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 2c7c_1_T DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.107 176.117 -0.017 0.000 1.063 3 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 3 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 4 R N 1.984 122.473 120.500 -0.019 0.000 2.508 4 R HA 0.790 5.130 4.340 0.000 0.000 0.283 4 R C -2.975 173.311 176.300 -0.023 0.000 1.120 4 R CA -1.248 54.842 56.100 -0.017 0.000 0.958 4 R CB 1.506 31.801 30.300 -0.008 0.000 1.215 4 R HN 0.788 nan 8.270 nan 0.000 0.427 5 P HA 0.056 nan 4.420 nan 0.000 0.271 5 P C -0.421 176.855 177.300 -0.040 0.000 1.216 5 P CA -0.458 62.616 63.100 -0.042 0.000 0.776 5 P CB 0.743 32.418 31.700 -0.042 0.000 0.881 6 L N 5.255 126.424 121.223 -0.089 0.000 2.727 6 L HA 0.132 4.472 4.340 0.000 0.000 0.237 6 L C -0.056 176.617 176.870 -0.327 0.000 1.370 6 L CA 0.246 55.001 54.840 -0.143 0.000 1.248 6 L CB -2.663 39.295 42.059 -0.168 0.000 1.556 6 L HN 0.811 nan 8.230 nan 0.000 0.420 7 H N -0.777 118.284 119.070 -0.016 0.000 4.198 7 H HA -0.202 4.354 4.556 0.000 0.000 0.264 7 H C 0.758 176.077 175.328 -0.016 0.000 0.612 7 H CA 0.501 56.541 56.048 -0.014 0.000 0.737 7 H CB -1.067 28.689 29.762 -0.010 0.000 1.170 7 H HN 0.596 nan 8.280 nan 0.000 0.303 8 D N 0.382 120.859 120.400 0.130 0.000 3.624 8 D HA -0.315 4.325 4.640 0.000 0.000 0.198 8 D C 0.000 176.299 176.300 -0.003 0.000 1.553 8 D CA 2.312 56.345 54.000 0.055 0.000 2.254 8 D CB -0.363 40.475 40.800 0.064 0.000 1.308 8 D HN 0.852 nan 8.370 nan 0.000 0.404 9 R N 1.314 121.790 120.500 -0.041 0.000 2.473 9 R HA 0.222 4.562 4.340 0.000 0.000 0.315 9 R C 0.159 176.423 176.300 -0.061 0.000 0.972 9 R CA 0.120 56.179 56.100 -0.067 0.000 1.047 9 R CB -0.072 30.172 30.300 -0.094 0.000 0.932 9 R HN 0.080 nan 8.270 nan 0.000 0.411 10 V N 5.386 125.255 119.914 -0.074 0.000 2.567 10 V HA 0.394 4.514 4.120 0.000 0.000 0.289 10 V C 0.895 176.923 176.094 -0.110 0.000 1.049 10 V CA -0.619 61.633 62.300 -0.080 0.000 0.969 10 V CB 1.460 33.234 31.823 -0.082 0.000 0.995 10 V HN 0.571 nan 8.190 nan 0.000 0.471 11 I N 5.095 125.608 120.570 -0.094 0.000 2.406 11 I HA 0.668 4.838 4.170 0.000 0.000 0.290 11 I C -0.452 175.608 176.117 -0.095 0.000 0.999 11 I CA -0.726 60.515 61.300 -0.099 0.000 1.124 11 I CB 1.870 39.828 38.000 -0.070 0.000 1.289 11 I HN 0.531 nan 8.210 nan 0.000 0.441 12 V N 3.203 123.047 119.914 -0.116 0.000 3.130 12 V HA 0.665 4.785 4.120 0.000 0.000 0.310 12 V C -0.900 175.159 176.094 -0.058 0.000 1.158 12 V CA -0.927 61.319 62.300 -0.090 0.000 1.029 12 V CB 2.126 33.867 31.823 -0.136 0.000 1.057 12 V HN 0.835 nan 8.190 nan 0.000 0.436 13 K N 1.689 122.079 120.400 -0.016 0.000 2.118 13 K HA 0.677 4.997 4.320 0.000 0.000 0.254 13 K C -0.429 176.204 176.600 0.055 0.000 0.961 13 K CA -0.888 55.405 56.287 0.010 0.000 0.876 13 K CB 2.267 34.773 32.500 0.010 0.000 1.077 13 K HN 0.770 nan 8.250 nan 0.000 0.440 14 R N 1.705 122.252 120.500 0.078 0.000 2.410 14 R HA 0.160 4.500 4.340 0.000 0.000 0.288 14 R C -0.220 176.127 176.300 0.078 0.000 1.051 14 R CA -0.414 55.762 56.100 0.127 0.000 1.021 14 R CB 0.934 31.316 30.300 0.136 0.000 1.032 14 R HN 0.592 nan 8.270 nan 