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 1wvl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKKGVLK KLRAVENELH 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 -0.033 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 V N 2.138 122.026 119.914 -0.042 0.000 2.607 2 V HA 0.500 4.620 4.120 0.000 0.000 0.289 2 V C 0.442 176.496 176.094 -0.066 0.000 1.053 2 V CA -0.310 61.960 62.300 -0.051 0.000 0.996 2 V CB 1.619 33.407 31.823 -0.058 0.000 0.995 2 V HN 0.420 nan 8.190 nan 0.000 0.476 3 K N 2.673 123.036 120.400 -0.062 0.000 2.378 3 K HA 0.578 4.898 4.320 0.000 0.000 0.252 3 K C -1.229 175.331 176.600 -0.067 0.000 0.931 3 K CA -0.795 55.450 56.287 -0.071 0.000 0.794 3 K CB 2.774 35.245 32.500 -0.048 0.000 1.181 3 K HN 0.458 nan 8.250 nan 0.000 0.425 4 V N 3.642 123.497 119.914 -0.099 0.000 2.385 4 V HA 0.175 4.295 4.120 0.000 0.000 0.269 4 V C -0.636 175.544 176.094 0.144 0.000 1.043 4 V CA -0.310 61.955 62.300 -0.058 0.000 0.906 4 V CB 0.276 31.928 31.823 -0.285 0.000 0.995 4 V HN 0.585 nan 8.190 nan 0.000 0.467 5 K N 8.057 128.537 120.400 0.133 0.000 2.262 5 K HA 0.496 4.816 4.320 0.000 0.000 0.282 5 K C -0.821 175.936 176.600 0.262 0.000 1.066 5 K CA -0.092 56.278 56.287 0.138 0.000 0.901 5 K CB 0.876 33.402 32.500 0.045 0.000 1.089 5 K HN 0.697 nan 8.250 nan 0.000 0.476 6 F N -0.245 119.741 119.950 0.060 0.000 2.706 6 F HA 0.616 5.143 4.527 0.000 0.000 0.328 6 F C -0.946 174.908 175.800 0.090 0.000 1.123 6 F CA -1.461 56.597 58.000 0.098 0.000 0.978 6 F CB 1.096 40.208 39.000 0.187 0.000 1.404 6 F HN 0.021 nan 8.300 nan 0.000 0.497 7 K N 0.383 120.854 120.400 0.118 0.000 2.316 7 K HA 0.456 4.776 4.320 0.000 0.000 0.251 7 K C -2.311 174.424 176.600 0.225 0.000 0.934 7 K CA -0.921 55.371 56.287 0.009 0.000 0.802 7 K CB 2.600 35.121 32.500 0.036 0.000 1.171 7 K HN 0.780 nan 8.250 nan 0.000 0.426 8 Y N 2.440 122.741 120.300 0.001 0.000 2.333 8 Y HA 0.160 4.710 4.550 0.000 0.000 0.324 8 Y C -0.833 175.092 175.900 0.042 0.000 1.033 8 Y CA -0.649 57.512 58.100 0.101 0.000 1.224 8 Y CB 0.728 39.309 38.460 0.202 0.000 1.120 8 Y HN 0.678 nan 8.280 nan 0.000 0.457 9 K N 4.693 124.899 120.400 -0.324 0.000 3.161 9 K HA -0.212 4.108 4.320 0.000 0.000 0.270 9 K C 0.934 177.467 176.600 -0.110 0.000 1.115 9 K CA 0.859 56.974 56.287 -0.287 0.000 0.789 9 K CB -1.594 30.675 32.500 -0.385 0.000 1.256 9 K HN 1.372 nan 8.250 nan 0.000 0.492 10 G N -0.334 108.429 108.800 -0.062 0.000 2.328 10 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 10 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 10 G C -0.011 174.875 174.900 -0.023 0.000 1.014 10 G CA 0.762 45.843 45.100 -0.032 0.000 0.620 10 G HN 0.380 nan 8.290 nan 0.000 0.530 11 E N 1.803 121.992 120.200 -0.018 