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 1c9s_1_P DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.123 62.100 0.037 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.174 119.908 118.700 0.057 0.000 2.458 6 N HA 0.340 5.084 4.740 0.007 0.000 0.274 6 N C -0.355 175.214 175.510 0.098 0.000 1.242 6 N CA -0.231 52.862 53.050 0.072 0.000 0.904 6 N CB 0.483 39.004 38.487 0.057 0.000 1.206 6 N HN 0.259 nan 8.380 nan 0.000 0.510 7 S N -0.061 115.710 115.700 0.118 0.000 2.624 7 S HA 0.077 4.551 4.470 0.007 0.000 0.263 7 S C 0.084 174.805 174.600 0.201 0.000 1.287 7 S CA -0.448 57.842 58.200 0.149 0.000 0.990 7 S CB 1.040 64.346 63.200 0.176 0.000 0.950 7 S HN 0.262 nan 8.310 nan 0.000 0.561 8 D N 0.492 121.009 120.400 0.195 0.000 2.346 8 D HA 0.309 4.953 4.640 0.007 0.000 0.236 8 D C -0.409 176.031 176.300 0.232 0.000 1.259 8 D CA 0.683 54.772 54.000 0.148 0.000 0.898 8 D CB 0.334 41.202 40.800 0.114 0.000 1.178 8 D HN 0.390 nan 8.370 nan 0.000 0.457 9 F N -1.645 118.319 119.950 0.023 0.000 2.662 9 F HA 0.526 5.057 4.527 0.007 0.000 0.312 9 F C -0.998 174.743 175.800 -0.099 0.000 1.113 9 F CA -1.236 56.713 58.000 -0.084 0.000 0.951 9 F CB 0.857 39.816 39.000 -0.068 0.000 1.344 9 F HN 0.086 nan 8.300 nan 0.000 0.462 10 V N 0.169 120.093 119.914 0.017 0.000 2.715 10 V HA 0.879 5.003 4.120 0.007 0.000 0.310 10 V C -1.229 174.935 176.094 0.117 0.000 1.054 10 V CA -0.999 61.279 62.300 -0.037 0.000 0.928 10 V CB 1.338 33.090 31.823 -0.118 0.000 1.007 10 V HN 0.857 nan 8.190 nan 0.000 0.437 11 V N 5.596 125.554 119.914 0.074 0.000 2.370 11 V HA 0.564 4.688 4.120 0.007 0.000 0.283 11 V C -0.165 175.936 176.094 0.013 0.000 1.023 11 V CA -0.236 62.115 62.300 0.084 0.000 0.857 11 V CB 1.175 33.066 31.823 0.114 0.000 0.985 11 V HN 0.818 nan 8.190 nan 0.000 0.443 12 I N 4.909 125.493 120.570 0.022 0.000 2.439 12 I HA 0.466 4.640 4.170 0.007 0.000 0.285 12 I C -0.236 175.912 176.117 0.050 0.000 1.021 12 I CA -0.476 60.833 61.300 0.015 0.000 1.091 12 I CB 1.795 39.790 38.000 -0.009 0.000 1.242 12 I HN 0.500 nan 8.210 nan 0.000 0.439 13 K N 5.749 126.208 120.400 0.099 0.000 2.265 13 K HA 0.729 5.053 4.320 0.007 0.000 0.267 13 K C -0.444 176.205 176.600 0.082 0.000 0.994 13 K CA -0.506 55.842 56.287 0.103 0.000 0.860 13 K CB 1.529 34.123 32.500 0.158 0.000 1.099 13 K HN 0.721 nan 8.250 nan 0.000 0.448 14 A N 5.183 128.030 122.820 0.045 0.000 2.450 14 A HA 0.220 4.544 4.320 0.007 0.000 0.255 14 A C 0.575 178.177 177.584 0.030 0.000 1.096 14 A CA -0.284 51.771 52.037 0.030 0.000 0.778 14 A CB 0.033 19.041 19.000 0.013 0.000 1.031 14 A HN 0.936 nan 8.150 nan 0.000 0.494 15 L N 1.403 122.645 121.223 0.032 0.000 2.640 15 L HA 0.218 4.562 4.340 0.007 0.000 0.230 15 L C 