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 1g1c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMEAPKIFER IQSQTVGQGS DAHFRVRVVG KPDPEcEWYK NGVKIERSDR DATA SEQUENCE IYWYWPEDNV cELVIRDVTG EDSASIMVKA INIAGETSSH AFLLVQAK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 M N 1.829 121.427 119.600 -0.002 0.000 2.242 3 M HA 0.608 5.088 4.480 -0.001 0.000 0.344 3 M C -0.352 175.947 176.300 -0.003 0.000 1.140 3 M CA 0.286 55.584 55.300 -0.004 0.000 1.160 3 M CB 0.425 33.022 32.600 -0.004 0.000 1.491 3 M HN 0.327 nan 8.290 nan 0.000 0.459 4 E N 1.845 122.041 120.200 -0.006 0.000 2.218 4 E HA 0.591 4.940 4.350 -0.001 0.000 0.263 4 E C -0.935 175.660 176.600 -0.009 0.000 0.879 4 E CA -0.899 55.499 56.400 -0.003 0.000 0.762 4 E CB 2.090 31.790 29.700 -0.000 0.000 1.166 4 E HN 0.870 nan 8.360 nan 0.000 0.415 5 A N 4.350 127.166 122.820 -0.006 0.000 2.483 5 A HA 0.276 4.595 4.320 -0.001 0.000 0.238 5 A C -2.204 175.367 177.584 -0.021 0.000 1.070 5 A CA -0.984 51.046 52.037 -0.011 0.000 0.770 5 A CB -0.414 18.582 19.000 -0.007 0.000 1.008 5 A HN 0.314 nan 8.150 nan 0.000 0.497 6 P HA 0.154 nan 4.420 nan 0.000 0.264 6 P C -0.806 176.461 177.300 -0.056 0.000 1.183 6 P CA 0.474 63.543 63.100 -0.052 0.000 0.763 6 P CB 0.294 31.968 31.700 -0.044 0.000 0.807 7 K N 3.022 123.361 120.400 -0.102 0.000 2.507 7 K HA 0.463 4.782 4.320 -0.001 0.000 0.252 7 K C -0.460 176.042 176.600 -0.163 0.000 0.943 7 K CA -0.625 55.618 56.287 -0.073 0.000 0.808 7 K CB 1.691 34.197 32.500 0.010 0.000 1.142 7 K HN 0.371 nan 8.250 nan 0.000 0.426 8 I N 3.959 124.508 120.570 -0.036 0.000 2.396 8 I HA 0.060 4.230 4.170 -0.001 0.000 0.289 8 I C 0.443 176.681 176.117 0.202 0.000 1.056 8 I CA -0.170 61.123 61.300 -0.011 0.000 1.365 8 I CB 0.362 38.364 38.000 0.002 0.000 1.407 8 I HN 0.619 nan 8.210 nan 0.000 0.509 9 F N 3.337 123.301 119.950 0.024 0.000 2.446 9 F HA 0.211 4.738 4.527 -0.001 0.000 0.292 9 F C 0.797 176.612 175.800 0.024 0.000 1.096 9 F CA 0.066 58.081 58.000 0.024 0.000 1.438 9 F CB -0.073 38.945 39.000 0.030 0.000 1.107 9 F HN 0.388 nan 8.300 nan 0.000 0.546 10 E N 0.188 120.519 120.200 0.219 0.000 2.244 10 E HA 0.334 4.683 4.350 -0.001 0.000 0.260 10 E C -0.471 176.184 176.600 0.093 0.000 0.884 10 E CA -0.573 55.908 56.400 0.134 0.000 0.777 10 E CB 2.053 31.828 29.700 0.125 0.000 1.197 10 E HN 0.013 nan 8.360 nan 0.000 0.416 11 R N 1.644 122.190 120.500 0.077 0.000 2.707 11 R HA 0.368 4.707 4.340 -0.001 0.000 0.270 11 R C 0.732 177.080 176.300 0.081 0.000 1.083 11 R CA -0.412 55.723 56.100 0.059 0.000 1.182 11 R CB 0.403 30.737 30.300 0.057 0.000 1.084 11 R HN 0.520 nan 8.270 nan 0.000 0.528 12 I N -1.368 119.256 120.570 0.090 0.000 2.662 12 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 12 I C -0.470 175.742 176.117 0.158 0.000 1.046 12 I CA -0.583 60.828 61.300 0.186 0.000 1.361 12 I CB 0.888 39.056 38.000 0.280 0.000 1.429 12 I HN 0.399 nan 8.210 nan 0.000 0.558 13 Q N 3.214 123.119 119.800 0.176 0.000 2.345 13 Q HA 0.432 4.771 4.340 -0.001 0.000 0.268 13 Q C -0.728 175.312 176.000 0.066 0.000 1.054 13 Q CA -0.909 54.934 55.803 0.066 0.000 0.835 13 Q CB 2.300 31.036 28.738 -0.003 0.000 1.339 13 Q HN 0.770 nan 8.270 nan 0.000 0.447 14 S N 2.140 117.761 115.700 -0.133 0.000 2.572 14 S HA 0.119 4.588 4.470 -0.001 0.000 0.279 14 S C -0.424 173.974 174.600 -0.338 0.000 1.341 