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 1azp_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 V N 7.478 127.368 119.914 -0.041 0.000 2.378 2 V HA 0.345 nan 4.120 nan 0.000 0.288 2 V C -1.232 174.824 176.094 -0.063 0.000 1.016 2 V CA -0.249 62.021 62.300 -0.050 0.000 0.840 2 V CB 0.778 32.567 31.823 -0.057 0.000 0.994 2 V HN 0.554 8.718 8.190 -0.043 0.000 0.431 3 K N 5.326 125.694 120.400 -0.053 0.000 2.235 3 K HA 0.599 nan 4.320 nan 0.000 0.266 3 K C -0.878 175.694 176.600 -0.048 0.000 0.980 3 K CA -0.954 55.301 56.287 -0.054 0.000 0.849 3 K CB 1.464 33.943 32.500 -0.035 0.000 1.098 3 K HN 0.143 8.367 8.250 -0.042 0.000 0.445 4 V N 5.888 125.764 119.914 -0.063 0.000 2.383 4 V HA 0.151 nan 4.120 nan 0.000 0.275 4 V C -1.366 174.827 176.094 0.165 0.000 1.036 4 V CA -1.071 61.216 62.300 -0.021 0.000 0.889 4 V CB 0.466 32.165 31.823 -0.206 0.000 0.985 4 V HN 1.216 9.245 8.190 -0.102 0.100 0.459 5 K N 6.623 127.124 120.400 0.168 0.000 2.159 5 K HA 0.747 nan 4.320 nan 0.000 0.266 5 K C -1.379 175.412 176.600 0.319 0.000 0.975 5 K CA -0.882 55.502 56.287 0.161 0.000 0.865 5 K CB 1.080 33.605 32.500 0.041 0.000 1.087 5 K HN 0.189 8.504 8.250 0.108 0.000 0.446 6 F N -0.637 119.344 119.950 0.052 0.000 2.711 6 F HA 0.489 nan 4.527 nan 0.000 0.313 6 F C -2.461 173.393 175.800 0.090 0.000 1.141 6 F CA -2.182 55.870 58.000 0.087 0.000 0.941 6 F CB 3.188 42.279 39.000 0.153 0.000 1.349 6 F HN 0.771 8.792 8.300 -0.268 0.118 0.464 7 K N -2.242 118.271 120.400 0.188 0.000 2.206 7 K HA 0.507 nan 4.320 nan 0.000 0.264 7 K C -1.507 175.247 176.600 0.258 0.000 0.967 7 K CA -1.351 54.989 56.287 0.088 0.000 0.844 7 K CB 0.954 33.492 32.500 0.063 0.000 1.099 7 K HN 0.205 8.641 8.250 0.309 0.000 0.441 8 Y N 4.549 124.875 120.300 0.044 0.000 2.362 8 Y HA 0.016 nan 4.550 nan 0.000 0.326 8 Y C -1.190 174.740 175.900 0.049 0.000 1.083 8 Y CA 0.493 58.657 58.100 0.107 0.000 1.073 8 Y CB 3.327 41.930 38.460 0.239 0.000 1.211 8 Y HN 0.914 9.157 8.280 0.114 0.105 0.433 9 K N 5.884 126.130 120.400 -0.257 0.000 3.096 9 K HA -0.372 nan 4.320 nan 0.000 0.266 9 K C 0.145 176.717 176.600 -0.046 0.000 1.043 9 K CA 0.427 56.629 56.287 -0.143 0.000 0.758 9 K CB -2.137 30.353 32.500 -0.017 0.000 1.260 9 K HN 0.940 8.854 8.250 -0.560 0.000 0.481 10 G N -4.437 104.333 108.800 -0.050 0.000 2.353 10 G HA2 -0.366 nan 3.960 nan 0.000 0.258 10 G HA3 -0.366 nan 3.960 nan 0.000 0.258 10 G C -0.974 173.920 174.900 -0.010 0.000 1.013 10 G CA 0.209 45.294 45.100 -0.025 0.000 0.622 10 G HN 0.050 8.290 8.290 -0.080 0.003 0.535 11 