0.814 177.691 176.870 0.012 0.000 1.123 15 L CA 0.288 55.141 54.840 0.022 0.000 0.900 15 L CB -0.318 41.761 42.059 0.033 0.000 1.146 15 L HN 0.956 nan 8.230 nan 0.000 0.484 16 E N -2.046 118.159 120.200 0.010 0.000 2.445 16 E HA 0.281 4.635 4.350 0.007 0.000 0.279 16 E C -1.472 175.129 176.600 0.002 0.000 1.018 16 E CA -0.971 55.432 56.400 0.004 0.000 0.816 16 E CB 1.225 30.928 29.700 0.005 0.000 1.356 16 E HN -0.226 nan 8.360 nan 0.000 0.462 17 D N -0.211 120.188 120.400 -0.001 0.000 2.368 17 D HA 0.327 4.971 4.640 0.007 0.000 0.240 17 D C 1.000 177.297 176.300 -0.006 0.000 1.169 17 D CA 1.699 55.697 54.000 -0.003 0.000 0.906 17 D CB 1.080 41.878 40.800 -0.003 0.000 1.187 17 D HN 0.853 nan 8.370 nan 0.000 0.435 18 G N 0.101 108.895 108.800 -0.010 0.000 2.159 18 G HA2 -0.260 3.704 3.960 0.007 0.000 0.256 18 G HA3 -0.260 3.704 3.960 0.007 0.000 0.256 18 G C 0.409 175.296 174.900 -0.022 0.000 0.977 18 G CA 0.164 45.254 45.100 -0.016 0.000 0.652 18 G HN 0.494 nan 8.290 nan 0.000 0.531 19 V N 1.208 121.110 119.914 -0.020 0.000 2.788 19 V HA 0.122 4.246 4.120 0.007 0.000 0.307 19 V C 0.739 176.804 176.094 -0.048 0.000 1.069 19 V CA 0.349 62.633 62.300 -0.027 0.000 1.173 19 V CB 0.925 32.738 31.823 -0.017 0.000 0.925 19 V HN 0.448 nan 8.190 nan 0.000 0.492 20 N N 3.070 121.730 118.700 -0.066 0.000 2.407 20 N HA 0.402 5.146 4.740 0.007 0.000 0.277 20 N C -1.139 174.294 175.510 -0.130 0.000 0.995 20 N CA -0.435 52.549 53.050 -0.110 0.000 0.903 20 N CB 2.207 40.617 38.487 -0.129 0.000 1.218 20 N HN 0.382 nan 8.380 nan 0.000 0.487 21 V N 4.673 124.501 119.914 -0.143 0.000 2.311 21 V HA 0.410 4.534 4.120 0.007 0.000 0.275 21 V C 0.296 176.256 176.094 -0.223 0.000 1.022 21 V CA -0.519 61.694 62.300 -0.145 0.000 0.830 21 V CB 0.570 32.338 31.823 -0.091 0.000 1.012 21 V HN 0.509 nan 8.190 nan 0.000 0.452 22 I N 3.886 124.278 120.570 -0.296 0.000 2.336 22 I HA 0.522 4.696 4.170 0.007 0.000 0.292 22 I C 1.010 176.914 176.117 -0.355 0.000 0.991 22 I CA -0.258 60.760 61.300 -0.469 0.000 1.227 22 I CB 1.601 39.111 38.000 -0.817 0.000 1.366 22 I HN 0.650 nan 8.210 nan 0.000 0.466 23 G N 6.920 115.487 108.800 -0.389 0.000 2.338 23 G HA2 0.532 4.496 3.960 0.007 0.000 0.295 23 G HA3 0.532 4.496 3.960 0.007 0.000 0.295 23 G C -0.690 174.016 174.900 -0.322 0.000 1.132 23 G CA -0.357 44.536 45.100 -0.345 0.000 0.922 23 G HN 0.273 nan 8.290 nan 0.000 0.427 24 L N 2.153 123.387 121.223 0.019 0.000 2.334 24 L HA 0.370 4.714 4.340 0.007 0.000 0.277 24 L C 1.322 178.373 176.870 0.303 0.000 1.075 24 L CA -0.428 54.529 54.840 0.196 0.000 0.804 24 L CB 1.554 43.743 42.059 0.216 0.000 1.174 24 L HN 0.645 nan 8.230 nan 0.000 0.438 25 T N 0.499 115.257 114.554 0.340 0.000 2.902 25 T HA 0.174 