14 S CA -0.345 57.594 58.200 -0.436 0.000 1.043 14 S CB 0.377 62.766 63.200 -1.353 0.000 0.887 14 S HN 0.332 nan 8.310 nan 0.000 0.516 15 Q N 1.296 120.950 119.800 -0.243 0.000 2.375 15 Q HA 0.440 4.779 4.340 -0.001 0.000 0.271 15 Q C -1.056 174.985 176.000 0.067 0.000 1.074 15 Q CA -0.512 55.198 55.803 -0.154 0.000 0.808 15 Q CB 2.064 30.600 28.738 -0.337 0.000 1.327 15 Q HN 0.518 nan 8.270 nan 0.000 0.441 16 T N 1.631 116.234 114.554 0.082 0.000 2.809 16 T HA 0.524 4.873 4.350 -0.001 0.000 0.296 16 T C -0.449 174.292 174.700 0.068 0.000 1.015 16 T CA -0.348 61.842 62.100 0.149 0.000 0.954 16 T CB 0.891 69.855 68.868 0.160 0.000 0.950 16 T HN 0.246 nan 8.240 nan 0.000 0.450 17 V N 2.354 122.308 119.914 0.066 0.000 2.735 17 V HA 0.721 4.840 4.120 -0.001 0.000 0.310 17 V C 0.835 176.950 176.094 0.035 0.000 1.061 17 V CA -1.095 61.225 62.300 0.034 0.000 0.913 17 V CB 2.118 33.951 31.823 0.016 0.000 1.005 17 V HN 0.958 nan 8.190 nan 0.000 0.428 18 G N 2.167 110.982 108.800 0.024 0.000 2.398 18 G HA2 0.243 4.202 3.960 -0.001 0.000 0.246 18 G HA3 0.243 4.202 3.960 -0.001 0.000 0.246 18 G C -0.018 174.894 174.900 0.020 0.000 1.289 18 G CA -0.027 45.087 45.100 0.022 0.000 0.869 18 G HN 0.666 nan 8.290 nan 0.000 0.543 19 Q N 1.109 120.921 119.800 0.020 0.000 2.304 19 Q HA 0.229 4.568 4.340 -0.001 0.000 0.301 19 Q C 1.358 177.365 176.000 0.013 0.000 1.063 19 Q CA 1.636 57.450 55.803 0.017 0.000 0.947 19 Q CB 0.464 29.212 28.738 0.016 0.000 1.201 19 Q HN 1.336 nan 8.270 nan 0.000 0.389 20 G N 3.032 111.838 108.800 0.010 0.000 2.317 20 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.227 20 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.227 20 G C 0.247 175.151 174.900 0.007 0.000 1.042 20 G CA 0.240 45.344 45.100 0.008 0.000 0.623 20 G HN 0.672 nan 8.290 nan 0.000 0.509 21 S N 1.084 116.788 115.700 0.008 0.000 2.661 21 S HA 0.558 5.027 4.470 -0.001 0.000 0.265 21 S C -0.399 174.199 174.600 -0.004 0.000 1.225 21 S CA -0.273 57.932 58.200 0.008 0.000 0.986 21 S CB 0.871 64.078 63.200 0.012 0.000 1.008 21 S HN 0.385 nan 8.310 nan 0.000 0.565 22 D N 0.922 121.320 120.400 -0.004 0.000 2.168 22 D HA 0.561 5.201 4.640 -0.001 0.000 0.246 22 D C -0.499 175.745 176.300 -0.094 0.000 1.050 22 D CA -0.221 53.742 54.000 -0.062 0.000 0.857 22 D CB 1.601 42.363 40.800 -0.064 0.000 1.169 22 D HN 0.517 nan 8.370 nan 0.000 0.453 23 A N 2.807 125.524 122.820 -0.172 0.000 2.301 23 A HA 0.482 4.802 4.320 -0.001 0.000 0.312 23 A C -0.541 176.800 177.584 -0.405 0.000 1.182 23 A CA -0.511 51.411 52.037 -0.192 0.000 0.826 23 A CB 0.688 19.672 19.000 -0.027 0.000 1.134 23 A HN 0.567 nan 8.150 nan 0.000 0.501 24 H N 0.934 119.783 119.070 -0.369 0.000 2.538 24 H HA 0.552 5.107 4.556 -0.001 0.000 0.353 24 H C -1.729 173.237 175.328 -0.603 0.000 1.109 24 H CA -0.057 55.789 56.048 -0.337 0.000 1.192 24 H CB 1.656 31.286 29.762 -0.220 0.000 1.555 24 H HN 0.579 nan 8.280 nan 0.000 0.518 25 F N 1.760 121.645 119.950 -0.110 0.000 2.556 25 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 25 F C 0.032 175.841 175.800 0.014 0.000 1.106 25 F CA -0.704 57.261 58.000 -0.059 0.000 0.911 25 F CB 1.925 40.852 39.000 -0.123 0.000 1.190 25 F HN 0.251 nan 8.300 nan 0.000 0.448 26 R N 1.760 122.442 120.500 0.304 0.000 2.621 26 R HA 0.809 5.148 4.340 -0.001 0.000 0.284 26 R C -1.875 174.568 176.300 0.237 0.000 