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 1wtr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKAV 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 V N 1.453 121.345 119.914 -0.037 0.000 2.409 2 V HA 0.578 4.677 4.120 -0.035 0.000 0.290 2 V C -0.765 175.291 176.094 -0.062 0.000 1.017 2 V CA -0.549 61.722 62.300 -0.048 0.000 0.841 2 V CB 1.430 33.219 31.823 -0.057 0.000 1.003 2 V HN 0.627 nan 8.190 nan 0.000 0.426 3 K N 2.960 123.327 120.400 -0.054 0.000 2.208 3 K HA 0.814 5.113 4.320 -0.035 0.000 0.247 3 K C -1.161 175.402 176.600 -0.062 0.000 0.953 3 K CA -0.830 55.422 56.287 -0.058 0.000 0.837 3 K CB 2.737 35.217 32.500 -0.033 0.000 1.131 3 K HN 0.434 nan 8.250 nan 0.000 0.431 4 V N 2.391 122.261 119.914 -0.073 0.000 2.459 4 V HA 0.278 4.377 4.120 -0.035 0.000 0.295 4 V C -0.226 175.956 176.094 0.146 0.000 1.029 4 V CA -0.862 61.409 62.300 -0.047 0.000 0.874 4 V CB 1.340 33.008 31.823 -0.257 0.000 0.985 4 V HN 0.671 nan 8.190 nan 0.000 0.438 5 K N 5.305 125.794 120.400 0.148 0.000 2.211 5 K HA 0.681 4.980 4.320 -0.035 0.000 0.275 5 K C -1.289 175.494 176.600 0.305 0.000 1.024 5 K CA -0.297 56.077 56.287 0.146 0.000 0.887 5 K CB 1.036 33.563 32.500 0.045 0.000 1.084 5 K HN 0.619 nan 8.250 nan 0.000 0.463 6 F N 0.446 120.423 119.950 0.045 0.000 2.711 6 F HA 0.476 4.984 4.527 -0.031 0.000 0.313 6 F C -1.627 174.223 175.800 0.083 0.000 1.141 6 F CA -1.306 56.745 58.000 0.085 0.000 0.941 6 F CB 1.022 40.119 39.000 0.162 0.000 1.349 6 F HN 0.394 nan 8.300 nan 0.000 0.464 7 K N 1.143 121.657 120.400 0.191 0.000 2.221 7 K HA 0.568 4.867 4.320 -0.035 0.000 0.258 7 K C -2.491 174.281 176.600 0.287 0.000 0.944 7 K CA -0.640 55.704 56.287 0.095 0.000 0.823 7 K CB 1.699 34.242 32.500 0.072 0.000 1.113 7 K HN 0.844 nan 8.250 nan 0.000 0.431 8 Y N 3.243 123.570 120.300 0.044 0.000 2.330 8 Y HA 0.175 4.704 4.550 -0.035 0.000 0.324 8 Y C -0.929 175.000 175.900 0.049 0.000 1.093 8 Y CA -0.567 57.595 58.100 0.104 0.000 1.103 8 Y CB 1.273 39.866 38.460 0.222 0.000 1.183 8 Y HN 0.803 nan 8.280 nan 0.000 0.433 9 K N 4.275 124.532 120.400 -0.239 0.000 3.311 9 K HA -0.280 4.018 4.320 -0.035 0.000 0.270 9 K C 1.048 177.621 176.600 -0.045 0.000 0.927 9 K CA 1.139 57.332 56.287 -0.156 0.000 0.706 9 K CB -1.439 30.971 32.500 -0.150 0.000 1.418 9 K HN 1.260 nan 8.250 nan 0.000 0.459 10 G N 0.906 109.687 108.800 -0.032 0.000 3.757 10 G HA2 -0.430 3.509 3.960 -0.035 0.000 0.215 10 G HA3 -0.430 3.509 3.960 -0.035 0.000 0.215 10 G C -0.058 174.835 174.900 -0.012 0.000 1.411 10 G CA 0.242 45.331 45.100 -0.017 0.000 