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 1azq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 V N 2.779 122.665 119.914 -0.046 0.000 2.378 2 V HA 0.250 nan 4.120 nan 0.000 0.288 2 V C -1.507 174.546 176.094 -0.069 0.000 1.016 2 V CA -0.515 61.751 62.300 -0.055 0.000 0.840 2 V CB 0.283 32.068 31.823 -0.064 0.000 0.994 2 V HN 0.160 8.370 8.190 -0.050 -0.050 0.431 3 K N 6.549 126.916 120.400 -0.056 0.000 2.201 3 K HA 0.460 nan 4.320 nan 0.000 0.278 3 K C -0.872 175.698 176.600 -0.050 0.000 1.027 3 K CA -1.187 55.069 56.287 -0.051 0.000 0.909 3 K CB 0.773 33.254 32.500 -0.031 0.000 1.062 3 K HN 0.215 8.438 8.250 -0.045 0.000 0.465 4 V N 6.827 126.709 119.914 -0.053 0.000 2.370 4 V HA 0.162 nan 4.120 nan 0.000 0.283 4 V C -1.109 175.088 176.094 0.171 0.000 1.023 4 V CA -1.256 61.029 62.300 -0.025 0.000 0.857 4 V CB 1.918 33.600 31.823 -0.234 0.000 0.985 4 V HN 1.029 9.069 8.190 -0.066 0.111 0.443 5 K N 8.009 128.514 120.400 0.175 0.000 2.156 5 K HA 0.751 nan 4.320 nan 0.000 0.271 5 K C -0.975 175.839 176.600 0.357 0.000 0.995 5 K CA -0.440 55.956 56.287 0.181 0.000 0.890 5 K CB 1.722 34.260 32.500 0.064 0.000 1.073 5 K HN 0.288 8.603 8.250 0.108 0.000 0.454 6 F N -1.334 118.648 119.950 0.054 0.000 2.719 6 F HA 0.340 nan 4.527 nan 0.000 0.309 6 F C -2.553 173.301 175.800 0.092 0.000 1.138 6 F CA -2.521 55.531 58.000 0.088 0.000 0.943 6 F CB 2.304 41.394 39.000 0.150 0.000 1.304 6 F HN 0.711 8.767 8.300 -0.218 0.112 0.445 7 K N 0.798 121.306 120.400 0.179 0.000 2.265 7 K HA 0.431 nan 4.320 nan 0.000 0.267 7 K C -1.613 175.131 176.600 0.239 0.000 0.994 7 K CA -1.046 55.294 56.287 0.088 0.000 0.860 7 K CB 2.006 34.542 32.500 0.059 0.000 1.099 7 K HN 0.288 8.706 8.250 0.280 0.000 0.448 8 Y N 6.780 127.107 120.300 0.046 0.000 2.346 8 Y HA 0.075 nan 4.550 nan 0.000 0.332 8 Y C -1.211 174.713 175.900 0.041 0.000 0.985 8 Y CA -0.341 57.819 58.100 0.100 0.000 1.112 8 Y CB 2.829 41.415 38.460 0.210 0.000 1.170 8 Y HN 0.908 9.268 8.280 0.132 0.000 0.447 9 K N 6.862 127.048 120.400 -0.357 0.000 3.096 9 K HA -0.384 nan 4.320 nan 0.000 0.266 9 K C -0.040 176.507 176.600 -0.088 0.000 1.043 9 K CA 0.379 56.522 56.287 -0.240 0.000 0.758 9 K CB -2.209 30.175 32.500 -0.192 0.000 1.260 9 K HN 0.984 8.919 8.250 -0.526 0.000 0.481 10 G N -4.631 104.131 108.800 -0.063 0.000 2.353 10 G HA2 -0.435 nan 3.960 nan 0.000 0.258 10 G HA3 -0.435 nan 3.960 nan 0.000 0.258 10 G C -0.936 173.954 174.900 -0.017 0.000 1.013 10 G CA 0.009 45.090 45.100 -0.031 0.000 0.622 10 G HN 0.107 8.346 8.290 -0.077 0.005 0.535 