37 T HA 0.487 4.838 4.350 0.003 0.000 0.283 37 T C -0.362 174.303 174.700 -0.058 0.000 0.988 37 T CA -0.471 61.600 62.100 -0.049 0.000 0.957 37 T CB 1.637 70.475 68.868 -0.050 0.000 0.930 37 T HN -0.059 nan 8.240 nan 0.000 0.443 38 V N 4.845 124.708 119.914 -0.086 0.000 2.446 38 V HA 0.241 4.363 4.120 0.003 0.000 0.276 38 V C 0.564 176.580 176.094 -0.129 0.000 1.030 38 V CA 0.098 62.330 62.300 -0.113 0.000 1.033 38 V CB 0.228 31.912 31.823 -0.232 0.000 0.993 38 V HN 0.964 nan 8.190 nan 0.000 0.477 39 T N 7.867 122.365 114.554 -0.094 0.000 2.847 39 T HA 0.386 4.737 4.350 0.003 0.000 0.291 39 T C -2.664 171.989 174.700 -0.078 0.000 0.998 39 T CA -1.231 60.815 62.100 -0.090 0.000 0.967 39 T CB 1.831 70.662 68.868 -0.061 0.000 0.954 39 T HN 0.366 nan 8.240 nan 0.000 0.441 40 P HA 0.120 nan 4.420 nan 0.000 0.268 40 P C -0.404 176.909 177.300 0.022 0.000 1.204 40 P CA -0.290 62.759 63.100 -0.084 0.000 0.768 40 P CB 0.498 31.994 31.700 -0.340 0.000 0.842 41 D N 2.488 122.988 120.400 0.166 0.000 2.264 41 D HA 0.052 4.694 4.640 0.003 0.000 0.250 41 D C 0.639 177.180 176.300 0.401 0.000 1.113 41 D CA -0.198 53.911 54.000 0.182 0.000 0.871 41 D CB 0.932 41.763 40.800 0.051 0.000 1.167 41 D HN 0.195 nan 8.370 nan 0.000 0.447 42 K N 2.206 122.786 120.400 0.299 0.000 2.432 42 K HA 0.044 4.366 4.320 0.003 0.000 0.196 42 K C 0.712 177.570 176.600 0.429 0.000 1.038 42 K CA 0.178 56.696 56.287 0.385 0.000 0.986 42 K CB 0.381 33.002 32.500 0.201 0.000 0.782 42 K HN 0.205 nan 8.250 nan 0.000 0.485 43 R N 1.783 122.495 120.500 0.353 0.000 2.643 43 R HA 0.079 4.421 4.340 0.003 0.000 0.270 43 R C -0.256 176.201 176.300 0.263 0.000 1.061 43 R CA 0.074 56.354 56.100 0.299 0.000 1.107 43 R CB 0.436 30.945 30.300 0.348 0.000 0.999 43 R HN -0.029 nan 8.270 nan 0.000 0.460 44 K N 1.134 121.623 120.400 0.150 0.000 2.379 44 K HA 0.163 4.484 4.320 0.003 0.000 0.284 44 K C 0.260 176.856 176.600 -0.007 0.000 1.044 44 K CA -0.033 56.277 56.287 0.039 0.000 0.974 44 K CB 1.078 33.585 32.500 0.011 0.000 0.962 44 K HN 0.705 nan 8.250 nan 0.000 0.474 45 G N 1.869 110.634 108.800 -0.058 0.000 2.730 45 G HA2 0.642 4.604 3.960 0.003 0.000 0.289 45 G HA3 0.642 4.604 3.960 0.003 0.000 0.289 45 G C -1.887 172.750 174.900 -0.439 0.000 1.341 45 G CA -0.663 44.219 45.100 -0.364 0.000 0.932 45 G HN 0.389 nan 8.290 nan 0.000 0.481 46 L N 0.730 121.501 121.223 -0.755 0.000 2.406 46 L HA 0.623 4.965 4.340 0.003 0.000 0.272 46 L C -0.590 175.858 176.870 -0.702 0.000 0.980 46 L CA -0.598 53.903 54.840 -0.564 0.000 0.831 46 L CB 2.074 43.901 42.059 -0.387 0.000 1.253 46 L HN 0.320 nan 8.230 nan 0.000 0.406 47 V N 5.917 125.339 119.914 -0.820 0.000 2.498 47 V HA 0.455 4.577 4.120 0.003 0.000 0.279 47 V C -0.623 174.849 176.094 -1.038 0.000 1.048 47 V CA -0.179 61.462 62.300 -1.100 0.000 0.967 47 V CB 0.907 31.796 31.823 -1.556 0.000 0.988 47 V HN 0.748 nan 8.190 nan 0.000 0.473 48 Y N 3.200 122.879 120.300 -1.036 0.000 2.597 48 Y HA 0.832 5.383 4.550 0.003 0.000 0.340 48 Y C -1.092 174.347 175.900 -0.768 0.000 1.097 48 Y CA -1.671 55.896 58.100 -0.889 0.000 1.037 48 Y CB 1.533 39.317 38.460 -1.127 0.000 1.305 48 Y HN 0.398 nan 8.280 nan 0.000 0.463 49 I N 2.725 123.105 