0.000 2.331 11 E HA 0.381 4.731 4.350 0.000 0.000 0.272 11 E C 0.513 177.073 176.600 -0.067 0.000 1.036 11 E CA -0.270 56.116 56.400 -0.024 0.000 0.864 11 E CB 0.794 30.495 29.700 0.002 0.000 1.035 11 E HN 0.654 nan 8.360 nan 0.000 0.408 12 E N 1.858 122.005 120.200 -0.088 0.000 2.383 12 E HA 0.194 4.544 4.350 0.000 0.000 0.264 12 E C -0.198 176.253 176.600 -0.247 0.000 1.050 12 E CA 0.269 56.578 56.400 -0.151 0.000 0.896 12 E CB 0.881 30.521 29.700 -0.100 0.000 0.982 12 E HN 0.177 nan 8.360 nan 0.000 0.424 13 K N 1.653 121.777 120.400 -0.459 0.000 2.532 13 K HA 0.334 4.654 4.320 0.000 0.000 0.265 13 K C -1.096 175.212 176.600 -0.487 0.000 0.948 13 K CA -0.667 55.266 56.287 -0.590 0.000 0.842 13 K CB 2.164 34.016 32.500 -1.081 0.000 1.392 13 K HN 0.393 nan 8.250 nan 0.000 0.436 14 E N 1.810 121.874 120.200 -0.228 0.000 2.316 14 E HA 0.245 4.595 4.350 0.000 0.000 0.254 14 E C -1.170 175.401 176.600 -0.048 0.000 0.902 14 E CA -0.543 55.818 56.400 -0.065 0.000 0.801 14 E CB 2.226 31.890 29.700 -0.060 0.000 1.270 14 E HN 0.132 nan 8.360 nan 0.000 0.414 15 V N 1.740 121.646 119.914 -0.012 0.000 2.713 15 V HA 0.178 4.299 4.120 0.000 0.000 0.307 15 V C 0.034 176.032 176.094 -0.160 0.000 1.052 15 V CA -0.697 61.480 62.300 -0.204 0.000 0.967 15 V CB 1.876 33.389 31.823 -0.516 0.000 1.019 15 V HN 0.599 nan 8.190 nan 0.000 0.459 16 D N 2.052 122.372 120.400 -0.132 0.000 2.339 16 D HA 0.103 4.743 4.640 0.000 0.000 0.241 16 D C 1.521 177.744 176.300 -0.127 0.000 1.183 16 D CA 0.377 54.318 54.000 -0.098 0.000 0.859 16 D CB 1.666 42.434 40.800 -0.053 0.000 1.067 16 D HN 0.800 nan 8.370 nan 0.000 0.484 17 T N 0.619 115.083 114.554 -0.151 0.000 2.792 17 T HA -0.288 4.062 4.350 0.000 0.000 0.268 17 T C 1.598 176.227 174.700 -0.118 0.000 1.059 17 T CA 1.907 63.901 62.100 -0.176 0.000 1.136 17 T CB -0.360 68.418 68.868 -0.150 0.000 0.846 17 T HN 0.317 nan 8.240 nan 0.000 0.489 18 S N 0.391 116.046 115.700 -0.074 0.000 2.527 18 S HA 0.179 4.650 4.470 0.000 0.000 0.222 18 S C 1.758 176.347 174.600 -0.019 0.000 0.985 18 S CA 0.363 58.538 58.200 -0.042 0.000 0.921 18 S CB -0.249 62.934 63.200 -0.029 0.000 0.772 18 S HN 0.635 nan 8.310 nan 0.000 0.529 19 K N 0.588 120.977 120.400 -0.018 0.000 2.404 19 K HA 0.237 4.558 4.320 0.000 0.000 0.194 19 K C -0.237 176.405 176.600 0.070 0.000 1.023 19 K CA -0.156 56.151 56.287 0.033 0.000 1.094 19 K CB 0.121 32.653 32.500 0.052 0.000 0.841 19 K HN 0.269 nan 8.250 nan 0.000 0.523 20 I N 2.545 123.120 120.570 0.009 0.000 2.517 20 I HA -0.034 4.136 4.170 0.000 0.000 0.285 20 I C 0.988 177.145 176.117 0.066 0.000 1.106 20 I CA 0.620 61.940 61.300 0.033 0.000 1.402 20 I CB 1.192 39.111 38.000 -0.135 0.000 1.399 20 I HN 0.100 nan 8.210 nan 0.000 0.535 21 K N 5.504 