0.000 0.481 15 K N 1.832 122.276 120.400 0.073 0.000 2.118 15 K HA 0.054 4.374 4.320 0.000 0.000 0.240 15 K C -0.230 176.384 176.600 0.023 0.000 1.035 15 K CA -0.580 55.729 56.287 0.037 0.000 0.899 15 K CB 0.392 32.908 32.500 0.027 0.000 1.085 15 K HN 0.462 nan 8.250 nan 0.000 0.498 16 E N 1.476 121.682 120.200 0.011 0.000 2.694 16 E HA -0.054 4.296 4.350 0.000 0.000 0.250 16 E C -0.446 176.152 176.600 -0.002 0.000 0.963 16 E CA 0.262 56.665 56.400 0.005 0.000 0.949 16 E CB 0.001 29.701 29.700 0.001 0.000 0.911 16 E HN 0.182 nan 8.360 nan 0.000 0.500 17 V N 4.669 124.584 119.914 0.003 0.000 2.529 17 V HA -0.101 4.019 4.120 0.000 0.000 0.292 17 V C 0.936 177.025 176.094 -0.007 0.000 1.028 17 V CA 0.420 62.718 62.300 -0.002 0.000 1.074 17 V CB -0.445 31.383 31.823 0.007 0.000 0.958 17 V HN 0.779 nan 8.190 nan 0.000 0.481 18 E N 2.128 122.319 120.200 -0.015 0.000 2.230 18 E HA -0.179 4.171 4.350 0.000 0.000 0.206 18 E C 0.250 176.842 176.600 -0.013 0.000 1.309 18 E CA 0.426 56.817 56.400 -0.015 0.000 0.697 18 E CB -1.209 28.485 29.700 -0.010 0.000 1.146 18 E HN 0.881 nan 8.360 nan 0.000 0.363 19 T N 1.492 116.037 114.554 -0.016 0.000 2.609 19 T HA -0.080 4.270 4.350 0.000 0.000 0.257 19 T C 0.951 175.646 174.700 -0.009 0.000 1.032 19 T CA 0.445 62.538 62.100 -0.012 0.000 1.244 19 T CB 0.185 69.044 68.868 -0.015 0.000 1.003 19 T HN 0.169 nan 8.240 nan 0.000 0.507 20 K N 1.989 122.385 120.400 -0.006 0.000 2.743 20 K HA 0.045 4.365 4.320 0.000 0.000 0.219 20 K C 1.487 178.084 176.600 -0.005 0.000 1.003 20 K CA 0.051 56.335 56.287 -0.005 0.000 1.156 20 K CB 0.079 32.577 32.500 -0.003 0.000 0.932 20 K HN 0.649 nan 8.250 nan 0.000 0.490 21 S N -1.994 113.703 115.700 -0.006 0.000 2.847 21 S HA 0.317 4.787 4.470 0.000 0.000 0.254 21 S C 0.479 175.075 174.600 -0.007 0.000 1.039 21 S CA -0.576 57.621 58.200 -0.005 0.000 1.113 21 S CB 0.446 63.644 63.200 -0.004 0.000 1.092 21 S HN 0.117 nan 8.310 nan 0.000 0.620 22 A N 0.999 123.814 122.820 -0.009 0.000 2.537 22 A HA 0.569 4.889 4.320 0.000 0.000 0.260 22 A C 1.463 179.042 177.584 -0.009 0.000 1.082 22 A CA 0.643 52.674 52.037 -0.010 0.000 0.765 22 A CB -0.938 18.054 19.000 -0.014 0.000 1.019 22 A HN 1.647 nan 8.150 nan 0.000 0.507 23 G N 1.049 109.844 108.800 -0.008 0.000 2.617 23 G HA2 0.333 4.293 3.960 0.000 0.000 0.197 23 G HA3 0.333 4.293 3.960 0.000 0.000 0.197 23 G C 1.216 176.112 174.900 -0.006 0.000 1.017 23 G CA 0.864 45.960 45.100 -0.007 0.000 0.713 23 G HN 2.649 nan 8.290 nan 0.000 0.481 24 G N -0.036 108.761 108.800 -0.005 0.000 1.695 24 G HA2 0.004 3.964 3.960 0.000 0.000 0.089 24 G HA3 0.004 3.964 3.960 0.000 0.000 0.089 24 G C 0.961 175.858 174.900 -0.004 0.000 1.061 24 G CA 0.366 45.463 45.100 -0.004 0.000 1.207 24 G HN 0.822 nan 8.290 nan 0.000 0.389 25 I N 1.613 122.181 120.570 -0.003 0.000 2.731 25 I HA 0.167 4.337 4.170 0.000 0.000 0.260 25 I C 1.262 177.377 176.117 -0.003 0.000 1.138 25 I CA 0.240 61.539 61.300 -0.003 0.000 1.461 25 I CB 0.128 38.127 38.000 -0.002 0.000 1.128 25 I HN 0.108 nan 8.210 nan 0.000 0.438 26 V N 3.316 123.228 119.914 -0.003 0.000 2.617 26 V HA -0.128 3.992 4.120 0.000 0.000 0.304 26 V C 0.475 176.568 176.094 -0.003 0.000 1.040 26 V CA 0.216 62.515 62.300 -0.003 0.000 1.149 26 V CB 0.890 32.711 31.823 -0.003 0.000 0.914 26 V HN 0.225 nan 8.190 nan 0.000 0.487 27 L N 5.735 126.957 121.223 -0.003 0.000 2.448 27 L HA 0.172 4.512 4.340 0.000 0.000 0.278 27 L C 0.824 177.693 176.870 -0.003 0.000 1.201 27 L CA 0.149 54.987 54.840 -0.003 0.000 1.036 27 L CB 0.442 42.499 42.059 -0.002 0.000 1.325 27 L HN 0.822 nan 8.230 nan 0.000 0.441 28 T N 2.425 116.977 114.554 -0.004 0.000 2.901 28 T HA 0.226 4.576 4.350 0.000 0.000 0.301 28 T C 1.187 175.885 174.700 -0.004 0.000 1.012 28 T CA 0.351 62.448 62.100 -0.004 0.000 1.135 28 T CB 1.392 70.257 68.868 -0.006 0.000 0.936 28 T HN 0.753 nan 8.240 nan 0.000 0.539 29 G N 2.526 111.324 108.800 -0.003 0.000 2.439 29 G HA2 0.364 4.324 3.960 0.000 0.000 0.212 29 G HA3 0.364 4.324 3.960 0.000 0.000 0.212 29 G C 0.060 174.958 174.900 -0.003 0.000 1.199 29 G CA 0.172 45.271 45.100 -0.002 0.000 0.807 29 G HN 0.850 nan 8.290 nan 0.000 0.537 30 S N -3.320 112.378 115.700 -0.003 0.000 2.816 30 S HA 0.446 4.916 4.470 0.000 0.000 0.282 30 S C -0.059 174.539 174.600 -0.003 0.000 0.867 30 S CA 0.028 58.227 58.200 -0.003 0.000 0.886 30 S CB 0.510 63.709 63.200 -0.002 0.000 1.115 30 S HN 0.995 nan 8.310 nan 0.000 0.485 31 A N 1.147 123.964 122.820 -0.004 0.000 2.377 31 A HA 0.818 5.138 4.320 0.000 0.000 0.209 31 A C 0.780 178.362 177.584 -0.002 0.000 1.359 31 A CA 0.961 52.996 52.037 -0.003 0.000 1.026 31 A CB 0.150 19.147 19.000 -0.005 0.000 1.224 31 A HN 2.446 nan 8.150 nan 0.000 0.528 32 A N -1.717 121.102 122.820 -0.002 0.000 4.294 32 A HA 0.318 4.638 4.320 0.000 0.000 0.174 32 A C 0.792 178.376 177.584 -0.001 0.000 1.262 32 A CA 0.885 52.922 52.037 0.000 0.000 1.079 32 A CB -2.021 16.980 19.000 0.002 0.000 0.954 32 A HN 2.064 nan 8.150 nan 0.000 0.656 33 A N -0.597 122.220 122.820 -0.004 0.000 3.538 33 A HA 0.934 5.254 4.320 0.000 0.000 0.174 33 A C 0.715 178.294 177.584 -0.009 0.000 1.733 33 A CA 0.982 53.014 52.037 -0.008 0.000 0.888 33 A CB 0.384 19.376 19.000 -0.014 0.000 1.804 33 A HN 1.009 nan 8.150 nan 0.000 0.626 34 K N -2.943 117.446 120.400 -0.020 0.000 1.902 34 K HA 0.659 4.979 4.320 0.000 0.000 0.309 34 K C -0.979 175.593 176.600 -0.046 0.000 0.941 34 K CA 0.367 56.641 56.287 -0.023 0.000 0.607 34 K CB 1.139 33.630 32.500 -0.014 0.000 3.432 34 K HN 0.877 nan 8.250 nan 0.000 1.214 35 S N -1.396 114.255 115.700 -0.082 0.000 2.580 35 S HA 0.307 4.777 4.470 0.000 0.000 0.281 35 S C -0.666 173.770 174.600 -0.273 0.000 1.129 35 S CA 0.018 58.143 58.200 -0.125 0.000 0.862 35 S CB 0.798 63.955 63.200 -0.071 0.000 1.090 35 S HN 0.600 nan 8.310 nan 0.000 0.451 36 T N 0.777 115.127 114.554 -0.341 0.000 3.023 36 T HA 0.389 4.739 4.350 0.000 0.000 0.253 36 T C 0.392 174.716 174.700 -0.626 0.000 1.038 36 T CA -0.069 61.663 62.100 -0.613 0.000 0.962 36 T CB -0.016 68.643 68.868 -0.349 0.000 1.018 36 T HN 0.351 nan 8.240 nan 0.000 0.521 37 R N 1.479 121.818 120.500 -0.269 0.000 2.265 37 R HA 0.732 5.072 4.340 0.000 0.000 0.319 37 R C 0.286 176.682 176.300 0.160 0.000 1.006 37 R CA -0.129 55.946 56.100 -0.041 0.000 0.880 37 R CB 1.390 31.680 30.300 -0.018 0.000 1.077 37 R HN 