11 E N 2.201 122.395 120.200 -0.010 0.000 2.313 11 E HA 0.052 nan 4.350 nan 0.000 0.276 11 E C -1.570 174.997 176.600 -0.054 0.000 1.031 11 E CA -0.804 55.585 56.400 -0.019 0.000 0.857 11 E CB 1.590 31.288 29.700 -0.003 0.000 1.040 11 E HN -0.570 7.677 8.360 -0.002 0.112 0.408 12 E N 5.869 126.022 120.200 -0.077 0.000 2.259 12 E HA 0.234 nan 4.350 nan 0.000 0.281 12 E C -1.010 175.461 176.600 -0.216 0.000 1.027 12 E CA -0.713 55.611 56.400 -0.126 0.000 0.838 12 E CB 0.597 30.251 29.700 -0.076 0.000 1.066 12 E HN 0.201 8.528 8.360 -0.057 0.000 0.401 13 K N 5.347 125.486 120.400 -0.436 0.000 2.395 13 K HA 0.371 nan 4.320 nan 0.000 0.245 13 K C -2.227 174.082 176.600 -0.483 0.000 1.017 13 K CA -2.619 53.332 56.287 -0.559 0.000 0.852 13 K CB 3.999 35.897 32.500 -1.004 0.000 1.311 13 K HN 1.010 8.858 8.250 -0.493 0.107 0.452 14 E N -0.343 119.693 120.200 -0.274 0.000 2.290 14 E HA 0.560 nan 4.350 nan 0.000 0.274 14 E C -2.172 174.400 176.600 -0.048 0.000 0.889 14 E CA -0.975 55.373 56.400 -0.087 0.000 0.760 14 E CB 2.567 32.228 29.700 -0.064 0.000 1.206 14 E HN -0.038 8.176 8.360 -0.245 0.000 0.419 15 V N 5.076 124.996 119.914 0.010 0.000 2.971 15 V HA 0.396 nan 4.120 nan 0.000 0.309 15 V C -2.747 173.281 176.094 -0.111 0.000 1.130 15 V CA -1.540 60.699 62.300 -0.102 0.000 0.964 15 V CB 4.105 35.748 31.823 -0.299 0.000 1.029 15 V HN 0.929 9.162 8.190 0.071 0.000 0.427 16 D N 4.650 124.990 120.400 -0.099 0.000 2.304 16 D HA 0.299 nan 4.640 nan 0.000 0.250 16 D C 1.323 177.554 176.300 -0.115 0.000 1.107 16 D CA 0.302 54.250 54.000 -0.086 0.000 0.885 16 D CB 2.573 43.344 40.800 -0.048 0.000 1.192 16 D HN 0.038 8.357 8.370 -0.084 0.000 0.436 17 T N 2.709 117.185 114.554 -0.129 0.000 2.946 17 T HA -0.243 nan 4.350 nan 0.000 0.271 17 T C 2.214 176.861 174.700 -0.087 0.000 1.104 17 T CA 2.974 64.984 62.100 -0.150 0.000 1.114 17 T CB -0.555 68.228 68.868 -0.141 0.000 0.867 17 T HN 0.468 8.639 8.240 -0.115 0.000 0.513 18 S N 0.458 116.126 115.700 -0.053 0.000 2.481 18 S HA -0.105 nan 4.470 nan 0.000 0.231 18 S C 1.368 175.970 174.600 0.003 0.000 0.996 18 S CA 2.471 60.658 58.200 -0.022 0.000 0.942 18 S CB -0.037 63.154 63.200 -0.015 0.000 0.768 18 S HN -0.347 8.147 8.310 -0.056 -0.218 0.520 19 K N -0.359 120.047 120.400 0.010 0.000 2.367 19 K HA 0.164 nan 4.320 nan 0.000 0.194 19 K C -1.266 175.403 176.600 0.115 0.000 1.027 19 K CA -0.968 55.359 56.287 0.068 0.000 1.075 19 K CB 0.832 33.386 32.500 0.089 0.000 0.845 19 K HN -0.358 7.719 8.250 -0.020 0.161 0.529 20 I N 1.445 122.047 120.570 0.053 0.000 2.505 