E N 1.652 121.855 120.200 0.005 0.000 2.344 11 E HA -0.099 nan 4.350 nan 0.000 0.270 11 E C -0.941 175.632 176.600 -0.046 0.000 1.021 11 E CA -0.322 56.075 56.400 -0.005 0.000 0.887 11 E CB 0.491 30.205 29.700 0.022 0.000 0.997 11 E HN -0.776 7.398 8.360 0.021 0.199 0.429 12 E N 4.864 125.021 120.200 -0.072 0.000 2.366 12 E HA 0.325 nan 4.350 nan 0.000 0.266 12 E C -0.921 175.548 176.600 -0.219 0.000 1.051 12 E CA -0.063 56.262 56.400 -0.124 0.000 0.884 12 E CB 0.970 30.620 29.700 -0.083 0.000 1.006 12 E HN 0.106 8.435 8.360 -0.052 0.000 0.417 13 K N 3.798 123.957 120.400 -0.403 0.000 2.522 13 K HA 0.305 nan 4.320 nan 0.000 0.275 13 K C -2.379 173.910 176.600 -0.519 0.000 1.006 13 K CA -0.505 55.446 56.287 -0.561 0.000 0.890 13 K CB 4.106 36.015 32.500 -0.985 0.000 1.475 13 K HN 0.585 8.593 8.250 -0.403 0.000 0.441 14 E N -0.156 119.854 120.200 -0.318 0.000 2.307 14 E HA 0.494 nan 4.350 nan 0.000 0.280 14 E C -2.205 174.360 176.600 -0.057 0.000 0.900 14 E CA -0.580 55.758 56.400 -0.103 0.000 0.790 14 E CB 3.799 33.456 29.700 -0.071 0.000 1.261 14 E HN 0.095 8.289 8.360 -0.277 0.000 0.405 15 V N 4.019 123.938 119.914 0.008 0.000 2.823 15 V HA 0.442 nan 4.120 nan 0.000 0.312 15 V C -2.848 173.169 176.094 -0.129 0.000 1.072 15 V CA -2.526 59.692 62.300 -0.137 0.000 0.937 15 V CB 4.426 35.984 31.823 -0.442 0.000 1.013 15 V HN 1.011 9.152 8.190 0.101 0.109 0.430 16 D N 4.683 125.020 120.400 -0.106 0.000 2.264 16 D HA 0.295 nan 4.640 nan 0.000 0.250 16 D C 1.481 177.712 176.300 -0.115 0.000 1.113 16 D CA -0.362 53.586 54.000 -0.086 0.000 0.871 16 D CB 1.680 42.452 40.800 -0.046 0.000 1.167 16 D HN 0.005 8.323 8.370 -0.087 0.000 0.447 17 T N 3.176 117.652 114.554 -0.131 0.000 2.760 17 T HA -0.328 nan 4.350 nan 0.000 0.269 17 T C 2.281 176.925 174.700 -0.093 0.000 1.047 17 T CA 3.510 65.520 62.100 -0.151 0.000 1.139 17 T CB -0.466 68.319 68.868 -0.138 0.000 0.855 17 T HN 0.329 8.499 8.240 -0.117 0.000 0.471 18 S N 0.369 116.036 115.700 -0.056 0.000 2.474 18 S HA -0.152 nan 4.470 nan 0.000 0.235 18 S C 1.385 175.983 174.600 -0.003 0.000 0.997 18 S CA 2.531 60.716 58.200 -0.026 0.000 0.949 18 S CB -0.235 62.955 63.200 -0.017 0.000 0.766 18 S HN -0.536 7.931 8.310 -0.056 -0.190 0.517 19 K N 0.039 120.439 120.400 0.000 0.000 2.379 19 K HA 0.128 nan 4.320 nan 0.000 0.194 19 K C -1.305 175.357 176.600 0.102 0.000 1.031 19 K CA -0.980 55.343 56.287 0.060 0.000 1.037 19 K CB 0.620 33.171 32.500 0.085 0.000 0.824 19 K HN -0.067 7.992 8.250 -0.029 0.173 0.516 20 I N 1.240 121.826 120.570 0.026 0.000 2.471 20 I