4.528 4.350 0.007 0.000 0.301 25 T C 0.391 175.207 174.700 0.194 0.000 1.012 25 T CA -0.605 61.686 62.100 0.318 0.000 1.151 25 T CB 0.226 69.240 68.868 0.243 0.000 0.946 25 T HN 0.570 nan 8.240 nan 0.000 0.542 26 R N 1.930 122.523 120.500 0.154 0.000 2.590 26 R HA 0.492 4.836 4.340 0.007 0.000 0.274 26 R C 0.855 177.186 176.300 0.052 0.000 1.061 26 R CA 1.072 57.220 56.100 0.081 0.000 1.081 26 R CB -0.387 29.933 30.300 0.034 0.000 0.984 26 R HN 1.192 nan 8.270 nan 0.000 0.448 27 G N 1.122 109.943 108.800 0.035 0.000 2.298 27 G HA2 -0.026 3.938 3.960 0.007 0.000 0.309 27 G HA3 -0.026 3.938 3.960 0.007 0.000 0.309 27 G C 0.022 174.937 174.900 0.024 0.000 1.279 27 G CA -0.145 44.967 45.100 0.021 0.000 1.042 27 G HN 0.706 nan 8.290 nan 0.000 0.480 28 A N -0.718 122.113 122.820 0.019 0.000 2.014 28 A HA 0.375 4.699 4.320 0.007 0.000 0.218 28 A C 1.008 178.605 177.584 0.022 0.000 1.163 28 A CA 2.456 54.503 52.037 0.017 0.000 0.652 28 A CB -0.349 18.659 19.000 0.012 0.000 0.808 28 A HN 0.937 nan 8.150 nan 0.000 0.449 29 D N -0.977 119.442 120.400 0.032 0.000 2.163 29 D HA 0.468 5.112 4.640 0.007 0.000 0.248 29 D C -0.903 175.429 176.300 0.053 0.000 1.035 29 D CA 0.058 54.079 54.000 0.036 0.000 0.872 29 D CB 1.150 41.972 40.800 0.037 0.000 1.183 29 D HN -0.068 nan 8.370 nan 0.000 0.445 30 T N 4.075 118.657 114.554 0.046 0.000 3.053 30 T HA 0.381 4.735 4.350 0.007 0.000 0.363 30 T C -0.039 174.690 174.700 0.048 0.000 1.239 30 T CA -0.785 61.355 62.100 0.067 0.000 1.071 30 T CB 0.208 69.112 68.868 0.060 0.000 1.089 30 T HN 0.401 nan 8.240 nan 0.000 0.527 31 R N 0.910 121.464 120.500 0.088 0.000 2.960 31 R HA 0.752 5.096 4.340 0.007 0.000 0.249 31 R C -1.216 175.227 176.300 0.238 0.000 1.192 31 R CA -0.922 55.213 56.100 0.058 0.000 1.035 31 R CB 0.878 31.214 30.300 0.060 0.000 1.234 31 R HN 0.097 nan 8.270 nan 0.000 0.493 32 F N 1.525 121.492 119.950 0.029 0.000 2.404 32 F HA 0.256 4.787 4.527 0.007 0.000 0.345 32 F C 1.068 176.884 175.800 0.026 0.000 1.110 32 F CA -1.174 56.812 58.000 -0.024 0.000 1.130 32 F CB 1.182 40.154 39.000 -0.048 0.000 1.129 32 F HN 0.812 nan 8.300 nan 0.000 0.500 33 H N -0.682 118.528 119.070 0.234 0.000 2.750 33 H HA 0.252 4.812 4.556 0.006 0.000 0.263 33 H C -0.403 175.041 175.328 0.192 0.000 0.964 33 H CA 0.247 56.401 56.048 0.177 0.000 1.205 33 H CB 0.259 30.109 29.762 0.146 0.000 1.454 33 H HN 0.532 nan 8.280 nan 0.000 0.503 34 H N 0.356 119.267 119.070 -0.265 0.000 3.123 34 H HA 0.445 5.005 4.556 0.006 0.000 0.346 34 H C -1.556 173.634 175.328 -0.229 0.000 1.138 34 H CA -0.680 55.296 56.048 -0.120 0.000 1.273 34 H CB 1.679 31.459 29.762 0.029 0.000 1.926 34 H HN 0.251 nan 8.280 nan 0.000 0.524 35 S N 3.458 118.649 115.700 -0.849 0.000 2.640 