125.976 120.400 0.119 0.000 2.228 21 K HA -0.028 4.292 4.320 0.000 0.000 0.202 21 K C 0.131 176.801 176.600 0.117 0.000 1.051 21 K CA 0.949 57.296 56.287 0.101 0.000 0.960 21 K CB 0.293 32.851 32.500 0.096 0.000 0.743 21 K HN 0.640 nan 8.250 nan 0.000 0.458 22 K N -1.336 119.166 120.400 0.169 0.000 2.639 22 K HA 0.341 4.661 4.320 0.000 0.000 0.279 22 K C -1.415 175.350 176.600 0.274 0.000 0.976 22 K CA -0.930 55.487 56.287 0.215 0.000 0.861 22 K CB 1.601 34.252 32.500 0.251 0.000 1.436 22 K HN -0.234 nan 8.250 nan 0.000 0.400 23 V N 0.308 120.380 119.914 0.263 0.000 3.040 23 V HA 0.812 4.932 4.120 0.000 0.000 0.312 23 V C -1.573 174.728 176.094 0.346 0.000 1.115 23 V CA -0.538 61.857 62.300 0.158 0.000 0.998 23 V CB 1.491 33.337 31.823 0.038 0.000 1.042 23 V HN 1.045 nan 8.190 nan 0.000 0.433 24 W N 1.117 122.451 121.300 0.058 0.000 3.298 24 W HA 0.714 5.374 4.660 0.000 0.000 0.302 24 W C -1.475 175.064 176.519 0.033 0.000 1.255 24 W CA -0.875 56.491 57.345 0.034 0.000 1.196 24 W CB 1.180 30.653 29.460 0.021 0.000 1.364 24 W HN 0.638 nan 8.180 nan 0.000 0.566 25 R N 1.713 122.328 120.500 0.193 0.000 2.474 25 R HA 0.704 5.045 4.340 0.000 0.000 0.295 25 R C -1.526 174.881 176.300 0.179 0.000 0.980 25 R CA -0.723 55.431 56.100 0.090 0.000 0.934 25 R CB 1.850 32.192 30.300 0.069 0.000 1.101 25 R HN 0.659 nan 8.270 nan 0.000 0.469 26 V N 4.824 124.802 119.914 0.108 0.000 2.384 26 V HA 0.350 4.470 4.120 0.000 0.000 0.257 26 V C 0.803 176.937 176.094 0.067 0.000 0.969 26 V CA 0.204 62.579 62.300 0.126 0.000 0.910 26 V CB 0.160 32.075 31.823 0.154 0.000 1.150 26 V HN 1.199 nan 8.190 nan 0.000 0.481 27 G N 3.680 112.514 108.800 0.058 0.000 2.650 27 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 27 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 27 G C 0.764 175.680 174.900 0.028 0.000 1.263 27 G CA 0.516 45.639 45.100 0.039 0.000 0.960 27 G HN 0.494 nan 8.290 nan 0.000 0.548 28 K N 0.424 120.837 120.400 0.021 0.000 2.314 28 K HA 0.286 4.606 4.320 0.000 0.000 0.198 28 K C 1.210 177.815 176.600 0.007 0.000 1.045 28 K CA 0.337 56.633 56.287 0.015 0.000 0.988 28 K CB 0.004 32.512 32.500 0.014 0.000 0.783 28 K HN 0.300 nan 8.250 nan 0.000 0.484 29 M N 1.448 121.050 119.600 0.003 0.000 2.248 29 M HA 0.071 4.551 4.480 0.000 0.000 0.337 29 M C -0.035 176.233 176.300 -0.052 0.000 1.121 29 M CA 0.039 55.328 55.300 -0.019 0.000 1.155 29 M CB 0.900 33.487 32.600 -0.022 0.000 1.514 29 M HN -0.256 nan 8.290 nan 0.000 0.452 30 V N 2.547 122.413 119.914 -0.080 0.000 2.305 30 V HA 0.273 4.393 4.120 0.000 0.000 0.275 30 V C 0.159 176.110 176.094 -0.239 0.000 1.020 30 V CA -0.510 61.717 62.300 -0.122 0.000 0.811 30 V CB 1.102 32.903 31.823 -0.038 0.000 1.031 30 V HN 0.919 nan 8.190 nan 0.000 