HA -0.276 nan 4.170 nan 0.000 0.286 20 I C -0.778 175.383 176.117 0.073 0.000 1.079 20 I CA 1.662 62.986 61.300 0.040 0.000 1.398 20 I CB -0.157 37.745 38.000 -0.164 0.000 1.403 20 I HN -0.593 7.409 8.210 -0.035 0.186 0.530 21 K N 6.928 127.411 120.400 0.138 0.000 2.312 21 K HA 0.101 nan 4.320 nan 0.000 0.223 21 K C 0.360 177.049 176.600 0.148 0.000 1.043 21 K CA 0.468 56.828 56.287 0.121 0.000 0.981 21 K CB 1.265 33.835 32.500 0.117 0.000 1.142 21 K HN 0.485 8.741 8.250 0.204 0.115 0.463 22 K N -0.594 119.941 120.400 0.225 0.000 2.110 22 K HA 0.134 nan 4.320 nan 0.000 0.263 22 K C -1.642 175.190 176.600 0.387 0.000 0.975 22 K CA -0.442 56.028 56.287 0.306 0.000 0.895 22 K CB 1.685 34.405 32.500 0.367 0.000 1.060 22 K HN -0.268 8.130 8.250 0.246 0.000 0.448 23 V N 0.183 120.316 119.914 0.365 0.000 2.760 23 V HA 0.573 nan 4.120 nan 0.000 0.309 23 V C -1.369 174.952 176.094 0.378 0.000 1.077 23 V CA -1.225 61.217 62.300 0.236 0.000 0.910 23 V CB 2.037 33.919 31.823 0.098 0.000 1.008 23 V HN 0.165 8.548 8.190 0.322 0.000 0.424 24 W N 4.216 125.554 121.300 0.062 0.000 3.074 24 W HA 0.608 nan 4.660 nan 0.000 0.332 24 W C -2.747 173.792 176.519 0.034 0.000 1.253 24 W CA -1.660 55.706 57.345 0.036 0.000 1.180 24 W CB 2.591 32.063 29.460 0.021 0.000 1.445 24 W HN 0.933 8.913 8.180 -0.333 0.000 0.573 25 R N 0.236 120.867 120.500 0.217 0.000 2.532 25 R HA 0.681 nan 4.340 nan 0.000 0.295 25 R C -0.668 175.732 176.300 0.168 0.000 0.968 25 R CA -1.117 55.041 56.100 0.097 0.000 0.916 25 R CB 2.417 32.766 30.300 0.082 0.000 1.124 25 R HN 0.194 8.649 8.270 0.308 0.000 0.463 26 V N 7.764 127.730 119.914 0.087 0.000 2.443 26 V HA 0.300 nan 4.120 nan 0.000 0.272 26 V C -0.421 175.705 176.094 0.055 0.000 1.002 26 V CA -0.695 61.670 62.300 0.108 0.000 0.840 26 V CB -0.262 31.636 31.823 0.124 0.000 1.042 26 V HN 0.756 8.957 8.190 0.018 0.000 0.446 27 G N 7.414 116.245 108.800 0.052 0.000 2.557 27 G HA2 -0.453 nan 3.960 nan 0.000 0.292 27 G HA3 -0.453 nan 3.960 nan 0.000 0.292 27 G C 0.182 175.097 174.900 0.024 0.000 1.162 27 G CA 1.594 46.714 45.100 0.034 0.000 0.964 27 G HN 0.116 8.445 8.290 0.064 0.000 0.541 28 K N 4.084 124.493 120.400 0.016 0.000 2.374 28 K HA 0.179 nan 4.320 nan 0.000 0.196 28 K C -0.837 175.763 176.600 -0.000 0.000 1.023 28 K CA -1.013 55.279 56.287 0.009 0.000 1.103 28 K CB 0.608 33.114 32.500 0.009 0.000 0.848 28 K HN 0.121 8.380 8.250 0.016 0.000 0.528 29 M N 0.973 120.569 119.600 -0.007 0.000 2.180 29 M HA 0.219 nan 4.480 nan 0.000 0.358 29 M C -1.855 174.401 176.300 -0.073 0.000 1.233 