0.379 nan 8.270 nan 0.000 0.454 38 G N 0.715 109.699 108.800 0.307 0.000 2.519 38 G HA2 0.433 4.393 3.960 0.000 0.000 0.307 38 G HA3 0.433 4.393 3.960 0.000 0.000 0.307 38 G C -1.326 173.654 174.900 0.133 0.000 1.266 38 G CA -0.465 44.812 45.100 0.294 0.000 0.970 38 G HN 0.490 nan 8.290 nan 0.000 0.481 39 E N 1.298 121.544 120.200 0.077 0.000 2.145 39 E HA 0.428 4.778 4.350 0.000 0.000 0.270 39 E C -0.589 176.020 176.600 0.014 0.000 0.906 39 E CA -0.569 55.855 56.400 0.040 0.000 0.761 39 E CB 1.753 31.472 29.700 0.031 0.000 1.116 39 E HN 0.192 nan 8.360 nan 0.000 0.408 40 V N 6.737 126.654 119.914 0.006 0.000 2.508 40 V HA 0.024 4.144 4.120 0.000 0.000 0.281 40 V C 1.209 177.295 176.094 -0.014 0.000 1.041 40 V CA 0.257 62.549 62.300 -0.013 0.000 1.016 40 V CB 0.912 32.729 31.823 -0.011 0.000 0.984 40 V HN 0.814 nan 8.190 nan 0.000 0.478 41 L N 3.724 124.932 121.223 -0.025 0.000 2.316 41 L HA 0.544 4.884 4.340 0.000 0.000 0.207 41 L C 0.867 177.723 176.870 -0.022 0.000 1.070 41 L CA 0.813 55.640 54.840 -0.021 0.000 0.820 41 L CB 0.107 42.151 42.059 -0.026 0.000 0.992 41 L HN 0.755 nan 8.230 nan 0.000 0.466 42 A N -0.563 122.240 122.820 -0.029 0.000 2.604 42 A HA 0.671 4.991 4.320 0.000 0.000 0.295 42 A C -1.415 176.151 177.584 -0.030 0.000 1.067 42 A CA -0.382 51.640 52.037 -0.025 0.000 0.683 42 A CB 1.630 20.615 19.000 -0.026 0.000 1.281 42 A HN -0.207 nan 8.150 nan 0.000 0.407 43 V N 0.730 120.632 119.914 -0.021 0.000 2.715 43 V HA 0.691 4.811 4.120 0.000 0.000 0.310 43 V C 1.130 177.218 176.094 -0.011 0.000 1.054 43 V CA -0.100 62.190 62.300 -0.018 0.000 0.928 43 V CB 1.868 33.685 31.823 -0.010 0.000 1.007 43 V HN 1.470 nan 8.190 nan 0.000 0.437 44 G N 1.907 110.702 108.800 -0.008 0.000 2.484 44 G HA2 0.032 3.992 3.960 0.000 0.000 0.235 44 G HA3 0.032 3.992 3.960 0.000 0.000 0.235 44 G C 0.786 175.701 174.900 0.026 0.000 1.282 44 G CA -0.222 44.883 45.100 0.009 0.000 0.857 44 G HN 0.768 nan 8.290 nan 0.000 0.571 45 N N 0.759 119.486 118.700 0.045 0.000 2.137 45 N HA -0.034 4.706 4.740 0.000 0.000 0.190 45 N C 1.205 176.735 175.510 0.033 0.000 1.017 45 N CA 1.649 54.724 53.050 0.041 0.000 0.859 45 N CB -0.065 38.458 38.487 0.060 0.000 1.002 45 N HN 0.927 nan 8.380 nan 0.000 0.428 46 G N -1.076 107.751 108.800 0.046 0.000 2.315 46 G HA2 0.265 4.225 3.960 0.000 0.000 0.294 46 G HA3 0.265 4.225 3.960 0.000 0.000 0.294 46 G C -1.649 173.275 174.900 0.039 0.000 1.300 46 G CA -0.946 44.170 45.100 0.026 0.000 0.843 46 G HN 0.151 nan 8.290 nan 0.000 0.527 47 R N 0.266 120.778 120.500 0.019 0.000 2.229 47 R HA 0.560 4.900 4.340 0.000 0.000 0.332 47 R C 0.589 176.874 176.300 -0.025 0.000 0.989 47 R CA -0.674 55.438 56.100 0.020 0.000 0.842 47 R CB 0.456 30.771 30.300 0.024 0.000 1.119 47 R HN 0.445 nan 8.270 nan 0.000 0.456 48 I N 4.124 124.649 120.570 -0.076 0.000 2.480 48 I HA -0.081 4.089 4.170 0.000 0.000 0.251 48 I C 0.789 176.866 176.117 -0.067 0.000 1.124 48 I CA 0.358 61.585 61.300 -0.121 0.000 1.444 48 I CB 0.013 37.848 38.000 -0.275 0.000 1.098 48 I HN 0.474 nan 8.210 nan 0.000 0.428 49 L N 0.853 122.053 121.223 -0.038 0.000 2.476 49 L HA 0.033 4.373 4.340 0.000 0.000 0.255 49 L C 1.162 