120.570 -0.317 0.000 2.465 49 I HA 0.411 4.583 4.170 0.003 0.000 0.291 49 I C -0.911 175.213 176.117 0.012 0.000 1.014 49 I CA -0.757 60.426 61.300 -0.195 0.000 1.093 49 I CB 2.093 40.025 38.000 -0.114 0.000 1.267 49 I HN 0.719 nan 8.210 nan 0.000 0.431 50 Q N 5.913 125.751 119.800 0.063 0.000 2.347 50 Q HA 0.380 4.722 4.340 0.003 0.000 0.271 50 Q C -1.426 174.649 176.000 0.124 0.000 1.064 50 Q CA -0.740 55.147 55.803 0.141 0.000 0.800 50 Q CB 2.712 31.565 28.738 0.192 0.000 1.304 50 Q HN 0.625 nan 8.270 nan 0.000 0.438 51 Q N 2.166 122.028 119.800 0.102 0.000 2.290 51 Q HA 0.358 4.700 4.340 0.003 0.000 0.259 51 Q C -0.788 175.261 176.000 0.081 0.000 0.941 51 Q CA -0.336 55.527 55.803 0.101 0.000 0.912 51 Q CB 1.288 30.065 28.738 0.065 0.000 1.244 51 Q HN 0.786 nan 8.270 nan 0.000 0.441 52 T N -0.159 114.460 114.554 0.109 0.000 2.862 52 T HA 0.148 4.500 4.350 0.003 0.000 0.276 52 T C 0.598 175.333 174.700 0.059 0.000 0.974 52 T CA -0.321 61.813 62.100 0.057 0.000 0.966 52 T CB 0.649 69.550 68.868 0.056 0.000 1.072 52 T HN 0.699 nan 8.240 nan 0.000 0.538 53 D N -0.705 119.719 120.400 0.040 0.000 2.363 53 D HA -0.063 4.579 4.640 0.003 0.000 0.220 53 D C 0.951 177.278 176.300 0.045 0.000 0.994 53 D CA 0.235 54.256 54.000 0.035 0.000 0.890 53 D CB -0.433 40.379 40.800 0.020 0.000 0.906 53 D HN 0.687 nan 8.370 nan 0.000 0.530 54 D N -0.617 119.821 120.400 0.063 0.000 2.336 54 D HA 0.017 4.659 4.640 0.003 0.000 0.229 54 D C 0.321 176.664 176.300 0.071 0.000 1.061 54 D CA 0.041 54.082 54.000 0.068 0.000 0.875 54 D CB -0.016 40.833 40.800 0.081 0.000 0.904 54 D HN 0.020 nan 8.370 nan 0.000 0.525 55 S N -1.671 114.069 115.700 0.066 0.000 2.929 55 S HA -0.188 4.284 4.470 0.003 0.000 0.271 55 S C 0.452 175.083 174.600 0.052 0.000 1.295 55 S CA 0.393 58.629 58.200 0.060 0.000 1.277 55 S CB -1.882 61.352 63.200 0.058 0.000 1.557 55 S HN 0.466 nan 8.310 nan 0.000 0.666 56 L N 1.923 123.179 121.223 0.055 0.000 2.436 56 L HA 0.390 4.732 4.340 0.003 0.000 0.265 56 L C 0.514 177.368 176.870 -0.027 0.000 1.168 56 L CA -0.337 54.474 54.840 -0.048 0.000 0.815 56 L CB 0.225 42.215 42.059 -0.115 0.000 1.109 56 L HN 0.172 nan 8.230 nan 0.000 0.462 57 I N 1.238 121.692 120.570 -0.192 0.000 2.339 57 I HA 0.261 4.433 4.170 0.003 0.000 0.290 57 I C -0.441 175.566 176.117 -0.183 0.000 0.994 57 I CA -0.478 60.767 61.300 -0.092 0.000 1.191 57 I CB 1.010 38.944 38.000 -0.109 0.000 1.343 57 I HN 0.485 nan 8.210 nan 0.000 0.458 58 H N 5.752 124.775 119.070 -0.078 0.000 2.476 58 H HA 0.335 4.892 4.556 0.003 0.000 0.328 58 H C -0.739 174.529 175.328 -0.100 0.000 1.073 58 H CA -0.408 55.596 56.048 -0.073 0.000 1.229 58 H CB 1.475 31.195 29.762 -0.071 0.000 1.432 58 H HN 0.408 nan 8.280 nan 0.000 0.477 59 F N 3.696 123.567 119.950 -0.131 0.000 2.405 59 F HA 0.452 4.981 4.527 0.003 0.000 0.355 59 F C -0.672 174.956 175.800 -0.287 0.000 1.121 59 F CA -0.491 57.365 58.000 -0.239 0.000 1.112 59 F CB 0.255 39.139 39.000 -0.193 0.000 1.126 59 F HN 0.490 nan 8.300 nan 0.000 0.481 60 C N 5.050 123.786 119.300 -0.939 0.000 2.707 60 C HA 0.466 4.928 4.460 0.003 0.000 0.313 60 C C -1.325 173.158 174.990 -0.844 0.000 1.209 60 C CA -1.051 57.458 59.018 -0.849 0.000 