0.998 26 R CA -1.115 55.128 56.100 0.237 0.000 0.895 26 R CB 2.937 33.295 30.300 0.096 0.000 1.195 26 R HN 0.456 nan 8.270 nan 0.000 0.450 27 V N 2.297 122.323 119.914 0.186 0.000 2.709 27 V HA 0.525 4.644 4.120 -0.001 0.000 0.308 27 V C -1.046 175.088 176.094 0.067 0.000 1.062 27 V CA -0.885 61.466 62.300 0.085 0.000 0.901 27 V CB 2.044 33.847 31.823 -0.034 0.000 1.003 27 V HN 0.736 nan 8.190 nan 0.000 0.425 28 R N 4.493 125.038 120.500 0.075 0.000 2.255 28 R HA 0.801 5.140 4.340 -0.001 0.000 0.326 28 R C -1.820 174.475 176.300 -0.008 0.000 0.986 28 R CA -0.253 55.897 56.100 0.083 0.000 0.847 28 R CB 1.672 32.057 30.300 0.142 0.000 1.111 28 R HN 0.649 nan 8.270 nan 0.000 0.452 29 V N 5.891 125.780 119.914 -0.042 0.000 2.932 29 V HA 0.614 4.733 4.120 -0.001 0.000 0.307 29 V C -1.134 174.840 176.094 -0.200 0.000 1.147 29 V CA -0.509 61.690 62.300 -0.168 0.000 0.951 29 V CB 2.400 34.192 31.823 -0.052 0.000 1.031 29 V HN 0.636 nan 8.190 nan 0.000 0.426 30 V N 2.688 122.378 119.914 -0.374 0.000 3.074 30 V HA 1.168 5.287 4.120 -0.001 0.000 0.314 30 V C -0.017 175.970 176.094 -0.177 0.000 1.117 30 V CA -0.012 62.120 62.300 -0.280 0.000 1.014 30 V CB 1.451 33.048 31.823 -0.377 0.000 1.057 30 V HN 1.902 nan 8.190 nan 0.000 0.438 31 G N 0.885 109.617 108.800 -0.113 0.000 2.355 31 G HA2 0.552 4.512 3.960 -0.001 0.000 0.296 31 G HA3 0.552 4.512 3.960 -0.001 0.000 0.296 31 G C -2.009 172.859 174.900 -0.055 0.000 1.507 31 G CA -0.584 44.474 45.100 -0.070 0.000 0.823 31 G HN 1.134 nan 8.290 nan 0.000 0.569 32 K N 1.187 121.565 120.400 -0.036 0.000 2.613 32 K HA 0.692 5.011 4.320 -0.001 0.000 0.248 32 K C -2.687 173.899 176.600 -0.023 0.000 0.959 32 K CA -1.701 54.568 56.287 -0.031 0.000 0.855 32 K CB 2.245 34.733 32.500 -0.020 0.000 1.143 32 K HN 0.300 nan 8.250 nan 0.000 0.437 33 P HA 0.061 nan 4.420 nan 0.000 0.271 33 P C -0.889 176.381 177.300 -0.051 0.000 1.244 33 P CA -0.247 62.831 63.100 -0.036 0.000 0.793 33 P CB 0.424 32.108 31.700 -0.028 0.000 0.984 34 D N 1.863 122.216 120.400 -0.079 0.000 2.531 34 D HA 0.018 4.657 4.640 -0.001 0.000 0.239 34 D C -1.767 174.484 176.300 -0.081 0.000 1.144 34 D CA -0.326 53.601 54.000 -0.122 0.000 0.869 34 D CB -0.616 40.060 40.800 -0.207 0.000 1.160 34 D HN 0.282 nan 8.370 nan 0.000 0.484 35 P HA 0.083 nan 4.420 nan 0.000 0.271 35 P C -0.224 177.159 177.300 0.139 0.000 1.218 35 P CA -0.242 62.880 63.100 0.037 0.000 0.780 35 P CB 1.201 32.926 31.700 0.042 0.000 0.901 36 E N 0.448 120.740 120.200 0.153 0.000 2.349 36 E HA 0.275 4.624 4.350 -0.001 0.000 0.262 36 E C -0.503 176.254 176.600 0.262 0.000 1.088 36 E CA -0.447 56.110 56.400 0.261 0.000 0.899 36 E CB 0.934 30.743 29.700 0.181 0.000 1.044 36 E HN 0.427 nan 8.360 nan 0.000 0.420 37 c N 2.404 121.206 118.600 0.336 0.000 2.379 37 c HA 0.387 4.957 4.570 -0.001 0.000 0.323 37 c C -0.864 173.070 174.090 -0.260 0.000 1.262 37 c CA -0.296 56.046 56.329 0.023 0.000 1.581 37 c CB -0.179 42.336 42.510 0.008 0.000 2.221 37 c HN 0.694 nan 8.230 nan 0.000 0.497 38 E N 3.611 123.518 120.200 -0.488 0.000 2.234 38 E HA 0.450 4.799 4.350 -0.001 0.000 0.266 38 E C -1.674 174.450 176.600 -0.792 0.000 0.877 38 E CA -0.277 55.749 56.400 -0.624 0.000 0.758 38 E CB 1.615 31.132 29.700 -0.306 0.000 1.170 38 E HN 0.701 nan 8.360 nan 0.000 0.415 39 W N 1.756 122.524 121.300 -0.887 0.000 2.627 39 W HA 0.469 