20 I HA -0.252 nan 4.170 nan 0.000 0.287 20 I C 0.024 176.197 176.117 0.092 0.000 1.104 20 I CA 1.159 62.506 61.300 0.079 0.000 1.387 20 I CB -0.459 37.488 38.000 -0.088 0.000 1.404 20 I HN -0.641 7.385 8.210 -0.009 0.179 0.528 21 K N 8.451 128.936 120.400 0.142 0.000 2.067 21 K HA -0.089 nan 4.320 nan 0.000 0.203 21 K C -0.351 176.329 176.600 0.134 0.000 1.048 21 K CA 1.627 57.984 56.287 0.117 0.000 0.954 21 K CB 0.807 33.373 32.500 0.110 0.000 0.737 21 K HN 0.585 8.842 8.250 0.197 0.111 0.444 22 K N -1.150 119.371 120.400 0.202 0.000 2.469 22 K HA 0.166 nan 4.320 nan 0.000 0.254 22 K C -2.763 174.032 176.600 0.325 0.000 0.939 22 K CA -0.572 55.877 56.287 0.269 0.000 0.812 22 K CB 3.084 35.783 32.500 0.332 0.000 1.301 22 K HN -0.788 7.601 8.250 0.231 0.000 0.433 23 V N 0.496 120.601 119.914 0.317 0.000 2.841 23 V HA 0.696 nan 4.120 nan 0.000 0.310 23 V C -1.308 175.002 176.094 0.359 0.000 1.090 23 V CA -1.953 60.468 62.300 0.203 0.000 0.930 23 V CB 1.937 33.802 31.823 0.071 0.000 1.014 23 V HN 0.223 8.590 8.190 0.295 0.000 0.425 24 W N 3.656 124.995 121.300 0.064 0.000 3.146 24 W HA 0.410 nan 4.660 nan 0.000 0.319 24 W C -2.789 173.754 176.519 0.040 0.000 1.258 24 W CA -1.122 56.246 57.345 0.038 0.000 1.189 24 W CB 2.303 31.777 29.460 0.024 0.000 1.412 24 W HN 0.852 8.878 8.180 -0.256 0.000 0.567 25 R N 0.951 121.576 120.500 0.210 0.000 2.407 25 R HA 0.617 nan 4.340 nan 0.000 0.303 25 R C -0.703 175.701 176.300 0.173 0.000 0.981 25 R CA -0.755 55.407 56.100 0.103 0.000 0.905 25 R CB 1.775 32.125 30.300 0.083 0.000 1.099 25 R HN 0.193 8.637 8.270 0.289 0.000 0.459 26 V N 7.921 127.896 119.914 0.102 0.000 2.454 26 V HA 0.292 nan 4.120 nan 0.000 0.267 26 V C -0.339 175.794 176.094 0.065 0.000 0.993 26 V CA -0.674 61.700 62.300 0.123 0.000 0.836 26 V CB -0.312 31.597 31.823 0.143 0.000 1.055 26 V HN 0.861 8.969 8.190 0.036 0.103 0.452 27 G N 7.450 116.285 108.800 0.059 0.000 2.536 27 G HA2 -0.441 nan 3.960 nan 0.000 0.280 27 G HA3 -0.441 nan 3.960 nan 0.000 0.280 27 G C -0.340 174.579 174.900 0.030 0.000 1.152 27 G CA 1.302 46.426 45.100 0.040 0.000 0.970 27 G HN 0.037 8.369 8.290 0.069 0.000 0.549 28 K N 3.407 123.820 120.400 0.022 0.000 2.410 28 K HA 0.135 nan 4.320 nan 0.000 0.200 28 K C -1.012 175.594 176.600 0.009 0.000 1.023 28 K CA -1.129 55.167 56.287 0.015 0.000 1.149 28 K CB 0.298 32.806 32.500 0.014 0.000 0.859 28 K HN 0.133 8.396 8.250 0.023 0.000 0.514 29 M N -0.450 119.153 119.600 0.006 0.000 2.363 29 M HA 0.465 nan 4.480 nan 0.000 0.343 29 M C -2.033 174.240 176.300 -0.045 0.000 