1.635 60 C CB 1.037 27.936 27.740 -1.402 0.000 2.206 60 C HN 0.984 nan 8.230 nan 0.000 0.485 61 W N 2.560 123.558 121.300 -0.503 0.000 2.683 61 W HA 0.598 5.260 4.660 0.002 0.000 0.329 61 W C -0.652 175.772 176.519 -0.158 0.000 1.037 61 W CA -0.323 56.835 57.345 -0.312 0.000 1.232 61 W CB 0.812 30.276 29.460 0.008 0.000 1.390 61 W HN 0.641 nan 8.180 nan 0.000 0.465 62 K N 4.439 124.320 120.400 -0.865 0.000 2.270 62 K HA 0.191 4.513 4.320 0.003 0.000 0.255 62 K C -0.973 174.865 176.600 -1.270 0.000 0.936 62 K CA -0.659 55.221 56.287 -0.677 0.000 0.809 62 K CB 1.370 33.706 32.500 -0.273 0.000 1.131 62 K HN 0.406 nan 8.250 nan 0.000 0.427 63 D N 3.236 123.167 120.400 -0.782 0.000 2.339 63 D HA 0.086 4.728 4.640 0.003 0.000 0.256 63 D C 0.757 176.873 176.300 -0.307 0.000 1.214 63 D CA 0.210 53.905 54.000 -0.509 0.000 0.877 63 D CB 0.872 41.641 40.800 -0.051 0.000 1.111 63 D HN 0.529 nan 8.370 nan 0.000 0.478 64 R N 1.787 122.120 120.500 -0.278 0.000 2.115 64 R HA -0.067 4.275 4.340 0.003 0.000 0.230 64 R C 1.704 177.948 176.300 -0.094 0.000 1.111 64 R CA 1.260 57.254 56.100 -0.177 0.000 0.976 64 R CB 0.067 30.276 30.300 -0.152 0.000 0.870 64 R HN 0.450 nan 8.270 nan 0.000 0.445 65 T N 0.006 114.528 114.554 -0.054 0.000 2.770 65 T HA -0.107 4.244 4.350 0.003 0.000 0.263 65 T C 1.968 176.658 174.700 -0.017 0.000 1.039 65 T CA 1.697 63.787 62.100 -0.017 0.000 1.142 65 T CB -0.077 68.801 68.868 0.017 0.000 0.868 65 T HN 0.372 nan 8.240 nan 0.000 0.435 66 S N 0.104 115.796 115.700 -0.014 0.000 2.486 66 S HA 0.352 4.823 4.470 0.003 0.000 0.220 66 S C 2.012 176.597 174.600 -0.024 0.000 1.011 66 S CA 0.774 58.970 58.200 -0.006 0.000 0.921 66 S CB -0.157 63.055 63.200 0.019 0.000 0.785 66 S HN 0.712 nan 8.310 nan 0.000 0.517 67 G N 0.795 109.562 108.800 -0.054 0.000 2.179 67 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 67 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 67 G C 0.204 175.072 174.900 -0.053 0.000 0.977 67 G CA 0.453 45.513 45.100 -0.066 0.000 0.641 67 G HN 0.646 nan 8.290 nan 0.000 0.533 68 T N 1.159 115.695 114.554 -0.031 0.000 2.851 68 T HA 0.442 4.793 4.350 0.003 0.000 0.298 68 T C 0.639 175.343 174.700 0.006 0.000 0.977 68 T CA -0.071 62.032 62.100 0.006 0.000 1.126 68 T CB 2.084 70.977 68.868 0.042 0.000 0.916 68 T HN 0.417 nan 8.240 nan 0.000 0.529 69 V N 4.919 124.852 119.914 0.032 0.000 2.372 69 V HA 0.118 4.240 4.120 0.003 0.000 0.261 69 V C 1.237 177.398 176.094 0.111 0.000 1.055 69 V CA 0.068 62.400 62.300 0.053 0.000 0.930 69 V CB 0.444 32.305 31.823 0.063 0.000 1.031 69 V HN 0.935 nan 8.190 nan 0.000 0.479 70 E N 2.091 122.421 120.200 0.218 0.000 2.276 70 E HA 0.070 4.421 4.350 0.003 0.000 0.193 70 E C -0.209 176.514 176.600 0.205 0.000 0.983 70 E CA 0.391 56.939 56.400 0.246 0.000 0.861 70 E CB 0.504 30.424 29.700 0.367 0.000 0.817 70 E HN 0.694 nan 8.360 nan 0.000 0.485 71 D N 0.905 121.447 120.400 0.236 0.000 2.649 71 D HA 0.235 4.877 4.640 0.003 0.000 0.249 71 D C -1.156 175.213 176.300 0.114 0.000 1.112 71 D CA -0.302 53.813 54.000 0.193 0.000 0.850 71 D CB 2.047 43.018 40.800 0.284 0.000 1.399 71 D HN -0.124 nan 8.370 nan 0.000 0.503 72 D N 2.642 123.110 120.400 0.113 0.000 2.365 