178.028 176.870 -0.008 0.000 1.218 49 L CA 0.250 55.081 54.840 -0.015 0.000 0.819 49 L CB 0.280 42.343 42.059 0.007 0.000 1.119 49 L HN 0.173 nan 8.230 nan 0.000 0.485 50 E N 0.441 120.639 120.200 -0.004 0.000 4.217 50 E HA -0.294 4.056 4.350 0.000 0.000 0.365 50 E C 0.768 177.364 176.600 -0.007 0.000 0.647 50 E CA 0.982 57.380 56.400 -0.002 0.000 1.399 50 E CB -1.113 28.587 29.700 0.000 0.000 1.766 50 E HN 0.881 nan 8.360 nan 0.000 0.394 51 N N -1.769 116.924 118.700 -0.012 0.000 2.626 51 N HA -0.228 4.512 4.740 0.000 0.000 0.225 51 N C 0.470 175.971 175.510 -0.015 0.000 0.854 51 N CA 2.283 55.324 53.050 -0.015 0.000 1.911 51 N CB -1.446 37.034 38.487 -0.011 0.000 0.892 51 N HN 0.570 nan 8.380 nan 0.000 0.558 52 G N 0.651 109.444 108.800 -0.011 0.000 2.588 52 G HA2 0.380 4.340 3.960 0.000 0.000 0.297 52 G HA3 0.380 4.340 3.960 0.000 0.000 0.297 52 G C -0.140 174.753 174.900 -0.011 0.000 0.874 52 G CA 0.785 45.879 45.100 -0.009 0.000 1.607 52 G HN 0.647 nan 8.290 nan 0.000 0.486 53 E N -0.288 119.903 120.200 -0.014 0.000 9.227 53 E HA -0.238 4.112 4.350 0.000 0.000 0.395 53 E C 0.161 176.747 176.600 -0.023 0.000 1.429 53 E CA 0.697 57.087 56.400 -0.017 0.000 2.482 53 E CB -0.581 29.112 29.700 -0.012 0.000 1.056 53 E HN 0.442 nan 8.360 nan 0.000 0.417 54 V N 2.041 121.939 119.914 -0.027 0.000 2.385 54 V HA 0.252 4.372 4.120 0.000 0.000 0.269 54 V C 0.559 176.642 176.094 -0.018 0.000 1.043 54 V CA -0.113 62.168 62.300 -0.031 0.000 0.906 54 V CB 0.687 32.486 31.823 -0.040 0.000 0.995 54 V HN 0.466 nan 8.190 nan 0.000 0.467 55 K N 6.845 127.237 120.400 -0.013 0.000 2.098 55 K HA 0.624 4.944 4.320 0.000 0.000 0.258 55 K C -2.746 173.854 176.600 -0.000 0.000 0.973 55 K CA -1.781 54.503 56.287 -0.005 0.000 0.898 55 K CB 1.679 34.177 32.500 -0.002 0.000 1.057 55 K HN 0.318 nan 8.250 nan 0.000 0.447 56 P HA 0.207 nan 4.420 nan 0.000 0.277 56 P C -0.527 176.778 177.300 0.008 0.000 1.276 56 P CA -0.495 62.608 63.100 0.005 0.000 0.788 56 P CB 0.616 32.318 31.700 0.004 0.000 1.114 57 L N 0.024 121.252 121.223 0.008 0.000 2.334 57 L HA 0.314 4.654 4.340 0.000 0.000 0.276 57 L C 0.857 177.732 176.870 0.008 0.000 1.014 57 L CA -0.532 54.314 54.840 0.009 0.000 0.815 57 L CB 1.032 43.096 42.059 0.009 0.000 1.268 57 L HN 0.219 nan 8.230 nan 0.000 0.428 58 D N 1.750 122.156 120.400 0.010 0.000 2.663 58 D HA 0.193 4.833 4.640 0.000 0.000 0.243 58 D C -0.454 175.853 176.300 0.011 0.000 1.218 58 D CA 0.220 54.226 54.000 0.010 0.000 0.846 58 D CB -0.047 40.760 40.800 0.012 0.000 1.014 58 D HN 0.277 nan 8.370 nan 0.000 0.476 59 V N -2.415 117.505 119.914 0.009 0.000 3.181 59 V HA 0.672 4.792 4.120 0.000 0.000 0.308 59 V C -0.700 175.397 176.094 0.005 0.000 1.214 59 V CA -1.282 61.023 62.300 0.008 0.000 1.053 59 V CB 2.196 34.023 31.823 0.007 0.000 1.069 59 V HN 0.050 nan 8.190 nan 0.000 0.441 60 K N 0.605 121.007 120.400 0.005 0.000 2.340 60 K HA 0.821 5.141 4.320 0.000 0.000 0.244 60 K C -1.049 175.551 176.600 -0.000 0.000 0.973 60 K CA -0.919 55.370 56.287 0.002 0.000 0.828 60 K CB 2.191 34.693 32.500 0.004 0.000 1.226 60 K HN 0.541 nan 8.250 nan 0.000 0.437 61 V N 1.958 121.871 119.914 -0.002 0.000 2.557 61 V HA 