1.165 29 M CA -0.288 55.004 55.300 -0.014 0.000 1.046 29 M CB 3.003 35.596 32.600 -0.012 0.000 1.648 29 M HN -0.441 7.664 8.290 0.014 0.194 0.452 30 V N 5.785 125.659 119.914 -0.066 0.000 2.334 30 V HA 0.585 nan 4.120 nan 0.000 0.281 30 V C -0.944 175.026 176.094 -0.206 0.000 1.016 30 V CA -1.289 60.947 62.300 -0.105 0.000 0.832 30 V CB 0.069 31.871 31.823 -0.035 0.000 0.999 30 V HN 0.726 8.892 8.190 -0.041 0.000 0.439 31 S N 7.404 122.765 115.700 -0.564 0.000 2.651 31 S HA 0.983 nan 4.470 nan 0.000 0.291 31 S C -1.561 172.385 174.600 -1.090 0.000 1.141 31 S CA -1.098 56.505 58.200 -0.995 0.000 1.027 31 S CB 2.025 64.417 63.200 -1.347 0.000 1.043 31 S HN 0.428 8.346 8.310 -0.655 0.000 0.530 32 F N -4.171 115.205 119.950 -0.956 0.000 2.773 32 F HA 0.704 nan 4.527 nan 0.000 0.314 32 F C -2.446 173.201 175.800 -0.254 0.000 1.160 32 F CA -1.302 56.355 58.000 -0.572 0.000 0.920 32 F CB 2.467 41.270 39.000 -0.328 0.000 1.323 32 F HN 0.561 7.998 8.300 -1.438 0.000 0.457 33 T N -4.073 110.611 114.554 0.217 0.000 2.893 33 T HA 0.815 nan 4.350 nan 0.000 0.291 33 T C -1.801 173.073 174.700 0.290 0.000 1.028 33 T CA -2.162 60.020 62.100 0.135 0.000 0.995 33 T CB 2.444 71.385 68.868 0.121 0.000 1.051 33 T HN 0.276 8.707 8.240 0.317 0.000 0.470 34 Y N -2.782 117.590 120.300 0.120 0.000 2.644 34 Y HA 0.644 nan 4.550 nan 0.000 0.338 34 Y C -2.317 173.627 175.900 0.075 0.000 1.119 34 Y CA -2.690 55.474 58.100 0.106 0.000 1.060 34 Y CB 2.008 40.550 38.460 0.135 0.000 1.294 34 Y HN 0.197 8.124 8.280 -0.415 0.103 0.472 35 D N 0.501 121.046 120.400 0.241 0.000 2.359 35 D HA -0.034 nan 4.640 nan 0.000 0.250 35 D C -0.025 176.401 176.300 0.210 0.000 1.264 35 D CA -0.054 54.027 54.000 0.137 0.000 0.911 35 D CB 0.206 41.076 40.800 0.117 0.000 1.056 35 D HN -0.017 8.529 8.370 0.294 0.000 0.499 36 D N 9.570 130.019 120.400 0.082 0.000 3.060 36 D HA 0.021 nan 4.640 nan 0.000 0.245 36 D C -1.239 175.113 176.300 0.086 0.000 1.274 36 D CA -1.982 52.098 54.000 0.134 0.000 0.864 36 D CB -0.872 39.925 40.800 -0.004 0.000 1.073 36 D HN 0.114 8.461 8.370 -0.037 0.000 0.473 37 N N -1.505 117.248 118.700 0.088 0.000 2.663 37 N HA -0.482 nan 4.740 nan 0.000 0.263 37 N C 0.285 175.818 175.510 0.037 0.000 1.109 37 N CA 0.450 53.536 53.050 0.059 0.000 0.701 37 N CB -0.455 38.067 38.487 0.057 0.000 0.879 37 N HN -0.417 7.975 8.380 0.115 0.057 0.550 38 G N 0.384 109.202 108.800 0.031 0.000 4.365 38 G HA2 -0.497 nan 3.960 nan 0.000 0.214 38 G HA3 -0.497 nan 3.960 nan 0.000 0.214 38 G C -1.684 173.219 174.900 0.005 0.000 1.450 38 G CA 