35 S HA 0.393 4.867 4.470 0.007 0.000 0.320 35 S C -0.458 173.712 174.600 -0.717 0.000 1.097 35 S CA -0.956 56.850 58.200 -0.656 0.000 1.092 35 S CB 1.458 64.413 63.200 -0.409 0.000 0.988 35 S HN 0.637 nan 8.310 nan 0.000 0.470 36 E N 2.359 122.286 120.200 -0.455 0.000 2.229 36 E HA 0.375 4.729 4.350 0.007 0.000 0.283 36 E C -0.963 175.565 176.600 -0.121 0.000 1.030 36 E CA -0.243 56.056 56.400 -0.168 0.000 0.836 36 E CB 0.595 30.319 29.700 0.040 0.000 1.068 36 E HN 0.530 nan 8.360 nan 0.000 0.401 37 K N 3.834 124.186 120.400 -0.080 0.000 2.248 37 K HA 0.386 4.710 4.320 0.007 0.000 0.281 37 K C -0.812 175.770 176.600 -0.029 0.000 1.054 37 K CA -0.110 56.143 56.287 -0.057 0.000 0.903 37 K CB 0.690 33.162 32.500 -0.046 0.000 1.077 37 K HN 0.479 nan 8.250 nan 0.000 0.474 38 L N 2.699 123.906 121.223 -0.027 0.000 2.329 38 L HA 0.427 4.771 4.340 0.007 0.000 0.279 38 L C -0.126 176.738 176.870 -0.010 0.000 1.014 38 L CA -1.058 53.773 54.840 -0.013 0.000 0.814 38 L CB 1.618 43.671 42.059 -0.010 0.000 1.257 38 L HN 0.529 nan 8.230 nan 0.000 0.424 39 D N 1.596 121.993 120.400 -0.005 0.000 2.348 39 D HA 0.111 4.755 4.640 0.007 0.000 0.249 39 D C -0.059 176.241 176.300 -0.000 0.000 1.110 39 D CA -0.470 53.528 54.000 -0.003 0.000 0.967 39 D CB 1.265 42.063 40.800 -0.003 0.000 1.139 39 D HN 0.302 nan 8.370 nan 0.000 0.466 40 K N 0.073 120.473 120.400 -0.000 0.000 2.453 40 K HA 0.149 4.473 4.320 0.007 0.000 0.280 40 K C 0.882 177.483 176.600 0.002 0.000 1.045 40 K CA 0.850 57.138 56.287 0.002 0.000 1.059 40 K CB -0.102 32.398 32.500 -0.000 0.000 0.901 40 K HN 0.628 nan 8.250 nan 0.000 0.475 41 G N 3.121 111.924 108.800 0.005 0.000 2.254 41 G HA2 -0.241 3.723 3.960 0.007 0.000 0.225 41 G HA3 -0.241 3.723 3.960 0.007 0.000 0.225 41 G C -0.275 174.630 174.900 0.008 0.000 1.003 41 G CA -0.046 45.056 45.100 0.004 0.000 0.622 41 G HN 0.670 nan 8.290 nan 0.000 0.507 42 E N 0.231 120.435 120.200 0.008 0.000 2.383 42 E HA 0.469 4.823 4.350 0.007 0.000 0.264 42 E C -0.208 176.401 176.600 0.016 0.000 1.050 42 E CA -0.108 56.297 56.400 0.008 0.000 0.896 42 E CB 1.944 31.646 29.700 0.004 0.000 0.982 42 E HN 0.152 nan 8.360 nan 0.000 0.424 43 V N 3.608 123.531 119.914 0.015 0.000 2.495 43 V HA 0.315 4.439 4.120 0.007 0.000 0.298 43 V C -0.734 175.366 176.094 0.011 0.000 1.031 43 V CA -0.802 61.511 62.300 0.023 0.000 0.871 43 V CB 1.517 33.358 31.823 0.029 0.000 0.988 43 V HN 0.410 nan 8.190 nan 0.000 0.432 44 L N 6.451 127.681 121.223 0.012 0.000 2.362 44 L HA 0.688 5.032 4.340 0.007 0.000 0.275 44 L C -0.775 176.097 176.870 0.003 0.000 0.998 44 L CA 0.003 54.843 54.840 -0.000 0.000 0.820 44 L CB 1.598 43.654 42.059 -0.004 0.000 1.270 44 L HN 0.571 nan 8.230 nan 0.000 0.415 45 I N 5.369 