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 1utv_1_E 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 0.000 174.721 174.700 0.035 0.000 0.000 5 T CA 0.000 62.114 62.100 0.023 0.000 0.000 5 T CB 0.000 68.874 68.868 0.011 0.000 0.000 6 N N 1.206 119.932 118.700 0.044 0.000 2.538 6 N HA 0.350 5.090 4.740 -0.001 0.000 0.291 6 N C -0.381 175.179 175.510 0.084 0.000 1.323 6 N CA -0.258 52.829 53.050 0.061 0.000 0.934 6 N CB 0.496 39.012 38.487 0.047 0.000 1.255 6 N HN 0.266 nan 8.380 nan 0.000 0.509 7 S N -0.184 115.577 115.700 0.102 0.000 2.614 7 S HA 0.092 4.561 4.470 -0.001 0.000 0.265 7 S C 0.024 174.734 174.600 0.184 0.000 1.303 7 S CA -0.458 57.822 58.200 0.132 0.000 1.000 7 S CB 1.161 64.452 63.200 0.152 0.000 0.935 7 S HN 0.261 nan 8.310 nan 0.000 0.551 8 D N 0.582 121.093 120.400 0.184 0.000 2.378 8 D HA 0.300 4.940 4.640 -0.001 0.000 0.238 8 D C -0.491 175.928 176.300 0.198 0.000 1.180 8 D CA 0.656 54.737 54.000 0.136 0.000 0.895 8 D CB 0.432 41.292 40.800 0.100 0.000 1.192 8 D HN 0.384 nan 8.370 nan 0.000 0.438 9 F N -1.139 118.804 119.950 -0.012 0.000 2.629 9 F HA 0.574 5.100 4.527 -0.001 0.000 0.316 9 F C -0.835 174.886 175.800 -0.132 0.000 1.081 9 F CA -1.188 56.742 58.000 -0.116 0.000 0.954 9 F CB 0.823 39.769 39.000 -0.089 0.000 1.337 9 F HN 0.073 nan 8.300 nan 0.000 0.474 10 V N -0.054 119.861 119.914 0.002 0.000 2.715 10 V HA 0.857 4.977 4.120 -0.001 0.000 0.310 10 V C -1.130 175.030 176.094 0.110 0.000 1.054 10 V CA -1.033 61.235 62.300 -0.054 0.000 0.928 10 V CB 1.271 33.013 31.823 -0.134 0.000 1.007 10 V HN 0.849 nan 8.190 nan 0.000 0.437 11 V N 5.221 125.171 119.914 0.060 0.000 2.398 11 V HA 0.571 4.691 4.120 -0.001 0.000 0.286 11 V C -0.198 175.890 176.094 -0.010 0.000 1.026 11 V CA -0.227 62.114 62.300 0.069 0.000 0.868 11 V CB 1.205 33.084 31.823 0.094 0.000 0.982 11 V HN 0.812 nan 8.190 nan 0.000 0.443 12 I N 4.778 125.351 120.570 0.006 0.000 2.447 12 I HA 0.467 4.637 4.170 -0.001 0.000 0.287 12 I C -0.234 175.907 176.117 0.041 0.000 1.023 12 I CA -0.415 60.885 61.300 -0.001 0.000 1.083 12 I CB 1.743 39.732 38.000 -0.018 0.000 1.245 12 I HN 0.487 nan 8.210 nan 0.000 0.434 13 K N 5.511 125.965 120.400 0.090 0.000 2.265 13 K HA 0.752 5.071 4.320 -0.001 0.000 0.267 13 K C -0.376 176.276 176.600 0.086 0.000 0.994 13 K CA -0.539 55.811 56.287 0.106 0.000 0.860 13 K CB 1.457 34.062 32.500 0.174 0.000 1.099 13 K HN 0.735 nan 8.250 nan 0.000 0.448 14 A N 5.016 127.865 122.820 0.049 0.000 2.488 14 A HA 0.195 4.515 4.320 -0.001 0.000 0.249 14 A C 0.570 178.176 177.584 0.037 0.000 1.083 14 A CA -0.191 51.867 52.037 0.035 0.000 0.768 14 A CB 0.026 19.037 19.000 0.017 0.000 1.017 14 A HN 0.935 nan 8.150 nan 0.000 0.496 15 L N 1.331 122.576 121.223 0.037 0.000 2.640 15 L HA 0.227 4.566 4.340 -0.001 0.000 0.230 