0.198 45.309 45.100 0.018 0.000 0.937 38 G HN 0.599 9.250 8.290 0.038 -0.338 0.625 39 K N 3.948 124.348 120.400 0.001 0.000 2.326 39 K HA 0.075 nan 4.320 nan 0.000 0.275 39 K C -0.532 176.033 176.600 -0.058 0.000 1.018 39 K CA -0.165 56.111 56.287 -0.020 0.000 0.962 39 K CB 0.587 33.079 32.500 -0.013 0.000 0.953 39 K HN -0.533 7.669 8.250 0.010 0.054 0.475 40 T N 3.779 118.282 114.554 -0.084 0.000 2.794 40 T HA 0.154 nan 4.350 nan 0.000 0.296 40 T C 0.377 174.902 174.700 -0.292 0.000 0.949 40 T CA 0.626 62.631 62.100 -0.158 0.000 1.101 40 T CB 0.351 69.160 68.868 -0.098 0.000 0.905 40 T HN 0.257 8.462 8.240 -0.059 0.000 0.516 41 G N 4.706 113.125 108.800 -0.635 0.000 2.502 41 G HA2 0.462 nan 3.960 nan 0.000 0.305 41 G HA3 0.462 nan 3.960 nan 0.000 0.305 41 G C -2.036 172.372 174.900 -0.819 0.000 1.190 41 G CA -1.264 43.258 45.100 -0.963 0.000 0.933 41 G HN 0.699 8.465 8.290 -0.698 0.105 0.503 42 R N -1.143 118.977 120.500 -0.634 0.000 2.750 42 R HA 0.672 nan 4.340 nan 0.000 0.281 42 R C -1.258 174.570 176.300 -0.787 0.000 0.972 42 R CA -1.047 54.696 56.100 -0.594 0.000 0.912 42 R CB 4.082 34.092 30.300 -0.484 0.000 1.187 42 R HN 0.284 8.199 8.270 -0.591 0.000 0.464 43 G N -0.387 107.771 108.800 -1.070 0.000 2.646 43 G HA2 0.324 nan 3.960 nan 0.000 0.291 43 G HA3 0.324 nan 3.960 nan 0.000 0.291 43 G C -3.473 170.418 174.900 -1.682 0.000 1.445 43 G CA -0.450 43.825 45.100 -1.374 0.000 0.814 43 G HN 0.263 7.871 8.290 -1.138 0.000 0.495 44 A N -1.424 120.863 122.820 -0.889 0.000 2.594 44 A HA 0.899 nan 4.320 nan 0.000 0.296 44 A C -2.192 175.355 177.584 -0.062 0.000 1.061 44 A CA -0.285 51.480 52.037 -0.454 0.000 0.689 44 A CB 2.916 21.749 19.000 -0.279 0.000 1.280 44 A HN 0.045 7.908 8.150 -0.478 0.000 0.406 45 V N -4.976 114.967 119.914 0.049 0.000 3.160 45 V HA 0.600 nan 4.120 nan 0.000 0.310 45 V C -1.781 174.338 176.094 0.042 0.000 1.181 45 V CA -2.812 59.541 62.300 0.089 0.000 1.047 45 V CB 3.316 35.211 31.823 0.120 0.000 1.068 45 V HN 0.332 8.545 8.190 0.039 0.000 0.441 46 S N -0.984 114.741 115.700 0.042 0.000 2.564 46 S HA -0.024 nan 4.470 nan 0.000 0.278 46 S C 1.342 175.951 174.600 0.015 0.000 1.333 46 S CA -0.190 58.025 58.200 0.024 0.000 1.048 46 S CB 1.040 64.255 63.200 0.026 0.000 0.900 46 S HN -0.029 8.316 8.310 0.057 0.000 0.505 47 E N 8.155 128.359 120.200 0.006 0.000 2.209 47 E HA -0.331 nan 4.350 nan 0.000 0.196 47 E C 2.123 178.723 176.600 0.000 0.000 0.993 47 E CA 3.138 59.538 56.400 -0.000 0.000 0.819 47 E CB 0.017 29.718 29.700 0.002 0.000 0.745 47 E HN 0.357 8.721 8.360 