29 M CA 0.317 55.596 55.300 -0.034 0.000 1.114 29 M CB 1.742 34.319 32.600 -0.037 0.000 1.594 29 M HN -0.346 7.784 8.290 0.003 0.162 0.467 30 V N 7.675 127.537 119.914 -0.087 0.000 2.328 30 V HA 0.571 nan 4.120 nan 0.000 0.278 30 V C -1.588 174.370 176.094 -0.228 0.000 1.021 30 V CA -1.256 60.974 62.300 -0.116 0.000 0.838 30 V CB -0.153 31.651 31.823 -0.032 0.000 0.999 30 V HN 0.913 9.067 8.190 -0.059 0.000 0.447 31 S N 6.357 121.732 115.700 -0.542 0.000 2.578 31 S HA 0.980 nan 4.470 nan 0.000 0.301 31 S C -2.028 171.890 174.600 -1.137 0.000 1.091 31 S CA -2.200 55.405 58.200 -0.992 0.000 1.032 31 S CB 2.615 65.026 63.200 -1.315 0.000 1.064 31 S HN 0.602 8.560 8.310 -0.587 0.000 0.508 32 F N -1.164 118.219 119.950 -0.946 0.000 2.773 32 F HA 0.788 nan 4.527 nan 0.000 0.314 32 F C -2.579 173.092 175.800 -0.215 0.000 1.160 32 F CA -1.465 56.200 58.000 -0.557 0.000 0.920 32 F CB 2.840 41.659 39.000 -0.302 0.000 1.323 32 F HN 0.498 7.907 8.300 -1.484 0.000 0.457 33 T N -4.339 110.384 114.554 0.282 0.000 2.942 33 T HA 0.929 nan 4.350 nan 0.000 0.289 33 T C -1.732 173.182 174.700 0.356 0.000 1.044 33 T CA -2.556 59.669 62.100 0.208 0.000 1.023 33 T CB 2.517 71.488 68.868 0.172 0.000 1.123 33 T HN 0.463 8.929 8.240 0.377 0.000 0.512 34 Y N -3.671 116.713 120.300 0.141 0.000 2.638 34 Y HA 0.597 nan 4.550 nan 0.000 0.335 34 Y C -2.703 173.243 175.900 0.077 0.000 1.155 34 Y CA -1.984 56.183 58.100 0.112 0.000 1.046 34 Y CB 2.171 40.711 38.460 0.133 0.000 1.303 34 Y HN 0.445 8.573 8.280 -0.254 0.000 0.460 35 D N 0.583 121.115 120.400 0.220 0.000 2.338 35 D HA -0.003 nan 4.640 nan 0.000 0.255 35 D C -0.554 175.879 176.300 0.221 0.000 1.237 35 D CA -0.033 54.040 54.000 0.121 0.000 0.883 35 D CB 0.701 41.568 40.800 0.112 0.000 1.087 35 D HN 0.182 8.721 8.370 0.281 0.000 0.485 36 D N 9.255 129.689 120.400 0.057 0.000 2.485 36 D HA 0.107 nan 4.640 nan 0.000 0.256 36 D C -0.715 175.636 176.300 0.085 0.000 1.141 36 D CA -2.257 51.831 54.000 0.147 0.000 0.942 36 D CB 0.152 40.956 40.800 0.007 0.000 1.003 36 D HN 0.654 8.990 8.370 -0.057 0.000 0.507 37 N N 5.843 124.601 118.700 0.096 0.000 2.696 37 N HA -0.562 nan 4.740 nan 0.000 0.271 37 N C 0.093 175.625 175.510 0.037 0.000 0.997 37 N CA 0.432 53.519 53.050 0.061 0.000 0.801 37 N CB -0.844 37.678 38.487 0.058 0.000 0.913 37 N HN 0.184 8.641 8.380 0.128 0.000 0.557 38 G N -1.529 107.288 108.800 0.028 0.000 2.284 38 G HA2 -0.435 nan 3.960 nan 0.000 0.216 38 G HA3 -0.435 nan 3.960 nan 0.000 0.216 38 G C -1.358 173.541 174.900 -0.002 0.000 1.009 38 G CA -0.098 45.010 