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 1wd1_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVKFKYKGE EKEVDTSKIK KVWRVGKMVS FTYDDNGKTG RGAVSEKDAP DATA SEQUENCE KELLDMLARA EREK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.073 176.094 -0.035 0.000 1.182 2 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 2 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 3 K N 0.399 120.780 120.400 -0.032 0.000 2.352 3 K HA 0.793 5.112 4.320 -0.002 0.000 0.240 3 K C -0.706 175.875 176.600 -0.031 0.000 1.017 3 K CA -0.591 55.671 56.287 -0.042 0.000 0.851 3 K CB 2.417 34.896 32.500 -0.035 0.000 1.261 3 K HN 0.002 nan 8.250 nan 0.000 0.451 4 V N 1.686 121.573 119.914 -0.044 0.000 2.530 4 V HA 0.202 4.320 4.120 -0.002 0.000 0.282 4 V C -0.216 175.979 176.094 0.169 0.000 1.048 4 V CA -0.382 61.925 62.300 0.011 0.000 0.997 4 V CB 0.668 32.419 31.823 -0.119 0.000 0.987 4 V HN 0.530 nan 8.190 nan 0.000 0.477 5 K N 4.745 125.254 120.400 0.182 0.000 2.235 5 K HA 0.701 5.019 4.320 -0.002 0.000 0.266 5 K C -0.929 175.842 176.600 0.286 0.000 0.980 5 K CA -0.286 56.083 56.287 0.137 0.000 0.849 5 K CB 1.275 33.804 32.500 0.049 0.000 1.098 5 K HN 0.621 nan 8.250 nan 0.000 0.445 6 F N -0.500 119.485 119.950 0.057 0.000 2.869 6 F HA 0.581 5.108 4.527 -0.001 0.000 0.325 6 F C -1.293 174.556 175.800 0.081 0.000 1.184 6 F CA -1.457 56.593 58.000 0.083 0.000 0.951 6 F CB 0.910 39.995 39.000 0.140 0.000 1.421 6 F HN 0.047 nan 8.300 nan 0.000 0.501 7 K N 0.301 120.829 120.400 0.214 0.000 2.345 7 K HA 0.494 4.812 4.320 -0.002 0.000 0.255 7 K C -2.318 174.438 176.600 0.259 0.000 0.934 7 K CA -0.736 55.602 56.287 0.085 0.000 0.801 7 K CB 2.555 35.082 32.500 0.046 0.000 1.137 7 K HN 0.728 nan 8.250 nan 0.000 0.424 8 Y N 1.858 122.198 120.300 0.066 0.000 2.354 8 Y HA 0.148 4.696 4.550 -0.003 0.000 0.330 8 Y C -0.604 175.334 175.900 0.064 0.000 1.011 8 Y CA -0.742 57.443 58.100 0.141 0.000 1.099 8 Y CB 1.319 39.949 38.460 0.282 0.000 1.179 8 Y HN 0.651 nan 8.280 nan 0.000 0.442 9 K N 4.571 124.632 120.400 -0.565 0.000 3.278 9 K HA -0.211 4.108 4.320 -0.002 0.000 0.270 9 K C 0.712 177.260 176.600 -0.088 0.000 0.955 9 K CA 1.162 57.283 56.287 -0.277 0.000 0.723 9 K CB -1.415 31.000 32.500 -0.142 0.000 1.382 9 K HN 1.295 nan 8.250 nan 0.000 0.461 10 G N 0.072 108.823 108.800 -0.082 0.000 2.160 10 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.244 10 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.244 10 G C -0.350 174.537 174.900 -0.022 0.000 1.022 10 G CA 0.731 45.806 45.100 -0.041 