72 D HA 0.248 4.889 4.640 0.003 0.000 0.235 72 D C -1.348 175.033 176.300 0.135 0.000 1.368 72 D CA -0.322 53.737 54.000 0.098 0.000 1.001 72 D CB 0.591 41.449 40.800 0.097 0.000 1.364 72 D HN 0.223 nan 8.370 nan 0.000 0.577 73 L N 4.151 125.463 121.223 0.148 0.000 2.325 73 L HA 0.538 4.880 4.340 0.003 0.000 0.281 73 L C 0.324 177.189 176.870 -0.009 0.000 1.004 73 L CA -1.016 53.892 54.840 0.113 0.000 0.823 73 L CB 1.986 44.172 42.059 0.211 0.000 1.236 73 L HN 0.327 nan 8.230 nan 0.000 0.415 74 I N 4.654 125.138 120.570 -0.142 0.000 2.416 74 I HA 0.201 4.373 4.170 0.003 0.000 0.288 74 I C -0.213 175.729 176.117 -0.293 0.000 1.051 74 I CA -0.041 61.031 61.300 -0.381 0.000 1.375 74 I CB 0.783 38.500 38.000 -0.471 0.000 1.407 74 I HN 0.330 nan 8.210 nan 0.000 0.516 75 I N 7.112 127.452 120.570 -0.384 0.000 2.465 75 I HA 0.385 4.557 4.170 0.003 0.000 0.291 75 I C -0.309 175.550 176.117 -0.430 0.000 1.014 75 I CA -0.474 60.675 61.300 -0.251 0.000 1.093 75 I CB 1.369 39.279 38.000 -0.149 0.000 1.267 75 I HN 0.294 nan 8.210 nan 0.000 0.431 76 F N 5.633 125.578 119.950 -0.007 0.000 2.440 76 F HA 0.528 5.057 4.527 0.003 0.000 0.328 76 F C -1.905 173.884 175.800 -0.018 0.000 1.070 76 F CA -2.333 55.662 58.000 -0.008 0.000 1.011 76 F CB 0.511 39.513 39.000 0.003 0.000 1.226 76 F HN 0.215 nan 8.300 nan 0.000 0.491 77 P HA 0.074 nan 4.420 nan 0.000 0.265 77 P C -0.417 176.929 177.300 0.078 0.000 1.193 77 P CA 0.708 63.862 63.100 0.090 0.000 0.765 77 P CB 0.370 32.119 31.700 0.082 0.000 0.823 78 D N 0.583 121.004 120.400 0.035 0.000 2.911 78 D HA -0.155 4.487 4.640 0.003 0.000 0.199 78 D C 0.701 177.012 176.300 0.017 0.000 1.041 78 D CA 1.150 55.163 54.000 0.021 0.000 1.013 78 D CB -1.502 39.315 40.800 0.028 0.000 1.093 78 D HN 0.413 nan 8.370 nan 0.000 0.431 79 D N -0.607 119.808 120.400 0.025 0.000 2.144 79 D HA -0.001 4.641 4.640 0.003 0.000 0.200 79 D C 0.786 177.008 176.300 -0.131 0.000 0.978 79 D CA 1.069 55.083 54.000 0.023 0.000 0.833 79 D CB 0.182 41.031 40.800 0.082 0.000 0.961 79 D HN 0.360 nan 8.370 nan 0.000 0.470 80 C N -0.224 118.938 119.300 -0.230 0.000 2.889 80 C HA 0.603 5.065 4.460 0.003 0.000 0.307 80 C C -0.278 174.601 174.990 -0.186 0.000 1.251 80 C CA -1.093 57.695 59.018 -0.384 0.000 1.593 80 C CB 2.454 29.809 27.740 -0.643 0.000 2.104 80 C HN 0.152 nan 8.230 nan 0.000 0.476 81 E N 0.589 120.703 120.200 -0.143 0.000 2.272 81 E HA 0.582 4.933 4.350 0.003 0.000 0.269 81 E C -1.934 174.698 176.600 0.054 0.000 0.877 81 E CA -0.391 55.993 56.400 -0.027 0.000 0.755 81 E CB 1.317 31.011 29.700 -0.011 0.000 1.192 81 E HN 0.506 nan 8.360 nan 0.000 0.422 82 F N 3.969 123.890 119.950 -0.049 0.000 2.420 82 F HA 0.522 5.051 4.527 0.003 0.000 0.342 82 F C -0.579 175.293 175.800 0.119 0.000 1.113 82 F CA -0.301 57.719 58.000 0.034 0.000 1.059 82 F CB 0.996 40.033 39.000 0.062 0.000 1.128 82 F HN 0.391 nan 8.300 nan 0.000 0.475 83 K N 5.054 125.342 120.400 -0.186 0.000 2.527 83 K HA 0.378 4.700 4.320 0.003 0.000 0.260 83 K C -1.030 175.405 176.600 -0.276 0.000 0.937 83 K CA -0.985 55.238 56.287 -0.106 0.000 0.826 83 K CB 1.863 34.325 32.500 -0.064 0.000 1.359 83 K HN 0.757 nan 8.250 nan 0.000 0.434 84 R N 2.011 122.270 