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 1gtn_1_S 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 0.000 174.727 174.700 0.045 0.000 0.000 5 T CA 0.000 62.122 62.100 0.036 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 1.804 120.535 118.700 0.051 0.000 2.758 6 N HA 0.436 5.176 4.740 -0.000 0.000 0.293 6 N C -0.513 175.051 175.510 0.089 0.000 1.273 6 N CA -0.086 53.004 53.050 0.066 0.000 1.022 6 N CB 0.274 38.792 38.487 0.052 0.000 1.334 6 N HN 0.371 nan 8.380 nan 0.000 0.519 7 S N -0.254 115.513 115.700 0.110 0.000 2.610 7 S HA 0.114 4.583 4.470 -0.000 0.000 0.273 7 S C -0.035 174.676 174.600 0.184 0.000 1.274 7 S CA -0.648 57.634 58.200 0.137 0.000 1.023 7 S CB 0.865 64.159 63.200 0.158 0.000 0.962 7 S HN 0.369 nan 8.310 nan 0.000 0.523 8 D N 0.646 121.145 120.400 0.164 0.000 2.346 8 D HA 0.280 4.920 4.640 -0.000 0.000 0.236 8 D C -0.450 175.952 176.300 0.171 0.000 1.259 8 D CA 0.471 54.536 54.000 0.109 0.000 0.898 8 D CB 0.267 41.082 40.800 0.025 0.000 1.178 8 D HN 0.357 nan 8.370 nan 0.000 0.457 9 F N -1.195 118.759 119.950 0.006 0.000 2.645 9 F HA 0.525 5.052 4.527 -0.000 0.000 0.310 9 F C -0.970 174.765 175.800 -0.107 0.000 1.102 9 F CA -1.268 56.677 58.000 -0.092 0.000 0.952 9 F CB 0.648 39.604 39.000 -0.073 0.000 1.326 9 F HN 0.112 nan 8.300 nan 0.000 0.456 10 V N 0.112 120.004 119.914 -0.036 0.000 2.850 10 V HA 0.905 5.025 4.120 -0.000 0.000 0.315 10 V C -1.022 175.157 176.094 0.142 0.000 1.064 10 V CA -1.041 61.211 62.300 -0.080 0.000 0.979 10 V CB 1.405 33.147 31.823 -0.136 0.000 1.039 10 V HN 0.853 nan 8.190 nan 0.000 0.452 11 V N 4.148 124.107 119.914 0.076 0.000 2.459 11 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 11 V C -0.288 175.810 176.094 0.008 0.000 1.029 11 V CA -0.294 62.061 62.300 0.091 0.000 0.874 11 V CB 1.337 33.242 31.823 0.135 0.000 0.985 11 V HN 0.814 nan 8.190 nan 0.000 0.438 12 I N 4.423 125.006 120.570 0.022 0.000 2.447 12 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 12 I C -0.326 175.823 176.117 0.054 0.000 1.023 12 I CA -0.416 60.893 61.300 0.016 0.000 1.083 12 I CB 1.818 39.814 38.000 -0.007 0.000 1.245 12 I HN 0.541 nan 8.210 nan 0.000 0.434 13 K N 5.731 126.192 120.400 0.101 0.000 2.307 13 K HA 0.783 5.103 4.320 -0.000 0.000 0.263 13 K C -0.506 176.148 176.600 0.091 0.000 0.973 13 K CA -0.521 55.832 56.287 0.110 0.000 0.846 13 K CB 1.539 34.140 32.500 0.169 0.000 1.100 13 K HN 0.706 nan 8.250 nan 0.000 0.438 14 A N 5.031 127.882 122.820 0.052 0.000 2.488 14 A HA 0.217 4.537 4.320 -0.000 0.000 0.249 14 A C 0.485 178.091 177.584 0.037 0.000 1.083 14 A CA -0.259 51.801 52.037 0.038 0.000 0.768 14 A CB -0.030 18.982 19.000 0.020 0.000 1.017 14 A HN 0.943 nan 8.150 nan 0.000 0.496 15 L N 1.270 122.516 121.223 0.037 0.000 2.640 15 L HA 0.237 