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 1frs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFEEFVLV DNGGTGDVKV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSANNRKYTV KVEVPKVATQ VQGGVELPVA AWRSYMNMEL TIPVFATNDD DATA SEQUENCE CALIVKALQG TFKTGNPIAT AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 S N 0.761 116.487 115.700 0.044 0.000 2.240 2 S HA 0.277 4.747 4.470 -0.000 0.000 0.281 2 S C -0.101 174.547 174.600 0.079 0.000 0.842 2 S CA 0.168 58.401 58.200 0.055 0.000 0.942 2 S CB -0.327 62.900 63.200 0.046 0.000 1.241 2 S HN 1.687 nan 8.310 nan 0.000 0.407 3 N N 2.879 121.629 118.700 0.084 0.000 2.515 3 N HA 0.066 4.806 4.740 -0.000 0.000 0.185 3 N C 0.115 175.762 175.510 0.228 0.000 1.109 3 N CA -0.023 53.096 53.050 0.116 0.000 0.903 3 N CB -0.184 38.354 38.487 0.085 0.000 0.969 3 N HN 0.487 nan 8.380 nan 0.000 0.450 4 F N 2.218 122.140 119.950 -0.047 0.000 2.516 4 F HA 0.308 4.835 4.527 -0.000 0.000 0.351 4 F C 0.109 175.906 175.800 -0.004 0.000 1.208 4 F CA -1.034 56.900 58.000 -0.109 0.000 1.073 4 F CB -1.048 37.740 39.000 -0.353 0.000 1.203 4 F HN 0.080 nan 8.300 nan 0.000 0.602 5 E N 2.853 123.322 120.200 0.449 0.000 2.413 5 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 5 E C -1.200 175.697 176.600 0.495 0.000 0.958 5 E CA -0.914 55.661 56.400 0.291 0.000 0.779 5 E CB 1.873 31.710 29.700 0.227 0.000 1.278 5 E HN 0.606 nan 8.360 nan 0.000 0.456 6 E N 1.741 122.110 120.200 0.282 0.000 2.373 6 E HA 0.449 4.798 4.350 -0.000 0.000 0.263 6 E C -0.572 176.225 176.600 0.328 0.000 1.073 6 E CA -0.407 56.159 56.400 0.278 0.000 0.894 6 E CB 0.658 30.409 29.700 0.085 0.000 1.008 6 E HN 0.329 nan 8.360 nan 0.000 0.420 7 F N -0.711 119.262 119.950 0.038 0.000 2.779 7 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 7 F C -1.646 174.112 175.800 -0.071 0.000 1.164 7 F CA -1.584 56.401 58.000 -0.026 0.000 0.924 7 F CB 0.946 39.915 39.000 -0.052 0.000 1.348 7 F HN 0.325 nan 8.300 nan 0.000 0.467 8 V N 3.431 123.383 119.914 0.064 0.000 2.350 8 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 8 V C -0.008 176.056 176.094 -0.050 0.000 1.028 8 V CA -0.374 61.864 62.300 -0.103 0.000 0.860 8 V CB 1.064 32.868 31.823 -0.031 0.000 0.990 8 V HN 0.990 nan 8.190 nan 0.000 0.453 9 L N 7.378 128.447 121.223 -0.257 0.000 2.209 9 L HA 0.369 4.709 4.340 -0.000 0.000 0.207 9 L C 0.493 177.305 176.870 -0.096 0.000 1.094 9 L CA 1.685 56.446 54.840 -0.131 0.000 0.790 9 L CB 0.404 42.312 42.059 -0.253 0.000 0.932 9 L HN 0.507 nan 8.230 nan 0.000 0.447 10 V N 1.439 121.253 119.914 -0.166 0.000 2.349 10 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 10 V C -1.019 175.021 176.094 -0.091 0.000 1.014 10 V CA -0.736 61.491 62.300 -0.121 0.000 0.826 10 V CB 1.004 32.723 31.823 -0.174 0.000 1.009 10 V HN 0.104 nan 8.190 nan 0.000 0.431 11 D N 4.008 124.380 120.400 -0.046 0.000 2.468 11 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 11 D C 0.236 176.521 176.300 -0.025 0.000 1.155 11 D CA -0.031 53.949 54.000 -0.032 0.000 0.924 11 D CB 0.345 41.137 40.800 -0.013 0.000 1.029 11 D HN 0.351 nan 8.370 nan 0.000 0.515 12 N N 2.653 121.333 118.700 -0.034 0.000 3.271 12 N HA 0.284 5.024 4.740 -0.000 0.000 0.303 12 N C 1.163 176.661 175.510 -0.020 0.000 1.415 12 N CA 0.352 53.387 53.050 -0.024 0.000 1.159 12 N CB 0.554 39.023 38.487 -0.029 0.000 1.432 12 N HN 0.651 nan 8.380 nan 0.000 0.521 13 G N 0.913 109.704 108.800 -0.015 0.000 5.059 13 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.336 13 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.336 13 G C 0.721 175.612 174.900 -0.015 0.000 1.364 13 G CA 0.616 45.709 45.100 -0.012 0.000 1.020 13 G HN 0.650 nan 8.290 nan 0.000 0.807 14 G N -1.456 107.333 108.800 -0.018 0.000 3.193 14 G HA2 0.481 4.441 3.960 -0.000 0.000 0.183 14 G HA3 0.481 4.441 3.960 -0.000 0.000 0.183 14 G C 0.323 175.209 174.900 -0.025 0.000 1.254 14 G CA 1.277 46.365 45.100 -0.020 0.000 0.898 14 G HN 1.658 nan 8.290 nan 0.000 0.816 15 T N -0.447 114.092 114.554 -0.024 0.000 2.929 15 T HA 0.525 4.875 4.350 -0.000 0.000 0.331 15 T C 0.773 175.454 174.700 -0.031 0.000 1.120 15 T CA -0.075 62.011 62.100 -0.024 0.000 0.973 15 T CB 0.878 69.736 68.868 -0.017 0.000 1.036 15 T HN 1.472 nan 8.240 nan 0.000 0.502 16 G N 2.638 111.413 108.800 -0.041 0.000 2.470 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.286 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.286 16 G C -0.693 174.162 174.900 -0.076 0.000 1.115 16 G CA -0.905 44.163 45.100 -0.054 0.000 1.122 16 G HN 0.732 nan 8.290 nan 0.000 0.522 17 D N -0.510 119.839 120.400 -0.085 0.000 2.264 17 D HA 0.463 5.103 4.640 -0.000 0.000 0.250 17 D C 0.612 176.808 176.300 -0.174 0.000 1.113 17 D CA -0.172 53.762 54.000 -0.110 0.000 0.871 17 D CB 1.787 42.539 40.800 -0.079 0.000 1.167 17 D HN 0.179 nan 8.370 nan 0.000 0.447 18 V N 3.581 123.340 119.914 -0.257 0.000 2.353 18 V HA 0.178 4.298 4.120 -0.000 0.000 0.264 18 V C 0.441 176.314 176.094 -0.368 0.000 1.049 18 V CA -0.482 61.566 62.300 -0.419 0.000 0.896 18 V CB 0.455 31.825 31.823 -0.756 0.000 1.025 18 V HN 0.335 nan 8.190 nan 0.000 0.475 19 K N 3.927 124.152 120.400 -0.292 0.000 2.123 19 K HA 0.769 5.089 4.320 -0.000 0.000 0.259 19 K C -1.457 174.968 176.600 -0.292 0.000 0.960 19 K CA -0.551 55.576 56.287 -0.266 0.000 0.872 19 K CB 2.143 34.544 32.500 -0.165 0.000 1.079 19 K HN 0.427 nan 8.250 nan 0.000 0.440 20 V N 2.442 122.133 119.914 -0.371 0.000 2.656 20 V HA 0.691 4.811 4.120 -0.000 0.000 0.307 20 V C -0.961 175.058 176.094 -0.125 0.000 1.051 20 V CA -0.548 61.572 62.300 -0.300 0.000 0.893 20 V CB 1.662 33.167 31.823 -0.531 0.000 0.999 20 V HN 1.003 nan 8.190 nan 0.000 0.426 21 A N 7.401 130.244 122.820 0.038 0.000 2.354 21 A HA 0.997 5.317 4.320 -0.000 0.000 0.321 21 A C -2.878 174.759 177.584 0.089 0.000 1.125 21 A CA -2.016 50.073 52.037 0.087 0.000 0.799 21 A CB 1.806 20.794 19.000 -0.020 0.000 1.293 21 A HN 0.564 nan 8.150 nan 0.000 0.452 22 P HA 0.095 nan 4.420 nan 0.000 0.268 22 P C 0.362 177.467 177.300 -0.326 0.000 1.204 22 P CA 0.460 63.184 63.100 -0.626 0.000 0.768 22 P CB 1.151 32.021 31.700 -1.383 0.000 0.842 23 S N 1.101 116.681 115.700 -0.200 0.000 2.769 23 S HA 0.192 4.662 4.470 -0.000 0.000 0.258 23 S C 0.445 175.041 174.600 -0.007 0.000 1.080 23 S CA -0.057 58.106 58.200 -0.062 0.000 0.943 23 S CB 0.157 63.370 63.200 0.022 0.000 0.893 23 S HN 0.475 nan 8.310 nan 0.000 0.490 24 N N -0.526 118.212 118.700 0.063 0.000 2.636 24 N HA 0.440 5.180 4.740 -0.000 0.000 0.261 24 N C -2.165 173.531 175.510 0.309 0.000 1.195 24 N CA -0.599 52.539 53.050 0.146 0.000 0.902 24 N CB 1.517 40.079 38.487 0.125 0.000 1.627 24 N HN 0.077 nan 8.380 nan 0.000 0.491 25 F N 1.342 121.347 119.950 0.090 0.000 2.811 25 F HA 0.585 5.112 4.527 -0.000 0.000 0.342 25 F C -0.155 175.657 175.800 0.020 0.000 1.203 25 F CA -0.571 57.469 58.000 0.068 0.000 1.173 25 F CB -0.080 38.997 39.000 0.128 0.000 1.094 25 F HN 0.549 nan 8.300 nan 0.000 0.510 26 A N 0.949 123.824 122.820 0.091 0.000 2.454 26 A HA 0.329 4.649 4.320 -0.000 0.000 0.260 26 A C 0.807 178.333 177.584 -0.097 0.000 1.106 26 A CA 0.631 52.654 52.037 -0.024 0.000 0.780 26 A CB -0.583 18.426 19.000 0.015 0.000 1.044 26 A HN 0.675 nan 8.150 nan 0.000 0.498 27 N N 0.811 119.410 118.700 -0.169 0.000 2.741 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 27 N C 0.756 176.123 175.510 -0.238 0.000 1.115 27 N CA 1.327 54.273 53.050 -0.172 0.000 0.724 27 N CB -1.342 37.092 38.487 -0.088 0.000 1.090 27 N HN 2.060 nan 8.380 nan 0.000 0.558 28 G N -1.579 106.938 108.800 -0.472 0.000 2.143 28 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 28 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 28 G C 0.056 174.857 174.900 -0.165 0.000 0.991 28 G CA 0.324 45.130 45.100 -0.491 0.000 0.689 28 G HN 1.184 nan 8.290 nan 0.000 0.522 29 V N -2.526 117.351 119.914 -0.061 0.000 2.459 29 V HA 0.934 5.054 4.120 -0.000 0.000 0.295 29 V C 0.357 176.601 176.094 0.250 0.000 1.029 29 V CA -0.701 61.660 62.300 0.101 0.000 0.874 29 V CB 1.677 33.554 31.823 0.091 0.000 0.985 29 V HN 1.636 nan 8.190 nan 0.000 0.438 30 A N 3.623 126.579 122.820 0.226 0.000 2.276 30 A HA 0.669 4.989 4.320 -0.000 0.000 0.300 30 A C -0.030 177.628 177.584 0.124 0.000 1.235 30 A CA -0.417 51.597 52.037 -0.038 0.000 0.867 30 A CB 0.451 19.146 19.000 -0.509 0.000 1.137 30 A HN 1.013 nan 8.150 nan 0.000 0.527 31 E N 2.938 123.243 120.200 0.175 0.000 2.187 31 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 31 E C -1.517 175.270 176.600 0.311 0.000 0.896 31 E CA -0.503 56.085 56.400 0.314 0.000 0.766 31 E CB 1.114 30.952 29.700 0.229 0.000 1.142 31 E HN 0.764 nan 8.360 nan 0.000 0.408 32 W N 6.179 127.606 121.300 0.213 0.000 2.785 32 W HA 0.389 5.048 4.660 -0.000 0.000 0.333 32 W C -0.293 176.256 176.519 0.050 0.000 1.062 32 W CA -0.831 56.591 57.345 0.128 0.000 1.233 32 W CB 1.811 31.347 29.460 0.126 0.000 1.413 32 W HN 0.409 nan 8.180 nan 0.000 0.489 33 I N 0.120 120.827 120.570 0.228 0.000 3.042 