0.439 31 S N 4.653 120.005 115.700 -0.580 0.000 2.669 31 S HA 0.924 5.394 4.470 0.000 0.000 0.270 31 S C -0.425 173.516 174.600 -1.098 0.000 1.225 31 S CA -0.311 57.314 58.200 -0.959 0.000 0.991 31 S CB 1.258 63.750 63.200 -1.179 0.000 0.987 31 S HN 0.719 nan 8.310 nan 0.000 0.552 32 F N -1.873 117.492 119.950 -0.975 0.000 3.122 32 F HA 0.722 5.249 4.527 0.000 0.000 0.325 32 F C -0.963 174.677 175.800 -0.266 0.000 1.162 32 F CA -1.100 56.518 58.000 -0.637 0.000 0.876 32 F CB 0.904 39.677 39.000 -0.379 0.000 1.429 32 F HN 0.576 nan 8.300 nan 0.000 0.484 33 T N -0.878 113.875 114.554 0.333 0.000 2.923 33 T HA 0.753 5.103 4.350 0.000 0.000 0.311 33 T C -1.626 173.282 174.700 0.346 0.000 1.183 33 T CA -0.705 61.542 62.100 0.246 0.000 1.020 33 T CB 1.985 70.961 68.868 0.181 0.000 1.165 33 T HN 1.363 nan 8.240 nan 0.000 0.482 34 Y N -0.941 119.434 120.300 0.125 0.000 2.665 34 Y HA 0.757 5.307 4.550 0.000 0.000 0.336 34 Y C -0.757 175.177 175.900 0.057 0.000 1.085 34 Y CA -1.619 56.531 58.100 0.083 0.000 1.096 34 Y CB 1.067 39.579 38.460 0.087 0.000 1.301 34 Y HN 0.623 nan 8.280 nan 0.000 0.493 35 D N 1.985 122.503 120.400 0.197 0.000 2.500 35 D HA 0.082 4.723 4.640 0.000 0.000 0.219 35 D C -0.835 175.560 176.300 0.158 0.000 1.137 35 D CA -0.230 53.824 54.000 0.090 0.000 0.946 35 D CB 0.140 40.987 40.800 0.078 0.000 1.022 35 D HN 0.735 nan 8.370 nan 0.000 0.518 36 D N 2.442 122.893 120.400 0.084 0.000 3.032 36 D HA 0.021 4.661 4.640 0.000 0.000 0.241 36 D C -0.376 175.975 176.300 0.085 0.000 1.196 36 D CA -0.534 53.571 54.000 0.175 0.000 0.927 36 D CB -0.609 40.265 40.800 0.124 0.000 1.129 36 D HN 0.184 nan 8.370 nan 0.000 0.458 37 N N 0.359 119.103 118.700 0.072 0.000 2.681 37 N HA -0.102 4.639 4.740 0.000 0.000 0.265 37 N C 1.029 176.553 175.510 0.024 0.000 1.157 37 N CA 0.818 53.895 53.050 0.046 0.000 0.674 37 N CB -1.258 37.258 38.487 0.048 0.000 0.887 37 N HN 0.664 nan 8.380 nan 0.000 0.557 38 G N -1.062 107.748 108.800 0.017 0.000 2.358 38 G HA2 -0.353 3.607 3.960 0.000 0.000 0.224 38 G HA3 -0.353 3.607 3.960 0.000 0.000 0.224 38 G C 0.119 175.013 174.900 -0.009 0.000 1.073 38 G CA 0.991 46.095 45.100 0.006 0.000 0.635 38 G HN 0.579 nan 8.290 nan 0.000 0.509 39 K N 0.756 121.142 120.400 -0.023 0.000 2.211 39 K HA 0.713 5.034 4.320 0.000 0.000 0.237 39 K C -0.070 176.474 176.600 -0.093 0.000 1.002 39 K CA -0.281 55.979 56.287 -0.045 0.000 0.885 39 K CB 0.824 33.300 32.500 -0.040 0.000 1.136 39 K HN 0.069 nan 8.250 nan 0.000 0.448 40 T N 1.088 115.580 114.554 -0.103 0.000 2.752 40 T HA 0.357 4.707 4.350 0.000 0.000 0.295 40 T C 0.163 174.689 174.700 -0.290 0.000 0.923 40 T CA -0.421 61.587 62.100 -0.153 0.000 1.112 40 T CB 0.182 68.998 68.868 -0.087 0.000 0.884 40 T HN 0.614 