5.128 4.660 -0.001 0.000 0.339 39 W C -0.846 175.235 176.519 -0.729 0.000 1.058 39 W CA -0.401 56.575 57.345 -0.615 0.000 1.223 39 W CB 1.031 30.156 29.460 -0.557 0.000 1.389 39 W HN 0.435 nan 8.180 nan 0.000 0.541 40 Y N 1.267 121.537 120.300 -0.049 0.000 2.442 40 Y HA 0.383 4.933 4.550 -0.001 0.000 0.344 40 Y C -0.256 175.618 175.900 -0.043 0.000 0.976 40 Y CA -1.620 56.443 58.100 -0.063 0.000 1.040 40 Y CB 2.191 40.594 38.460 -0.094 0.000 1.228 40 Y HN 0.215 nan 8.280 nan 0.000 0.451 41 K N 3.008 123.461 120.400 0.087 0.000 2.425 41 K HA 0.350 4.669 4.320 -0.001 0.000 0.259 41 K C -0.429 176.210 176.600 0.064 0.000 0.978 41 K CA -0.346 55.967 56.287 0.043 0.000 0.883 41 K CB 0.309 32.813 32.500 0.008 0.000 1.110 41 K HN 0.727 nan 8.250 nan 0.000 0.436 42 N N 3.396 122.132 118.700 0.060 0.000 2.727 42 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 42 N C 0.524 176.071 175.510 0.062 0.000 1.048 42 N CA 1.548 54.630 53.050 0.053 0.000 0.714 42 N CB -1.229 37.282 38.487 0.041 0.000 0.959 42 N HN 1.087 nan 8.380 nan 0.000 0.544 43 G N -2.992 105.860 108.800 0.088 0.000 2.234 43 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 43 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 43 G C 0.064 175.084 174.900 0.199 0.000 0.987 43 G CA 0.366 45.518 45.100 0.087 0.000 0.625 43 G HN 0.524 nan 8.290 nan 0.000 0.532 44 V N 1.919 121.938 119.914 0.175 0.000 2.432 44 V HA 0.406 4.525 4.120 -0.001 0.000 0.275 44 V C 0.935 177.078 176.094 0.082 0.000 1.043 44 V CA -0.537 61.847 62.300 0.140 0.000 0.925 44 V CB 1.619 33.480 31.823 0.064 0.000 0.985 44 V HN 0.419 nan 8.190 nan 0.000 0.466 45 K N 5.064 125.453 120.400 -0.018 0.000 2.451 45 K HA 0.245 4.564 4.320 -0.001 0.000 0.280 45 K C -0.341 176.105 176.600 -0.257 0.000 1.020 45 K CA -0.252 55.757 56.287 -0.463 0.000 1.008 45 K CB 0.317 32.568 32.500 -0.416 0.000 0.917 45 K HN 0.589 nan 8.250 nan 0.000 0.478 46 I N 4.279 124.661 120.570 -0.314 0.000 2.496 46 I HA 0.030 4.199 4.170 -0.001 0.000 0.285 46 I C 0.271 176.408 176.117 0.033 0.000 1.080 46 I CA 0.156 61.391 61.300 -0.109 0.000 1.404 46 I CB 0.927 38.873 38.000 -0.090 0.000 1.403 46 I HN 0.621 nan 8.210 nan 0.000 0.539 47 E N 5.843 126.135 120.200 0.153 0.000 2.221 47 E HA 0.463 4.812 4.350 -0.001 0.000 0.268 47 E C -0.793 175.979 176.600 0.286 0.000 0.933 47 E CA -1.010 55.550 56.400 0.266 0.000 0.809 47 E CB 1.666 31.450 29.700 0.140 0.000 1.190 47 E HN 0.439 nan 8.360 nan 0.000 0.406 48 R N 0.991 121.642 120.500 0.252 0.000 2.590 48 R HA 0.252 4.591 4.340 -0.001 0.000 0.274 48 R C -0.006 176.343 176.300 0.082 0.000 1.061 48 R CA 0.158 56.332 56.100 0.124 0.000 1.081 48 R CB 0.621 30.877 30.300 -0.072 0.000 0.984 48 R HN 0.635 nan 8.270 nan 0.000 0.448 49 S N -0.388 115.369 115.700 0.094 0.000 2.688 49 S HA 0.198 4.667 4.470 -0.001 0.000 0.275 49 S C -0.044 174.602 174.600 0.075 0.000 1.175 49 S CA -1.011 57.225 58.200 0.060 0.000 0.818 49 S CB 1.556 64.791 63.200 0.058 0.000 1.157 49 S HN 0.520 nan 8.310 nan 0.000 0.482 50 D N 0.017 120.442 120.400 0.041 0.000 2.269 50 D HA 0.013 4.652 4.640 -0.001 0.000 0.208 50 D C 1.649 178.015 176.300 0.109 0.000 0.963 50 D CA 0.712 54.733 54.000 0.036 0.000 0.864 50 D CB 0.007 40.806 40.800 -0.001 0.000 0.936 50 D HN 0.491 nan 8.370 nan 0.000 0.505 51 R N -0.114 120.443 120.500 0.096 0.000 2.128 51 R HA 0.167 4.506 