0.007 0.000 0.477 48 K N -2.373 118.031 120.400 0.006 0.000 2.365 48 K HA -0.079 nan 4.320 nan 0.000 0.197 48 K C 0.684 177.288 176.600 0.006 0.000 1.042 48 K CA 1.469 57.759 56.287 0.005 0.000 0.987 48 K CB -0.305 32.200 32.500 0.008 0.000 0.779 48 K HN -0.750 7.474 8.250 0.009 0.031 0.484 49 D N -1.448 118.959 120.400 0.012 0.000 2.340 49 D HA 0.104 nan 4.640 nan 0.000 0.217 49 D C -1.658 174.646 176.300 0.006 0.000 1.081 49 D CA 0.282 54.293 54.000 0.017 0.000 0.842 49 D CB 1.150 41.972 40.800 0.037 0.000 0.934 49 D HN -0.304 7.886 8.370 0.014 0.188 0.511 50 A N 0.223 123.038 122.820 -0.010 0.000 2.301 50 A HA 0.324 nan 4.320 nan 0.000 0.298 50 A C -2.567 174.992 177.584 -0.042 0.000 1.185 50 A CA -2.636 49.379 52.037 -0.037 0.000 0.830 50 A CB 0.305 19.277 19.000 -0.048 0.000 1.112 50 A HN -0.906 7.170 8.150 -0.007 0.070 0.508 51 P HA 0.147 nan 4.420 nan 0.000 0.271 51 P C 0.091 177.358 177.300 -0.054 0.000 1.218 51 P CA -0.907 62.163 63.100 -0.051 0.000 0.780 51 P CB 0.785 32.449 31.700 -0.061 0.000 0.901 52 K N 3.213 123.589 120.400 -0.040 0.000 2.089 52 K HA -0.441 nan 4.320 nan 0.000 0.210 52 K C 1.927 178.500 176.600 -0.045 0.000 1.048 52 K CA 3.869 60.134 56.287 -0.036 0.000 0.926 52 K CB -0.073 32.411 32.500 -0.027 0.000 0.714 52 K HN 0.342 8.571 8.250 -0.034 0.000 0.448 53 E N -1.651 118.518 120.200 -0.053 0.000 2.130 53 E HA -0.267 nan 4.350 nan 0.000 0.196 53 E C 2.131 178.685 176.600 -0.078 0.000 0.998 53 E CA 2.974 59.338 56.400 -0.060 0.000 0.806 53 E CB -0.684 28.977 29.700 -0.065 0.000 0.738 53 E HN 0.041 8.359 8.360 -0.051 0.012 0.459 54 L N -0.916 120.245 121.223 -0.104 0.000 2.109 54 L HA -0.191 nan 4.340 nan 0.000 0.207 54 L C 1.529 178.344 176.870 -0.091 0.000 1.086 54 L CA 3.145 57.902 54.840 -0.138 0.000 0.760 54 L CB -0.132 41.803 42.059 -0.207 0.000 0.910 54 L HN -0.200 7.851 8.230 -0.101 0.119 0.437 55 L N -2.680 118.504 121.223 -0.066 0.000 2.201 55 L HA -0.403 nan 4.340 nan 0.000 0.212 55 L C 2.265 179.119 176.870 -0.028 0.000 1.105 55 L CA 2.924 57.740 54.840 -0.040 0.000 0.775 55 L CB -0.905 41.136 42.059 -0.031 0.000 0.913 55 L HN -0.872 7.234 8.230 -0.068 0.083 0.440 56 D N 0.204 120.585 120.400 -0.032 0.000 2.149 56 D HA -0.159 nan 4.640 nan 0.000 0.201 56 D C 2.468 178.758 176.300 -0.017 0.000 0.972 56 D CA 3.332 57.319 54.000 -0.022 0.000 0.835 56 D CB -0.334 40.451 40.800 -0.024 0.000 0.966 56 D HN 0.058 8.285 8.370 -0.041 0.118 0.476 57 M N -0.932 118.651 119.600 -0.028 0.000 2.229 57 M HA -0.321 nan 4.480 nan 0.000 0.264 57 M C 2.445 178.745 176.300 