nan 8.240 nan 0.000 0.525 41 G N 3.793 112.256 108.800 -0.563 0.000 2.415 41 G HA2 0.515 4.476 3.960 0.000 0.000 0.317 41 G HA3 0.515 4.476 3.960 0.000 0.000 0.317 41 G C -0.178 174.196 174.900 -0.878 0.000 1.152 41 G CA -0.727 43.757 45.100 -1.027 0.000 0.956 41 G HN 0.547 nan 8.290 nan 0.000 0.458 42 R N 0.651 120.822 120.500 -0.548 0.000 2.549 42 R HA 0.754 5.094 4.340 0.000 0.000 0.267 42 R C 0.359 176.426 176.300 -0.388 0.000 1.045 42 R CA 0.300 56.176 56.100 -0.373 0.000 1.115 42 R CB 1.680 31.864 30.300 -0.193 0.000 1.121 42 R HN 0.714 nan 8.270 nan 0.000 0.543 43 G N -0.729 107.649 108.800 -0.703 0.000 2.519 43 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 43 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 43 G C -2.060 171.937 174.900 -1.504 0.000 1.507 43 G CA -0.180 44.286 45.100 -1.057 0.000 0.806 43 G HN 0.687 nan 8.290 nan 0.000 0.523 44 A N -0.533 121.825 122.820 -0.770 0.000 2.540 44 A HA 0.890 5.210 4.320 0.000 0.000 0.297 44 A C -1.594 175.942 177.584 -0.079 0.000 1.056 44 A CA -0.430 51.316 52.037 -0.484 0.000 0.700 44 A CB 1.952 20.772 19.000 -0.299 0.000 1.280 44 A HN 2.113 nan 8.150 nan 0.000 0.398 45 V N 2.212 122.143 119.914 0.028 0.000 2.841 45 V HA 0.698 4.818 4.120 0.000 0.000 0.310 45 V C 0.269 176.392 176.094 0.049 0.000 1.090 45 V CA 0.052 62.414 62.300 0.104 0.000 0.930 45 V CB 2.375 34.309 31.823 0.186 0.000 1.014 45 V HN 1.647 nan 8.190 nan 0.000 0.425 46 S N 3.405 119.131 115.700 0.043 0.000 2.560 46 S HA 0.090 4.560 4.470 0.000 0.000 0.284 46 S C 1.100 175.713 174.600 0.021 0.000 1.327 46 S CA 0.666 58.881 58.200 0.024 0.000 1.055 46 S CB 0.901 64.115 63.200 0.025 0.000 0.868 46 S HN 0.985 nan 8.310 nan 0.000 0.506 47 E N 2.684 122.891 120.200 0.011 0.000 2.108 47 E HA -0.343 4.008 4.350 0.000 0.000 0.203 47 E C 1.889 178.493 176.600 0.008 0.000 1.022 47 E CA 2.022 58.426 56.400 0.007 0.000 0.823 47 E CB -0.274 29.429 29.700 0.005 0.000 0.744 47 E HN 0.910 nan 8.360 nan 0.000 0.456 48 K N -0.489 119.917 120.400 0.011 0.000 2.280 48 K HA -0.126 4.194 4.320 0.000 0.000 0.202 48 K C 0.472 177.079 176.600 0.012 0.000 1.047 48 K CA 1.645 57.937 56.287 0.010 0.000 0.942 48 K CB 0.209 32.715 32.500 0.010 0.000 0.739 48 K HN 0.079 nan 8.250 nan 0.000 0.457 49 D N 1.022 121.433 120.400 0.019 0.000 2.559 49 D HA 0.176 4.817 4.640 0.000 0.000 0.234 49 D C -0.658 175.657 176.300 0.026 0.000 1.226 49 D CA -0.041 53.973 54.000 0.024 0.000 0.830 49 D CB 1.027 41.848 40.800 0.036 0.000 1.028 49 D HN 0.335 nan 8.370 nan 0.000 0.492 50 A N 2.297 125.124 122.820 0.012 0.000 2.304 50 A HA 0.551 4.871 4.320 0.000 0.000 0.323 50 A C -2.235 175.336 177.584 -0.021 0.000 1.195 50 A CA -1.239 50.797 52.037 -0.002 0.000 0.826 50 A CB 0.967 19.962 19.000 -0.008 0.000 1.184 50 A HN -0.114 nan 8.150 nan 0.000 0.496 51 P HA 0.042 nan 4.420 nan 0.000 0.268 51 P C 0.224 177.497 177.300 -0.046 0.000 1.208 51 P CA -0.113 62.962 63.100 -0.043 0.000 0.777 51 P CB 0.844 32.507 31.700 -0.062 0.000 0.875 52 K N 1.741 122.119 120.400 -0.037 0.000 2.097 52 K HA -0.189 4.131 4.320 0.000 0.000 0.206 52 K C 1.838 178.413 176.600 -0.041 0.000 1.049 52 K CA 1.608 57.875 56.287 -0.032 0.000 0.933 52 K CB -0.707 31.779 32.500 -0.024 0.000 0.717 52 K HN 0.360 nan 8.250 nan 0.000 0.442 53 E N -0.132 120.038 120.200 -0.051 0.000 2.268 53 E HA -0.109 4.242 4.350 0.000 0.000 0.195 53 E C 1.578 178.131 176.600 -0.078 0.000 0.995 53 E CA 0.571 56.936 56.400 -0.058 0.000 0.836 53 E CB -0.216 29.447 29.700 -0.061 0.000 0.763 53 E HN 0.267 nan 8.360 nan 0.000 0.491 54 L N -0.371 120.793 121.223 -0.098 0.000 2.209 54 L HA 0.091 4.431 4.340 0.000 0.000 0.207 54 L C 1.881 178.702 176.870 -0.082 0.000 1.094 54 L CA 1.218 55.979 54.840 -0.131 0.000 0.790 54 L CB -0.195 41.755 42.059 -0.182 0.000 0.932 54 L HN 0.194 nan 8.230 nan 0.000 0.447 55 L N -0.728 120.462 121.223 -0.055 0.000 2.109 55 L HA -0.137 4.203 4.340 0.000 0.000 0.207 55 L C 2.065 178.921 176.870 -0.023 0.000 1.086 55 L CA 0.922 55.743 54.840 -0.032 0.000 0.760 55 L CB -0.794 41.252 42.059 -0.023 0.000 0.910 55 L HN 0.261 nan 8.230 nan 0.000 0.437 56 D N 0.056 120.440 120.400 -0.027 0.000 2.144 56 D HA -0.173 4.467 4.640 0.000 0.000 0.199 56 D C 2.326 178.617 176.300 -0.015 0.000 0.984 56 D CA 1.304 55.292 54.000 -0.018 0.000 0.834 56 D CB -0.070 40.717 40.800 -0.021 0.000 0.955 56 D HN 0.307 nan 8.370 nan 0.000 0.465 57 M N 0.201 119.784 119.600 -0.027 0.000 2.117 57 M HA -0.102 4.378 4.480 0.000 0.000 0.262 57 M C 2.233 178.536 176.300 0.004 0.000 1.065 57 M CA 0.785 56.074 55.300 -0.018 0.000 1.114 57 M CB -0.072 32.502 32.600 -0.044 0.000 1.361 57 M HN 0.047 nan 8.290 nan 0.000 0.408 58 L N 0.594 121.816 121.223 -0.003 0.000 2.027 58 L HA -0.139 4.201 4.340 0.000 0.000 0.206 58 L C 2.488 179.376 176.870 0.030 0.000 1.074 58 L CA 2.185 57.037 54.840 0.019 0.000 0.745 58 L CB -1.082 40.977 42.059 0.001 0.000 0.898 58 L HN 0.260 nan 8.230 nan 0.000 0.433 59 A N 0.598 123.427 122.820 0.016 0.000 1.859 59 A HA -0.266 4.054 4.320 0.000 0.000 0.217 59 A C 2.279 179.876 177.584 0.023 0.000 1.198 59 A CA 2.001 54.049 52.037 0.018 0.000 0.629 59 A CB -0.695 18.310 19.000 0.009 0.000 0.830 59 A HN 0.521 nan 8.150 nan 0.000 0.446 60 R N -0.665 119.846 120.500 0.018 0.000 2.159 60 R HA -0.086 4.255 4.340 0.000 0.000 0.237 60 R C 2.369 178.688 176.300 0.032 0.000 1.131 60 R CA 1.039 57.151 56.100 0.021 0.000 0.982 60 R CB -0.436 29.872 30.300 0.015 0.000 0.868 60 R HN 0.560 nan 8.270 nan 0.000 0.453 61 