15 L C 0.795 177.675 176.870 0.015 0.000 1.123 15 L CA 0.273 55.130 54.840 0.027 0.000 0.900 15 L CB -0.340 41.741 42.059 0.037 0.000 1.146 15 L HN 0.963 nan 8.230 nan 0.000 0.484 16 E N -2.072 118.136 120.200 0.013 0.000 2.445 16 E HA 0.260 4.609 4.350 -0.001 0.000 0.279 16 E C -1.506 175.097 176.600 0.005 0.000 1.018 16 E CA -0.973 55.432 56.400 0.008 0.000 0.816 16 E CB 1.106 30.811 29.700 0.008 0.000 1.356 16 E HN -0.230 nan 8.360 nan 0.000 0.462 17 D N 0.008 120.409 120.400 0.003 0.000 2.399 17 D HA 0.313 4.953 4.640 -0.001 0.000 0.241 17 D C 0.871 177.170 176.300 -0.002 0.000 1.133 17 D CA 1.748 55.749 54.000 0.000 0.000 0.890 17 D CB 1.000 41.800 40.800 -0.000 0.000 1.201 17 D HN 0.840 nan 8.370 nan 0.000 0.432 18 G N 0.682 109.479 108.800 -0.005 0.000 2.198 18 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.257 18 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.257 18 G C 0.292 175.184 174.900 -0.013 0.000 1.042 18 G CA 0.037 45.131 45.100 -0.010 0.000 0.791 18 G HN 0.453 nan 8.290 nan 0.000 0.502 19 V N 0.898 120.804 119.914 -0.012 0.000 2.655 19 V HA 0.203 4.322 4.120 -0.001 0.000 0.300 19 V C 0.629 176.702 176.094 -0.037 0.000 1.044 19 V CA -0.171 62.119 62.300 -0.017 0.000 1.095 19 V CB 1.099 32.917 31.823 -0.009 0.000 0.952 19 V HN 0.452 nan 8.190 nan 0.000 0.485 20 N N 3.156 121.825 118.700 -0.051 0.000 2.392 20 N HA 0.408 5.147 4.740 -0.001 0.000 0.283 20 N C -1.065 174.379 175.510 -0.110 0.000 1.003 20 N CA -0.371 52.624 53.050 -0.092 0.000 0.892 20 N CB 2.257 40.681 38.487 -0.106 0.000 1.193 20 N HN 0.368 nan 8.380 nan 0.000 0.487 21 V N 4.299 124.139 119.914 -0.124 0.000 2.328 21 V HA 0.425 4.545 4.120 -0.001 0.000 0.278 21 V C 0.254 176.225 176.094 -0.204 0.000 1.021 21 V CA -0.551 61.672 62.300 -0.128 0.000 0.838 21 V CB 0.600 32.377 31.823 -0.077 0.000 0.999 21 V HN 0.488 nan 8.190 nan 0.000 0.447 22 I N 4.045 124.446 120.570 -0.282 0.000 2.354 22 I HA 0.567 4.736 4.170 -0.001 0.000 0.292 22 I C 0.952 176.844 176.117 -0.374 0.000 0.989 22 I CA -0.209 60.802 61.300 -0.482 0.000 1.188 22 I CB 1.665 39.143 38.000 -0.870 0.000 1.342 22 I HN 0.644 nan 8.210 nan 0.000 0.457 23 G N 6.609 115.158 108.800 -0.419 0.000 2.325 23 G HA2 0.586 4.546 3.960 -0.001 0.000 0.298 23 G HA3 0.586 4.546 3.960 -0.001 0.000 0.298 23 G C -0.874 173.792 174.900 -0.390 0.000 1.134 23 G CA -0.322 44.549 45.100 -0.382 0.000 0.876 23 G HN 0.277 nan 8.290 nan 0.000 0.452 24 L N 1.885 123.092 121.223 -0.027 0.000 2.317 24 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 24 L C 1.164 178.201 176.870 0.278 0.000 1.024 24 L CA -0.504 54.427 54.840 0.151 0.000 0.810 24 L CB 1.895 44.064 42.059 0.183 0.000 1.240 24 L HN 0.675 nan 8.230 nan 0.000 0.427 25 T N 0.467 115.215 114.554 0.324 0.000 2.916 25 T HA 0.213 4.563 4.350 -0.001 