0.000 0.741 10 G HN 0.680 nan 8.290 nan 0.000 0.508 11 E N -1.194 118.996 120.200 -0.017 0.000 2.390 11 E HA 0.605 4.954 4.350 -0.002 0.000 0.280 11 E C -1.165 175.389 176.600 -0.076 0.000 0.992 11 E CA -1.249 55.133 56.400 -0.029 0.000 0.790 11 E CB 1.271 30.965 29.700 -0.010 0.000 1.248 11 E HN -0.010 nan 8.360 nan 0.000 0.447 12 E N 1.358 121.494 120.200 -0.106 0.000 2.313 12 E HA 0.392 4.740 4.350 -0.002 0.000 0.272 12 E C -0.685 175.751 176.600 -0.273 0.000 1.038 12 E CA -0.294 55.999 56.400 -0.179 0.000 0.863 12 E CB 1.477 31.110 29.700 -0.113 0.000 1.060 12 E HN 0.380 nan 8.360 nan 0.000 0.402 13 K N 1.609 121.707 120.400 -0.502 0.000 2.556 13 K HA 0.488 4.807 4.320 -0.002 0.000 0.274 13 K C -0.778 175.525 176.600 -0.494 0.000 0.966 13 K CA -0.756 55.185 56.287 -0.577 0.000 0.865 13 K CB 2.129 34.021 32.500 -1.013 0.000 1.444 13 K HN 0.313 nan 8.250 nan 0.000 0.433 14 E N 1.137 121.201 120.200 -0.227 0.000 2.290 14 E HA 0.475 4.824 4.350 -0.002 0.000 0.274 14 E C -1.385 175.197 176.600 -0.031 0.000 0.889 14 E CA -0.964 55.395 56.400 -0.069 0.000 0.760 14 E CB 2.748 32.413 29.700 -0.058 0.000 1.206 14 E HN 0.165 nan 8.360 nan 0.000 0.419 15 V N 1.831 121.740 119.914 -0.007 0.000 2.841 15 V HA 0.251 4.370 4.120 -0.002 0.000 0.310 15 V C -0.687 175.341 176.094 -0.111 0.000 1.090 15 V CA -1.072 61.161 62.300 -0.112 0.000 0.930 15 V CB 2.288 33.910 31.823 -0.334 0.000 1.014 15 V HN 0.664 nan 8.190 nan 0.000 0.425 16 D N 2.117 122.465 120.400 -0.087 0.000 2.304 16 D HA 0.165 4.804 4.640 -0.002 0.000 0.250 16 D C 1.246 177.482 176.300 -0.106 0.000 1.107 16 D CA 0.409 54.364 54.000 -0.075 0.000 0.885 16 D CB 2.212 42.988 40.800 -0.040 0.000 1.192 16 D HN 0.853 nan 8.370 nan 0.000 0.436 17 T N -0.800 113.683 114.554 -0.118 0.000 2.721 17 T HA -0.267 4.081 4.350 -0.002 0.000 0.268 17 T C 1.937 176.578 174.700 -0.097 0.000 1.038 17 T CA 1.759 63.773 62.100 -0.143 0.000 1.145 17 T CB -0.378 68.416 68.868 -0.124 0.000 0.858 17 T HN 0.408 nan 8.240 nan 0.000 0.459 18 S N 1.795 117.460 115.700 -0.058 0.000 2.462 18 S HA -0.112 4.357 4.470 -0.002 0.000 0.243 18 S C 1.830 176.422 174.600 -0.013 0.000 1.003 18 S CA 0.908 59.090 58.200 -0.031 0.000 0.970 18 S CB -0.613 62.576 63.200 -0.018 0.000 0.762 18 S HN 0.661 nan 8.310 nan 0.000 0.510 19 K N 0.219 120.610 120.400 -0.014 0.000 2.459 19 K HA 0.212 4.531 4.320 -0.002 0.000 0.193 19 K C -0.035 176.609 176.600 0.074 0.000 1.030 19 K CA -0.041 56.273 56.287 0.045 0.000 1.026 19 K CB -0.039 32.509 32.500 0.079 0.000 0.809 19 K HN 0.386 nan 8.250 