A N 1.240 124.087 122.820 0.045 0.000 1.897 61 A HA -0.155 4.165 4.320 0.000 0.000 0.215 61 A C 1.840 179.464 177.584 0.066 0.000 1.181 61 A CA 1.126 53.204 52.037 0.067 0.000 0.620 61 A CB -0.201 18.859 19.000 0.101 0.000 0.821 61 A HN 0.270 nan 8.150 nan 0.000 0.443 62 E N -0.930 119.307 120.200 0.062 0.000 2.204 62 E HA -0.136 4.214 4.350 0.000 0.000 0.194 62 E C 2.249 178.872 176.600 0.039 0.000 0.989 62 E CA 0.768 57.202 56.400 0.056 0.000 0.824 62 E CB -0.071 29.660 29.700 0.053 0.000 0.756 62 E HN 0.564 nan 8.360 nan 0.000 0.477 63 R N 0.837 121.356 120.500 0.032 0.000 2.075 63 R HA -0.129 4.211 4.340 0.000 0.000 0.226 63 R C 2.017 178.330 176.300 0.022 0.000 1.114 63 R CA 1.118 57.233 56.100 0.024 0.000 0.972 63 R CB 0.113 30.425 30.300 0.019 0.000 0.869 63 R HN -0.060 nan 8.270 nan 0.000 0.437 64 E N 0.931 121.147 120.200 0.026 0.000 2.110 64 E HA -0.201 4.149 4.350 0.000 0.000 0.193 64 E C 1.730 178.344 176.600 0.022 0.000 0.988 64 E CA 1.474 57.887 56.400 0.023 0.000 0.804 64 E CB 0.042 29.758 29.700 0.027 0.000 0.745 64 E HN 0.226 nan 8.360 nan 0.000 0.458 65 K N 0.377 120.794 120.400 0.028 0.000 2.001 65 K HA -0.175 4.145 4.320 0.000 0.000 0.208 65 K C 2.193 178.803 176.600 0.017 0.000 1.048 65 K CA 1.505 57.806 56.287 0.023 0.000 0.932 65 K CB -0.146 32.374 32.500 0.034 0.000 0.715 65 K HN -0.038 nan 8.250 nan 0.000 0.437 66 K N -0.109 120.303 120.400 0.020 0.000 2.074 66 K HA -0.155 4.165 4.320 0.000 0.000 0.209 66 K C 2.025 178.632 176.600 0.012 0.000 1.048 66 K CA 1.853 58.150 56.287 0.016 0.000 0.926 66 K CB -0.467 32.044 32.500 0.017 0.000 0.713 66 K HN 0.350 nan 8.250 nan 0.000 0.444 67 G N 0.435 109.242 108.800 0.012 0.000 2.480 67 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 67 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 67 G C 1.488 176.393 174.900 0.007 0.000 1.200 67 G CA 1.103 46.209 45.100 0.009 0.000 0.782 67 G HN 0.217 nan 8.290 nan 0.000 0.554 68 V N 0.574 120.492 119.914 0.007 0.000 2.392 68 V HA -0.161 3.960 4.120 0.000 0.000 0.249 68 V C 2.771 178.866 176.094 0.002 0.000 1.059 68 V CA 1.617 63.919 62.300 0.004 0.000 1.051 68 V CB -0.497 31.327 31.823 0.003 0.000 0.658 68 V HN 0.278 nan 8.190 nan 0.000 0.455 69 L N 0.208 121.433 121.223 0.004 0.000 2.005 69 L HA -0.121 4.220 4.340 0.000 0.000 0.207 69 L C 2.536 179.409 176.870 0.004 0.000 1.072 69 L CA 1.948 56.789 54.840 0.003 0.000 0.744 69 L CB -0.720 41.342 42.059 0.005 0.000 0.895 69 L HN 0.199 nan 8.230 nan 0.000 0.433 70 K N 0.123 120.526 120.400 0.006 0.000 2.211 70 K HA -0.257 4.063 4.320 0.000 0.000 0.204 70 K C 2.120 178.722 176.600 0.005 0.000 1.047 70 K CA 1.634 57.925 56.287 0.006 0.000 0.935 70 K CB -0.050 32.454 32.500 0.007 0.000 0.728 70 K HN 0.344 nan 