33 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 33 I C 0.272 176.424 176.117 0.059 0.000 1.117 33 I CA -0.923 60.457 61.300 0.132 0.000 1.003 33 I CB 0.965 39.026 38.000 0.103 0.000 1.228 33 I HN 0.350 nan 8.210 nan 0.000 0.443 34 S N 2.320 118.052 115.700 0.053 0.000 2.596 34 S HA 0.256 4.726 4.470 -0.000 0.000 0.262 34 S C 0.585 175.188 174.600 0.005 0.000 1.218 34 S CA -0.184 58.016 58.200 -0.001 0.000 0.998 34 S CB 0.266 63.492 63.200 0.044 0.000 1.060 34 S HN 0.741 nan 8.310 nan 0.000 0.552 35 S N 0.946 116.639 115.700 -0.010 0.000 2.438 35 S HA 0.430 4.900 4.470 -0.000 0.000 0.227 35 S C -0.677 173.925 174.600 0.002 0.000 1.265 35 S CA -0.753 57.441 58.200 -0.010 0.000 1.265 35 S CB -1.643 61.540 63.200 -0.028 0.000 0.987 35 S HN 0.621 nan 8.310 nan 0.000 0.502 36 N N 0.101 118.813 118.700 0.019 0.000 2.989 36 N HA 0.481 5.221 4.740 -0.000 0.000 0.338 36 N C -0.486 175.029 175.510 0.008 0.000 1.369 36 N CA -0.838 52.221 53.050 0.015 0.000 0.794 36 N CB 0.682 39.187 38.487 0.029 0.000 1.359 36 N HN 0.275 nan 8.380 nan 0.000 0.609 37 S N -0.603 115.097 115.700 0.001 0.000 2.600 37 S HA 0.234 4.704 4.470 -0.000 0.000 0.265 37 S C 1.024 175.626 174.600 0.003 0.000 1.325 37 S CA -0.452 57.748 58.200 0.000 0.000 1.002 37 S CB 1.296 64.492 63.200 -0.005 0.000 0.921 37 S HN 0.522 nan 8.310 nan 0.000 0.554 38 R N 1.215 121.719 120.500 0.007 0.000 2.159 38 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 38 R C 2.337 178.640 176.300 0.005 0.000 1.131 38 R CA 1.626 57.734 56.100 0.013 0.000 0.982 38 R CB -0.839 29.471 30.300 0.017 0.000 0.868 38 R HN 0.879 nan 8.270 nan 0.000 0.453 39 S N -0.749 114.949 115.700 -0.002 0.000 2.500 39 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 39 S C 1.259 175.839 174.600 -0.032 0.000 0.989 39 S CA 1.008 59.201 58.200 -0.012 0.000 0.951 39 S CB -0.004 63.188 63.200 -0.013 0.000 0.759 39 S HN 0.471 nan 8.310 nan 0.000 0.523 40 Q N -0.495 119.284 119.800 -0.034 0.000 2.081 40 Q HA 0.442 4.782 4.340 -0.000 0.000 0.220 40 Q C 0.214 176.180 176.000 -0.056 0.000 0.775 40 Q CA 0.074 55.840 55.803 -0.062 0.000 0.983 40 Q CB 1.070 29.778 28.738 -0.051 0.000 1.188 40 Q HN 0.561 nan 8.270 nan 0.000 0.458 41 A N 0.477 123.289 122.820 -0.013 0.000 2.386 41 A HA 0.340 4.660 4.320 -0.000 0.000 0.248 41 A C -0.685 176.916 177.584 0.028 0.000 1.082 41 A CA -0.167 51.897 52.037 0.045 0.000 0.789 41 A CB 0.094 19.132 19.000 0.063 0.000 1.025 41 A HN 0.156 nan 8.150 nan 0.000 0.490 42 Y N 0.547 120.810 120.300 -0.062 0.000 2.385 42 Y HA 0.380 4.930 4.550 -0.000 0.000 0.346 42 Y C 0.832 176.711 175.900 -0.035 0.000 1.270 42 Y CA 1.125 59.183 58.100 -0.069 0.000 1.472 42 Y CB 0.621 39.028 38.460 -0.088 0.000 1.354 42 Y HN 0.712 nan 8.280 nan 0.000 0.611 43 K N 0.330 120.807 120.400 0.128 0.000 2.557 43 K HA 0.708 5.028 4.320 -0.000 0.000 0.261 43 K C -2.430 174.252 176.600 0.137 0.000 0.932 43 K CA -0.592 55.773 56.287 0.131 0.000 0.829 43 K CB 1.869 34.432 32.500 0.105 0.000 1.358 43 K HN 0.473 nan 8.250 nan 0.000 0.430 44 V N 2.190 122.229 119.914 0.209 0.000 2.841 44 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 44 V C -1.093 175.245 176.094 0.407 0.000 1.090 44 V CA -0.351 62.073 62.300 0.208 0.000 0.930 44 V CB 2.383 34.237 31.823 0.050 0.000 1.014 44 V HN 1.030 nan 8.190 nan 0.000 0.425 45 T N 0.520 115.277 114.554 0.337 0.000 2.900 45 T HA 0.707 5.057 4.350 -0.000 0.000 0.303 45 T C -1.021 173.885 174.700 0.343 0.000 1.142 45 T CA -0.716 61.627 62.100 0.406 0.000 1.007 45 T CB 1.576 70.611 68.868 0.278 0.000 1.156 45 T HN 0.890 nan 8.240 nan 0.000 0.490 46 C N 2.058 121.589 119.300 0.386 0.000 3.086 46 C HA 0.954 5.414 4.460 -0.000 0.000 0.311 46 C C -1.211 173.915 174.990 0.227 0.000 1.260 46 C CA 0.150 59.353 59.018 0.308 0.000 1.426 46 C CB 0.857 28.841 27.740 0.407 0.000 1.826 46 C HN 1.537 nan 8.230 nan 0.000 0.474 47 S N 2.615 118.421 115.700 0.176 0.000 2.552 47 S HA 0.785 5.255 4.470 -0.000 0.000 0.272 47 S C -1.435 173.170 174.600 0.008 0.000 1.150 47 S CA -0.644 57.612 58.200 0.093 0.000 0.849 47 S CB 0.860 64.092 63.200 0.054 0.000 1.113 47 S HN 1.613 nan 8.310 nan 0.000 0.458 48 V N 0.126 119.985 119.914 -0.091 0.000 2.709 48 V HA 0.909 5.029 4.120 -0.000 0.000 0.308 48 V C -0.325 175.654 176.094 -0.192 0.000 1.062 48 V CA -1.017 61.111 62.300 -0.286 0.000 0.901 48 V CB 1.407 32.937 31.823 -0.488 0.000 1.003 48 V HN 1.269 nan 8.190 nan 0.000 0.425 49 R N 2.113 122.501 120.500 -0.186 0.000 2.808 49 R HA 0.698 5.038 4.340 -0.000 0.000 0.272 49 R C -0.918 175.303 176.300 -0.131 0.000 0.995 49 R CA -0.902 55.123 56.100 -0.126 0.000 0.917 49 R CB 2.269 32.520 30.300 -0.081 0.000 1.217 49 R HN 0.650 nan 8.270 nan 0.000 0.471 50 Q N 2.057 121.796 119.800 -0.102 0.000 2.681 50 Q HA 0.110 4.450 4.340 -0.000 0.000 0.222 50 Q C 0.541 176.498 176.000 -0.071 0.000 1.258 50 Q CA -0.132 55.615 55.803 -0.094 0.000 1.014 50 Q CB 0.810 29.499 28.738 -0.081 0.000 1.384 50 Q HN 0.842 nan 8.270 nan 0.000 0.570 51 S N 1.898 117.559 115.700 -0.065 0.000 2.534 51 S HA -0.153 4.317 4.470 -0.000 0.000 0.217 51 S C 1.174 175.754 174.600 -0.033 0.000 1.097 51 S CA 1.015 59.190 58.200 -0.043 0.000 1.288 51 S CB -0.773 62.407 63.200 -0.033 0.000 1.109 51 S HN 0.630 nan 8.310 nan 0.000 0.398 52 S N 0.639 116.323 115.700 -0.027 0.000 2.602 52 S HA 0.530 5.000 4.470 -0.000 0.000 0.257 52 S C 1.271 175.852 174.600 -0.032 0.000 1.250 52 S CA 0.064 58.253 58.200 -0.019 0.000 0.986 52 S CB 0.074 63.270 63.200 -0.007 0.000 1.040 52 S HN 1.141 nan 8.310 nan 0.000 0.562 53 A N 0.718 123.525 122.820 -0.022 0.000 2.235 53 A HA 0.195 4.515 4.320 -0.000 0.000 0.208 53 A C 1.100 178.645 177.584 -0.066 0.000 1.172 53 A CA 0.390 52.407 52.037 -0.034 0.000 0.786 53 A CB -0.653 18.340 19.000 -0.012 0.000 0.804 53 A HN 0.717 nan 8.150 nan 0.000 0.479 54 N N 0.070 118.731 118.700 -0.064 0.000 2.177 54 N HA 0.141 4.881 4.740 -0.000 0.000 0.218 54 N C -1.055 174.360 175.510 -0.157 0.000 1.182 54 N CA 0.057 53.033 53.050 -0.124 0.000 0.882 54 N CB 0.374 38.861 38.487 -0.000 0.000 1.052 54 N HN 0.592 nan 8.380 nan 0.000 0.519 55 N N -0.432 118.202 118.700 -0.110 0.000 2.825 55 N HA 0.466 5.206 4.740 -0.000 0.000 0.253 55 N C -0.999 174.460 175.510 -0.085 0.000 1.426 55 N CA -0.645 52.353 53.050 -0.087 0.000 0.851 55 N CB 1.707 40.172 38.487 -0.037 0.000 1.470 55 N HN -0.153 nan 8.380 nan 0.000 0.517 56 R N -0.039 120.418 120.500 -0.073 0.000 2.867 56 R HA 0.620 4.960 4.340 -0.000 0.000 0.268 56 R C -1.061 175.183 176.300 -0.092 0.000 1.014 56 R CA -0.988 55.042 56.100 -0.116 0.000 0.946 56 R CB 2.176 32.376 30.300 -0.166 0.000 1.208 56 R HN 0.338 nan 8.270 nan 0.000 0.477 57 K N 1.577 121.877 120.400 -0.166 0.000 2.507 57 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 57 K C -1.590 174.913 176.600 -0.162 0.000 0.943 57 K CA -0.552 55.688 56.287 -0.078 0.000 0.794 57 K CB 1.701 34.177 32.500 -0.040 0.000 1.188 57 K HN 0.403 nan 8.250 nan 0.000 0.428 58 Y N 0.420 120.734 120.300 0.022 0.000 2.387 58 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 58 Y C 0.309 176.234 175.900 0.041 0.000 1.133 58 Y CA -0.239 57.880 58.100 0.032 0.000 1.152 58 Y CB 2.157 40.636 38.460 0.032 0.000 1.215 58 Y HN 0.382 nan 8.280 nan 0.000 0.466 59 T N 2.283 116.941 114.554 0.174 0.000 2.949 59 T HA 0.582 4.932 4.350 -0.000 0.000 0.300 59 T C -1.211 173.579 174.700 0.150 0.000 0.988 59 T CA -0.816 61.363 62.100 0.133 0.000 0.993 59 T CB 0.369 69.290 68.868 0.088 0.000 0.984 59 T HN 0.406 nan 8.240 nan 0.000 0.442 60 V N 1.084 121.080 119.914 0.137 0.000 2.656 60 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 60 V C -0.633 175.528 176.094 0.113 0.000 1.051 60 V CA -1.068 61.310 62.300 0.131 0.000 0.893 60 V CB 1.961 33.844 31.823 0.101 0.000 0.999 60 V HN 0.784 nan 8.190 nan 0.000 0.426 61 K N 2.220 122.695 120.400 0.124 0.000 2.502 61 K HA 0.866 5.186 4.320 -0.000 0.000 0.257 61 K C -1.772 174.893 176.600 0.108 0.000 0.938 61 K CA -0.768 55.591 56.287 0.120 0.000 0.819 61 K CB 2.961 35.548 32.500 0.145 0.000 1.333 61 K HN 0.560 nan 8.250 nan 0.000 0.434 62 V N 1.359 121.323 119.914 0.084 0.000 2.709 62 V HA 0.392 4.512 4.120 -0.000 0.000 0.308 62 V C -0.973 175.125 176.094 0.007 0.000 1.062 62 V CA -0.800 61.529 62.300 0.048 0.000 0.901 62 V CB 1.891 33.725 31.823 0.019 0.000 1.003 62 V HN 0.757 nan 8.190 nan 0.000 0.425 63 E N 2.270 122.450 120.200 -0.033 0.000 2.216 63 E HA 0.629 4.979 4.350 -0.000 0.000 0.260 63 E C -1.633 174.829 176.600 -0.229 0.000 0.880 63 E CA -0.385 55.901 56.400 -0.189 0.000 0.765 63 E CB 2.210 31.811 29.700 -0.166 0.000 1.174 63 E HN 0.508 nan 8.360 nan 0.000 0.417 64 V N 5.935 125.675 119.914 -0.290 0.000 2.398 64 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 64 V C -2.371 173.449 176.094 -0.458 0.000 1.026 64 V CA -1.877 60.193 62.300 -0.383 0.000 0.868 64 V CB 1.510 33.239 31.823 -0.157 0.000 0.982 64 V HN 0.606 nan 8.190 nan 0.000 0.443 65 P HA 0.410 nan 4.420 nan 0.000 0.304 65 P C -1.100 175.847 177.300 -0.590 