nan 0.000 0.504 20 I N 2.084 122.650 120.570 -0.007 0.000 2.634 20 I HA -0.036 4.132 4.170 -0.002 0.000 0.284 20 I C 1.274 177.427 176.117 0.059 0.000 1.124 20 I CA 0.590 61.897 61.300 0.011 0.000 1.417 20 I CB 1.041 38.956 38.000 -0.142 0.000 1.396 20 I HN 0.074 nan 8.210 nan 0.000 0.571 21 K N 4.100 124.567 120.400 0.113 0.000 2.157 21 K HA 0.159 4.478 4.320 -0.002 0.000 0.207 21 K C 0.454 177.125 176.600 0.117 0.000 1.030 21 K CA 0.266 56.613 56.287 0.100 0.000 0.965 21 K CB 0.386 32.950 32.500 0.107 0.000 0.877 21 K HN 0.358 nan 8.250 nan 0.000 0.460 22 K N 1.078 121.591 120.400 0.188 0.000 2.469 22 K HA 0.398 4.716 4.320 -0.002 0.000 0.254 22 K C -1.728 175.079 176.600 0.345 0.000 0.939 22 K CA -0.599 55.841 56.287 0.255 0.000 0.812 22 K CB 2.340 35.011 32.500 0.285 0.000 1.301 22 K HN -0.126 nan 8.250 nan 0.000 0.433 23 V N 2.522 122.635 119.914 0.331 0.000 2.925 23 V HA 0.721 4.839 4.120 -0.002 0.000 0.311 23 V C -1.379 174.939 176.094 0.375 0.000 1.104 23 V CA -0.774 61.661 62.300 0.225 0.000 0.954 23 V CB 1.332 33.204 31.823 0.082 0.000 1.022 23 V HN 1.018 nan 8.190 nan 0.000 0.427 24 W N 1.882 123.226 121.300 0.073 0.000 2.989 24 W HA 0.795 5.455 4.660 -0.001 0.000 0.344 24 W C -1.305 175.241 176.519 0.045 0.000 1.233 24 W CA -1.024 56.348 57.345 0.045 0.000 1.187 24 W CB 1.410 30.889 29.460 0.032 0.000 1.443 24 W HN 0.627 nan 8.180 nan 0.000 0.573 25 R N 1.241 121.873 120.500 0.220 0.000 2.532 25 R HA 0.733 5.071 4.340 -0.002 0.000 0.295 25 R C -1.716 174.684 176.300 0.167 0.000 0.968 25 R CA -0.763 55.387 56.100 0.084 0.000 0.916 25 R CB 1.841 32.194 30.300 0.088 0.000 1.124 25 R HN 0.588 nan 8.270 nan 0.000 0.463 26 V N 4.879 124.831 119.914 0.064 0.000 2.443 26 V HA 0.380 4.498 4.120 -0.002 0.000 0.272 26 V C 0.749 176.872 176.094 0.048 0.000 1.002 26 V CA 0.090 62.449 62.300 0.099 0.000 0.840 26 V CB 0.478 32.361 31.823 0.100 0.000 1.042 26 V HN 1.193 nan 8.190 nan 0.000 0.446 27 G N 4.596 113.427 108.800 0.051 0.000 2.561 27 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.289 27 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.289 27 G C 0.693 175.606 174.900 0.022 0.000 1.169 27 G CA 0.685 45.804 45.100 0.033 0.000 0.980 27 G HN 0.572 nan 8.290 nan 0.000 0.550 28 K N 0.255 120.663 120.400 0.013 0.000 2.404 28 K HA 0.288 4.607 4.320 -0.002 0.000 0.194 28 K C 1.350 177.948 176.600 -0.003 0.000 1.023 28 K CA 0.011 56.302 56.287 0.007 0.000 1.094 28 K CB 0.214 32.718 32.500 0.008 0.000 0.841 28 K HN 0.478 nan 8.250 nan 0.000 0.523 29 M N 1.920 121.513 119.600 -0.012 0.000 2.216 29 M HA 0.131 4.609 4.480 -0.002 0.000 0.356 29 M C -0.907 175.344 176.300 -0.081 0.000 1.205 29 M CA -0.222 55.055 55.300 -0.038 0.000 1.122 29 M CB 1.099 33.671 32.600 -0.047 0.000 1.571 29 M HN -0.274 nan 8.290 nan 0.000 0.464 30 V N 4.518 124.382 119.914 -0.085 0.000 2.333 30 V HA 0.297 4.416 4.120 -0.002 0.000 0.274 30 V C 0.051 176.020 176.094 -0.207 0.000 1.028 30 V CA -0.301 61.928 62.300 -0.117 0.000 0.851 30 V CB 1.064 32.867 31.823 -0.033 0.000 1.000 30 V HN 0.946 nan 8.190 nan 0.000 0.456 31 S N 5.213 120.588 115.700 -0.541 0.000 2.638 31 S HA 0.970 5.438 4.470 -0.002 0.000 0.298 31 S C -0.845 173.139 174.600 -1.026 0.000 1.111 31 S CA -0.432 57.213 58.200 -0.925 0.000 1.027 31 S CB 1.188 63.610 63.200 -1.297 0.000 1.064 31 S HN 0.707 nan 8.310 nan 0.000 0.525 32 F N -0.861 118.567 119.950 -0.870 0.000 2.842 32 F HA 0.607 5.132 4.527 -0.003 0.000 0.319 32 F C -0.676 175.042 175.800 -0.138 0.000 1.159 32 F CA -0.910 56.791 58.000 -0.497 0.000 0.902 32 F CB 0.762 39.590 39.000 -0.287 0.000 1.311 32 F HN 0.569 nan 8.300 nan 0.000 0.453 33 T N -0.560 114.205 114.554 0.352 0.000 2.940 33 T HA 0.849 5.198 4.350 -0.002 0.000 0.288 33 T C -1.359 173.580 174.700 0.398 0.000 1.033 33 T CA -0.632 61.628 62.100 0.266 0.000 1.033 33 T CB 2.085 71.069 68.868 0.194 0.000 1.079 33 T HN 1.530 nan 8.240 nan 0.000 0.496 34 Y N -1.137 119.252 120.300 0.147 0.000 2.552 34 Y HA 0.633 5.182 4.550 -0.001 0.000 0.337 34 Y C -1.120 174.817 175.900 0.063 0.000 1.094 34 Y CA -1.524 56.635 58.100 0.097 0.000 1.028 34 Y CB 0.740 39.267 38.460 0.111 0.000 1.321 34 Y HN 0.704 nan 8.280 nan 0.000 0.456 35 D N 1.875 122.393 120.400 0.198 0.000 2.383 35 D HA 0.161 4.800 4.640 -0.002 0.000 0.252 35 D C -0.854 175.536 176.300 0.150 0.000 1.166 35 D CA 0.572 54.629 54.000 0.096 0.000 0.879 35 D CB 0.944 41.797 40.800 0.088 0.000 1.164 35 D HN 0.727 nan 8.370 nan 0.000 0.462 36 D N 2.990 123.410 120.400 0.034 0.000 2.502 36 D HA 0.192 4.831 4.640 -0.002 0.000 0.301 36 D C -0.691 175.631 176.300 0.037 0.000 1.202 36 D CA -0.566 53.477 54.000 0.072 0.000 0.878 36 D CB -1.306 39.495 40.800 0.002 0.000 1.062 36 D HN 0.657 nan 8.370 nan 0.000 0.499 37 N N 1.230 119.958 118.700 0.045 0.000 2.818 37 N HA -0.199 4.539 4.740 -0.002 0.000 0.250 37 N C 0.965 176.484 175.510 0.015 0.000 1.108 37 N CA 0.371 53.439 53.050 0.029 0.000 0.745 37 N CB -0.993 37.510 38.487 0.027 0.000 1.104 37 N HN 0.598 nan 8.380 nan 0.000 0.557 38 G N -0.579 108.227 108.800 0.010 0.000 2.279 38 