120.500 -0.401 0.000 2.590 84 R HA 0.154 4.496 4.340 0.003 0.000 0.274 84 R C -0.806 175.250 176.300 -0.406 0.000 1.061 84 R CA -0.257 55.315 56.100 -0.880 0.000 1.081 84 R CB 0.656 30.506 30.300 -0.751 0.000 0.984 84 R HN 0.313 nan 8.270 nan 0.000 0.448 85 V N 8.244 127.953 119.914 -0.342 0.000 2.372 85 V HA 0.124 4.246 4.120 0.003 0.000 0.261 85 V C -1.334 174.684 176.094 -0.127 0.000 1.055 85 V CA -1.246 60.977 62.300 -0.129 0.000 0.930 85 V CB 1.108 32.927 31.823 -0.006 0.000 1.031 85 V HN 0.876 nan 8.190 nan 0.000 0.479 86 P HA -0.123 nan 4.420 nan 0.000 0.217 86 P C 1.075 178.339 177.300 -0.059 0.000 1.150 86 P CA 0.961 64.013 63.100 -0.080 0.000 0.832 86 P CB 0.317 31.983 31.700 -0.057 0.000 0.787 87 Q N -1.109 118.660 119.800 -0.051 0.000 2.444 87 Q HA 0.042 4.384 4.340 0.003 0.000 0.206 87 Q C 0.329 176.300 176.000 -0.048 0.000 0.948 87 Q CA 0.128 55.905 55.803 -0.044 0.000 0.946 87 Q CB -1.010 27.705 28.738 -0.039 0.000 1.027 87 Q HN 0.254 nan 8.270 nan 0.000 0.513 88 C N 2.613 121.881 119.300 -0.054 0.000 2.464 88 C HA 0.161 4.623 4.460 0.003 0.000 0.370 88 C C -0.786 174.184 174.990 -0.034 0.000 1.267 88 C CA -1.192 57.795 59.018 -0.051 0.000 1.781 88 C CB 0.352 28.063 27.740 -0.048 0.000 2.431 88 C HN 0.299 nan 8.230 nan 0.000 0.556 89 P HA -0.135 nan 4.420 nan 0.000 0.219 89 P C 1.674 178.973 177.300 -0.001 0.000 1.146 89 P CA 1.495 64.584 63.100 -0.018 0.000 0.808 89 P CB 0.028 31.715 31.700 -0.022 0.000 0.779 90 S N -1.219 114.484 115.700 0.005 0.000 2.423 90 S HA 0.027 4.499 4.470 0.003 0.000 0.231 90 S C 1.911 176.547 174.600 0.061 0.000 1.014 90 S CA 1.023 59.246 58.200 0.038 0.000 0.965 90 S CB -1.627 61.605 63.200 0.052 0.000 0.785 90 S HN 0.295 nan 8.310 nan 0.000 0.495 91 G N 1.451 110.274 108.800 0.039 0.000 2.175 91 G HA2 -0.274 3.688 3.960 0.003 0.000 0.265 91 G HA3 -0.274 3.688 3.960 0.003 0.000 0.265 91 G C 0.890 175.849 174.900 0.100 0.000 0.979 91 G CA 0.484 45.605 45.100 0.035 0.000 0.663 91 G HN 0.494 nan 8.290 nan 0.000 0.533 92 R N -0.603 119.999 120.500 0.170 0.000 2.334 92 R HA 0.296 4.638 4.340 0.003 0.000 0.212 92 R C 0.921 177.487 176.300 0.443 0.000 0.897 92 R CA 0.213 56.516 56.100 0.337 0.000 1.056 92 R CB 0.067 30.584 30.300 0.362 0.000 1.046 92 R HN 0.397 nan 8.270 nan 0.000 0.513 93 V N 1.914 121.969 119.914 0.235 0.000 2.465 93 V HA 0.258 4.379 4.120 0.003 0.000 0.279 93 V C -0.454 175.679 176.094 0.064 0.000 1.045 93 V CA -0.407 62.057 62.300 0.273 0.000 0.938 93 V CB 0.747 32.658 31.823 0.146 0.000 0.986 93 V HN 0.053 nan 8.190 nan 0.000 0.467 94 Y N 2.522 122.937 120.300 0.191 0.000 2.536 94 Y HA 0.693 5.244 4.550 0.003 0.000 0.347 94 Y C -0.076 175.840 175.900 0.026 0.000 1.000 94 Y CA -0.835 57.221 58.100 -0.074 0.000 1.051 94 Y CB 2.304 40.513 38.460 -0.419 0.000 1.259 94 Y HN 0.420 nan 8.280 nan 0.000 0.468 95 V N 4.301 124.170 119.914 -0.074 0.000 2.604 95 V HA 0.533 4.655 4.120 0.003 0.000 0.305 95 V C -1.567 174.506 176.094 -0.035 0.000 1.043 95 V CA -0.899 61.334 62.300 -0.111 0.000 0.888 95 V CB 1.749 33.407 31.823 -0.275 0.000 0.995 95 V HN 0.628 nan 8.190 nan 0.000 0.429 96 L N 6.825 128.133 121.223 0.143 0.000 2.259 96 L HA 0.540 4.882 4.340 0.003 0.000 0.288 