0.000 1.366 65 P CA -0.931 61.843 63.100 -0.543 0.000 0.859 65 P CB 1.147 32.542 31.700 -0.509 0.000 0.961 66 K N 4.199 124.107 120.400 -0.820 0.000 2.310 66 K HA 0.266 4.586 4.320 -0.000 0.000 0.290 66 K C -0.343 175.881 176.600 -0.626 0.000 1.077 66 K CA -0.482 55.225 56.287 -0.966 0.000 0.922 66 K CB -0.553 30.749 32.500 -1.996 0.000 1.057 66 K HN 0.269 nan 8.250 nan 0.000 0.479 67 V N 1.740 121.420 119.914 -0.389 0.000 3.003 67 V HA 0.848 4.968 4.120 -0.000 0.000 0.305 67 V C 0.451 176.429 176.094 -0.193 0.000 1.078 67 V CA -0.283 61.869 62.300 -0.247 0.000 1.083 67 V CB 0.613 32.342 31.823 -0.156 0.000 1.039 67 V HN 0.881 nan 8.190 nan 0.000 0.481 68 A N 2.308 125.047 122.820 -0.135 0.000 2.438 68 A HA 0.815 5.135 4.320 -0.000 0.000 0.301 68 A C -0.406 177.141 177.584 -0.062 0.000 1.101 68 A CA -0.136 51.845 52.037 -0.092 0.000 0.621 68 A CB 1.001 19.948 19.000 -0.089 0.000 1.350 68 A HN 1.607 nan 8.150 nan 0.000 0.496 69 T N -0.781 113.747 114.554 -0.044 0.000 2.847 69 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 69 T C -0.578 174.109 174.700 -0.022 0.000 0.998 69 T CA -0.385 61.697 62.100 -0.030 0.000 0.967 69 T CB 1.323 70.177 68.868 -0.024 0.000 0.954 69 T HN 0.934 nan 8.240 nan 0.000 0.441 70 Q N 2.235 122.024 119.800 -0.018 0.000 2.257 70 Q HA 0.678 5.018 4.340 -0.000 0.000 0.262 70 Q C -1.475 174.521 176.000 -0.006 0.000 0.997 70 Q CA -0.948 54.850 55.803 -0.010 0.000 0.873 70 Q CB 1.715 30.449 28.738 -0.007 0.000 1.312 70 Q HN 0.610 nan 8.270 nan 0.000 0.450 71 V N 3.981 123.894 119.914 -0.003 0.000 2.293 71 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 71 V C -0.839 175.255 176.094 0.001 0.000 1.021 71 V CA -0.519 61.780 62.300 -0.001 0.000 0.815 71 V CB 0.995 32.817 31.823 -0.001 0.000 1.025 71 V HN 0.786 nan 8.190 nan 0.000 0.448 72 Q N 2.703 122.504 119.800 0.001 0.000 2.333 72 Q HA 0.570 4.910 4.340 -0.000 0.000 0.265 72 Q C 0.975 176.976 176.000 0.002 0.000 0.989 72 Q CA -0.221 55.584 55.803 0.003 0.000 0.842 72 Q CB 1.930 30.670 28.738 0.003 0.000 1.262 72 Q HN 1.010 nan 8.270 nan 0.000 0.451 73 G N 1.912 110.713 108.800 0.003 0.000 2.273 73 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 73 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 73 G C 0.723 175.624 174.900 0.001 0.000 1.047 73 G CA 0.564 45.666 45.100 0.002 0.000 0.869 73 G HN 1.319 nan 8.290 nan 0.000 0.502 74 G N -3.186 105.615 108.800 0.001 0.000 2.160 74 G HA2 0.039 3.999 3.960 -0.000 0.000 0.251 74 G HA3 0.039 3.999 3.960 -0.000 0.000 0.251 74 G C 0.276 175.176 174.900 -0.001 0.000 1.008 74 G CA 0.664 45.764 45.100 0.000 0.000 0.724 74 G HN 1.679 nan 8.290 nan 0.000 0.514 75 V N -0.220 119.693 119.914 -0.001 0.000 2.823 75 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 75 V C -0.079 176.013 176.094 -0.003 0.000 1.072 75 V CA -0.991 61.308 62.300 -0.002 0.000 0.937 75 V CB 2.052 33.875 31.823 -0.001 0.000 1.013 75 V HN 0.411 nan 8.190 nan 0.000 0.430 76 E N 3.916 124.114 120.200 -0.005 0.000 2.179 76 E HA 0.725 5.075 4.350 -0.000 0.000 0.275 76 E C -1.476 175.120 176.600 -0.008 0.000 0.945 76 E CA -0.601 55.795 56.400 -0.007 0.000 0.792 76 E CB 2.288 31.983 29.700 -0.008 0.000 1.125 76 E HN 0.409 nan 8.360 nan 0.000 0.397 77 L N 3.540 124.758 121.223 -0.009 0.000 2.362 77 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 77 L C -2.311 174.549 176.870 -0.017 0.000 1.002 77 L CA -2.396 52.438 54.840 -0.011 0.000 0.818 77 L CB 2.055 44.110 42.059 -0.008 0.000 1.298 77 L HN 0.383 nan 8.230 nan 0.000 0.420 78 P HA 0.259 nan 4.420 nan 0.000 0.280 78 P C -0.989 176.292 177.300 -0.031 0.000 1.244 78 P CA -0.129 62.954 63.100 -0.027 0.000 0.784 78 P CB 2.422 34.108 31.700 -0.024 0.000 0.913 79 V N 1.678 121.564 119.914 -0.046 0.000 3.300 79 V HA 0.608 4.728 4.120 -0.000 0.000 0.289 79 V C -1.612 174.431 176.094 -0.085 0.000 1.533 79 V CA -0.851 61.419 62.300 -0.050 0.000 1.059 79 V CB 2.090 33.895 31.823 -0.031 0.000 1.161 79 V HN 0.714 nan 8.190 nan 0.000 0.462 80 A N 2.082 124.847 122.820 -0.091 0.000 2.292 80 A HA 0.836 5.156 4.320 -0.000 0.000 0.319 80 A C 0.953 178.456 177.584 -0.135 0.000 1.206 80 A CA 0.233 52.176 52.037 -0.157 0.000 0.835 80 A CB 1.446 20.355 19.000 -0.152 0.000 1.164 80 A HN 2.002 nan 8.150 nan 0.000 0.505 81 A N 2.877 125.550 122.820 -0.245 0.000 2.014 81 A HA 0.325 4.645 4.320 -0.000 0.000 0.218 81 A C 0.727 178.365 177.584 0.090 0.000 1.163 81 A CA 1.303 53.264 52.037 -0.127 0.000 0.652 81 A CB -0.274 18.598 19.000 -0.213 0.000 0.808 