0.896 10 G HN 0.728 nan 8.290 nan 0.000 0.581 11 E N 1.994 122.196 120.200 0.004 0.000 2.672 11 E HA 0.237 4.566 4.350 -0.035 0.000 0.234 11 E C -0.022 176.528 176.600 -0.083 0.000 1.162 11 E CA 0.643 57.034 56.400 -0.015 0.000 0.952 11 E CB 0.250 29.966 29.700 0.026 0.000 0.987 11 E HN 0.457 nan 8.360 nan 0.000 0.507 12 E N 4.461 124.598 120.200 -0.105 0.000 1.858 12 E HA 0.041 4.370 4.350 -0.035 0.000 0.267 12 E C -0.726 175.712 176.600 -0.270 0.000 1.215 12 E CA -0.144 56.153 56.400 -0.172 0.000 0.952 12 E CB 0.262 29.903 29.700 -0.098 0.000 1.058 12 E HN 0.335 nan 8.360 nan 0.000 0.407 13 K N 2.728 122.798 120.400 -0.550 0.000 2.109 13 K HA 0.283 4.582 4.320 -0.035 0.000 0.243 13 K C -0.126 176.158 176.600 -0.528 0.000 1.006 13 K CA -0.645 55.292 56.287 -0.583 0.000 0.917 13 K CB 1.032 33.086 32.500 -0.743 0.000 1.081 13 K HN 0.511 nan 8.250 nan 0.000 0.468 14 E N 0.096 120.156 120.200 -0.234 0.000 2.768 14 E HA 0.190 4.519 4.350 -0.035 0.000 0.290 14 E C -1.126 175.469 176.600 -0.008 0.000 1.100 14 E CA -0.555 55.808 56.400 -0.062 0.000 0.768 14 E CB 0.815 30.484 29.700 -0.052 0.000 1.501 14 E HN 0.070 nan 8.360 nan 0.000 0.384 15 V N 1.865 121.819 119.914 0.067 0.000 2.649 15 V HA 0.081 4.180 4.120 -0.035 0.000 0.292 15 V C 0.569 176.615 176.094 -0.081 0.000 1.055 15 V CA -0.420 61.860 62.300 -0.033 0.000 1.023 15 V CB 1.336 33.039 31.823 -0.201 0.000 0.992 15 V HN 0.690 nan 8.190 nan 0.000 0.480 16 D N 3.166 123.532 120.400 -0.057 0.000 2.401 16 D HA -0.017 4.601 4.640 -0.035 0.000 0.254 16 D C 1.538 177.781 176.300 -0.095 0.000 1.192 16 D CA 0.529 54.494 54.000 -0.058 0.000 0.885 16 D CB 1.609 42.396 40.800 -0.022 0.000 1.147 16 D HN 0.825 nan 8.370 nan 0.000 0.478 17 T N 0.244 114.724 114.554 -0.123 0.000 2.869 17 T HA -0.234 4.095 4.350 -0.035 0.000 0.270 17 T C 1.787 176.431 174.700 -0.094 0.000 1.082 17 T CA 1.477 63.483 62.100 -0.157 0.000 1.123 17 T CB -0.324 68.456 68.868 -0.146 0.000 0.856 17 T HN 0.348 nan 8.240 nan 0.000 0.499 18 S N 0.848 116.516 115.700 -0.053 0.000 2.474 18 S HA 0.053 4.502 4.470 -0.035 0.000 0.235 18 S C 1.830 176.431 174.600 0.001 0.000 0.997 18 S CA 0.190 58.377 58.200 -0.023 0.000 0.949 18 S CB -0.262 62.930 63.200 -0.013 0.000 0.766 18 S HN 0.320 nan 8.310 nan 0.000 0.517 19 K N 0.638 121.044 120.400 0.009 0.000 2.367 19 K HA 0.388 4.687 4.320 -0.035 0.000 0.194 19 K C 0.281 176.941 176.600 0.101 0.000 1.027 19 K CA -0.160 56.169 56.287 0.069 0.000 1.075 19 K CB 0.026 32.596 32.500 0.116 0.000 0.845 19 K HN 0.493 nan 8.250 nan 0.000 0.529 20 I N 1.815 122.397 