4.576 4.340 -0.000 0.000 0.230 15 L C 0.765 177.644 176.870 0.015 0.000 1.123 15 L CA 0.330 55.186 54.840 0.026 0.000 0.900 15 L CB -0.316 41.765 42.059 0.036 0.000 1.146 15 L HN 0.975 nan 8.230 nan 0.000 0.484 16 E N -2.212 117.997 120.200 0.014 0.000 2.437 16 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 16 E C -1.553 175.051 176.600 0.008 0.000 1.044 16 E CA -0.942 55.464 56.400 0.009 0.000 0.826 16 E CB 1.117 30.823 29.700 0.010 0.000 1.358 16 E HN -0.238 nan 8.360 nan 0.000 0.459 17 D N 0.049 120.452 120.400 0.005 0.000 2.357 17 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 17 D C 0.671 176.972 176.300 0.002 0.000 1.153 17 D CA 1.479 55.481 54.000 0.003 0.000 0.918 17 D CB 1.014 41.815 40.800 0.002 0.000 1.181 17 D HN 0.847 nan 8.370 nan 0.000 0.435 18 G N 0.381 109.181 108.800 -0.001 0.000 2.338 18 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.296 18 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.296 18 G C 0.066 174.964 174.900 -0.005 0.000 1.040 18 G CA -0.020 45.078 45.100 -0.003 0.000 1.004 18 G HN 0.380 nan 8.290 nan 0.000 0.509 19 V N 0.933 120.844 119.914 -0.006 0.000 2.461 19 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 19 V C 0.766 176.846 176.094 -0.024 0.000 1.047 19 V CA -0.535 61.760 62.300 -0.009 0.000 0.955 19 V CB 1.289 33.111 31.823 -0.003 0.000 0.988 19 V HN 0.485 nan 8.190 nan 0.000 0.471 20 N N 3.555 122.236 118.700 -0.032 0.000 2.425 20 N HA 0.365 5.105 4.740 -0.000 0.000 0.268 20 N C -0.959 174.504 175.510 -0.079 0.000 0.991 20 N CA -0.406 52.607 53.050 -0.061 0.000 0.931 20 N CB 2.124 40.579 38.487 -0.054 0.000 1.130 20 N HN 0.377 nan 8.380 nan 0.000 0.493 21 V N 4.919 124.776 119.914 -0.094 0.000 2.348 21 V HA 0.363 4.483 4.120 -0.000 0.000 0.270 21 V C 0.280 176.272 176.094 -0.171 0.000 1.037 21 V CA -0.421 61.814 62.300 -0.108 0.000 0.872 21 V CB 0.564 32.344 31.823 -0.073 0.000 1.002 21 V HN 0.513 nan 8.190 nan 0.000 0.464 22 I N 4.054 124.482 120.570 -0.237 0.000 2.354 22 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 22 I C 0.966 176.888 176.117 -0.325 0.000 0.989 22 I CA -0.249 60.820 61.300 -0.384 0.000 1.188 22 I CB 1.692 39.285 38.000 -0.679 0.000 1.342 22 I HN 0.660 nan 8.210 nan 0.000 0.457 23 G N 6.915 115.551 108.800 -0.273 0.000 2.338 23 G HA2 0.501 4.461 3.960 -0.000 0.000 0.295 23 G HA3 0.501 4.461 3.960 -0.000 0.000 0.295 23 G C -0.600 174.310 174.900 0.017 0.000 1.132 23 G CA -0.338 44.712 45.100 -0.084 0.000 0.922 23 G HN 0.256 nan 8.290 nan 0.000 0.427 24 L N 2.060 123.340 121.223 0.095 0.000 2.375 24 L HA 0.384 4.723 4.340 -0.000 0.000 0.271 24 L C 1.344 178.383 176.870 0.280 0.000 1.107 24 L CA -0.321 54.617 54.840 0.164 0.000 0.806 24 L CB 1.462 43.583 42.059 0.104 0.000 1.146 24 L HN 0.629 nan 8.230 nan 0.000 0.447 25 T