125.929 120.570 -0.016 0.000 2.390 45 I HA 0.689 4.863 4.170 0.007 0.000 0.283 45 I C -0.267 175.827 176.117 -0.039 0.000 1.016 45 I CA -0.409 60.882 61.300 -0.016 0.000 1.151 45 I CB 1.481 39.418 38.000 -0.106 0.000 1.293 45 I HN 0.732 nan 8.210 nan 0.000 0.458 46 A N 6.041 128.863 122.820 0.003 0.000 2.371 46 A HA 0.669 4.993 4.320 0.007 0.000 0.311 46 A C -0.604 176.951 177.584 -0.048 0.000 1.068 46 A CA -0.585 51.428 52.037 -0.040 0.000 0.744 46 A CB 1.288 20.246 19.000 -0.069 0.000 1.239 46 A HN 0.680 nan 8.150 nan 0.000 0.435 47 Q N 0.447 120.225 119.800 -0.036 0.000 2.256 47 Q HA 0.474 4.818 4.340 0.007 0.000 0.232 47 Q C -1.177 174.734 176.000 -0.149 0.000 0.965 47 Q CA -0.291 55.507 55.803 -0.008 0.000 0.908 47 Q CB 0.995 29.776 28.738 0.072 0.000 1.209 47 Q HN 0.653 nan 8.270 nan 0.000 0.489 48 F N 0.821 120.828 119.950 0.095 0.000 2.429 48 F HA 0.227 4.757 4.527 0.005 0.000 0.348 48 F C 0.980 176.823 175.800 0.071 0.000 1.109 48 F CA 0.139 58.184 58.000 0.076 0.000 1.232 48 F CB 0.958 39.989 39.000 0.053 0.000 1.157 48 F HN 0.500 nan 8.300 nan 0.000 0.564 49 T N -1.967 112.741 114.554 0.257 0.000 2.681 49 T HA 0.251 4.605 4.350 0.007 0.000 0.296 49 T C 0.774 175.534 174.700 0.099 0.000 1.157 49 T CA -0.675 61.517 62.100 0.154 0.000 1.025 49 T CB 1.292 70.245 68.868 0.141 0.000 1.441 49 T HN 0.627 nan 8.240 nan 0.000 0.504 50 E N -0.040 120.178 120.200 0.030 0.000 2.097 50 E HA -0.282 4.072 4.350 0.007 0.000 0.196 50 E C 1.337 177.780 176.600 -0.262 0.000 1.000 50 E CA 1.943 58.263 56.400 -0.134 0.000 0.804 50 E CB -0.251 29.308 29.700 -0.234 0.000 0.740 50 E HN 0.763 nan 8.360 nan 0.000 0.454 51 H N -1.477 117.587 119.070 -0.010 0.000 2.592 51 H HA 0.212 4.772 4.556 0.006 0.000 0.265 51 H C -0.306 175.040 175.328 0.031 0.000 0.955 51 H CA 0.846 56.852 56.048 -0.069 0.000 1.175 51 H CB 0.946 30.552 29.762 -0.261 0.000 1.433 51 H HN -0.092 nan 8.280 nan 0.000 0.537 52 T N -0.054 114.644 114.554 0.240 0.000 2.833 52 T HA 0.201 4.555 4.350 0.007 0.000 0.297 52 T C 0.491 175.409 174.700 0.363 0.000 1.015 52 T CA -0.453 61.860 62.100 0.356 0.000 0.963 52 T CB 1.272 70.361 68.868 0.368 0.000 0.955 52 T HN 0.290 nan 8.240 nan 0.000 0.449 53 S N 1.051 116.938 115.700 0.312 0.000 2.559 53 S HA 0.659 5.133 4.470 0.007 0.000 0.226 53 S C 0.484 175.238 174.600 0.257 0.000 1.000 53 S CA -0.346 57.999 58.200 0.242 0.000 0.948 53 S CB 0.501 63.751 63.200 0.083 0.000 0.870 53 S HN 0.846 nan 8.310 nan 0.000 0.497 54 A N 0.843 123.885 122.820 0.369 0.000 2.574 54 A HA 0.787 5.111 4.320 0.007 0.000 0.297 54 A C -1.444 176.306 177.584 0.277 0.000 1.062 54 A CA -0.753 51.497 52.037 0.355 0.000 0.686 54 A CB 1.051 20.164 19.000 0.188 0.000 1.285 54 A HN 0.373 nan 8.150 