8.250 nan 0.000 0.452 71 K N -0.049 120.353 120.400 0.004 0.000 2.137 71 K HA -0.062 4.258 4.320 0.000 0.000 0.202 71 K C 2.141 178.742 176.600 0.001 0.000 1.052 71 K CA 0.288 56.576 56.287 0.002 0.000 0.961 71 K CB 0.039 32.540 32.500 0.002 0.000 0.741 71 K HN -0.008 nan 8.250 nan 0.000 0.452 72 L N 1.381 122.605 121.223 0.001 0.000 2.044 72 L HA -0.019 4.321 4.340 0.000 0.000 0.205 72 L C 2.302 179.174 176.870 0.002 0.000 1.075 72 L CA 1.502 56.342 54.840 0.000 0.000 0.747 72 L CB -0.641 41.417 42.059 -0.002 0.000 0.903 72 L HN 0.047 nan 8.230 nan 0.000 0.435 73 R N -0.265 120.237 120.500 0.004 0.000 2.103 73 R HA -0.170 4.170 4.340 0.000 0.000 0.242 73 R C 2.186 178.491 176.300 0.008 0.000 1.142 73 R CA 1.627 57.731 56.100 0.007 0.000 0.960 73 R CB -0.836 29.469 30.300 0.008 0.000 0.858 73 R HN 0.473 nan 8.270 nan 0.000 0.439 74 A N -0.444 122.379 122.820 0.006 0.000 1.851 74 A HA -0.167 4.154 4.320 0.000 0.000 0.216 74 A C 2.232 179.817 177.584 0.003 0.000 1.195 74 A CA 2.078 54.118 52.037 0.004 0.000 0.622 74 A CB -0.940 18.061 19.000 0.002 0.000 0.831 74 A HN 0.161 nan 8.150 nan 0.000 0.444 75 V N 0.234 120.149 119.914 0.001 0.000 2.568 75 V HA -0.295 3.826 4.120 0.000 0.000 0.253 75 V C 2.237 178.333 176.094 0.003 0.000 1.072 75 V CA 2.313 64.613 62.300 -0.001 0.000 1.084 75 V CB -1.167 30.655 31.823 -0.001 0.000 0.676 75 V HN 0.643 nan 8.190 nan 0.000 0.469 76 E N 0.703 120.908 120.200 0.009 0.000 2.046 76 E HA -0.167 4.183 4.350 0.000 0.000 0.190 76 E C 2.001 178.618 176.600 0.028 0.000 0.982 76 E CA 1.397 57.807 56.400 0.016 0.000 0.800 76 E CB -0.280 29.430 29.700 0.016 0.000 0.756 76 E HN 0.628 nan 8.360 nan 0.000 0.449 77 N N 0.902 119.620 118.700 0.030 0.000 2.443 77 N HA -0.115 4.625 4.740 0.000 0.000 0.184 77 N C 0.969 176.488 175.510 0.015 0.000 1.037 77 N CA 0.658 53.737 53.050 0.048 0.000 0.896 77 N CB 0.116 38.629 38.487 0.043 0.000 0.959 77 N HN 0.182 nan 8.380 nan 0.000 0.442 78 E N -0.305 119.890 120.200 -0.009 0.000 2.502 78 E HA 0.048 4.398 4.350 0.000 0.000 0.194 78 E C 0.590 177.164 176.600 -0.044 0.000 1.062 78 E CA 0.369 56.743 56.400 -0.043 0.000 0.867 78 E CB 0.227 29.909 29.700 -0.030 0.000 0.888 78 E HN 0.450 nan 8.360 nan 0.000 0.510 79 L N -1.074 120.148 121.223 -0.002 0.000 2.858 79 L HA 0.230 4.570 4.340 0.000 0.000 0.251 79 L C 0.274 177.207 176.870 0.104 0.000 1.149 79 L CA -0.211 54.643 54.840 0.024 0.000 0.955 79 L CB -0.145 41.929 42.059 0.026 0.000 1.289 79 L HN 0.159 nan 8.230 nan 0.000 0.542 80 H N 0.000 119.069 119.070 -0.002 0.000 2.539 80 H HA 0.000 4.556 4.556 0.000 0.000 0.296 80 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 80 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 80 H HN 0.000 nan 8.280 nan 0.000 0.496