0.000 0.303 25 T C 0.419 175.243 174.700 0.206 0.000 1.025 25 T CA -0.591 61.703 62.100 0.323 0.000 1.142 25 T CB 0.322 69.338 68.868 0.247 0.000 0.947 25 T HN 0.553 nan 8.240 nan 0.000 0.544 26 R N 1.687 122.294 120.500 0.179 0.000 2.679 26 R HA 0.475 4.814 4.340 -0.001 0.000 0.268 26 R C 0.876 177.224 176.300 0.080 0.000 1.044 26 R CA 1.211 57.373 56.100 0.103 0.000 1.105 26 R CB -0.439 29.898 30.300 0.063 0.000 0.989 26 R HN 1.216 nan 8.270 nan 0.000 0.447 27 G N 1.054 109.886 108.800 0.053 0.000 2.362 27 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.517 27 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.517 27 G C 0.156 175.079 174.900 0.038 0.000 1.256 27 G CA -0.146 44.978 45.100 0.040 0.000 1.027 27 G HN 0.722 nan 8.290 nan 0.000 0.491 28 A N -0.691 122.147 122.820 0.031 0.000 2.019 28 A HA 0.273 4.593 4.320 -0.001 0.000 0.219 28 A C 1.088 178.691 177.584 0.032 0.000 1.164 28 A CA 2.585 54.638 52.037 0.026 0.000 0.644 28 A CB -0.421 18.591 19.000 0.020 0.000 0.805 28 A HN 0.907 nan 8.150 nan 0.000 0.449 29 D N -1.063 119.363 120.400 0.043 0.000 2.175 29 D HA 0.485 5.124 4.640 -0.001 0.000 0.248 29 D C -0.866 175.474 176.300 0.068 0.000 1.047 29 D CA 0.255 54.285 54.000 0.049 0.000 0.883 29 D CB 1.032 41.863 40.800 0.051 0.000 1.180 29 D HN -0.043 nan 8.370 nan 0.000 0.438 30 T N 4.041 118.633 114.554 0.063 0.000 3.060 30 T HA 0.411 4.760 4.350 -0.001 0.000 0.367 30 T C -0.308 174.441 174.700 0.083 0.000 1.229 30 T CA -0.757 61.394 62.100 0.085 0.000 1.104 30 T CB 0.224 69.134 68.868 0.070 0.000 1.083 30 T HN 0.424 nan 8.240 nan 0.000 0.524 31 R N 0.951 121.526 120.500 0.125 0.000 2.869 31 R HA 0.718 5.058 4.340 -0.001 0.000 0.263 31 R C -1.276 175.193 176.300 0.282 0.000 1.066 31 R CA -0.961 55.206 56.100 0.111 0.000 0.960 31 R CB 0.890 31.232 30.300 0.069 0.000 1.221 31 R HN 0.078 nan 8.270 nan 0.000 0.474 32 F N 1.932 121.898 119.950 0.025 0.000 2.443 32 F HA 0.194 4.720 4.527 -0.001 0.000 0.353 32 F C 1.252 177.074 175.800 0.037 0.000 1.101 32 F CA -0.570 57.419 58.000 -0.019 0.000 1.226 32 F CB 0.925 39.902 39.000 -0.038 0.000 1.140 32 F HN 0.845 nan 8.300 nan 0.000 0.557 33 H N -0.796 118.406 119.070 0.220 0.000 3.058 33 H HA 0.262 4.818 4.556 -0.001 0.000 0.258 33 H C -0.481 174.950 175.328 0.172 0.000 1.015 33 H CA 0.113 56.254 56.048 0.155 0.000 1.210 33 H CB 0.248 30.078 29.762 0.112 0.000 1.481 33 H HN 0.572 nan 8.280 nan 0.000 0.492 34 H N -0.406 118.512 119.070 -0.254 0.000 3.112 34 H HA 0.498 5.053 4.556 -0.001 0.000 0.347 34 H C -1.753 173.422 175.328 -0.255 0.000 1.188 34 H CA -0.575 55.396 56.048 -0.129 0.000 1.240 34 H CB 1.930 31.701 29.762 0.016 0.000 1.920 34 H HN 0.166 nan 8.280 nan 0.000 0.535 35 S N 3.241 118.418 115.700 -0.871 0.000 2.707 35 S HA 0.301 4.771 4.470 -0.001 0.000 0.312 