120.570 0.020 0.000 2.556 20 I HA -0.079 4.070 4.170 -0.035 0.000 0.284 20 I C 1.349 177.510 176.117 0.073 0.000 1.114 20 I CA 0.377 61.698 61.300 0.035 0.000 1.418 20 I CB 0.765 38.671 38.000 -0.158 0.000 1.394 20 I HN -0.016 nan 8.210 nan 0.000 0.552 21 K N 4.392 124.873 120.400 0.135 0.000 2.172 21 K HA 0.152 4.451 4.320 -0.035 0.000 0.203 21 K C 0.459 177.141 176.600 0.136 0.000 1.040 21 K CA 0.525 56.881 56.287 0.115 0.000 0.974 21 K CB 0.300 32.868 32.500 0.113 0.000 0.857 21 K HN 0.389 nan 8.250 nan 0.000 0.464 22 K N 0.774 121.304 120.400 0.217 0.000 2.426 22 K HA 0.433 4.732 4.320 -0.035 0.000 0.251 22 K C -1.707 175.120 176.600 0.377 0.000 0.941 22 K CA -0.645 55.812 56.287 0.285 0.000 0.808 22 K CB 2.306 34.998 32.500 0.320 0.000 1.265 22 K HN -0.202 nan 8.250 nan 0.000 0.432 23 V N 3.093 123.226 119.914 0.365 0.000 2.841 23 V HA 0.681 4.780 4.120 -0.035 0.000 0.310 23 V C -1.551 174.783 176.094 0.399 0.000 1.090 23 V CA -0.604 61.842 62.300 0.243 0.000 0.930 23 V CB 1.449 33.320 31.823 0.081 0.000 1.014 23 V HN 0.989 nan 8.190 nan 0.000 0.425 24 W N 2.611 123.949 121.300 0.062 0.000 3.066 24 W HA 0.791 5.452 4.660 0.000 0.000 0.330 24 W C -1.126 175.415 176.519 0.037 0.000 1.253 24 W CA -1.123 56.243 57.345 0.036 0.000 1.187 24 W CB 1.336 30.810 29.460 0.023 0.000 1.434 24 W HN 0.572 nan 8.180 nan 0.000 0.572 25 R N 1.464 122.106 120.500 0.237 0.000 2.368 25 R HA 0.684 5.003 4.340 -0.035 0.000 0.302 25 R C -1.560 174.865 176.300 0.208 0.000 1.002 25 R CA -0.582 55.585 56.100 0.113 0.000 0.929 25 R CB 1.388 31.747 30.300 0.098 0.000 1.073 25 R HN 0.547 nan 8.270 nan 0.000 0.464 26 V N 4.963 124.939 119.914 0.103 0.000 2.409 26 V HA 0.530 4.629 4.120 -0.035 0.000 0.290 26 V C 0.917 177.055 176.094 0.073 0.000 1.017 26 V CA -0.094 62.295 62.300 0.149 0.000 0.841 26 V CB 0.487 32.392 31.823 0.136 0.000 1.003 26 V HN 1.152 nan 8.190 nan 0.000 0.426 27 G N 5.161 114.003 108.800 0.070 0.000 2.583 27 G HA2 -0.302 3.637 3.960 -0.035 0.000 0.292 27 G HA3 -0.302 3.637 3.960 -0.035 0.000 0.292 27 G C 0.527 175.447 174.900 0.033 0.000 1.203 27 G CA 0.730 45.857 45.100 0.045 0.000 0.987 27 G HN 0.695 nan 8.290 nan 0.000 0.554 28 K N 1.414 121.827 120.400 0.022 0.000 2.387 28 K HA 0.576 4.875 4.320 -0.035 0.000 0.198 28 K C 0.894 177.498 176.600 0.007 0.000 1.022 28 K CA 0.473 56.769 56.287 0.016 0.000 1.128 28 K CB 0.661 33.170 32.500 0.014 0.000 0.853 28 K HN 0.745 nan 8.250 nan 0.000 0.523 29 A N 0.758 123.577 122.820 -0.001 0.000 2.281 29 A HA 0.546 4.845 4.320 -0.035 0.000 0.329 29 A C -0.416 177.133 