96 L C -0.146 176.677 176.870 -0.079 0.000 1.051 96 L CA 0.323 55.232 54.840 0.116 0.000 0.824 96 L CB 0.698 42.773 42.059 0.026 0.000 1.206 96 L HN 0.732 nan 8.230 nan 0.000 0.429 97 K N 4.949 125.275 120.400 -0.123 0.000 2.235 97 K HA 0.394 4.716 4.320 0.003 0.000 0.266 97 K C -1.274 175.248 176.600 -0.129 0.000 0.980 97 K CA -0.534 55.713 56.287 -0.066 0.000 0.849 97 K CB 0.746 33.216 32.500 -0.050 0.000 1.098 97 K HN 0.411 nan 8.250 nan 0.000 0.445 98 F N 3.723 123.640 119.950 -0.055 0.000 2.410 98 F HA 0.229 4.757 4.527 0.003 0.000 0.348 98 F C 1.365 177.154 175.800 -0.018 0.000 1.106 98 F CA -0.231 57.749 58.000 -0.033 0.000 1.163 98 F CB 1.415 40.395 39.000 -0.034 0.000 1.129 98 F HN 0.542 nan 8.300 nan 0.000 0.516 99 K N 2.329 122.793 120.400 0.106 0.000 2.288 99 K HA 0.109 4.431 4.320 0.003 0.000 0.201 99 K C 0.424 177.073 176.600 0.082 0.000 1.048 99 K CA 0.658 56.985 56.287 0.066 0.000 0.956 99 K CB 0.126 32.645 32.500 0.032 0.000 0.746 99 K HN 0.537 nan 8.250 nan 0.000 0.461 100 A N 0.481 123.373 122.820 0.119 0.000 2.293 100 A HA 0.558 4.880 4.320 0.003 0.000 0.312 100 A C 0.603 178.233 177.584 0.076 0.000 1.309 100 A CA 0.042 52.130 52.037 0.084 0.000 0.839 100 A CB 0.670 19.715 19.000 0.074 0.000 1.155 100 A HN 0.317 nan 8.150 nan 0.000 0.501 101 G N 0.968 109.797 108.800 0.047 0.000 2.201 101 G HA2 -0.104 3.858 3.960 0.003 0.000 0.212 101 G HA3 -0.104 3.858 3.960 0.003 0.000 0.212 101 G C 0.645 175.560 174.900 0.024 0.000 0.994 101 G CA 0.154 45.266 45.100 0.020 0.000 0.644 101 G HN 1.889 nan 8.290 nan 0.000 0.508 102 S N -0.603 115.131 115.700 0.056 0.000 3.473 102 S HA -0.257 4.215 4.470 0.003 0.000 0.339 102 S C 0.721 175.349 174.600 0.048 0.000 1.148 102 S CA 2.054 60.290 58.200 0.059 0.000 0.969 102 S CB -0.963 62.261 63.200 0.040 0.000 0.936 102 S HN 1.261 nan 8.310 nan 0.000 0.530 103 K N 1.432 121.851 120.400 0.032 0.000 2.489 103 K HA 0.183 4.504 4.320 0.003 0.000 0.278 103 K C 0.165 176.821 176.600 0.093 0.000 1.000 103 K CA 0.322 56.590 56.287 -0.031 0.000 1.012 103 K CB 0.346 32.669 32.500 -0.296 0.000 0.903 103 K HN 0.325 nan 8.250 nan 0.000 0.485 104 R N 3.932 124.433 120.500 0.002 0.000 2.673 104 R HA 0.464 4.806 4.340 0.003 0.000 0.281 104 R C -1.073 175.105 176.300 -0.203 0.000 0.991 104 R CA -0.845 55.181 56.100 -0.123 0.000 0.896 104 R CB 1.474 31.582 30.300 -0.321 0.000 1.201 104 R HN 0.476 nan 8.270 nan 0.000 0.457 105 L N 3.304 124.388 121.223 -0.232 0.000 2.356 105 L HA 0.549 4.891 4.340 0.003 0.000 0.277 105 L C -1.067 175.536 176.870 -0.445 0.000 0.996 105 L CA -0.714 53.985 54.840 -0.235 0.000 0.822 105 L CB 1.328 43.422 42.059 0.059 0.000 1.256 105 L HN 0.431 nan 8.230 nan 0.000 0.413 106 F N 2.333 122.112 119.950 -0.286 0.000 2.422 106 F HA 0.623 5.152 4.527 0.003 0.000 0.333 106 F C -0.175 175.304 175.800 -0.534 0.000 1.095 106 F CA -0.347 57.539 58.000 -0.191 0.000 1.038 106 F CB 1.414 40.368 39.000 -0.076 0.000 1.156 106 F HN 0.119 nan 8.300 nan 0.000 0.483 107 F N 1.327 121.579 119.950 0.503 0.000 2.613 107 F HA 0.511 5.040 4.527 0.003 0.000 0.314 107 F C -1.128 175.022 175.800 0.583 0.000 1.075 107 F CA -1.394 56.899 58.000 0.488 0.000 0.945 107 F CB 1.817 41.140 