35 S C -1.061 173.109 174.600 -0.716 0.000 1.116 35 S CA -0.698 57.118 58.200 -0.640 0.000 1.078 35 S CB 0.782 63.741 63.200 -0.402 0.000 0.997 35 S HN 0.629 nan 8.310 nan 0.000 0.477 36 E N 3.535 123.508 120.200 -0.378 0.000 2.167 36 E HA 0.385 4.735 4.350 -0.001 0.000 0.284 36 E C -0.962 175.582 176.600 -0.093 0.000 1.016 36 E CA -0.352 55.983 56.400 -0.109 0.000 0.817 36 E CB 0.531 30.292 29.700 0.103 0.000 1.080 36 E HN 0.371 nan 8.360 nan 0.000 0.397 37 K N 3.571 123.929 120.400 -0.070 0.000 2.234 37 K HA 0.424 4.744 4.320 -0.001 0.000 0.282 37 K C -0.753 175.834 176.600 -0.022 0.000 1.039 37 K CA -0.150 56.108 56.287 -0.050 0.000 0.928 37 K CB 0.827 33.299 32.500 -0.046 0.000 1.039 37 K HN 0.479 nan 8.250 nan 0.000 0.470 38 L N 2.738 123.949 121.223 -0.019 0.000 2.341 38 L HA 0.419 4.759 4.340 -0.001 0.000 0.278 38 L C -0.382 176.486 176.870 -0.005 0.000 1.005 38 L CA -1.062 53.773 54.840 -0.007 0.000 0.818 38 L CB 1.759 43.815 42.059 -0.004 0.000 1.259 38 L HN 0.537 nan 8.230 nan 0.000 0.418 39 D N 1.795 122.194 120.400 -0.001 0.000 2.340 39 D HA 0.150 4.790 4.640 -0.001 0.000 0.251 39 D C -0.040 176.262 176.300 0.004 0.000 1.080 39 D CA -0.501 53.499 54.000 0.000 0.000 0.971 39 D CB 1.258 42.058 40.800 0.000 0.000 1.137 39 D HN 0.271 nan 8.370 nan 0.000 0.475 40 K N 0.103 120.505 120.400 0.004 0.000 2.491 40 K HA 0.140 4.459 4.320 -0.001 0.000 0.279 40 K C 0.898 177.501 176.600 0.006 0.000 1.026 40 K CA 0.928 57.218 56.287 0.006 0.000 1.070 40 K CB -0.031 32.471 32.500 0.003 0.000 0.887 40 K HN 0.643 nan 8.250 nan 0.000 0.481 41 G N 3.040 111.846 108.800 0.010 0.000 2.241 41 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.244 41 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.244 41 G C -0.233 174.675 174.900 0.014 0.000 0.998 41 G CA 0.134 45.240 45.100 0.010 0.000 0.621 41 G HN 0.694 nan 8.290 nan 0.000 0.519 42 E N 0.092 120.299 120.200 0.013 0.000 2.383 42 E HA 0.452 4.802 4.350 -0.001 0.000 0.264 42 E C -0.168 176.444 176.600 0.019 0.000 1.050 42 E CA -0.113 56.294 56.400 0.012 0.000 0.896 42 E CB 1.890 31.595 29.700 0.007 0.000 0.982 42 E HN 0.145 nan 8.360 nan 0.000 0.424 43 V N 3.579 123.504 119.914 0.017 0.000 2.495 43 V HA 0.287 4.406 4.120 -0.001 0.000 0.298 43 V C -0.685 175.414 176.094 0.009 0.000 1.031 43 V CA -0.796 61.517 62.300 0.023 0.000 0.871 43 V CB 1.488 33.331 31.823 0.032 0.000 0.988 43 V HN 0.415 nan 8.190 nan 0.000 0.432 44 L N 6.626 127.854 121.223 0.009 0.000 2.341 44 L HA 0.701 5.040 4.340 -0.001 0.000 0.278 44 L C -0.769 176.098 176.870 -0.004 0.000 1.005 44 L CA 0.029 54.866 54.840 -0.005 0.000 0.818 44 L CB 1.542 43.597 42.059 -0.007 0.000 1.259 44 L HN 0.572 nan 8.230 nan 0.000 0.418 45 I N 5.342 125.896 120.570 -0.025 0.000 2.382 45 I HA 0.727 4.897 4.170 -0.001 0.000 0.285 45 