nan 0.000 0.403 55 I N 1.178 121.877 120.570 0.215 0.000 2.466 55 I HA 0.445 4.619 4.170 0.007 0.000 0.289 55 I C -0.228 175.900 176.117 0.019 0.000 1.026 55 I CA -0.479 60.846 61.300 0.041 0.000 1.078 55 I CB 2.242 40.206 38.000 -0.060 0.000 1.249 55 I HN 0.696 nan 8.210 nan 0.000 0.429 56 K N 5.666 126.034 120.400 -0.054 0.000 2.244 56 K HA 0.695 5.019 4.320 0.007 0.000 0.260 56 K C -1.535 175.012 176.600 -0.088 0.000 0.951 56 K CA -0.542 55.717 56.287 -0.046 0.000 0.826 56 K CB 1.910 34.390 32.500 -0.034 0.000 1.108 56 K HN 0.391 nan 8.250 nan 0.000 0.433 57 V N 4.674 124.557 119.914 -0.051 0.000 2.384 57 V HA 0.449 4.573 4.120 0.007 0.000 0.287 57 V C -0.366 175.705 176.094 -0.039 0.000 1.020 57 V CA -0.796 61.471 62.300 -0.055 0.000 0.850 57 V CB 1.263 33.063 31.823 -0.039 0.000 0.987 57 V HN 0.756 nan 8.190 nan 0.000 0.436 58 R N 3.267 123.737 120.500 -0.050 0.000 2.534 58 R HA 0.739 5.083 4.340 0.007 0.000 0.301 58 R C 0.000 176.287 176.300 -0.023 0.000 0.961 58 R CA 0.539 56.622 56.100 -0.028 0.000 0.871 58 R CB 1.712 31.993 30.300 -0.032 0.000 1.170 58 R HN 1.170 nan 8.270 nan 0.000 0.446 59 G N 2.468 111.263 108.800 -0.009 0.000 2.555 59 G HA2 -0.155 3.809 3.960 0.007 0.000 0.686 59 G HA3 -0.155 3.809 3.960 0.007 0.000 0.686 59 G C -1.474 173.429 174.900 0.004 0.000 1.275 59 G CA -0.885 44.213 45.100 -0.004 0.000 0.871 59 G HN 0.602 nan 8.290 nan 0.000 0.603 60 K N 0.274 120.680 120.400 0.010 0.000 2.349 60 K HA 0.620 4.944 4.320 0.007 0.000 0.288 60 K C 0.277 176.896 176.600 0.031 0.000 1.058 60 K CA 0.452 56.752 56.287 0.021 0.000 0.953 60 K CB 0.393 32.905 32.500 0.020 0.000 0.997 60 K HN 1.657 nan 8.250 nan 0.000 0.477 61 A N 4.053 126.901 122.820 0.047 0.000 2.608 61 A HA 0.297 4.621 4.320 0.007 0.000 0.292 61 A C -2.247 175.408 177.584 0.119 0.000 1.066 61 A CA -0.760 51.318 52.037 0.068 0.000 0.676 61 A CB 0.762 19.782 19.000 0.034 0.000 1.277 61 A HN 0.704 nan 8.150 nan 0.000 0.413 62 Y N 1.378 121.677 120.300 -0.001 0.000 2.331 62 Y HA 0.751 5.304 4.550 0.005 0.000 0.338 62 Y C -0.748 175.154 175.900 0.004 0.000 0.992 62 Y CA -0.724 57.378 58.100 0.003 0.000 1.121 62 Y CB 0.894 39.356 38.460 0.004 0.000 1.184 62 Y HN 0.548 nan 8.280 nan 0.000 0.469 63 I N 6.190 126.483 120.570 -0.461 0.000 2.465 63 I HA 0.365 4.539 4.170 0.007 0.000 0.291 63 I C -1.015 174.812 176.117 -0.483 0.000 1.014 63 I CA -0.810 60.286 61.300 -0.340 0.000 1.093 63 I CB 2.067 39.963 38.000 -0.172 0.000 1.267 63 I HN 0.521 nan 8.210 nan 0.000 0.431 64 Q N 4.446 124.057 119.800 -0.315 0.000 2.331 64 Q HA 0.563 4.907 4.340 0.007 0.000 0.267 64 Q C -0.540 175.356 176.000 -0.173 0.000 1.006 64 Q CA -0.709 54.952 55.803 -0.237 0.000 0.818 64 Q CB 2.778 31.434 28.738 -0.137 