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.223 38 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.223 38 G C 0.144 175.037 174.900 -0.013 0.000 1.015 38 G CA 0.503 45.604 45.100 0.002 0.000 0.621 38 G HN 0.381 nan 8.290 nan 0.000 0.506 39 K N 1.617 122.005 120.400 -0.020 0.000 2.202 39 K HA 0.627 4.946 4.320 -0.002 0.000 0.264 39 K C -0.128 176.419 176.600 -0.088 0.000 1.010 39 K CA 0.462 56.723 56.287 -0.044 0.000 0.940 39 K CB 0.686 33.163 32.500 -0.037 0.000 0.983 39 K HN 0.056 nan 8.250 nan 0.000 0.475 40 T N 2.693 117.177 114.554 -0.117 0.000 2.853 40 T HA 0.409 4.758 4.350 -0.002 0.000 0.317 40 T C 0.011 174.515 174.700 -0.327 0.000 1.059 40 T CA -0.658 61.333 62.100 -0.182 0.000 0.954 40 T CB 0.971 69.775 68.868 -0.106 0.000 0.994 40 T HN 0.688 nan 8.240 nan 0.000 0.479 41 G N 2.544 110.934 108.800 -0.683 0.000 2.599 41 G HA2 0.550 4.508 3.960 -0.002 0.000 0.264 41 G HA3 0.550 4.508 3.960 -0.002 0.000 0.264 41 G C -0.408 174.021 174.900 -0.786 0.000 1.200 41 G CA -0.639 43.838 45.100 -1.038 0.000 0.896 41 G HN 0.580 nan 8.290 nan 0.000 0.536 42 R N -0.803 119.359 120.500 -0.562 0.000 2.628 42 R HA 0.608 4.947 4.340 -0.002 0.000 0.288 42 R C -0.319 175.632 176.300 -0.582 0.000 0.980 42 R CA -0.464 55.365 56.100 -0.452 0.000 0.891 42 R CB 2.381 32.428 30.300 -0.421 0.000 1.188 42 R HN 0.792 nan 8.270 nan 0.000 0.450 43 G N 0.495 108.720 108.800 -0.959 0.000 2.704 43 G HA2 0.736 4.695 3.960 -0.002 0.000 0.293 43 G HA3 0.736 4.695 3.960 -0.002 0.000 0.293 43 G C -1.868 171.912 174.900 -1.867 0.000 1.421 43 G CA -0.468 43.768 45.100 -1.441 0.000 0.870 43 G HN 0.648 nan 8.290 nan 0.000 0.492 44 A N -0.504 121.786 122.820 -0.884 0.000 2.520 44 A HA 0.909 5.227 4.320 -0.002 0.000 0.298 44 A C -1.423 176.119 177.584 -0.070 0.000 1.051 44 A CA -0.639 51.102 52.037 -0.492 0.000 0.690 44 A CB 2.051 20.896 19.000 -0.259 0.000 1.281 44 A HN 2.064 nan 8.150 nan 0.000 0.402 45 V N 1.434 121.365 119.914 0.029 0.000 3.147 45 V HA 0.743 4.861 4.120 -0.002 0.000 0.306 45 V C 0.065 176.186 176.094 0.044 0.000 1.209 45 V CA 0.057 62.419 62.300 0.103 0.000 1.023 45 V CB 2.565 34.495 31.823 0.177 0.000 1.059 45 V HN 1.683 nan 8.190 nan 0.000 0.435 46 S N 2.773 118.497 115.700 0.040 0.000 2.585 46 S HA 0.215 4.683 4.470 -0.002 0.000 0.273 46 S C 0.990 175.599 174.600 0.016 0.000 1.339 46 S CA 0.273 58.484 58.200 0.019 0.000 1.028 46 S CB 0.958 64.171 63.200 0.021 0.000 0.906 46 S HN 0.997 nan 8.310 nan 0.000 0.528 47 E N 1.548 121.752 120.200 0.006 0.000 2.204 47 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 