I C -0.272 175.812 176.117 -0.054 0.000 1.007 45 I CA -0.326 60.957 61.300 -0.029 0.000 1.142 45 I CB 1.583 39.509 38.000 -0.124 0.000 1.289 45 I HN 0.727 nan 8.210 nan 0.000 0.453 46 A N 6.075 128.890 122.820 -0.009 0.000 2.374 46 A HA 0.660 4.979 4.320 -0.001 0.000 0.305 46 A C -0.653 176.893 177.584 -0.064 0.000 1.053 46 A CA -0.626 51.380 52.037 -0.052 0.000 0.726 46 A CB 1.203 20.156 19.000 -0.078 0.000 1.229 46 A HN 0.674 nan 8.150 nan 0.000 0.431 47 Q N 0.609 120.380 119.800 -0.049 0.000 2.256 47 Q HA 0.478 4.817 4.340 -0.001 0.000 0.232 47 Q C -1.126 174.781 176.000 -0.155 0.000 0.965 47 Q CA -0.237 55.552 55.803 -0.023 0.000 0.908 47 Q CB 0.960 29.729 28.738 0.051 0.000 1.209 47 Q HN 0.649 nan 8.270 nan 0.000 0.489 48 F N 0.771 120.769 119.950 0.080 0.000 2.418 48 F HA 0.262 4.789 4.527 0.000 0.000 0.341 48 F C 0.980 176.810 175.800 0.050 0.000 1.120 48 F CA 0.069 58.106 58.000 0.062 0.000 1.232 48 F CB 1.055 40.080 39.000 0.042 0.000 1.175 48 F HN 0.514 nan 8.300 nan 0.000 0.569 49 T N -2.238 112.459 114.554 0.239 0.000 2.681 49 T HA 0.244 4.594 4.350 -0.001 0.000 0.296 49 T C 0.710 175.436 174.700 0.044 0.000 1.157 49 T CA -0.756 61.412 62.100 0.114 0.000 1.025 49 T CB 1.322 70.244 68.868 0.091 0.000 1.441 49 T HN 0.633 nan 8.240 nan 0.000 0.504 50 E N -0.156 120.004 120.200 -0.066 0.000 2.130 50 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 50 E C 1.352 177.759 176.600 -0.320 0.000 0.998 50 E CA 1.899 58.159 56.400 -0.233 0.000 0.806 50 E CB -0.231 29.233 29.700 -0.393 0.000 0.738 50 E HN 0.764 nan 8.360 nan 0.000 0.459 51 H N -1.674 117.390 119.070 -0.010 0.000 2.562 51 H HA 0.173 4.729 4.556 -0.001 0.000 0.267 51 H C -0.212 175.145 175.328 0.047 0.000 0.959 51 H CA 0.761 56.767 56.048 -0.071 0.000 1.204 51 H CB 0.891 30.495 29.762 -0.264 0.000 1.430 51 H HN -0.107 nan 8.280 nan 0.000 0.545 52 T N -0.160 114.539 114.554 0.242 0.000 2.864 52 T HA 0.166 4.516 4.350 -0.001 0.000 0.299 52 T C 0.513 175.429 174.700 0.360 0.000 1.011 52 T CA -0.463 61.855 62.100 0.363 0.000 0.975 52 T CB 1.358 70.453 68.868 0.377 0.000 0.962 52 T HN 0.282 nan 8.240 nan 0.000 0.448 53 S N 1.158 117.035 115.700 0.294 0.000 2.559 53 S HA 0.656 5.125 4.470 -0.001 0.000 0.226 53 S C 0.527 175.238 174.600 0.185 0.000 1.000 53 S CA -0.206 58.107 58.200 0.189 0.000 0.948 53 S CB 0.468 63.708 63.200 0.065 0.000 0.870 53 S HN 0.852 nan 8.310 nan 0.000 0.497 54 A N 0.694 123.711 122.820 0.329 0.000 2.594 54 A HA 0.796 5.116 4.320 -0.001 0.000 0.295 54 A C -1.484 176.266 177.584 0.278 0.000 1.071 54 A CA -0.750 51.488 52.037 0.334 0.000 0.685 54 A CB 1.081 20.183 19.000 0.170 0.000 1.285 54 A HN 0.386 nan 8.150 nan 0.000 0.405 55 I N 1.111 121.819 120.570 0.229 0.000 2.499 55 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 55 I C -0.284 