177.584 -0.059 0.000 1.122 29 A CA -0.569 51.453 52.037 -0.025 0.000 0.850 29 A CB 1.076 20.055 19.000 -0.034 0.000 1.207 29 A HN -0.016 nan 8.150 nan 0.000 0.495 30 V N 1.342 121.212 119.914 -0.074 0.000 2.357 30 V HA 0.525 4.624 4.120 -0.035 0.000 0.284 30 V C 0.393 176.360 176.094 -0.212 0.000 1.018 30 V CA -0.258 61.976 62.300 -0.110 0.000 0.841 30 V CB 0.997 32.799 31.823 -0.034 0.000 0.991 30 V HN 0.883 nan 8.190 nan 0.000 0.437 31 S N 4.602 119.968 115.700 -0.558 0.000 2.621 31 S HA 0.978 5.427 4.470 -0.035 0.000 0.302 31 S C -0.895 173.015 174.600 -1.149 0.000 1.093 31 S CA -0.440 57.150 58.200 -1.018 0.000 1.017 31 S CB 1.233 63.545 63.200 -1.479 0.000 1.077 31 S HN 0.648 nan 8.310 nan 0.000 0.517 32 F N -0.790 118.544 119.950 -1.027 0.000 2.773 32 F HA 0.684 5.187 4.527 -0.039 0.000 0.314 32 F C -0.499 175.156 175.800 -0.241 0.000 1.160 32 F CA -1.022 56.600 58.000 -0.630 0.000 0.920 32 F CB 0.909 39.691 39.000 -0.364 0.000 1.323 32 F HN 0.535 nan 8.300 nan 0.000 0.457 33 T N -0.861 113.863 114.554 0.283 0.000 2.942 33 T HA 0.851 5.180 4.350 -0.035 0.000 0.289 33 T C -1.402 173.527 174.700 0.381 0.000 1.044 33 T CA -0.691 61.556 62.100 0.246 0.000 1.023 33 T CB 2.184 71.180 68.868 0.213 0.000 1.123 33 T HN 1.339 nan 8.240 nan 0.000 0.512 34 Y N -1.458 118.902 120.300 0.100 0.000 2.638 34 Y HA 0.679 5.208 4.550 -0.036 0.000 0.335 34 Y C -1.181 174.756 175.900 0.061 0.000 1.155 34 Y CA -1.694 56.457 58.100 0.084 0.000 1.046 34 Y CB 0.508 39.027 38.460 0.098 0.000 1.303 34 Y HN 0.664 nan 8.280 nan 0.000 0.460 35 D N 1.391 121.893 120.400 0.170 0.000 2.339 35 D HA 0.131 4.750 4.640 -0.035 0.000 0.256 35 D C -1.040 175.327 176.300 0.110 0.000 1.214 35 D CA 0.442 54.480 54.000 0.064 0.000 0.877 35 D CB 0.666 41.516 40.800 0.083 0.000 1.111 35 D HN 0.659 nan 8.370 nan 0.000 0.478 36 D N 3.422 123.788 120.400 -0.057 0.000 2.514 36 D HA 0.112 4.731 4.640 -0.035 0.000 0.267 36 D C -0.169 176.152 176.300 0.035 0.000 1.165 36 D CA -0.492 53.520 54.000 0.019 0.000 0.958 36 D CB -0.654 40.043 40.800 -0.172 0.000 0.992 36 D HN 0.425 nan 8.370 nan 0.000 0.506 37 N N 2.707 121.448 118.700 0.067 0.000 2.705 37 N HA -0.256 4.463 4.740 -0.035 0.000 0.255 37 N C 0.980 176.503 175.510 0.023 0.000 1.008 37 N CA 1.832 54.910 53.050 0.047 0.000 0.742 37 N CB -1.109 37.408 38.487 0.050 0.000 0.906 37 N HN 0.728 nan 8.380 nan 0.000 0.541 38 G N -1.710 107.098 108.800 0.013 0.000 2.345 38 G HA2 -0.305 3.634 3.960 -0.035 0.000 0.218 38 G HA3 -0.305 3.634 3.960 -0.035 0.000 0.218 38 G C 0.160 175.051 174.900 -0.016 0.000 