45.100 0.013 0.000 0.625 38 G HN 0.227 8.810 8.290 0.034 -0.272 0.501 39 K N -0.413 119.978 120.400 -0.015 0.000 2.258 39 K HA 0.426 nan 4.320 nan 0.000 0.236 39 K C -1.981 174.564 176.600 -0.092 0.000 1.008 39 K CA -1.944 54.318 56.287 -0.041 0.000 0.869 39 K CB 2.120 34.598 32.500 -0.037 0.000 1.171 39 K HN -0.279 7.802 8.250 -0.006 0.165 0.447 40 T N 1.982 116.467 114.554 -0.115 0.000 2.733 40 T HA 0.315 nan 4.350 nan 0.000 0.294 40 T C -0.200 174.314 174.700 -0.310 0.000 0.956 40 T CA -0.072 61.919 62.100 -0.182 0.000 0.987 40 T CB -0.442 68.365 68.868 -0.102 0.000 0.920 40 T HN 0.047 8.237 8.240 -0.084 0.000 0.470 41 G N 5.044 113.448 108.800 -0.660 0.000 2.477 41 G HA2 0.460 nan 3.960 nan 0.000 0.304 41 G HA3 0.460 nan 3.960 nan 0.000 0.304 41 G C -2.331 172.141 174.900 -0.713 0.000 1.175 41 G CA -1.178 43.386 45.100 -0.892 0.000 0.907 41 G HN 0.604 8.425 8.290 -0.782 0.000 0.509 42 R N -0.784 119.392 120.500 -0.539 0.000 2.750 42 R HA 0.660 nan 4.340 nan 0.000 0.281 42 R C -1.288 174.579 176.300 -0.721 0.000 0.972 42 R CA -1.140 54.636 56.100 -0.540 0.000 0.912 42 R CB 4.048 34.047 30.300 -0.501 0.000 1.187 42 R HN 0.241 8.185 8.270 -0.544 0.000 0.464 43 G N -1.080 107.115 108.800 -1.009 0.000 2.576 43 G HA2 0.391 nan 3.960 nan 0.000 0.290 43 G HA3 0.391 nan 3.960 nan 0.000 0.290 43 G C -3.302 170.626 174.900 -1.620 0.000 1.442 43 G CA -0.071 44.281 45.100 -1.247 0.000 0.792 43 G HN 0.211 7.837 8.290 -1.107 0.000 0.491 44 A N -1.856 120.463 122.820 -0.836 0.000 2.605 44 A HA 0.941 nan 4.320 nan 0.000 0.294 44 A C -2.378 175.160 177.584 -0.077 0.000 1.062 44 A CA -0.312 51.441 52.037 -0.474 0.000 0.682 44 A CB 3.082 21.897 19.000 -0.307 0.000 1.278 44 A HN 0.115 8.019 8.150 -0.409 0.000 0.410 45 V N -5.927 113.994 119.914 0.011 0.000 3.130 45 V HA 0.690 nan 4.120 nan 0.000 0.310 45 V C -1.644 174.465 176.094 0.025 0.000 1.158 45 V CA -3.259 59.081 62.300 0.067 0.000 1.029 45 V CB 3.861 35.751 31.823 0.110 0.000 1.057 45 V HN 0.713 8.893 8.190 -0.016 0.000 0.436 46 S N 0.206 115.924 115.700 0.030 0.000 2.564 46 S HA 0.044 nan 4.470 nan 0.000 0.278 46 S C 1.550 176.157 174.600 0.012 0.000 1.333 46 S CA -0.500 57.709 58.200 0.016 0.000 1.048 46 S CB 0.970 64.182 63.200 0.019 0.000 0.900 46 S HN 0.364 8.701 8.310 0.045 0.000 0.505 47 E N 7.121 127.323 120.200 0.004 0.000 2.187 47 E HA -0.404 nan 4.350 nan 0.000 0.199 47 E C 2.242 178.844 176.600 0.003 0.000 1.004 47 E CA 3.386 59.787 56.400 0.002 0.000 0.813 47 E CB -0.072 29.629 29.700 0.002 0.000 0.736 47 E HN 0.381 8.743 8.360 0.002 