4.340 -0.001 0.000 0.211 51 R C 0.473 176.800 176.300 0.045 0.000 1.067 51 R CA 0.434 56.576 56.100 0.071 0.000 1.010 51 R CB 0.538 30.856 30.300 0.029 0.000 0.922 51 R HN 0.003 nan 8.270 nan 0.000 0.457 52 I N 1.606 122.209 120.570 0.057 0.000 2.447 52 I HA 0.329 4.498 4.170 -0.001 0.000 0.287 52 I C -1.320 174.837 176.117 0.067 0.000 1.023 52 I CA -1.132 60.139 61.300 -0.048 0.000 1.083 52 I CB 1.834 39.818 38.000 -0.028 0.000 1.245 52 I HN 0.098 nan 8.210 nan 0.000 0.434 53 Y N 4.132 124.436 120.300 0.007 0.000 2.713 53 Y HA 0.726 5.275 4.550 -0.001 0.000 0.335 53 Y C -1.778 174.184 175.900 0.103 0.000 1.222 53 Y CA -1.766 56.354 58.100 0.034 0.000 1.061 53 Y CB 0.763 39.150 38.460 -0.121 0.000 1.314 53 Y HN 0.612 nan 8.280 nan 0.000 0.453 54 W N 1.534 122.878 121.300 0.073 0.000 2.962 54 W HA 0.851 5.511 4.660 -0.001 0.000 0.341 54 W C -1.868 174.819 176.519 0.280 0.000 1.155 54 W CA -1.744 55.582 57.345 -0.031 0.000 1.165 54 W CB 1.259 30.574 29.460 -0.241 0.000 1.435 54 W HN 0.882 nan 8.180 nan 0.000 0.546 55 Y N -1.723 118.572 120.300 -0.009 0.000 2.853 55 Y HA 0.638 5.187 4.550 -0.001 0.000 0.326 55 Y C -1.764 174.061 175.900 -0.126 0.000 1.384 55 Y CA -2.709 55.347 58.100 -0.074 0.000 1.077 55 Y CB 1.034 39.522 38.460 0.047 0.000 1.395 55 Y HN 0.492 nan 8.280 nan 0.000 0.451 56 W N 3.198 124.518 121.300 0.032 0.000 2.313 56 W HA 0.481 5.140 4.660 -0.002 0.000 0.315 56 W C -1.994 174.451 176.519 -0.124 0.000 0.917 56 W CA -1.822 55.483 57.345 -0.067 0.000 1.626 56 W CB 1.111 30.605 29.460 0.058 0.000 1.574 56 W HN 0.386 nan 8.180 nan 0.000 0.395 57 P HA -0.150 nan 4.420 nan 0.000 0.219 57 P C -0.228 177.142 177.300 0.118 0.000 1.146 57 P CA 1.647 64.724 63.100 -0.039 0.000 0.808 57 P CB 0.772 32.355 31.700 -0.194 0.000 0.779 58 E N -1.387 118.900 120.200 0.145 0.000 2.429 58 E HA 0.162 4.511 4.350 -0.001 0.000 0.276 58 E C -0.106 176.625 176.600 0.217 0.000 0.953 58 E CA -0.832 55.659 56.400 0.152 0.000 0.787 58 E CB 1.019 30.791 29.700 0.120 0.000 1.307 58 E HN -0.254 nan 8.360 nan 0.000 0.458 59 D N 0.450 120.921 120.400 0.120 0.000 2.218 59 D HA -0.094 4.545 4.640 -0.001 0.000 0.204 59 D C 0.509 176.839 176.300 0.049 0.000 0.976 59 D CA 1.160 55.178 54.000 0.031 0.000 0.853 59 D CB 0.082 40.855 40.800 -0.044 0.000 0.939 59 D HN 0.235 nan 8.370 nan 0.000 0.481 60 N N -0.273 118.521 118.700 0.157 0.000 2.214 60 N HA 0.064 4.804 4.740 -0.001 0.000 0.214 60 N C -0.679 175.027 175.510 0.326 0.000 1.132 60 N CA 0.043 53.209 53.050 0.193 0.000 0.856 60 N CB 1.806 40.340 38.487 0.077 0.000 1.020 60 N HN -0.064 nan 8.380 nan 0.000 0.509 61 V N 1.040 121.190 119.914 0.393 0.000 2.407 61 V HA 0.272 4.392 4.120 -0.001 0.000 0.291 61 V C -0.331 175.798 176.094 0.057 0.000 1.018 61 V CA -1.140 61.287 62.300 0.211 0.000 0.842 61 V CB 1.955 33.843 31.823 0.108 0.000 0.996 61 V HN 0.101 nan 8.190 nan 0.000 0.426 62 c N 5.250 123.704 118.600 -0.243 0.000 2.295 62 c HA 0.725 5.294 4.570 -0.001 0.000 0.331 62 c C -0.073 173.973 174.090 -0.073 0.000 1.280 62 c CA -0.218 55.732 56.329 -0.631 0.000 1.746 62 c CB 0.263 42.226 42.510 -0.913 0.000 2.328 62 c HN 1.038 nan 8.230 nan 0.000 0.521 63 E N 4.369 124.463 120.200 -0.177 0.000 2.248 63 E HA 0.606 4.955 4.350 -0.001 0.000 0.267 63 E C -1.686 174.742 176.600 -0.287 0.000 0.877 63 E CA -0.669 55.647 56.400 -0.139 0.000 0.759 63 