1.058 38 G CA 0.556 45.657 45.100 0.002 0.000 0.632 38 G HN 0.609 nan 8.290 nan 0.000 0.508 39 K N 1.097 121.479 120.400 -0.031 0.000 2.098 39 K HA 0.730 5.029 4.320 -0.035 0.000 0.244 39 K C 0.070 176.603 176.600 -0.110 0.000 1.014 39 K CA -0.157 56.097 56.287 -0.055 0.000 0.917 39 K CB 0.680 33.151 32.500 -0.049 0.000 1.072 39 K HN 0.113 nan 8.250 nan 0.000 0.477 40 T N 0.842 115.318 114.554 -0.129 0.000 2.770 40 T HA 0.482 4.811 4.350 -0.035 0.000 0.297 40 T C 0.153 174.656 174.700 -0.327 0.000 0.997 40 T CA -0.749 61.235 62.100 -0.194 0.000 0.949 40 T CB 0.946 69.754 68.868 -0.100 0.000 0.941 40 T HN 0.581 nan 8.240 nan 0.000 0.457 41 G N 2.768 111.138 108.800 -0.717 0.000 2.504 41 G HA2 0.649 4.587 3.960 -0.035 0.000 0.288 41 G HA3 0.649 4.587 3.960 -0.035 0.000 0.288 41 G C -0.579 173.935 174.900 -0.644 0.000 1.182 41 G CA -0.774 43.756 45.100 -0.949 0.000 0.894 41 G HN 0.599 nan 8.290 nan 0.000 0.521 42 R N -0.823 119.390 120.500 -0.479 0.000 2.686 42 R HA 0.670 4.989 4.340 -0.035 0.000 0.286 42 R C -0.237 175.562 176.300 -0.836 0.000 0.969 42 R CA -0.531 55.253 56.100 -0.527 0.000 0.898 42 R CB 2.503 32.516 30.300 -0.478 0.000 1.183 42 R HN 0.817 nan 8.270 nan 0.000 0.456 43 G N 0.227 108.341 108.800 -1.143 0.000 2.677 43 G HA2 0.745 4.684 3.960 -0.035 0.000 0.291 43 G HA3 0.745 4.684 3.960 -0.035 0.000 0.291 43 G C -1.887 172.001 174.900 -1.685 0.000 1.435 43 G CA -0.472 43.787 45.100 -1.401 0.000 0.826 43 G HN 0.667 nan 8.290 nan 0.000 0.491 44 A N -0.816 121.514 122.820 -0.816 0.000 2.589 44 A HA 0.923 5.222 4.320 -0.035 0.000 0.296 44 A C -0.682 176.868 177.584 -0.056 0.000 1.062 44 A CA -0.070 51.685 52.037 -0.469 0.000 0.686 44 A CB 1.535 20.348 19.000 -0.311 0.000 1.282 44 A HN 2.276 nan 8.150 nan 0.000 0.404 45 V N -0.558 119.385 119.914 0.049 0.000 3.102 45 V HA 0.933 5.032 4.120 -0.035 0.000 0.312 45 V C 0.273 176.389 176.094 0.037 0.000 1.135 45 V CA -0.207 62.147 62.300 0.090 0.000 1.022 45 V CB 1.320 33.224 31.823 0.135 0.000 1.056 45 V HN 1.852 nan 8.190 nan 0.000 0.436 46 S N 0.505 116.227 115.700 0.037 0.000 2.585 46 S HA 0.251 4.700 4.470 -0.035 0.000 0.273 46 S C 0.767 175.376 174.600 0.016 0.000 1.339 46 S CA 0.330 58.542 58.200 0.020 0.000 1.028 46 S CB 0.719 63.932 63.200 0.022 0.000 0.906 46 S HN 0.866 nan 8.310 nan 0.000 0.528 47 E N 1.690 121.895 120.200 0.007 0.000 2.160 47 E HA -0.220 4.109 4.350 -0.035 0.000 0.195 47 E C 1.914 178.516 176.600 0.003 0.000 0.991 47 E CA 1.577 57.979 56.400 0.003 0.000 0.810 47 E CB -0.221 29.480 29.700 0.002 0.000 0.742 47 E HN 0.925 nan 