0.000 0.468 48 K N -2.231 118.173 120.400 0.007 0.000 2.148 48 K HA -0.160 nan 4.320 nan 0.000 0.204 48 K C 0.960 177.565 176.600 0.008 0.000 1.050 48 K CA 2.463 58.754 56.287 0.007 0.000 0.942 48 K CB -0.274 32.231 32.500 0.008 0.000 0.724 48 K HN -0.700 7.524 8.250 0.008 0.031 0.446 49 D N -1.721 118.688 120.400 0.015 0.000 2.328 49 D HA 0.121 nan 4.640 nan 0.000 0.221 49 D C -1.389 174.920 176.300 0.015 0.000 1.072 49 D CA -0.277 53.735 54.000 0.020 0.000 0.850 49 D CB -0.299 40.522 40.800 0.036 0.000 0.922 49 D HN -0.387 7.856 8.370 0.017 0.137 0.516 50 A N 0.403 123.225 122.820 0.004 0.000 2.320 50 A HA 0.272 nan 4.320 nan 0.000 0.287 50 A C -1.964 175.606 177.584 -0.024 0.000 1.181 50 A CA -2.554 49.475 52.037 -0.014 0.000 0.831 50 A CB 0.416 19.404 19.000 -0.019 0.000 1.102 50 A HN -0.837 7.128 8.150 0.003 0.188 0.513 51 P HA 0.117 nan 4.420 nan 0.000 0.272 51 P C 0.413 177.688 177.300 -0.041 0.000 1.223 51 P CA -0.831 62.247 63.100 -0.037 0.000 0.784 51 P CB 1.511 33.181 31.700 -0.049 0.000 0.923 52 K N 2.273 122.654 120.400 -0.031 0.000 2.089 52 K HA -0.451 nan 4.320 nan 0.000 0.210 52 K C 1.972 178.550 176.600 -0.037 0.000 1.048 52 K CA 3.920 60.190 56.287 -0.028 0.000 0.926 52 K CB -0.075 32.411 32.500 -0.022 0.000 0.714 52 K HN 0.353 8.587 8.250 -0.027 0.000 0.448 53 E N -1.511 118.662 120.200 -0.046 0.000 2.070 53 E HA -0.277 nan 4.350 nan 0.000 0.197 53 E C 2.079 178.636 176.600 -0.071 0.000 1.004 53 E CA 2.922 59.289 56.400 -0.055 0.000 0.805 53 E CB -0.862 28.800 29.700 -0.064 0.000 0.744 53 E HN 0.119 8.443 8.360 -0.044 0.010 0.451 54 L N -0.912 120.254 121.223 -0.095 0.000 2.093 54 L HA -0.227 nan 4.340 nan 0.000 0.208 54 L C 1.679 178.505 176.870 -0.072 0.000 1.085 54 L CA 2.896 57.662 54.840 -0.122 0.000 0.755 54 L CB -0.193 41.764 42.059 -0.171 0.000 0.904 54 L HN -0.637 7.538 8.230 -0.092 0.000 0.435 55 L N -1.949 119.245 121.223 -0.049 0.000 2.141 55 L HA -0.442 nan 4.340 nan 0.000 0.209 55 L C 2.170 179.029 176.870 -0.018 0.000 1.094 55 L CA 3.170 57.994 54.840 -0.027 0.000 0.763 55 L CB -1.024 41.023 42.059 -0.019 0.000 0.908 55 L HN -0.583 7.538 8.230 -0.051 0.078 0.437 56 D N 0.408 120.794 120.400 -0.024 0.000 2.097 56 D HA -0.242 nan 4.640 nan 0.000 0.195 56 D C 2.613 178.906 176.300 -0.013 0.000 0.989 56 D CA 3.424 57.414 54.000 -0.017 0.000 0.827 56 D CB -0.353 40.435 40.800 -0.021 0.000 0.966 56 D HN 0.188 8.430 8.370 -0.032 0.109 0.456 57 M N -0.961 118.625 119.600 -0.023 0.000 2.175 57 M HA -0.339 nan 4.480 nan 0.000 0.264 57 M C 2.358 178.663 176.300 0.009 0.000 