E CB 1.554 31.111 29.700 -0.237 0.000 1.182 63 E HN 0.717 nan 8.360 nan 0.000 0.418 64 L N 4.699 125.495 121.223 -0.711 0.000 2.309 64 L HA 0.547 4.886 4.340 -0.001 0.000 0.282 64 L C -1.576 174.978 176.870 -0.527 0.000 1.036 64 L CA -0.572 53.702 54.840 -0.942 0.000 0.806 64 L CB 1.729 42.700 42.059 -1.813 0.000 1.220 64 L HN 0.412 nan 8.230 nan 0.000 0.429 65 V N 6.312 125.849 119.914 -0.630 0.000 2.531 65 V HA 0.484 4.604 4.120 -0.001 0.000 0.301 65 V C -0.285 175.452 176.094 -0.596 0.000 1.034 65 V CA -0.427 61.442 62.300 -0.718 0.000 0.865 65 V CB 1.641 32.940 31.823 -0.874 0.000 0.995 65 V HN 0.597 nan 8.190 nan 0.000 0.424 66 I N 4.920 125.247 120.570 -0.403 0.000 2.390 66 I HA 0.488 4.657 4.170 -0.001 0.000 0.283 66 I C 0.241 176.245 176.117 -0.189 0.000 1.016 66 I CA -0.456 60.706 61.300 -0.230 0.000 1.151 66 I CB 1.363 39.299 38.000 -0.106 0.000 1.293 66 I HN 0.515 nan 8.210 nan 0.000 0.458 67 R N 5.036 125.452 120.500 -0.139 0.000 2.459 67 R HA 0.221 4.560 4.340 -0.001 0.000 0.281 67 R C -0.459 175.820 176.300 -0.035 0.000 1.050 67 R CA -0.646 55.408 56.100 -0.075 0.000 1.055 67 R CB 0.489 30.775 30.300 -0.023 0.000 1.045 67 R HN 0.535 nan 8.270 nan 0.000 0.495 68 D N 0.931 121.318 120.400 -0.021 0.000 2.890 68 D HA -0.137 4.503 4.640 -0.001 0.000 0.226 68 D C 0.249 176.546 176.300 -0.004 0.000 1.207 68 D CA 0.798 54.794 54.000 -0.006 0.000 0.764 68 D CB -1.271 39.529 40.800 0.001 0.000 0.948 68 D HN 0.328 nan 8.370 nan 0.000 0.404 69 V N -0.715 119.197 119.914 -0.004 0.000 2.963 69 V HA 0.567 4.686 4.120 -0.001 0.000 0.306 69 V C 1.005 177.107 176.094 0.013 0.000 1.077 69 V CA 0.399 62.702 62.300 0.006 0.000 1.124 69 V CB 1.558 33.391 31.823 0.017 0.000 0.987 69 V HN 0.472 nan 8.190 nan 0.000 0.487 70 T N 0.555 115.119 114.554 0.016 0.000 2.907 70 T HA 0.654 5.003 4.350 -0.001 0.000 0.290 70 T C 1.181 175.894 174.700 0.022 0.000 1.066 70 T CA -0.152 61.958 62.100 0.017 0.000 1.012 70 T CB 1.281 70.157 68.868 0.013 0.000 1.184 70 T HN 1.211 nan 8.240 nan 0.000 0.522 71 G N -0.191 108.621 108.800 0.020 0.000 2.507 71 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.221 71 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.221 71 G C 1.077 175.990 174.900 0.022 0.000 1.119 71 G CA 0.859 45.972 45.100 0.021 0.000 0.751 71 G HN 0.883 nan 8.290 nan 0.000 0.574 72 E N 0.143 120.354 120.200 0.019 0.000 2.463 72 E HA -0.072 4.277 4.350 -0.001 0.000 0.201 72 E C 1.192 177.806 176.600 0.024 0.000 1.045 72 E CA 0.474 56.885 56.400 0.019 0.000 0.872 72 E CB 0.118 29.827 29.700 0.016 0.000 0.797 72 E HN 0.386 nan 8.360 nan 0.000 0.538 73 D N -0.174 120.244 120.400 0.030 0.000 2.350 73 D HA 0.021 4.660 4.640 -0.001 0.000 0.213 73 D C 0.111 176.446 176.300 0.059 0.000 1.031 73 D CA 0.212 54.235 54.000 0.038 0.000 0.861 73 D CB 0.317 41.138 40.800 0.036 0.000 0.926 73 D HN -0.100 nan 8.370 nan 0.000 0.520 74 S N 0.616 116.352 115.700 0.061 0.000 2.546 74 S HA 0.403 4.872 4.470 -0.001 0.000 0.290 74 S C 0.298 174.942 174.600 0.074 0.000 1.290 74 S CA -0.108 58.141 58.200 0.081 0.000 1.069 74 S CB 0.910 64.142 63.200 0.053 0.000 0.846 74 S HN 0.360 nan 8.310 nan 0.000 0.495 75 A N 2.598 125.483 122.820 0.107 0.000 2.544 75 A HA 0.630 4.949 4.320 -0.001 0.000 0.291 75 A C -0.458 177.198 177.584 0.120 0.000 1.055 75 A CA -0.839 51.248 52.037 0.084 0.000 0.651 75 A