0.184 4.304 4.120 0.000 0.000 0.301 61 V C 1.370 177.463 176.094 -0.001 0.000 1.026 61 V CA 1.813 64.110 62.300 -0.004 0.000 1.137 61 V CB -0.026 31.794 31.823 -0.005 0.000 0.917 61 V HN 1.144 nan 8.190 nan 0.000 0.484 62 G N 3.725 112.524 108.800 -0.001 0.000 2.232 62 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 62 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 62 G C 0.024 174.927 174.900 0.006 0.000 0.996 62 G CA 0.056 45.157 45.100 0.002 0.000 0.626 62 G HN 0.656 nan 8.290 nan 0.000 0.509 63 D N 0.121 120.526 120.400 0.008 0.000 2.384 63 D HA 0.582 5.222 4.640 0.000 0.000 0.244 63 D C 0.896 177.209 176.300 0.021 0.000 1.251 63 D CA 0.117 54.126 54.000 0.014 0.000 0.961 63 D CB 0.601 41.410 40.800 0.015 0.000 1.116 63 D HN 0.306 nan 8.370 nan 0.000 0.484 64 I N 0.818 121.404 120.570 0.027 0.000 2.406 64 I HA 0.321 4.491 4.170 0.000 0.000 0.290 64 I C -0.246 175.900 176.117 0.049 0.000 0.999 64 I CA -0.800 60.523 61.300 0.040 0.000 1.124 64 I CB 1.466 39.485 38.000 0.032 0.000 1.289 64 I HN 0.056 nan 8.210 nan 0.000 0.441 65 V N 4.374 124.334 119.914 0.077 0.000 3.102 65 V HA 0.639 4.759 4.120 0.000 0.000 0.312 65 V C -0.649 175.526 176.094 0.136 0.000 1.135 65 V CA -0.834 61.523 62.300 0.094 0.000 1.022 65 V CB 2.377 34.257 31.823 0.095 0.000 1.056 65 V HN 0.520 nan 8.190 nan 0.000 0.436 66 I N 3.015 123.651 120.570 0.110 0.000 2.377 66 I HA 0.679 4.849 4.170 0.000 0.000 0.293 66 I C -0.563 175.646 176.117 0.153 0.000 0.987 66 I CA -0.352 60.989 61.300 0.067 0.000 1.185 66 I CB 1.509 39.510 38.000 0.003 0.000 1.341 66 I HN 0.848 nan 8.210 nan 0.000 0.455 67 F N 4.014 123.964 119.950 0.000 0.000 2.613 67 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 67 F C -0.856 174.946 175.800 0.003 0.000 1.075 67 F CA -0.994 57.006 58.000 0.001 0.000 0.945 67 F CB 1.224 40.223 39.000 -0.002 0.000 1.310 67 F HN 0.311 nan 8.300 nan 0.000 0.467 68 N N 0.968 119.763 118.700 0.157 0.000 2.479 68 N HA 0.085 4.825 4.740 0.000 0.000 0.285 68 N C -1.241 174.359 175.510 0.150 0.000 1.075 68 N CA -0.321 52.763 53.050 0.056 0.000 0.967 68 N CB 1.116 39.640 38.487 0.061 0.000 1.137 68 N HN 0.827 nan 8.380 nan 0.000 0.472 69 D N 2.232 122.660 120.400 0.047 0.000 2.801 69 D HA 0.236 4.876 4.640 0.000 0.000 0.232 69 D C 0.132 176.495 176.300 0.104 0.000 1.128 69 D CA -0.180 53.879 54.000 0.098 0.000 1.003 69 D CB -0.367 40.438 40.800 0.008 0.000 1.110 69 D HN 0.563 nan 8.370 nan 0.000 0.477 70 G N -0.249 108.629 108.800 0.129 0.000 2.601 70 G HA2 0.089 4.049 3.960 0.000 0.000 0.317 70 G HA3 0.089 4.049 3.960 0.000 0.000 0.317 70 G C 0.286 175.268 174.900 0.137 0.000 1.246 70 G CA -0.672 44.503 45.100 0.126 0.000 1.012 70 G HN 0.320 nan 8.290 nan 0.000 0.494 71 Y N 0.498 120.819 120.300 0.035 0.000 2.465 71 Y HA -0.087 4.463 4.550 -0.000 0.000 0.289 71 Y C 2.435 178.345 175.900 0.018 0.000 1.150 71 Y CA 1.940 60.054 58.100 0.024 0.000 1.293 71 Y CB -0.096 38.374 38.460 0.016 0.000 0.977 71 Y HN 0.446 nan 8.280 nan 0.000 0.556 72 G N -0.382 108.416 108.800 -0.002 0.000 2.470 72 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 72 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 72 G C 0.373 