47 E C 1.712 178.315 176.600 0.005 0.000 0.989 47 E CA 1.091 57.493 56.400 0.003 0.000 0.824 47 E CB -0.304 29.396 29.700 0.000 0.000 0.756 47 E HN 0.863 nan 8.360 nan 0.000 0.477 48 K N 0.827 121.232 120.400 0.008 0.000 2.148 48 K HA -0.129 4.189 4.320 -0.002 0.000 0.204 48 K C 0.672 177.278 176.600 0.010 0.000 1.050 48 K CA 1.560 57.852 56.287 0.008 0.000 0.942 48 K CB 0.100 32.605 32.500 0.008 0.000 0.724 48 K HN -0.028 nan 8.250 nan 0.000 0.446 49 D N 1.072 121.483 120.400 0.018 0.000 2.349 49 D HA 0.166 4.804 4.640 -0.002 0.000 0.214 49 D C -0.157 176.156 176.300 0.021 0.000 1.063 49 D CA 0.128 54.142 54.000 0.023 0.000 0.847 49 D CB 0.715 41.539 40.800 0.039 0.000 0.933 49 D HN 0.358 nan 8.370 nan 0.000 0.513 50 A N 2.257 125.084 122.820 0.011 0.000 2.363 50 A HA 0.467 4.785 4.320 -0.002 0.000 0.270 50 A C -2.195 175.378 177.584 -0.018 0.000 1.121 50 A CA -0.980 51.054 52.037 -0.006 0.000 0.800 50 A CB 0.347 19.340 19.000 -0.012 0.000 1.052 50 A HN -0.084 nan 8.150 nan 0.000 0.493 51 P HA 0.189 nan 4.420 nan 0.000 0.282 51 P C 0.483 177.759 177.300 -0.040 0.000 1.249 51 P CA -0.518 62.561 63.100 -0.035 0.000 0.806 51 P CB 1.356 33.030 31.700 -0.044 0.000 0.984 52 K N 1.239 121.621 120.400 -0.030 0.000 2.005 52 K HA -0.323 3.996 4.320 -0.002 0.000 0.229 52 K C 1.811 178.389 176.600 -0.035 0.000 1.050 52 K CA 2.572 58.843 56.287 -0.027 0.000 0.994 52 K CB -0.510 31.977 32.500 -0.021 0.000 0.736 52 K HN 0.487 nan 8.250 nan 0.000 0.448 53 E N 0.867 121.044 120.200 -0.039 0.000 2.132 53 E HA -0.270 4.079 4.350 -0.002 0.000 0.218 53 E C 1.844 178.410 176.600 -0.057 0.000 1.058 53 E CA 2.147 58.520 56.400 -0.046 0.000 0.882 53 E CB -0.660 29.008 29.700 -0.054 0.000 0.774 53 E HN 0.328 nan 8.360 nan 0.000 0.467 54 L N -0.005 121.169 121.223 -0.081 0.000 2.042 54 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 54 L C 2.433 179.261 176.870 -0.070 0.000 1.076 54 L CA 1.813 56.588 54.840 -0.108 0.000 0.749 54 L CB -0.556 41.409 42.059 -0.158 0.000 0.893 54 L HN 0.352 nan 8.230 nan 0.000 0.432 55 L N -0.765 120.428 121.223 -0.050 0.000 2.079 55 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 55 L C 2.179 179.037 176.870 -0.019 0.000 1.081 55 L CA 1.383 56.205 54.840 -0.029 0.000 0.752 55 L CB -0.759 41.287 42.059 -0.022 0.000 0.896 55 L HN 0.339 nan 8.230 nan 0.000 0.433 56 D N -0.415 119.971 120.400 -0.023 0.000 2.144 56 D HA -0.162 4.477 4.640 -0.002 0.000 0.200 56 D C 2.290 178.583 176.300 -0.011 0.000 0.978 56 D CA 1.246 55.237 54.000 -0.015 0.000 0.833 56 D CB -0.004 