39.000 0.537 0.000 1.310 107 F HN 0.421 nan 8.300 nan 0.000 0.467 108 W N 2.212 123.809 121.300 0.496 0.000 2.715 108 W HA 0.546 5.208 4.660 0.003 0.000 0.331 108 W C -1.624 175.133 176.519 0.395 0.000 1.031 108 W CA -1.516 56.061 57.345 0.387 0.000 1.237 108 W CB 0.609 30.213 29.460 0.241 0.000 1.378 108 W HN 0.257 nan 8.180 nan 0.000 0.454 109 M N 3.673 123.569 119.600 0.493 0.000 2.248 109 M HA -0.005 4.477 4.480 0.003 0.000 0.345 109 M C 0.761 177.200 176.300 0.232 0.000 1.243 109 M CA 0.992 56.484 55.300 0.319 0.000 1.090 109 M CB 0.539 33.311 32.600 0.287 0.000 1.683 109 M HN 0.611 nan 8.290 nan 0.000 0.450 110 Q N 0.566 120.428 119.800 0.103 0.000 2.189 110 Q HA 0.128 4.470 4.340 0.003 0.000 0.223 110 Q C -0.413 175.645 176.000 0.097 0.000 0.828 110 Q CA -0.060 55.769 55.803 0.044 0.000 0.967 110 Q CB 0.836 29.487 28.738 -0.144 0.000 1.139 110 Q HN 0.639 nan 8.270 nan 0.000 0.497 111 E N 2.539 122.815 120.200 0.127 0.000 2.384 111 E HA -0.019 4.333 4.350 0.003 0.000 0.266 111 E C -1.765 174.908 176.600 0.122 0.000 1.012 111 E CA -1.131 55.342 56.400 0.122 0.000 0.901 111 E CB 0.621 30.414 29.700 0.155 0.000 0.967 111 E HN 0.076 nan 8.360 nan 0.000 0.435 112 P HA -0.108 nan 4.420 nan 0.000 0.217 112 P C 0.018 177.374 177.300 0.094 0.000 1.151 112 P CA 1.226 64.386 63.100 0.099 0.000 0.828 112 P CB 0.442 32.189 31.700 0.079 0.000 0.788 113 K N -0.169 120.279 120.400 0.081 0.000 2.098 113 K HA 0.247 4.569 4.320 0.003 0.000 0.261 113 K C 1.225 177.872 176.600 0.079 0.000 0.987 113 K CA 0.133 56.462 56.287 0.070 0.000 0.916 113 K CB 0.726 33.256 32.500 0.051 0.000 1.039 113 K HN -0.020 nan 8.250 nan 0.000 0.455 114 T N -2.587 112.010 114.554 0.073 0.000 3.086 114 T HA 0.018 4.369 4.350 0.003 0.000 0.250 114 T C 0.603 175.330 174.700 0.046 0.000 1.074 114 T CA 0.229 62.377 62.100 0.081 0.000 0.988 114 T CB -0.056 68.867 68.868 0.092 0.000 0.988 114 T HN 0.400 nan 8.240 nan 0.000 0.530 115 D N 2.203 122.616 120.400 0.022 0.000 2.190 115 D HA -0.109 4.533 4.640 0.003 0.000 0.200 115 D C 2.015 178.281 176.300 -0.057 0.000 0.992 115 D CA 1.262 55.257 54.000 -0.008 0.000 0.854 115 D CB -0.126 40.669 40.800 -0.009 0.000 0.936 115 D HN 0.539 nan 8.370 nan 0.000 0.462 116 Q N -0.420 119.319 119.800 -0.102 0.000 2.282 116 Q HA 0.021 4.362 4.340 0.003 0.000 0.206 116 Q C 0.662 176.433 176.000 -0.382 0.000 0.878 116 Q CA -0.095 55.533 55.803 -0.291 0.000 0.944 116 Q CB 0.672 29.175 28.738 -0.391 0.000 1.100 116 Q HN 0.192 nan 8.270 nan 0.000 0.509 117 D N 1.493 121.812 120.400 -0.136 0.000 2.104 117 D HA -0.189 4.452 4.640 0.003 0.000 0.194 117 D C 1.636 177.842 176.300 -0.156 0.000 0.994 117 D CA 1.202 55.138 54.000 -0.107 0.000 0.830 117 D CB 0.187 41.041 40.800 0.089 0.000 0.959 117 D HN 0.156 nan 8.370 nan 0.000 0.452 118 E N 0.182 120.359 120.200 -0.039 0.000 2.152 118 E HA -0.144 4.208 4.350 0.003 0.000 0.192 118 E C 1.959 178.529 176.600 -0.049 0.000 0.983 118 E CA 0.540 56.953 56.400 0.022 0.000 0.818 118 E CB 0.022 29.754 29.700 0.054 0.000 0.758 118 E HN 0.278 nan 8.360 nan 0.000 0.467 119 E N 0.328 120.444 120.200 -0.140 0.000 2.106 119 E HA -0.168 4.184 4.350 0.003 0.000 0.192 119 E C 1.849 178.354 176.600 -0.160 