N 0.379 115.091 114.554 0.264 0.000 2.901 25 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 25 T C 0.351 175.106 174.700 0.093 0.000 1.012 25 T CA -0.752 61.447 62.100 0.165 0.000 1.135 25 T CB 0.416 69.374 68.868 0.150 0.000 0.936 25 T HN 0.520 nan 8.240 nan 0.000 0.539 26 R N 1.503 122.024 120.500 0.034 0.000 2.643 26 R HA 0.472 4.812 4.340 -0.000 0.000 0.270 26 R C 0.951 177.251 176.300 -0.001 0.000 1.061 26 R CA 1.274 57.378 56.100 0.007 0.000 1.107 26 R CB -0.428 29.850 30.300 -0.037 0.000 0.999 26 R HN 1.187 nan 8.270 nan 0.000 0.460 27 G N 1.269 110.068 108.800 -0.001 0.000 2.384 27 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.204 27 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.204 27 G C 0.130 175.036 174.900 0.010 0.000 1.237 27 G CA -0.100 44.998 45.100 -0.003 0.000 1.060 27 G HN 0.735 nan 8.290 nan 0.000 0.514 28 A N -0.772 122.054 122.820 0.010 0.000 2.119 28 A HA 0.368 4.688 4.320 -0.000 0.000 0.217 28 A C 0.933 178.531 177.584 0.024 0.000 1.153 28 A CA 2.278 54.323 52.037 0.013 0.000 0.692 28 A CB -0.196 18.809 19.000 0.009 0.000 0.799 28 A HN 0.706 nan 8.150 nan 0.000 0.458 29 D N -0.720 119.700 120.400 0.033 0.000 2.192 29 D HA 0.451 5.091 4.640 -0.000 0.000 0.246 29 D C -0.869 175.472 176.300 0.069 0.000 1.042 29 D CA 0.112 54.141 54.000 0.048 0.000 0.847 29 D CB 1.312 42.143 40.800 0.051 0.000 1.186 29 D HN -0.077 nan 8.370 nan 0.000 0.461 30 T N 3.980 118.582 114.554 0.079 0.000 3.378 30 T HA 0.257 4.607 4.350 -0.000 0.000 0.359 30 T C 0.415 175.209 174.700 0.156 0.000 1.815 30 T CA -0.703 61.465 62.100 0.113 0.000 1.509 30 T CB 0.079 69.005 68.868 0.097 0.000 1.049 30 T HN 0.319 nan 8.240 nan 0.000 0.705 31 R N 0.310 120.920 120.500 0.183 0.000 0.000 31 R HA 0.673 5.012 4.340 -0.000 0.000 0.000 31 R C -1.001 175.560 176.300 0.436 0.000 0.000 31 R CA -0.732 55.508 56.100 0.233 0.000 0.000 31 R CB 0.631 31.014 30.300 0.137 0.000 0.000 31 R HN 0.026 nan 8.270 nan 0.000 0.000 32 F N 1.199 121.193 119.950 0.075 0.000 2.396 32 F HA 0.221 4.748 4.527 -0.000 0.000 0.343 32 F C 1.200 177.064 175.800 0.107 0.000 1.104 32 F CA -0.851 57.187 58.000 0.062 0.000 1.161 32 F CB 1.052 40.051 39.000 -0.001 0.000 1.146 32 F HN 0.833 nan 8.300 nan 0.000 0.522 33 H N -0.937 118.268 119.070 0.224 0.000 3.046 33 H HA 0.288 4.844 4.556 -0.000 0.000 0.262 33 H C -0.416 175.034 175.328 0.203 0.000 1.044 33 H CA 0.097 56.253 56.048 0.180 0.000 1.209 33 H CB 0.375 30.226 29.762 0.149 0.000 1.507 33 H HN 0.567 nan 8.280 nan 0.000 0.507 34 H N -0.400 118.309 119.070 -0.602 0.000 3.064 34 H HA 0.545 5.101 4.556 -0.000 0.000 0.352 34 H C -1.710 173.464 175.328 -0.257 0.000 1.260 34 H CA -0.722 55.095 56.048 -0.385 0.000 1.160 34 H CB 2.197 31.696 29.762 -0.440 0.000 1.879 34 H HN 0.122 nan 8.280 nan 0.000 