CB 0.325 19.357 19.000 0.054 0.000 1.296 75 A HN 0.920 nan 8.150 nan 0.000 0.431 76 S N 0.797 116.553 115.700 0.093 0.000 2.523 76 S HA 0.664 5.133 4.470 -0.001 0.000 0.275 76 S C -0.159 174.463 174.600 0.037 0.000 1.281 76 S CA -0.375 57.890 58.200 0.108 0.000 1.050 76 S CB 0.368 63.624 63.200 0.093 0.000 0.937 76 S HN 0.628 nan 8.310 nan 0.000 0.492 77 I N 3.670 124.218 120.570 -0.037 0.000 2.404 77 I HA 0.458 4.627 4.170 -0.001 0.000 0.293 77 I C -0.091 175.957 176.117 -0.114 0.000 0.992 77 I CA -0.642 60.557 61.300 -0.169 0.000 1.149 77 I CB 1.554 39.171 38.000 -0.638 0.000 1.315 77 I HN 0.811 nan 8.210 nan 0.000 0.446 78 M N 6.851 126.412 119.600 -0.066 0.000 2.326 78 M HA 0.504 4.983 4.480 -0.001 0.000 0.292 78 M C -2.046 174.077 176.300 -0.295 0.000 1.081 78 M CA -0.628 54.535 55.300 -0.229 0.000 0.919 78 M CB 2.594 35.045 32.600 -0.247 0.000 1.634 78 M HN 0.372 nan 8.290 nan 0.000 0.451 79 V N 5.065 124.601 119.914 -0.630 0.000 2.581 79 V HA 0.658 4.777 4.120 -0.001 0.000 0.303 79 V C -1.321 174.394 176.094 -0.630 0.000 1.041 79 V CA -0.424 61.268 62.300 -1.012 0.000 0.907 79 V CB 2.078 32.783 31.823 -1.863 0.000 0.994 79 V HN 0.943 nan 8.190 nan 0.000 0.442 80 K N 5.325 125.426 120.400 -0.498 0.000 2.426 80 K HA 0.808 5.127 4.320 -0.001 0.000 0.254 80 K C -0.905 175.543 176.600 -0.254 0.000 0.936 80 K CA -0.474 55.638 56.287 -0.291 0.000 0.801 80 K CB 1.776 34.196 32.500 -0.133 0.000 1.139 80 K HN 0.875 nan 8.250 nan 0.000 0.424 81 A N 4.856 127.564 122.820 -0.186 0.000 2.276 81 A HA 0.648 4.967 4.320 -0.001 0.000 0.316 81 A C -0.654 176.899 177.584 -0.051 0.000 1.229 81 A CA -0.785 51.193 52.037 -0.097 0.000 0.851 81 A CB 0.014 18.970 19.000 -0.072 0.000 1.165 81 A HN 0.736 nan 8.150 nan 0.000 0.513 82 I N 0.546 121.109 120.570 -0.010 0.000 2.769 82 I HA 0.837 5.007 4.170 -0.001 0.000 0.298 82 I C -0.794 175.332 176.117 0.015 0.000 1.128 82 I CA -0.836 60.462 61.300 -0.003 0.000 1.031 82 I CB 2.456 40.456 38.000 -0.000 0.000 1.235 82 I HN 0.637 nan 8.210 nan 0.000 0.423 83 N N 3.996 122.699 118.700 0.005 0.000 3.039 83 N HA 0.392 5.131 4.740 -0.001 0.000 0.257 83 N C 0.399 175.910 175.510 0.002 0.000 1.497 83 N CA -0.597 52.456 53.050 0.006 0.000 0.861 83 N CB 0.628 39.112 38.487 -0.004 0.000 1.479 83 N HN 0.886 nan 8.380 nan 0.000 0.547 84 I N -3.865 116.706 120.570 0.001 0.000 2.700 84 I HA 0.075 4.244 4.170 -0.001 0.000 0.261 84 I C 1.353 177.469 176.117 -0.002 0.000 1.219 84 I CA 1.493 62.794 61.300 0.001 0.000 1.463 84 I CB -0.407 37.594 38.000 0.001 0.000 1.092 84 I HN 0.527 nan 8.210 nan 0.000 0.452 85 A N 0.831 123.648 122.820 -0.004 0.000 2.195 85 A HA 0.617 4.937 4.320 -0.001 0.000 0.210 85 A C 1.164 178.745 177.584 -0.006 0.000 1.165 85 A CA 0.625 52.659 52.037 -0.005 0.000 0.806 85 A CB -0.274 18.723 19.000 -0.005 0.000 0.847 85 A HN 0.661 nan 8.150 nan 0.000 0.482 86 G N -0.788 108.007 108.800 -0.008 0.000 2.324 86 G HA2 0.450 4.409 3.960 -0.001 0.000 0.293 86 G HA3 0.450 4.409 3.960 -0.001 0.000 0.293 86 G C -1.466 173.424 174.900 -0.017 0.000 1.297 86 G CA -0.164 44.929 45.100 -0.011 0.000 0.853 86 G HN 0.648 nan 8.290 nan 0.000 0.535 87 E N -1.819 118.367 120.200 -0.023 0.000 2.408 87 E HA 0.776 5.125 4.350 -0.001 0.000 0.275 87 E C -1.141 175.433 176.600 -0.043 0.000 0.935 87 E CA -0.909 55.470 56.400 -0.036 0.000 0.775 87 E CB 2.574 32.250 