8.360 nan 0.000 0.466 48 K N 0.815 121.219 120.400 0.007 0.000 2.283 48 K HA -0.119 4.180 4.320 -0.035 0.000 0.202 48 K C 1.224 177.829 176.600 0.007 0.000 1.048 48 K CA 1.437 57.727 56.287 0.006 0.000 0.948 48 K CB 0.223 32.727 32.500 0.007 0.000 0.742 48 K HN -0.080 nan 8.250 nan 0.000 0.458 49 D N 0.814 121.222 120.400 0.014 0.000 2.350 49 D HA 0.102 4.721 4.640 -0.035 0.000 0.213 49 D C -0.232 176.076 176.300 0.013 0.000 1.031 49 D CA 0.207 54.219 54.000 0.020 0.000 0.861 49 D CB 0.624 41.447 40.800 0.039 0.000 0.926 49 D HN 0.372 nan 8.370 nan 0.000 0.520 50 A N 2.746 125.566 122.820 0.001 0.000 2.320 50 A HA 0.397 4.696 4.320 -0.035 0.000 0.287 50 A C -2.178 175.386 177.584 -0.033 0.000 1.181 50 A CA -1.066 50.958 52.037 -0.022 0.000 0.831 50 A CB 0.409 19.392 19.000 -0.028 0.000 1.102 50 A HN -0.081 nan 8.150 nan 0.000 0.513 51 P HA 0.068 nan 4.420 nan 0.000 0.272 51 P C 0.504 177.774 177.300 -0.051 0.000 1.223 51 P CA -0.349 62.723 63.100 -0.047 0.000 0.784 51 P CB 0.914 32.578 31.700 -0.060 0.000 0.923 52 K N 1.586 121.963 120.400 -0.038 0.000 2.127 52 K HA -0.264 4.035 4.320 -0.035 0.000 0.208 52 K C 1.770 178.344 176.600 -0.044 0.000 1.047 52 K CA 2.004 58.271 56.287 -0.034 0.000 0.927 52 K CB -0.173 32.312 32.500 -0.026 0.000 0.716 52 K HN 0.329 nan 8.250 nan 0.000 0.450 53 E N 0.795 120.963 120.200 -0.053 0.000 2.085 53 E HA -0.211 4.118 4.350 -0.035 0.000 0.194 53 E C 1.841 178.392 176.600 -0.081 0.000 0.994 53 E CA 1.251 57.614 56.400 -0.062 0.000 0.801 53 E CB -0.260 29.398 29.700 -0.071 0.000 0.743 53 E HN 0.348 nan 8.360 nan 0.000 0.453 54 L N -0.164 120.995 121.223 -0.107 0.000 2.109 54 L HA 0.014 4.333 4.340 -0.035 0.000 0.207 54 L C 2.053 178.872 176.870 -0.085 0.000 1.086 54 L CA 1.410 56.167 54.840 -0.140 0.000 0.760 54 L CB -0.291 41.647 42.059 -0.202 0.000 0.910 54 L HN 0.250 nan 8.230 nan 0.000 0.437 55 L N -0.755 120.432 121.223 -0.060 0.000 2.093 55 L HA -0.170 4.149 4.340 -0.035 0.000 0.208 55 L C 2.165 179.021 176.870 -0.024 0.000 1.085 55 L CA 1.007 55.826 54.840 -0.034 0.000 0.755 55 L CB -0.830 41.214 42.059 -0.025 0.000 0.904 55 L HN 0.272 nan 8.230 nan 0.000 0.435 56 D N 0.070 120.452 120.400 -0.029 0.000 2.117 56 D HA -0.203 4.416 4.640 -0.035 0.000 0.197 56 D C 2.306 178.597 176.300 -0.016 0.000 0.987 56 D CA 1.430 55.418 54.000 -0.020 0.000 0.829 56 D CB -0.146 40.641 40.800 -0.023 0.000 0.961 56 D HN 0.318 nan 8.370 nan 0.000 0.460 57 M N -0.094 119.489 119.600 -0.028 0.000 2.159 57 M HA -0.125 4.333 4.480 -0.035 0.000 0.263 57 M C 2.179 178.481 176.300 0.004 0.000 