0.544 35 S N 2.576 117.632 115.700 -1.075 0.000 2.789 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.286 35 S C -1.390 172.768 174.600 -0.737 0.000 1.153 35 S CA -0.615 57.183 58.200 -0.669 0.000 1.084 35 S CB 0.602 63.634 63.200 -0.281 0.000 1.036 35 S HN 0.600 nan 8.310 nan 0.000 0.484 36 E N 3.332 123.271 120.200 -0.435 0.000 2.115 36 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 36 E C -0.965 175.579 176.600 -0.092 0.000 0.987 36 E CA -0.354 55.958 56.400 -0.147 0.000 0.797 36 E CB 0.575 30.301 29.700 0.043 0.000 1.086 36 E HN 0.353 nan 8.360 nan 0.000 0.397 37 K N 3.935 124.298 120.400 -0.061 0.000 2.248 37 K HA 0.391 4.711 4.320 -0.000 0.000 0.281 37 K C -0.678 175.913 176.600 -0.015 0.000 1.054 37 K CA -0.154 56.111 56.287 -0.036 0.000 0.903 37 K CB 0.709 33.190 32.500 -0.031 0.000 1.077 37 K HN 0.456 nan 8.250 nan 0.000 0.474 38 L N 2.447 123.662 121.223 -0.012 0.000 2.334 38 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 38 L C -0.225 176.644 176.870 -0.001 0.000 1.013 38 L CA -1.089 53.749 54.840 -0.003 0.000 0.816 38 L CB 1.602 43.660 42.059 -0.000 0.000 1.278 38 L HN 0.537 nan 8.230 nan 0.000 0.431 39 D N 0.946 121.347 120.400 0.002 0.000 2.332 39 D HA 0.169 4.809 4.640 -0.000 0.000 0.252 39 D C -0.232 176.071 176.300 0.005 0.000 1.050 39 D CA -0.605 53.396 54.000 0.003 0.000 0.970 39 D CB 1.370 42.171 40.800 0.002 0.000 1.141 39 D HN 0.279 nan 8.370 nan 0.000 0.485 40 K N 0.043 120.445 120.400 0.005 0.000 2.491 40 K HA 0.164 4.484 4.320 -0.000 0.000 0.279 40 K C 0.907 177.510 176.600 0.005 0.000 1.026 40 K CA 0.920 57.210 56.287 0.006 0.000 1.070 40 K CB -0.110 32.392 32.500 0.003 0.000 0.887 40 K HN 0.630 nan 8.250 nan 0.000 0.481 41 G N 2.923 111.729 108.800 0.009 0.000 2.217 41 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 41 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 41 G C -0.215 174.691 174.900 0.011 0.000 0.990 41 G CA 0.138 45.242 45.100 0.007 0.000 0.627 41 G HN 0.678 nan 8.290 nan 0.000 0.522 42 E N -0.058 120.149 120.200 0.012 0.000 2.354 42 E HA 0.497 4.847 4.350 -0.000 0.000 0.269 42 E C -0.315 176.297 176.600 0.019 0.000 1.036 42 E CA -0.341 56.066 56.400 0.011 0.000 0.876 42 E CB 2.044 31.748 29.700 0.007 0.000 1.009 42 E HN 0.104 nan 8.360 nan 0.000 0.416 43 V N 4.022 123.946 119.914 0.017 0.000 2.448 43 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 43 V C -0.808 175.293 176.094 0.011 0.000 1.025 43 V CA -0.762 61.552 62.300 0.024 0.000 0.859 43 V CB 1.481 33.322 31.823 0.029 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.431 44 L N 7.274 128.504 121.223 0.012 0.000 2.313 44 L HA 0.703 5.043 4.340 -0.000 0.000 0.283 44 L C -0.719 176.151 176.870 0.001 0.000 1.013 44 L CA 0.064 54.904 54.840 -0.001 0.000 0.816 44 L CB 1.431 43.488 