81 A HN 1.333 nan 8.150 nan 0.000 0.449 82 W N -3.374 117.909 121.300 -0.028 0.000 2.929 82 W HA 0.673 5.333 4.660 -0.000 0.000 0.363 82 W C -1.155 175.328 176.519 -0.059 0.000 1.168 82 W CA -1.126 56.211 57.345 -0.014 0.000 1.163 82 W CB 0.256 29.717 29.460 0.001 0.000 1.455 82 W HN -0.119 nan 8.180 nan 0.000 0.568 83 R N 0.616 121.396 120.500 0.467 0.000 2.867 83 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 83 R C -0.997 175.395 176.300 0.153 0.000 1.014 83 R CA -0.851 55.330 56.100 0.135 0.000 0.946 83 R CB 2.405 32.555 30.300 -0.250 0.000 1.208 83 R HN 0.417 nan 8.270 nan 0.000 0.477 84 S N 0.395 116.047 115.700 -0.079 0.000 2.536 84 S HA 0.656 5.126 4.470 -0.000 0.000 0.298 84 S C -1.707 172.747 174.600 -0.243 0.000 1.083 84 S CA -0.501 57.698 58.200 -0.002 0.000 0.995 84 S CB 0.727 63.979 63.200 0.087 0.000 1.058 84 S HN 0.398 nan 8.310 nan 0.000 0.488 85 Y N 2.468 122.794 120.300 0.042 0.000 2.425 85 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 85 Y C 0.169 176.084 175.900 0.025 0.000 0.969 85 Y CA -0.924 57.196 58.100 0.034 0.000 1.052 85 Y CB 1.818 40.298 38.460 0.033 0.000 1.215 85 Y HN 0.484 nan 8.280 nan 0.000 0.451 86 M N 3.606 123.304 119.600 0.163 0.000 2.465 86 M HA 0.493 4.973 4.480 -0.000 0.000 0.316 86 M C -1.851 174.519 176.300 0.116 0.000 1.121 86 M CA -0.360 54.999 55.300 0.099 0.000 0.934 86 M CB 2.008 34.624 32.600 0.027 0.000 1.692 86 M HN 0.864 nan 8.290 nan 0.000 0.444 87 N N 4.753 123.510 118.700 0.096 0.000 2.406 87 N HA 0.522 5.262 4.740 -0.000 0.000 0.283 87 N C -2.141 173.421 175.510 0.087 0.000 1.074 87 N CA -0.247 52.860 53.050 0.096 0.000 0.916 87 N CB 2.233 40.779 38.487 0.099 0.000 1.639 87 N HN 0.862 nan 8.380 nan 0.000 0.485 88 M N 1.992 121.646 119.600 0.089 0.000 2.413 88 M HA 0.342 4.822 4.480 -0.000 0.000 0.287 88 M C -1.817 174.541 176.300 0.097 0.000 1.186 88 M CA -0.412 54.944 55.300 0.093 0.000 0.927 88 M CB 2.226 34.883 32.600 0.096 0.000 1.715 88 M HN 0.640 nan 8.290 nan 0.000 0.478 89 E N 3.106 123.362 120.200 0.094 0.000 2.246 89 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 89 E C -2.198 174.462 176.600 0.100 0.000 0.880 89 E CA -0.675 55.781 56.400 0.093 0.000 0.762 89 E CB 2.398 32.141 29.700 0.072 0.000 1.180 89 E HN 0.553 nan 8.360 nan 0.000 0.416 90 L N 3.078 124.379 121.223 0.130 0.000 2.401 90 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 90 L C -1.385 175.575 176.870 0.150 0.000 0.991 90 L CA -0.139 54.784 54.840 0.138 0.000 0.818 90 L CB 2.404 44.559 42.059 0.160 0.000 1.321 90 L HN 0.519 nan 8.230 nan 0.000 0.413 91 T N 5.542 120.163 114.554 0.111 0.000 2.840 91 T HA 0.701 5.051 4.350 -0.000 0.000 0.287 91 T C -0.607 174.145 174.700 0.085 0.000 0.991 91 T CA -0.130 62.022 62.100 0.087 0.000 0.964 91 T CB 1.046 69.947 68.868 0.055 0.000 0.954 91 T HN 0.391 nan 8.240 nan 0.000 0.438 92 I N 4.247 124.867 120.570 0.085 0.000 2.545 92 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 92 I C -2.385 173.743 176.117 0.019 0.000 1.040 92 I CA -2.524 58.820 61.300 0.073 0.000 1.068 92 I CB 2.591 40.664 38.000 0.123 0.000 1.251 92 I HN 0.365 nan 8.210 nan 0.000 0.424 93 P HA 0.013 nan 4.420 nan 0.000 0.271 93 P C 0.746 177.927 177.300 -0.199 0.000 1.238 93 P CA -0.136 62.928 63.100 -0.060 0.000 0.794 93 P CB 0.657 32.422 31.700 0.108 0.000 0.959 94 V N -0.081 119.499 119.914 -0.557 0.000 2.649 94 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 94 V C 1.486 177.310 176.094 -0.449 0.000 1.054 94 V CA 1.554 63.517 62.300 -0.563 0.000 1.073 94 V CB -1.147 30.222 31.823 -0.756 0.000 0.699 94 V HN 0.465 nan 8.190 nan 0.000 0.463 95 F N 1.135 121.098 119.950 0.021 0.000 2.699 95 F HA 0.304 4.831 4.527 -0.000 0.000 0.298 95 F C 1.521 177.333 175.800 0.020 0.000 1.154 95 F CA 0.009 58.020 58.000 0.018 0.000 1.457 95 F CB -1.066 37.942 39.000 0.014 0.000 1.106 95 F HN 0.034 nan 8.300 nan 0.000 0.585 96 A N 1.293 124.201 122.820 0.145 0.000 2.548 96 A HA 0.309 4.629 4.320 -0.000 0.000 0.247 96 A C 0.917 178.546 177.584 0.075 0.000 1.067 96 A CA 0.196 52.294 52.037 0.102 0.000 0.757 96 A CB -0.503 18.538 19.000 0.068 0.000 0.996 96 A HN 0.348 nan 8.150 nan 0.000 0.504 97 T N 0.857 115.455 114.554 0.073 0.000 2.754 97 T HA 0.128 4.478 4.350 -0.000 0.000 0.286 97 T C 1.132 175.855 174.700 0.038 0.000 0.997 97 T CA -0.185 61.947 62.100 0.053 0.000 0.982 97 T CB 0.394 69.289 68.868 0.046 0.000 1.027 97 T HN 0.535 nan 8.240 nan 0.000 0.529 98 N N 0.946 119.664 118.700 0.030 0.000 2.205 98 