1.063 57 M CA 0.733 56.022 55.300 -0.019 0.000 1.110 57 M CB -0.142 32.432 32.600 -0.044 0.000 1.374 57 M HN 0.022 nan 8.290 nan 0.000 0.411 58 L N 0.718 121.941 121.223 -0.001 0.000 2.046 58 L HA -0.071 4.248 4.340 -0.035 0.000 0.208 58 L C 2.497 179.386 176.870 0.032 0.000 1.077 58 L CA 2.089 56.944 54.840 0.025 0.000 0.747 58 L CB -0.809 41.257 42.059 0.012 0.000 0.896 58 L HN 0.183 nan 8.230 nan 0.000 0.432 59 A N -0.429 122.401 122.820 0.017 0.000 1.930 59 A HA -0.220 4.079 4.320 -0.035 0.000 0.217 59 A C 2.527 180.123 177.584 0.021 0.000 1.175 59 A CA 1.608 53.656 52.037 0.018 0.000 0.627 59 A CB -0.635 18.370 19.000 0.009 0.000 0.815 59 A HN 0.515 nan 8.150 nan 0.000 0.443 60 R N -0.336 120.174 120.500 0.018 0.000 2.081 60 R HA -0.109 4.210 4.340 -0.035 0.000 0.235 60 R C 2.235 178.553 176.300 0.030 0.000 1.131 60 R CA 1.479 57.590 56.100 0.019 0.000 0.960 60 R CB -0.375 29.934 30.300 0.014 0.000 0.856 60 R HN 0.438 nan 8.270 nan 0.000 0.436 61 A N 0.804 123.650 122.820 0.044 0.000 1.930 61 A HA -0.104 4.195 4.320 -0.035 0.000 0.217 61 A C 1.772 179.390 177.584 0.057 0.000 1.175 61 A CA 1.243 53.318 52.037 0.062 0.000 0.627 61 A CB -0.258 18.802 19.000 0.101 0.000 0.815 61 A HN 0.328 nan 8.150 nan 0.000 0.443 62 E N -0.101 120.131 120.200 0.054 0.000 2.347 62 E HA -0.081 4.248 4.350 -0.035 0.000 0.196 62 E C 1.733 178.352 176.600 0.032 0.000 1.008 62 E CA 0.507 56.935 56.400 0.047 0.000 0.852 62 E CB -0.158 29.570 29.700 0.045 0.000 0.783 62 E HN 0.601 nan 8.360 nan 0.000 0.505 63 R N 0.748 121.264 120.500 0.027 0.000 2.300 63 R HA 0.088 4.407 4.340 -0.035 0.000 0.199 63 R C 0.285 176.595 176.300 0.017 0.000 0.920 63 R CA -0.054 56.058 56.100 0.019 0.000 1.046 63 R CB 0.268 30.577 30.300 0.015 0.000 0.984 63 R HN 0.174 nan 8.270 nan 0.000 0.493 64 E N 1.791 122.003 120.200 0.021 0.000 2.442 64 E HA -0.015 4.314 4.350 -0.035 0.000 0.262 64 E C -0.432 176.175 176.600 0.011 0.000 1.004 64 E CA 0.770 57.180 56.400 0.016 0.000 0.928 64 E CB 0.571 30.282 29.700 0.019 0.000 0.937 64 E HN -0.036 nan 8.360 nan 0.000 0.446 65 K N 2.786 123.190 120.400 0.007 0.000 2.207 65 K HA 0.211 4.510 4.320 -0.035 0.000 0.255 65 K C 0.107 176.708 176.600 0.001 0.000 0.941 65 K CA -1.037 55.253 56.287 0.004 0.000 0.825 65 K CB 1.700 34.202 32.500 0.004 0.000 1.119 65 K HN 0.302 nan 8.250 nan 0.000 0.430 66 K N 0.000 120.399 120.400 -0.001 0.000 2.780 66 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 66 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 66 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543