0.001 0.000 1.063 57 M CA 3.651 58.940 55.300 -0.019 0.000 1.114 57 M CB 0.055 32.631 32.600 -0.040 0.000 1.387 57 M HN -0.583 7.681 8.290 -0.043 0.000 0.420 58 L N -0.258 120.964 121.223 -0.002 0.000 2.072 58 L HA -0.256 nan 4.340 nan 0.000 0.205 58 L C 1.275 178.162 176.870 0.028 0.000 1.079 58 L CA 2.743 57.597 54.840 0.022 0.000 0.752 58 L CB -0.584 41.482 42.059 0.012 0.000 0.906 58 L HN -0.366 7.750 8.230 -0.021 0.102 0.436 59 A N -0.965 121.863 122.820 0.014 0.000 1.908 59 A HA -0.369 nan 4.320 nan 0.000 0.218 59 A C 2.282 179.876 177.584 0.017 0.000 1.181 59 A CA 3.190 55.236 52.037 0.014 0.000 0.627 59 A CB -0.786 18.217 19.000 0.006 0.000 0.818 59 A HN -0.224 7.928 8.150 0.004 0.000 0.445 60 R N -2.788 117.720 120.500 0.014 0.000 2.148 60 R HA -0.300 nan 4.340 nan 0.000 0.227 60 R C 2.104 178.419 176.300 0.024 0.000 1.103 60 R CA 2.748 58.857 56.100 0.015 0.000 0.983 60 R CB -0.006 30.300 30.300 0.010 0.000 0.874 60 R HN -0.062 8.213 8.270 0.009 0.000 0.451 61 A N -1.172 121.669 122.820 0.035 0.000 1.930 61 A HA -0.148 nan 4.320 nan 0.000 0.217 61 A C 2.639 180.251 177.584 0.048 0.000 1.175 61 A CA 2.622 54.690 52.037 0.051 0.000 0.627 61 A CB -0.834 18.214 19.000 0.081 0.000 0.815 61 A HN -0.462 7.572 8.150 0.034 0.137 0.443 62 E N -1.737 118.490 120.200 0.045 0.000 2.338 62 E HA -0.237 nan 4.350 nan 0.000 0.197 62 E C 1.527 178.143 176.600 0.027 0.000 1.007 62 E CA 2.044 58.468 56.400 0.040 0.000 0.849 62 E CB -0.115 29.609 29.700 0.039 0.000 0.774 62 E HN -0.226 8.160 8.360 0.043 0.000 0.506 63 R N -3.471 117.043 120.500 0.023 0.000 2.254 63 R HA 0.054 nan 4.340 nan 0.000 0.195 63 R C -0.370 175.939 176.300 0.014 0.000 0.957 63 R CA -0.077 56.033 56.100 0.016 0.000 1.024 63 R CB 0.578 30.886 30.300 0.013 0.000 0.952 63 R HN -0.665 7.459 8.270 0.025 0.160 0.484 64 E N 1.320 121.530 120.200 0.017 0.000 2.481 64 E HA -0.185 nan 4.350 nan 0.000 0.263 64 E C -0.645 175.962 176.600 0.010 0.000 0.992 64 E CA 1.438 57.846 56.400 0.014 0.000 0.938 64 E CB 0.477 30.188 29.700 0.018 0.000 0.933 64 E HN -0.715 7.551 8.360 0.022 0.107 0.453 65 K N 1.842 122.247 120.400 0.007 0.000 2.213 65 K HA 0.430 nan 4.320 nan 0.000 0.254 65 K C -0.767 175.834 176.600 0.002 0.000 1.062 65 K CA -0.904 55.386 56.287 0.004 0.000 0.884 65 K CB 1.635 34.138 32.500 0.004 0.000 1.437 65 K HN 0.031 8.286 8.250 0.007 0.000 0.464 66 K N 0.000 120.400 120.400 0.001 0.000 2.780 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 66 K CB 0.000 32.500 32.500 0.000 0.000 1.064 66 K HN 0.000 8.250 8.250 0.001 0.000 0.543