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 98 N C 1.367 176.884 175.510 0.013 0.000 1.015 98 N CA 1.289 54.351 53.050 0.020 0.000 0.862 98 N CB -0.429 38.069 38.487 0.018 0.000 0.986 98 N HN 0.627 nan 8.380 nan 0.000 0.429 99 D N 0.681 121.090 120.400 0.016 0.000 2.149 99 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 99 D C 1.111 177.417 176.300 0.010 0.000 0.972 99 D CA 0.726 54.732 54.000 0.010 0.000 0.835 99 D CB -0.266 40.541 40.800 0.012 0.000 0.966 99 D HN 0.224 nan 8.370 nan 0.000 0.476 100 D N 0.539 120.951 120.400 0.020 0.000 2.149 100 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 100 D C 2.224 178.532 176.300 0.014 0.000 0.990 100 D CA 0.601 54.614 54.000 0.023 0.000 0.839 100 D CB -0.466 40.358 40.800 0.041 0.000 0.948 100 D HN 0.236 nan 8.370 nan 0.000 0.460 101 C N 1.203 120.509 119.300 0.010 0.000 2.446 101 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 101 C C 2.943 177.919 174.990 -0.023 0.000 1.275 101 C CA 0.485 59.498 59.018 -0.008 0.000 1.727 101 C CB -1.044 26.687 27.740 -0.015 0.000 2.010 101 C HN 0.358 nan 8.230 nan 0.000 0.486 102 A N 0.390 123.199 122.820 -0.018 0.000 1.948 102 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 102 A C 2.045 179.617 177.584 -0.021 0.000 1.177 102 A CA 1.704 53.727 52.037 -0.023 0.000 0.636 102 A CB -0.666 18.325 19.000 -0.015 0.000 0.815 102 A HN 0.509 nan 8.150 nan 0.000 0.449 103 L N -0.258 120.957 121.223 -0.013 0.000 2.013 103 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 103 L C 2.415 179.275 176.870 -0.016 0.000 1.073 103 L CA 1.776 56.609 54.840 -0.011 0.000 0.753 103 L CB -0.320 41.736 42.059 -0.004 0.000 0.890 103 L HN 0.465 nan 8.230 nan 0.000 0.432 104 I N -1.857 118.702 120.570 -0.017 0.000 2.127 104 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 104 I C 2.305 178.407 176.117 -0.026 0.000 1.075 104 I CA 1.376 62.664 61.300 -0.020 0.000 1.334 104 I CB -0.346 37.641 38.000 -0.021 0.000 1.040 104 I HN 0.058 nan 8.210 nan 0.000 0.405 105 V N 0.929 120.821 119.914 -0.037 0.000 2.287 105 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 105 V C 2.387 178.468 176.094 -0.021 0.000 1.053 105 V CA 1.968 64.244 62.300 -0.040 0.000 1.027 105 V CB -0.771 31.019 31.823 -0.055 0.000 0.646 105 V HN 0.406 nan 8.190 nan 0.000 0.447 106 K N 0.380 120.767 120.400 -0.022 0.000 2.103 106 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 106 K C 2.299 178.888 176.600 -0.018 0.000 1.048 106 K CA 1.491 57.769 56.287 -0.016 0.000 0.930 106 K CB -0.460 32.030 32.500 -0.016 0.000 0.716 106 K HN 0.488 nan 8.250 nan 0.000 0.444 107 A N 1.281 124.086 122.820 -0.025 0.000 1.933 107 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 107 A C 2.115 179.662 177.584 -0.061 0.000 1.175 107 A CA 1.128 53.141 52.037 -0.041 0.000 0.628 107 A CB -0.502 18.475 19.000 -0.038 0.000 0.814 107 A HN 0.167 nan 8.150 nan 0.000 0.444 108 L N -0.106 121.098 121.223 -0.031 0.000 2.012 108 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 108 L C 2.806 179.703 176.870 0.045 0.000 1.073 108 L CA 2.205 57.044 54.840 -0.001 0.000 0.748 108 L CB -0.471 41.623 42.059 0.058 0.000 0.891 108 L HN 0.493 nan 8.230 nan 0.000 0.431 109 Q N -1.215 118.619 119.800 0.056 0.000 2.084 109 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 109 Q C 2.158 178.183 176.000 0.042 0.000 0.978 109 Q CA 1.314 57.168 55.803 0.084 0.000 0.844 109 Q CB -0.626 28.136 28.738 0.040 0.000 0.898 109 Q HN 0.678 nan 8.270 nan 0.000 0.426 110 G N 1.130 109.917 108.800 -0.022 0.000 2.514 110 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 110 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 110 G C 1.415 176.254 174.900 -0.102 0.000 1.198 110 G CA 1.582 46.652 45.100 -0.050 0.000 0.780 110 G HN 0.290 nan 8.290 nan 0.000 0.565 111 T N 1.159 115.571 114.554 -0.236 0.000 2.620 111 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 111 T C 1.869 176.323 174.700 -0.410 0.000 1.044 111 T CA 1.614 63.425 62.100 -0.480 0.000 1.161 111 T CB -0.351 67.945 68.868 -0.953 0.000 0.862 111 T HN 0.217 nan 8.240 nan 0.000 0.438 112 F N 1.303 121.255 119.950 0.003 0.000 2.765 112 F HA 0.334 4.861 4.527 -0.000 0.000 0.302 112 F C 1.060 176.864 175.800 0.006 0.000 1.111 112 F CA -0.687 57.317 58.000 0.007 0.000 1.359 112 F CB -0.309 38.694 39.000 0.006 0.000 1.097 112 F HN -0.005 nan 8.300 nan 0.000 0.577 113 K N 1.455 121.936 120.400 0.135 0.000 2.448 113 K HA 0.035 4.355 4.320 -0.000 0.000 0.278 113 K C 0.009 176.655 176.600 0.076 0.000 1.009 