175.196 174.900 -0.129 0.000 1.121 72 G CA 0.613 45.670 45.100 -0.072 0.000 0.766 72 G HN 0.147 nan 8.290 nan 0.000 0.553 73 V N 2.479 122.340 119.914 -0.088 0.000 2.415 73 V HA 0.218 4.338 4.120 0.000 0.000 0.267 73 V C -0.026 175.986 176.094 -0.136 0.000 1.042 73 V CA -0.155 62.092 62.300 -0.088 0.000 1.000 73 V CB 0.644 32.494 31.823 0.045 0.000 1.015 73 V HN 0.128 nan 8.190 nan 0.000 0.478 74 K N 2.827 123.135 120.400 -0.152 0.000 2.245 74 K HA 0.802 5.122 4.320 0.000 0.000 0.234 74 K C -0.298 176.243 176.600 -0.098 0.000 1.021 74 K CA -0.641 55.562 56.287 -0.139 0.000 0.898 74 K CB 2.038 34.446 32.500 -0.153 0.000 1.163 74 K HN 0.545 nan 8.250 nan 0.000 0.459 75 S N -0.138 115.516 115.700 -0.076 0.000 2.537 75 S HA 0.516 4.986 4.470 0.000 0.000 0.270 75 S C -1.710 172.863 174.600 -0.046 0.000 1.142 75 S CA -0.583 57.584 58.200 -0.054 0.000 0.870 75 S CB 1.304 64.484 63.200 -0.032 0.000 1.112 75 S HN 0.482 nan 8.310 nan 0.000 0.466 76 E N 0.927 121.104 120.200 -0.039 0.000 2.429 76 E HA 0.346 4.696 4.350 0.000 0.000 0.280 76 E C -1.844 174.740 176.600 -0.025 0.000 1.068 76 E CA -0.665 55.715 56.400 -0.033 0.000 0.837 76 E CB 1.882 31.559 29.700 -0.039 0.000 1.357 76 E HN 0.402 nan 8.360 nan 0.000 0.455 77 K N 1.798 122.186 120.400 -0.021 0.000 2.419 77 K HA 0.418 4.738 4.320 0.000 0.000 0.244 77 K C -1.261 175.330 176.600 -0.015 0.000 1.045 77 K CA -0.276 56.002 56.287 -0.016 0.000 1.004 77 K CB -0.231 32.261 32.500 -0.012 0.000 1.376 77 K HN 0.230 nan 8.250 nan 0.000 0.460 78 I N 3.305 123.865 120.570 -0.016 0.000 2.362 78 I HA 0.237 4.407 4.170 0.000 0.000 0.289 78 I C 0.025 176.136 176.117 -0.011 0.000 0.994 78 I CA -0.204 61.087 61.300 -0.015 0.000 1.158 78 I CB 1.546 39.535 38.000 -0.018 0.000 1.315 78 I HN 0.741 nan 8.210 nan 0.000 0.451 79 D N 3.922 124.316 120.400 -0.010 0.000 3.070 79 D HA -0.298 4.342 4.640 0.000 0.000 0.220 79 D C 0.952 177.249 176.300 -0.006 0.000 1.176 79 D CA 1.191 55.186 54.000 -0.007 0.000 0.924 79 D CB -0.558 40.238 40.800 -0.007 0.000 1.124 79 D HN 0.813 nan 8.370 nan 0.000 0.411 80 N N -1.449 117.247 118.700 -0.007 0.000 2.997 80 N HA -0.182 4.558 4.740 0.000 0.000 0.214 80 N C -0.779 174.728 175.510 -0.005 0.000 0.904 80 N CA 1.006 54.053 53.050 -0.005 0.000 1.021 80 N CB -0.583 37.901 38.487 -0.004 0.000 1.040 80 N HN 0.346 nan 8.380 nan 0.000 0.573 81 E N 1.501 121.698 120.200 -0.006 0.000 2.331 81 E HA 0.168 4.518 4.350 0.000 0.000 0.272 81 E C -0.150 176.445 176.600 -0.008 0.000 1.036 81 E CA -0.002 56.395 56.400 -0.006 0.000 0.864 81 E CB 0.493 30.190 29.700 -0.006 0.000 1.035 81 E HN 0.052 nan 8.360 nan 0.000 0.408 82 E N 2.076 122.273 120.200 -0.005 0.000 1.932 82 E HA 0.099 4.449 4.350 0.000 0.000 0.275 82 E C -0.541 176.053 176.600 -0.011 0.000 1.159 82 E CA -0.232 56.164 56.400 -0.007 0.000 0.905 82 E CB 0.020 29.720 29.700 -0.000 0.000 1.059 82 E HN 0.288 nan 8.360 nan 0.000 0.400 83 V N 1.060 120.960 119.914 -0.022 0.000 2.427 83 V HA 0.443 4.563 4.120 0.000 0.000 0.286 83 V C -0.064 176.000 176.094 -0.051 0.000 1.034 83 V CA -1.043 61.237 62.300 -0.033 0.000 0.893 83 V CB 0.911 32.712 31.823 -0.036 0.000 0.982 83 V HN 0.259 nan 8.190 nan 