0.000 0.984 119 E CA 1.135 57.443 56.400 -0.154 0.000 0.806 119 E CB -0.107 29.473 29.700 -0.199 0.000 0.750 119 E HN 0.268 nan 8.360 nan 0.000 0.458 120 H N -0.485 118.448 119.070 -0.230 0.000 2.353 120 H HA -0.120 4.438 4.556 0.003 0.000 0.300 120 H C 2.352 177.479 175.328 -0.335 0.000 1.090 120 H CA 1.391 57.186 56.048 -0.422 0.000 1.327 120 H CB -1.061 28.133 29.762 -0.946 0.000 1.383 120 H HN 0.362 nan 8.280 nan 0.000 0.508 121 C N 1.333 120.573 119.300 -0.100 0.000 2.413 121 C HA -0.117 4.345 4.460 0.003 0.000 0.276 121 C C 2.922 178.014 174.990 0.171 0.000 1.236 121 C CA 0.791 59.913 59.018 0.173 0.000 1.735 121 C CB -0.821 27.031 27.740 0.186 0.000 2.031 121 C HN 0.464 nan 8.230 nan 0.000 0.474 122 R N 0.286 120.834 120.500 0.080 0.000 2.081 122 R HA -0.107 4.235 4.340 0.003 0.000 0.235 122 R C 2.413 178.746 176.300 0.055 0.000 1.131 122 R CA 1.641 57.781 56.100 0.066 0.000 0.960 122 R CB -0.219 30.101 30.300 0.033 0.000 0.856 122 R HN 0.600 nan 8.270 nan 0.000 0.436 123 K N -0.067 120.358 120.400 0.041 0.000 2.097 123 K HA -0.090 4.232 4.320 0.003 0.000 0.206 123 K C 2.030 178.657 176.600 0.045 0.000 1.049 123 K CA 1.179 57.494 56.287 0.046 0.000 0.933 123 K CB -0.048 32.492 32.500 0.067 0.000 0.717 123 K HN 0.003 nan 8.250 nan 0.000 0.442 124 V N 2.011 121.946 119.914 0.036 0.000 2.287 124 V HA -0.300 3.821 4.120 0.003 0.000 0.248 124 V C 1.582 177.688 176.094 0.020 0.000 1.053 124 V CA 2.060 64.355 62.300 -0.007 0.000 1.027 124 V CB -0.659 31.044 31.823 -0.200 0.000 0.646 124 V HN 0.374 nan 8.190 nan 0.000 0.447 125 N N -0.332 118.408 118.700 0.067 0.000 2.166 125 N HA -0.182 4.560 4.740 0.003 0.000 0.186 125 N C 1.828 177.359 175.510 0.034 0.000 1.019 125 N CA 1.394 54.479 53.050 0.059 0.000 0.856 125 N CB -0.142 38.398 38.487 0.089 0.000 0.993 125 N HN 0.580 nan 8.380 nan 0.000 0.426 126 E N 0.071 120.293 120.200 0.037 0.000 2.077 126 E HA -0.150 4.201 4.350 0.003 0.000 0.193 126 E C 1.774 178.388 176.600 0.023 0.000 0.989 126 E CA 0.984 57.401 56.400 0.028 0.000 0.800 126 E CB -0.071 29.647 29.700 0.029 0.000 0.746 126 E HN 0.457 nan 8.360 nan 0.000 0.452 127 C N 0.445 119.758 119.300 0.022 0.000 2.450 127 C HA -0.019 4.443 4.460 0.003 0.000 0.279 127 C C 2.483 177.478 174.990 0.008 0.000 1.335 127 C CA 0.312 59.341 59.018 0.018 0.000 1.749 127 C CB -0.705 27.047 27.740 0.019 0.000 1.963 127 C HN 0.380 nan 8.230 nan 0.000 0.501 128 L N 0.621 121.844 121.223 0.000 0.000 2.209 128 L HA -0.002 4.339 4.340 0.003 0.000 0.207 128 L C 1.736 178.600 176.870 -0.011 0.000 1.094 128 L CA 1.428 56.255 54.840 -0.021 0.000 0.790 128 L CB -0.501 41.528 42.059 -0.051 0.000 0.932 128 L HN 0.457 nan 8.230 nan 0.000 0.447 129 N N -1.405 117.297 118.700 0.003 0.000 2.282 129 N HA 0.066 4.807 4.740 0.003 0.000 0.185 129 N C 0.330 175.854 175.510 0.023 0.000 1.099 129 N CA -0.064 52.994 53.050 0.014 0.000 0.878 129 N CB 0.471 38.965 38.487 0.012 0.000 0.993 129 N HN 0.261 nan 8.380 nan 0.000 0.481 130 N N 0.000 118.712 118.700 0.021 0.000 1.763 130 N HA 0.000 4.742 4.740 0.003 0.000 0.220 130 N CA 0.000 53.064 53.050 0.024 0.000 0.885 130 N CB 0.000 38.500 38.487 0.022 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667