113 K CA -0.050 56.290 56.287 0.089 0.000 0.995 113 K CB 0.471 32.996 32.500 0.042 0.000 0.917 113 K HN 0.017 nan 8.250 nan 0.000 0.481 114 T N 3.015 117.609 114.554 0.066 0.000 2.800 114 T HA 0.106 4.456 4.350 -0.000 0.000 0.283 114 T C 1.163 175.886 174.700 0.039 0.000 0.999 114 T CA 0.655 62.787 62.100 0.053 0.000 1.176 114 T CB 0.234 69.126 68.868 0.041 0.000 0.973 114 T HN 0.906 nan 8.240 nan 0.000 0.519 115 G N 3.593 112.415 108.800 0.036 0.000 2.317 115 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 115 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 115 G C 0.191 175.100 174.900 0.015 0.000 1.042 115 G CA -0.508 44.605 45.100 0.022 0.000 0.623 115 G HN 0.660 nan 8.290 nan 0.000 0.509 116 N N 2.426 121.136 118.700 0.017 0.000 2.513 116 N HA 0.346 5.086 4.740 -0.000 0.000 0.268 116 N C -0.621 174.894 175.510 0.009 0.000 1.180 116 N CA -1.049 52.002 53.050 0.002 0.000 0.948 116 N CB 1.600 40.082 38.487 -0.008 0.000 1.083 116 N HN 0.213 nan 8.380 nan 0.000 0.455 117 P HA -0.160 nan 4.420 nan 0.000 0.217 117 P C 1.359 178.677 177.300 0.030 0.000 1.148 117 P CA 1.132 64.236 63.100 0.006 0.000 0.828 117 P CB 0.421 32.112 31.700 -0.014 0.000 0.783 118 I N 0.926 121.510 120.570 0.023 0.000 2.127 118 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 118 I C 2.812 178.999 176.117 0.117 0.000 1.075 118 I CA 1.869 63.205 61.300 0.059 0.000 1.334 118 I CB -1.162 36.847 38.000 0.015 0.000 1.040 118 I HN -0.089 nan 8.210 nan 0.000 0.405 119 A N -0.078 122.824 122.820 0.136 0.000 1.958 119 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 119 A C 2.372 180.021 177.584 0.108 0.000 1.178 119 A CA 2.800 54.936 52.037 0.165 0.000 0.642 119 A CB -1.351 17.739 19.000 0.151 0.000 0.816 119 A HN 0.487 nan 8.150 nan 0.000 0.453 120 T N 0.122 114.725 114.554 0.082 0.000 2.668 120 T HA 0.053 4.403 4.350 -0.000 0.000 0.262 120 T C 2.287 177.034 174.700 0.078 0.000 1.045 120 T CA 1.673 63.814 62.100 0.069 0.000 1.152 120 T CB -0.619 68.280 68.868 0.052 0.000 0.864 120 T HN 0.627 nan 8.240 nan 0.000 0.419 121 A N 0.946 123.819 122.820 0.088 0.000 1.972 121 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 121 A C 2.315 179.948 177.584 0.081 0.000 1.169 121 A CA 1.068 53.165 52.037 0.101 0.000 0.635 121 A CB -0.915 18.156 19.000 0.119 0.000 0.810 121 A HN 0.514 nan 8.150 nan 0.000 0.446 122 I N -0.175 120.446 120.570 0.084 0.000 2.118 122 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 122 I C 2.797 178.948 176.117 0.058 0.000 1.070 122 I CA 1.430 62.774 61.300 0.073 0.000 1.327 122 I CB -0.261 37.793 38.000 0.090 0.000 1.034 122 I HN 0.351 nan 8.210 nan 0.000 0.405 123 A N 0.011 122.869 122.820 0.063 0.000 2.209 123 A HA 0.198 4.518 4.320 -0.000 0.000 0.212 123 A C 2.068 179.682 177.584 0.050 0.000 1.158 123 A CA 1.262 53.332 52.037 0.054 0.000 0.742 123 A CB -0.465 18.568 19.000 0.056 0.000 0.790 123 A HN 0.453 nan 8.150 nan 0.000 0.472 124 A N -1.023 121.829 122.820 0.054 0.000 2.390 124 A HA 0.351 4.671 4.320 -0.000 0.000 0.232 124 A C 0.518 178.123 177.584 0.035 0.000 1.233 124 A CA 0.042 52.109 52.037 0.050 0.000 0.907 124 A CB -0.168 18.873 19.000 0.069 0.000 0.967 124 A HN 0.350 nan 8.150 nan 0.000 0.512 125 N N 0.117 118.832 118.700 0.027 0.000 2.696 125 N HA -0.135 4.605 4.740 -0.000 0.000 0.256 125 N C -0.323 175.184 175.510 -0.005 0.000 1.031 125 N CA 1.284 54.337 53.050 0.006 0.000 0.730 125 N CB -1.390 37.094 38.487 -0.005 0.000 0.894 125 N HN 0.567 nan 8.380 nan 0.000 0.544 126 S N -1.941 113.766 115.700 0.012 0.000 2.651 126 S HA 0.853 5.323 4.470 -0.000 0.000 0.279 126 S C 0.247 174.857 174.600 0.017 0.000 1.148 126 S CA -0.036 58.161 58.200 -0.004 0.000 0.837 126 S CB 1.787 65.020 63.200 0.054 0.000 1.138 126 S HN 0.428 nan 8.310 nan 0.000 0.478 127 G N 0.898 109.686 108.800 -0.021 0.000 2.488 127 G HA2 0.632 4.592 3.960 -0.000 0.000 0.318 127 G HA3 0.632 4.592 3.960 -0.000 0.000 0.318 127 G C -0.924 174.088 174.900 0.187 0.000 1.188 127 G CA -0.728 44.393 45.100 0.035 0.000 0.944 127 G HN 0.672 nan 8.290 nan 0.000 0.495 128 I N 0.601 121.285 120.570 0.189 0.000 2.472 128 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 128 I C -0.088 176.239 176.117 0.348 0.000 1.016 128 I CA 0.147 61.595 61.300 0.246 0.000 1.348 128 I CB 0.992 39.059 38.000 0.111 0.000 1.417 128 I HN 0.609 nan 8.210 nan 0.000 0.521 129 Y N 0.000 120.302 120.300 0.004 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 129 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758