0.000 0.452 84 L N 5.938 127.120 121.223 -0.070 0.000 2.343 84 L HA 0.658 4.998 4.340 0.000 0.000 0.275 84 L C -0.006 176.772 176.870 -0.153 0.000 1.056 84 L CA -0.073 54.702 54.840 -0.109 0.000 0.804 84 L CB 1.402 43.385 42.059 -0.127 0.000 1.203 84 L HN 0.618 nan 8.230 nan 0.000 0.440 85 I N 4.349 124.820 120.570 -0.165 0.000 2.582 85 I HA 0.603 4.773 4.170 0.000 0.000 0.292 85 I C -0.401 175.602 176.117 -0.190 0.000 1.066 85 I CA -0.560 60.641 61.300 -0.164 0.000 1.053 85 I CB 1.911 39.838 38.000 -0.122 0.000 1.241 85 I HN 0.570 nan 8.210 nan 0.000 0.421 86 M N 2.929 122.414 119.600 -0.191 0.000 2.880 86 M HA 0.524 5.004 4.480 0.000 0.000 0.269 86 M C -0.908 175.325 176.300 -0.112 0.000 1.248 86 M CA -0.644 54.557 55.300 -0.165 0.000 0.821 86 M CB 1.575 34.039 32.600 -0.228 0.000 1.650 86 M HN 0.514 nan 8.290 nan 0.000 0.479 87 S N -0.490 115.169 115.700 -0.069 0.000 2.632 87 S HA 0.268 4.738 4.470 0.000 0.000 0.271 87 S C 0.759 175.343 174.600 -0.025 0.000 1.260 87 S CA 0.127 58.306 58.200 -0.036 0.000 1.010 87 S CB 1.665 64.860 63.200 -0.009 0.000 0.965 87 S HN 0.840 nan 8.310 nan 0.000 0.534 88 E N 1.108 121.302 120.200 -0.010 0.000 2.160 88 E HA -0.186 4.164 4.350 0.000 0.000 0.195 88 E C 1.635 178.247 176.600 0.019 0.000 0.991 88 E CA 1.607 58.009 56.400 0.004 0.000 0.810 88 E CB -0.403 29.302 29.700 0.009 0.000 0.742 88 E HN 0.859 nan 8.360 nan 0.000 0.466 89 S N 0.553 116.266 115.700 0.022 0.000 2.537 89 S HA -0.108 4.362 4.470 0.000 0.000 0.240 89 S C 1.011 175.637 174.600 0.043 0.000 0.981 89 S CA 1.016 59.234 58.200 0.031 0.000 0.948 89 S CB 0.014 63.232 63.200 0.031 0.000 0.759 89 S HN 0.266 nan 8.310 nan 0.000 0.531 90 D N 0.920 121.347 120.400 0.046 0.000 2.367 90 D HA 0.266 4.906 4.640 0.000 0.000 0.207 90 D C 0.401 176.778 176.300 0.128 0.000 1.034 90 D CA 0.093 54.142 54.000 0.082 0.000 0.861 90 D CB 0.220 41.062 40.800 0.070 0.000 0.943 90 D HN 0.450 nan 8.370 nan 0.000 0.515 91 I N 1.612 122.241 120.570 0.098 0.000 2.441 91 I HA 0.056 4.226 4.170 0.000 0.000 0.287 91 I C 1.492 177.665 176.117 0.093 0.000 1.049 91 I CA -0.220 61.154 61.300 0.123 0.000 1.381 91 I CB 1.631 39.678 38.000 0.077 0.000 1.409 91 I HN -0.244 nan 8.210 nan 0.000 0.523 92 L N 5.706 126.986 121.223 0.095 0.000 2.316 92 L HA 0.415 4.755 4.340 0.000 0.000 0.207 92 L C 0.727 177.622 176.870 0.041 0.000 1.070 92 L CA 0.285 55.158 54.840 0.055 0.000 0.820 92 L CB 0.061 42.142 42.059 0.036 0.000 0.992 92 L HN 0.777 nan 8.230 nan 0.000 0.466 93 A N -0.711 122.137 122.820 0.046 0.000 2.597 93 A HA 0.627 4.947 4.320 0.000 0.000 0.292 93 A C -0.909 176.698 177.584 0.037 0.000 1.057 93 A CA -0.646 51.411 52.037 0.033 0.000 0.674 93 A CB 0.928 19.940 19.000 0.020 0.000 1.278 93 A HN 0.015 nan 8.150 nan 0.000 0.416 94 I N -0.516 120.071 120.570 0.028 0.000 4.317 94 I HA 0.991 5.161 4.170 0.000 0.000 0.222 94 I C 0.459 176.586 176.117 0.017 0.000 1.154 94 I CA -0.532 60.783 61.300 0.025 0.000 1.457 94 I CB 0.794 38.808 38.000 0.023 0.000 1.384 94 I HN 1.257 nan 8.210 nan 0.000 0.453 95 V N 0.000 119.923 119.914 0.014 0.000 2.409 95 V HA 0.000 4.120 4.120 0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556