29.700 -0.040 0.000 1.277 87 E HN 0.689 nan 8.360 nan 0.000 0.455 88 T N -0.040 114.477 114.554 -0.063 0.000 2.868 88 T HA 0.608 4.957 4.350 -0.001 0.000 0.306 88 T C -1.578 173.056 174.700 -0.110 0.000 1.224 88 T CA -0.175 61.888 62.100 -0.063 0.000 1.012 88 T CB 1.622 70.462 68.868 -0.047 0.000 1.221 88 T HN 0.775 nan 8.240 nan 0.000 0.499 89 S N 1.137 116.774 115.700 -0.106 0.000 2.618 89 S HA 0.855 5.325 4.470 -0.001 0.000 0.277 89 S C -1.002 173.465 174.600 -0.221 0.000 1.138 89 S CA -0.796 57.272 58.200 -0.221 0.000 0.844 89 S CB 1.793 64.821 63.200 -0.287 0.000 1.127 89 S HN 0.768 nan 8.310 nan 0.000 0.474 90 S N 0.149 115.607 115.700 -0.403 0.000 2.541 90 S HA 0.601 5.071 4.470 -0.001 0.000 0.280 90 S C -1.651 172.687 174.600 -0.436 0.000 1.112 90 S CA -0.653 57.401 58.200 -0.243 0.000 0.925 90 S CB 0.811 63.922 63.200 -0.150 0.000 1.067 90 S HN 0.780 nan 8.310 nan 0.000 0.479 91 H N 1.384 120.419 119.070 -0.060 0.000 2.622 91 H HA 0.859 5.414 4.556 -0.001 0.000 0.363 91 H C -0.104 175.219 175.328 -0.010 0.000 1.151 91 H CA -0.927 55.094 56.048 -0.045 0.000 1.184 91 H CB 2.001 31.744 29.762 -0.031 0.000 1.643 91 H HN 0.799 nan 8.280 nan 0.000 0.531 92 A N 1.663 124.540 122.820 0.095 0.000 2.536 92 A HA 0.601 4.920 4.320 -0.001 0.000 0.293 92 A C -1.850 175.780 177.584 0.078 0.000 1.119 92 A CA -0.770 51.297 52.037 0.050 0.000 0.654 92 A CB 1.437 20.483 19.000 0.076 0.000 1.291 92 A HN 0.529 nan 8.150 nan 0.000 0.439 93 F N -1.316 118.718 119.950 0.141 0.000 2.611 93 F HA 0.876 5.402 4.527 -0.002 0.000 0.324 93 F C -1.162 174.768 175.800 0.218 0.000 1.061 93 F CA -1.791 56.274 58.000 0.108 0.000 0.954 93 F CB 1.389 40.441 39.000 0.087 0.000 1.301 93 F HN 0.535 nan 8.300 nan 0.000 0.482 94 L N 3.426 124.959 121.223 0.517 0.000 2.325 94 L HA 0.698 5.038 4.340 -0.001 0.000 0.281 94 L C -1.782 175.361 176.870 0.454 0.000 1.004 94 L CA -0.872 54.261 54.840 0.488 0.000 0.823 94 L CB 1.399 43.670 42.059 0.353 0.000 1.236 94 L HN 0.817 nan 8.230 nan 0.000 0.415 95 L N 6.517 128.011 121.223 0.451 0.000 2.316 95 L HA 0.603 4.943 4.340 -0.001 0.000 0.280 95 L C -1.038 175.927 176.870 0.158 0.000 1.006 95 L CA -0.259 54.727 54.840 0.244 0.000 0.836 95 L CB 1.627 43.815 42.059 0.215 0.000 1.221 95 L HN 0.427 nan 8.230 nan 0.000 0.418 96 V N 5.215 125.190 119.914 0.101 0.000 2.465 96 V HA 0.419 4.538 4.120 -0.001 0.000 0.279 96 V C -0.049 176.074 176.094 0.048 0.000 1.045 96 V CA -0.485 61.857 62.300 0.070 0.000 0.938 96 V CB 1.331 33.187 31.823 0.055 0.000 0.986 96 V HN 0.747 nan 8.190 nan 0.000 0.467 97 Q N 2.983 122.809 119.800 0.042 0.000 2.322 97 Q HA 0.706 5.046 4.340 -0.001 0.000 0.265 97 Q C -0.162 175.852 176.000 0.023 0.000 0.985 97 Q CA -0.566 55.255 55.803 0.030 0.000 0.849 97 Q CB 2.291 31.048 28.738 0.031 0.000 1.274 97 Q HN 0.873 nan 8.270 nan 0.000 0.449 98 A N 2.629 125.460 122.820 0.017 0.000 2.327 98 A HA 0.395 4.715 4.320 -0.001 0.000 0.255 98 A C -0.199 177.392 177.584 0.013 0.000 1.099 98 A CA -0.335 51.710 52.037 0.014 0.000 0.801 98 A CB 0.143 19.150 19.000 0.011 0.000 1.062 98 A HN 0.738 nan 8.150 nan 0.000 0.496 99 K N 0.000 120.406 120.400 0.011 0.000 2.780 99 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 99 K CA 0.000 56.293 56.287 0.009 0.000 0.838 99 K CB 0.000 32.505 32.500 0.008 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543