1.063 57 M CA 3.713 59.005 55.300 -0.014 0.000 1.119 57 M CB 0.116 32.695 32.600 -0.036 0.000 1.377 57 M HN -0.357 7.839 8.290 -0.038 0.072 0.415 58 L N -0.255 120.972 121.223 0.006 0.000 2.046 58 L HA -0.312 nan 4.340 nan 0.000 0.208 58 L C 1.270 178.161 176.870 0.035 0.000 1.077 58 L CA 3.023 57.881 54.840 0.031 0.000 0.747 58 L CB -0.698 41.372 42.059 0.018 0.000 0.896 58 L HN -0.107 8.041 8.230 -0.012 0.075 0.432 59 A N -1.523 121.309 122.820 0.020 0.000 1.933 59 A HA -0.344 nan 4.320 nan 0.000 0.218 59 A C 1.917 179.515 177.584 0.023 0.000 1.175 59 A CA 3.143 55.192 52.037 0.020 0.000 0.628 59 A CB -0.855 18.152 19.000 0.011 0.000 0.814 59 A HN 0.019 8.175 8.150 0.010 0.000 0.444 60 R N -1.441 119.071 120.500 0.020 0.000 2.092 60 R HA -0.264 nan 4.340 nan 0.000 0.231 60 R C 2.555 178.874 176.300 0.032 0.000 1.119 60 R CA 2.849 58.962 56.100 0.021 0.000 0.970 60 R CB -0.035 30.274 30.300 0.015 0.000 0.864 60 R HN -0.316 7.879 8.270 0.015 0.083 0.440 61 A N 0.080 122.927 122.820 0.046 0.000 1.898 61 A HA -0.147 nan 4.320 nan 0.000 0.216 61 A C 2.425 180.044 177.584 0.058 0.000 1.181 61 A CA 2.849 54.924 52.037 0.063 0.000 0.620 61 A CB -0.820 18.241 19.000 0.101 0.000 0.819 61 A HN 0.056 8.152 8.150 0.045 0.082 0.442 62 E N -3.654 116.580 120.200 0.057 0.000 2.333 62 E HA -0.227 nan 4.350 nan 0.000 0.198 62 E C 1.333 177.953 176.600 0.033 0.000 1.007 62 E CA 1.837 58.267 56.400 0.049 0.000 0.845 62 E CB -0.468 29.260 29.700 0.047 0.000 0.766 62 E HN 0.052 8.446 8.360 0.057 0.000 0.507 63 R N -3.215 117.302 120.500 0.028 0.000 2.300 63 R HA 0.117 nan 4.340 nan 0.000 0.199 63 R C -0.224 176.087 176.300 0.018 0.000 0.920 63 R CA -0.195 55.917 56.100 0.020 0.000 1.046 63 R CB 0.981 31.291 30.300 0.016 0.000 0.984 63 R HN -0.788 7.329 8.270 0.030 0.171 0.493 64 E N 2.245 122.457 120.200 0.021 0.000 2.493 64 E HA -0.211 nan 4.350 nan 0.000 0.255 64 E C -0.134 176.473 176.600 0.011 0.000 0.999 64 E CA 1.352 57.762 56.400 0.017 0.000 0.934 64 E CB -0.176 29.536 29.700 0.020 0.000 0.940 64 E HN -0.607 7.599 8.360 0.028 0.170 0.473 65 K N 4.757 125.162 120.400 0.008 0.000 2.576 65 K HA 0.074 nan 4.320 nan 0.000 0.209 65 K C -1.283 175.318 176.600 0.002 0.000 1.049 65 K CA -0.166 56.123 56.287 0.005 0.000 1.140 65 K CB -0.270 32.233 32.500 0.004 0.000 0.871 65 K HN 0.451 8.706 8.250 0.008 0.000 0.479 66 K N 0.000 120.401 120.400 0.002 0.000 2.780 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 66 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 66 K HN 0.000 8.147 8.250 0.004 0.106 0.543