0.000 1.276 64 Q HN 0.787 nan 8.270 nan 0.000 0.450 65 T N -2.144 112.301 114.554 -0.182 0.000 2.831 65 T HA 0.369 4.723 4.350 0.007 0.000 0.287 65 T C 0.703 175.238 174.700 -0.276 0.000 1.070 65 T CA -0.861 61.094 62.100 -0.242 0.000 1.010 65 T CB 1.570 70.310 68.868 -0.213 0.000 1.264 65 T HN 0.663 nan 8.240 nan 0.000 0.532 66 R N -0.511 119.746 120.500 -0.405 0.000 2.127 66 R HA -0.145 4.199 4.340 0.007 0.000 0.238 66 R C 1.423 177.574 176.300 -0.249 0.000 1.134 66 R CA 1.618 57.499 56.100 -0.365 0.000 0.975 66 R CB -0.433 29.588 30.300 -0.466 0.000 0.865 66 R HN 0.691 nan 8.270 nan 0.000 0.447 67 H N -1.259 117.774 119.070 -0.062 0.000 2.539 67 H HA 0.297 4.855 4.556 0.004 0.000 0.267 67 H C 1.033 176.335 175.328 -0.043 0.000 0.982 67 H CA 0.845 56.867 56.048 -0.044 0.000 1.146 67 H CB 0.632 30.374 29.762 -0.034 0.000 1.382 67 H HN 0.495 nan 8.280 nan 0.000 0.577 68 G N -0.152 108.657 108.800 0.014 0.000 2.270 68 G HA2 0.047 4.011 3.960 0.007 0.000 0.268 68 G HA3 0.047 4.011 3.960 0.007 0.000 0.268 68 G C -1.055 173.809 174.900 -0.060 0.000 1.312 68 G CA -0.372 44.725 45.100 -0.005 0.000 1.050 68 G HN 0.423 nan 8.290 nan 0.000 0.474 69 V N -1.575 118.302 119.914 -0.061 0.000 2.864 69 V HA 0.953 5.077 4.120 0.007 0.000 0.314 69 V C -0.072 175.953 176.094 -0.114 0.000 1.073 69 V CA -0.822 61.383 62.300 -0.160 0.000 0.956 69 V CB 1.715 33.457 31.823 -0.135 0.000 1.023 69 V HN 1.617 nan 8.190 nan 0.000 0.435 70 I N 1.075 121.534 120.570 -0.185 0.000 2.918 70 I HA 0.572 4.746 4.170 0.007 0.000 0.301 70 I C -1.009 175.060 176.117 -0.080 0.000 1.312 70 I CA -0.379 60.870 61.300 -0.084 0.000 1.007 70 I CB 2.606 40.574 38.000 -0.053 0.000 1.281 70 I HN 0.892 nan 8.210 nan 0.000 0.440 71 E N 3.801 124.005 120.200 0.006 0.000 2.171 71 E HA 0.399 4.753 4.350 0.007 0.000 0.271 71 E C -0.866 175.748 176.600 0.024 0.000 0.916 71 E CA -0.688 55.736 56.400 0.041 0.000 0.774 71 E CB 1.946 31.706 29.700 0.098 0.000 1.128 71 E HN 0.598 nan 8.360 nan 0.000 0.403 72 S N 2.486 118.197 115.700 0.019 0.000 2.617 72 S HA 0.356 4.830 4.470 0.007 0.000 0.269 72 S C -0.094 174.519 174.600 0.023 0.000 1.292 72 S CA -0.814 57.395 58.200 0.015 0.000 1.010 72 S CB 1.286 64.489 63.200 0.005 0.000 0.944 72 S HN 0.437 nan 8.310 nan 0.000 0.536 73 E N -0.204 120.006 120.200 0.018 0.000 2.266 73 E HA 0.609 4.963 4.350 0.007 0.000 0.268 73 E C -0.149 176.459 176.600 0.013 0.000 0.879 73 E CA -1.036 55.374 56.400 0.017 0.000 0.762 73 E CB 2.181 31.892 29.700 0.017 0.000 1.199 73 E HN 0.791 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.807 108.800 0.011 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 74 G CA 0.000 45.105 45.100 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925