40.785 40.800 -0.018 0.000 0.961 56 D HN 0.318 nan 8.370 nan 0.000 0.470 57 M N -0.222 119.365 119.600 -0.021 0.000 2.200 57 M HA -0.077 4.401 4.480 -0.002 0.000 0.265 57 M C 2.113 178.418 176.300 0.008 0.000 1.066 57 M CA 0.580 55.874 55.300 -0.011 0.000 1.127 57 M CB -0.066 32.517 32.600 -0.029 0.000 1.379 57 M HN 0.004 nan 8.290 nan 0.000 0.420 58 L N 0.778 122.004 121.223 0.004 0.000 2.042 58 L HA -0.123 4.215 4.340 -0.002 0.000 0.210 58 L C 2.494 179.385 176.870 0.035 0.000 1.076 58 L CA 2.123 56.980 54.840 0.028 0.000 0.749 58 L CB -0.783 41.285 42.059 0.015 0.000 0.893 58 L HN 0.196 nan 8.230 nan 0.000 0.432 59 A N 0.646 123.478 122.820 0.020 0.000 1.851 59 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 59 A C 2.431 180.029 177.584 0.023 0.000 1.195 59 A CA 2.177 54.226 52.037 0.021 0.000 0.622 59 A CB -0.867 18.140 19.000 0.011 0.000 0.831 59 A HN 0.643 nan 8.150 nan 0.000 0.444 60 R N -0.015 120.496 120.500 0.018 0.000 2.122 60 R HA -0.166 4.172 4.340 -0.002 0.000 0.236 60 R C 2.200 178.518 176.300 0.029 0.000 1.129 60 R CA 2.235 58.346 56.100 0.019 0.000 0.925 60 R CB -1.171 29.137 30.300 0.014 0.000 0.850 60 R HN 0.366 nan 8.270 nan 0.000 0.431 61 A N 1.312 124.156 122.820 0.039 0.000 1.915 61 A HA -0.280 4.039 4.320 -0.002 0.000 0.220 61 A C 2.134 179.751 177.584 0.054 0.000 1.198 61 A CA 2.213 54.282 52.037 0.054 0.000 0.647 61 A CB -0.670 18.380 19.000 0.083 0.000 0.825 61 A HN 0.717 nan 8.150 nan 0.000 0.456 62 E N -1.246 118.987 120.200 0.056 0.000 2.031 62 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 62 E C 2.278 178.899 176.600 0.034 0.000 0.994 62 E CA 1.286 57.717 56.400 0.051 0.000 0.800 62 E CB -0.240 29.491 29.700 0.052 0.000 0.752 62 E HN 0.569 nan 8.360 nan 0.000 0.447 63 R N 1.882 122.398 120.500 0.028 0.000 2.112 63 R HA -0.158 4.180 4.340 -0.002 0.000 0.242 63 R C 1.023 177.334 176.300 0.018 0.000 1.137 63 R CA 1.532 57.644 56.100 0.020 0.000 0.944 63 R CB -0.469 29.841 30.300 0.017 0.000 0.857 63 R HN 0.017 nan 8.270 nan 0.000 0.435 64 E N 0.805 121.018 120.200 0.020 0.000 3.570 64 E HA 0.140 4.488 4.350 -0.002 0.000 0.298 64 E C -0.112 176.499 176.600 0.018 0.000 1.489 64 E CA -0.097 56.313 56.400 0.017 0.000 1.457 64 E CB -0.059 29.652 29.700 0.018 0.000 1.247 64 E HN 0.335 nan 8.360 nan 0.000 0.778 65 K N 0.000 120.409 120.400 0.014 0.000 2.780 65 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 65 K CA 0.000 56.293 56.287 0.010 0.000 0.838 65 K CB 0.000 32.509 32.500 0.015 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543