42.059 -0.003 0.000 1.236 44 L HN 0.568 nan 8.230 nan 0.000 0.419 45 I N 5.513 126.070 120.570 -0.022 0.000 2.354 45 I HA 0.753 4.923 4.170 -0.000 0.000 0.286 45 I C -0.132 175.960 176.117 -0.041 0.000 1.007 45 I CA -0.289 60.997 61.300 -0.024 0.000 1.167 45 I CB 1.508 39.434 38.000 -0.124 0.000 1.320 45 I HN 0.755 nan 8.210 nan 0.000 0.458 46 A N 5.723 128.549 122.820 0.010 0.000 2.435 46 A HA 0.734 5.054 4.320 -0.000 0.000 0.304 46 A C -0.836 176.737 177.584 -0.019 0.000 1.064 46 A CA -0.637 51.381 52.037 -0.031 0.000 0.727 46 A CB 1.493 20.454 19.000 -0.065 0.000 1.284 46 A HN 0.669 nan 8.150 nan 0.000 0.415 47 Q N 0.302 120.084 119.800 -0.030 0.000 2.205 47 Q HA 0.533 4.873 4.340 -0.000 0.000 0.249 47 Q C -1.257 174.654 176.000 -0.149 0.000 0.948 47 Q CA -0.448 55.349 55.803 -0.011 0.000 0.895 47 Q CB 1.349 30.131 28.738 0.074 0.000 1.249 47 Q HN 0.641 nan 8.270 nan 0.000 0.458 48 F N 0.839 120.834 119.950 0.074 0.000 2.459 48 F HA 0.235 4.762 4.527 -0.000 0.000 0.346 48 F C 1.068 176.899 175.800 0.051 0.000 1.128 48 F CA 0.230 58.261 58.000 0.052 0.000 1.268 48 F CB 0.933 39.949 39.000 0.027 0.000 1.161 48 F HN 0.524 nan 8.300 nan 0.000 0.583 49 T N -2.175 112.525 114.554 0.244 0.000 2.681 49 T HA 0.234 4.584 4.350 -0.000 0.000 0.296 49 T C 0.671 175.418 174.700 0.078 0.000 1.157 49 T CA -0.649 61.535 62.100 0.139 0.000 1.025 49 T CB 1.230 70.177 68.868 0.132 0.000 1.441 49 T HN 0.646 nan 8.240 nan 0.000 0.504 50 E N -0.261 119.953 120.200 0.024 0.000 2.160 50 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 50 E C 1.204 177.632 176.600 -0.287 0.000 0.991 50 E CA 1.704 58.023 56.400 -0.136 0.000 0.810 50 E CB -0.193 29.388 29.700 -0.199 0.000 0.742 50 E HN 0.755 nan 8.360 nan 0.000 0.466 51 H N -1.388 117.635 119.070 -0.078 0.000 2.654 51 H HA 0.225 4.781 4.556 -0.000 0.000 0.264 51 H C -0.309 174.865 175.328 -0.256 0.000 0.954 51 H CA 0.781 56.700 56.048 -0.215 0.000 1.199 51 H CB 1.037 30.587 29.762 -0.354 0.000 1.446 51 H HN -0.098 nan 8.280 nan 0.000 0.516 52 T N -0.074 114.510 114.554 0.050 0.000 2.815 52 T HA 0.240 4.590 4.350 -0.000 0.000 0.289 52 T C 0.559 175.435 174.700 0.294 0.000 1.000 52 T CA -0.416 61.796 62.100 0.188 0.000 0.958 52 T CB 1.392 70.432 68.868 0.285 0.000 0.944 52 T HN 0.297 nan 8.240 nan 0.000 0.442 53 S N 1.045 116.894 115.700 0.249 0.000 2.603 53 S HA 0.660 5.129 4.470 -0.000 0.000 0.232 53 S C 0.424 175.135 174.600 0.186 0.000 1.016 53 S CA -0.197 58.105 58.200 0.170 0.000 0.976 53 S CB 0.437 63.657 63.200 0.034 0.000 0.921 53 S HN 0.902 nan 8.310 nan 0.000 0.516 54 A N 0.738 123.768 122.820 0.350 0.000 2.589 54 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 54 A C -1.475 176.268 177.584 0.264 0.000 1.062 54 A CA -0.760 51.493 52.037 0.359 0.000 0.686 54 A CB 0.992 20.087 19.000 0.158 0.000 1.282 54 A HN 0.391 nan 8.150 nan 0.000 0.404 55 I N 1.056 121.750 120.570 0.207 0.000 2.498 55 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 55 I C -0.188 175.921 176.117 -0.014 0.000 1.032 55 I CA -0.537 60.777 61.300 0.023 0.000 1.073 55 I CB 2.300 40.258 38.000 -0.070 0.000 1.251 55 I HN 0.686 nan 8.210 nan 0.000 0.426 56 K N 5.441 125.784 120.400 -0.096 0.000 2.244 56 K HA 0.687 5.007 4.320 -0.000 0.000 0.260 56 K C -1.525 175.014 176.600 -0.102 0.000 0.951 56 K CA -0.539 55.690 56.287 -0.096 0.000 0.826 56 K CB 1.864 34.274 32.500 -0.150 0.000 1.108 56 K HN 0.405 nan 8.250 nan 0.000 0.433 57 V N 4.986 124.865 119.914 -0.058 0.000 2.384 57 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 57 V C -0.299 175.778 176.094 -0.029 0.000 1.020 57 V CA -0.802 61.468 62.300 -0.049 0.000 0.850 57 V CB 1.298 33.099 31.823 -0.036 0.000 0.987 57 V HN 0.755 nan 8.190 nan 0.000 0.436 58 R N 3.001 123.484 120.500 -0.028 0.000 2.387 58 R HA 0.741 5.081 4.340 -0.000 0.000 0.314 58 R C 0.333 176.631 176.300 -0.004 0.000 0.958 58 R CA 0.101 56.197 56.100 -0.008 0.000 0.846 58 R CB 1.920 32.222 30.300 0.002 0.000 1.147 58 R HN 1.129 nan 8.270 nan 0.000 0.447 59 G N 1.952 110.755 108.800 0.005 0.000 2.603 59 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 59 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 59 G C -1.166 173.742 174.900 0.013 0.000 1.286 59 G CA -0.984 44.121 45.100 0.008 0.000 0.871 59 G HN 0.508 nan 8.290 nan 0.000 0.568 60 K N 0.335 120.745 120.400 0.017 0.000 2.363 60 K HA 0.580 4.900 4.320 -0.000 0.000 0.289 60 K C 0.402 177.024 176.600 0.036 0.000 1.063 60 K CA 0.629 56.932 56.287 0.026 0.000 0.967 60 K CB 0.039 32.554 32.500 0.025 0.000 0.987 60 K HN 1.448 nan 8.250 nan 0.000 0.473 61 A N 4.074 126.923 122.820 0.048 0.000 2.587 61 A HA 0.351 4.670 4.320 -0.000 0.000 0.293 61 A C -2.149 175.507 177.584 0.120 0.000 1.087 61 A CA -0.734 51.345 52.037 0.070 0.000 0.692 61 A CB 0.828 19.850 19.000 0.037 0.000 1.291 61 A HN 0.696 nan 8.150 nan 0.000 0.407 62 Y N 1.249 121.549 120.300 0.001 0.000 2.331 62 Y HA 0.716 5.266 4.550 -0.000 0.000 0.338 62 Y C -0.884 175.018 175.900 0.004 0.000 0.976 62 Y CA -0.641 57.461 58.100 0.003 0.000 1.137 62 Y CB 0.822 39.285 38.460 0.005 0.000 1.172 62 Y HN 0.517 nan 8.280 nan 0.000 0.478 63 I N 6.166 126.463 120.570 -0.456 0.000 2.433 63 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 63 I C -0.940 174.885 176.117 -0.486 0.000 1.001 63 I CA -0.600 60.496 61.300 -0.339 0.000 1.119 63 I CB 1.882 39.776 38.000 -0.176 0.000 1.289 63 I HN 0.528 nan 8.210 nan 0.000 0.438 64 Q N 4.803 124.413 119.800 -0.316 0.000 2.330 64 Q HA 0.587 4.927 4.340 -0.000 0.000 0.269 64 Q C -0.547 175.345 176.000 -0.180 0.000 1.022 64 Q CA -0.762 54.898 55.803 -0.240 0.000 0.796 64 Q CB 2.682 31.340 28.738 -0.133 0.000 1.271 64 Q HN 0.775 nan 8.270 nan 0.000 0.450 65 T N -2.210 112.230 114.554 -0.191 0.000 2.831 65 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 65 T C 0.736 175.273 174.700 -0.272 0.000 1.070 65 T CA -0.875 61.070 62.100 -0.260 0.000 1.010 65 T CB 1.501 70.226 68.868 -0.239 0.000 1.264 65 T HN 0.689 nan 8.240 nan 0.000 0.532 66 R N -0.372 119.898 120.500 -0.382 0.000 2.226 66 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 66 R C 0.989 177.187 176.300 -0.171 0.000 1.161 66 R CA 1.764 57.673 56.100 -0.317 0.000 0.997 66 R CB -0.429 29.640 30.300 -0.385 0.000 0.870 66 R HN 0.694 nan 8.270 nan 0.000 0.465 67 H N -1.419 117.612 119.070 -0.065 0.000 2.549 67 H HA 0.376 4.931 4.556 -0.000 0.000 0.279 67 H C 0.818 176.120 175.328 -0.043 0.000 1.018 67 H CA 0.685 56.706 56.048 -0.046 0.000 1.175 67 H CB 0.816 30.555 29.762 -0.037 0.000 1.485 67 H HN 0.463 nan 8.280 nan 0.000 0.543 68 G N 0.059 108.872 108.800 0.023 0.000 2.334 68 G HA2 0.099 4.059 3.960 -0.000 0.000 0.315 68 G HA3 0.099 4.059 3.960 -0.000 0.000 0.315 68 G C -1.071 173.795 174.900 -0.056 0.000 1.284 68 G CA -0.438 44.662 45.100 0.001 0.000 0.985 68 G HN 0.363 nan 8.290 nan 0.000 0.504 69 V N -1.677 118.201 119.914 -0.060 0.000 2.919 69 V HA 0.970 5.090 4.120 -0.000 0.000 0.316 69 V C 0.143 176.173 176.094 -0.107 0.000 1.077 69 V CA -0.824 61.386 62.300 -0.150 0.000 0.977 69 V CB 1.711 33.465 31.823 -0.115 0.000 1.039 69 V HN 1.721 nan 8.190 nan 0.000 0.441 70 I N 0.460 120.925 120.570 -0.174 0.000 2.842 70 I HA 0.514 4.684 4.170 -0.000 0.000 0.296 70 I C -1.403 174.660 176.117 -0.089 0.000 1.538 70 I CA -0.303 60.948 61.300 -0.082 0.000 0.994 70 I CB 2.514 40.480 38.000 -0.056 0.000 1.372 70 I HN 0.908 nan 8.210 nan 0.000 0.478 71 E N 3.398 123.597 120.200 -0.002 0.000 2.210 71 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 71 E C -0.981 175.632 176.600 0.023 0.000 0.883 71 E CA -0.713 55.710 56.400 0.038 0.000 0.761 71 E CB 2.110 31.869 29.700 0.098 0.000 1.156 71 E HN 0.571 nan 8.360 nan 0.000 0.412 72 S N 2.443 118.155 115.700 0.019 0.000 2.584 72 S HA 0.309 4.779 4.470 -0.000 0.000 0.273 72 S C -0.099 174.515 174.600 0.024 0.000 1.311 72 S CA -0.724 57.485 58.200 0.015 0.000 1.034 72 S CB 1.152 64.356 63.200 0.006 0.000 0.939 72 S HN 0.419 nan 8.310 nan 0.000 0.513 73 E N 0.489 120.701 120.200 0.019 0.000 2.256 73 E HA 0.660 5.010 4.350 -0.000 0.000 0.267 73 E C 0.055 176.665 176.600 0.016 0.000 0.892 73 E CA -1.123 55.289 56.400 0.020 0.000 0.775 73 E CB 2.056 31.768 29.700 0.020 0.000 1.207 73 E HN 0.784 nan 8.360 nan 0.000 0.420 74 G N 0.000 108.809 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.108 45.100 0.014 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925