175.849 176.117 0.027 0.000 1.048 55 I CA -0.410 60.923 61.300 0.055 0.000 1.062 55 I CB 2.251 40.224 38.000 -0.046 0.000 1.238 55 I HN 0.688 nan 8.210 nan 0.000 0.426 56 K N 5.408 125.784 120.400 -0.039 0.000 2.182 56 K HA 0.714 5.034 4.320 -0.001 0.000 0.262 56 K C -1.433 175.126 176.600 -0.068 0.000 0.957 56 K CA -0.545 55.724 56.287 -0.030 0.000 0.842 56 K CB 1.810 34.300 32.500 -0.016 0.000 1.099 56 K HN 0.369 nan 8.250 nan 0.000 0.438 57 V N 5.147 125.041 119.914 -0.034 0.000 2.409 57 V HA 0.450 4.569 4.120 -0.001 0.000 0.291 57 V C -0.358 175.723 176.094 -0.022 0.000 1.020 57 V CA -0.806 61.471 62.300 -0.040 0.000 0.848 57 V CB 1.365 33.171 31.823 -0.030 0.000 0.990 57 V HN 0.751 nan 8.190 nan 0.000 0.430 58 R N 3.209 123.691 120.500 -0.029 0.000 2.437 58 R HA 0.750 5.089 4.340 -0.001 0.000 0.310 58 R C 0.298 176.593 176.300 -0.009 0.000 0.955 58 R CA -0.057 56.037 56.100 -0.010 0.000 0.851 58 R CB 1.979 32.275 30.300 -0.007 0.000 1.161 58 R HN 1.089 nan 8.270 nan 0.000 0.446 59 G N 2.032 110.833 108.800 0.002 0.000 2.603 59 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 59 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 59 G C -1.156 173.751 174.900 0.011 0.000 1.286 59 G CA -0.931 44.172 45.100 0.005 0.000 0.871 59 G HN 0.500 nan 8.290 nan 0.000 0.568 60 K N 0.350 120.760 120.400 0.016 0.000 2.349 60 K HA 0.612 4.931 4.320 -0.001 0.000 0.289 60 K C 0.242 176.863 176.600 0.036 0.000 1.064 60 K CA 0.398 56.701 56.287 0.026 0.000 0.947 60 K CB 0.247 32.761 32.500 0.023 0.000 1.007 60 K HN 1.522 nan 8.250 nan 0.000 0.478 61 A N 4.184 127.034 122.820 0.050 0.000 2.594 61 A HA 0.307 4.627 4.320 -0.001 0.000 0.295 61 A C -2.150 175.506 177.584 0.121 0.000 1.071 61 A CA -0.750 51.328 52.037 0.070 0.000 0.685 61 A CB 0.839 19.859 19.000 0.034 0.000 1.285 61 A HN 0.717 nan 8.150 nan 0.000 0.405 62 Y N 1.711 122.012 120.300 0.002 0.000 2.328 62 Y HA 0.735 5.284 4.550 -0.000 0.000 0.337 62 Y C -0.809 175.094 175.900 0.005 0.000 1.008 62 Y CA -0.743 57.360 58.100 0.004 0.000 1.129 62 Y CB 0.822 39.285 38.460 0.005 0.000 1.185 62 Y HN 0.526 nan 8.280 nan 0.000 0.476 63 I N 6.274 126.554 120.570 -0.483 0.000 2.465 63 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 63 I C -0.960 174.850 176.117 -0.512 0.000 1.014 63 I CA -0.739 60.339 61.300 -0.371 0.000 1.093 63 I CB 1.976 39.870 38.000 -0.176 0.000 1.267 63 I HN 0.525 nan 8.210 nan 0.000 0.431 64 Q N 4.683 124.269 119.800 -0.358 0.000 2.322 64 Q HA 0.567 4.906 4.340 -0.001 0.000 0.265 64 Q C -0.436 175.450 176.000 -0.189 0.000 0.985 64 Q CA -0.685 54.964 55.803 -0.257 0.000 0.849 64 Q CB 2.546 31.186 28.738 -0.163 0.000 1.274 64 Q HN 0.774 nan 8.270 nan 0.000 0.449 65 T N -2.023 112.418 114.554 -0.187 0.000 2.864 65 T HA 0.356 4.706 4.350 -0.001 0.000 0.289 65 T C 0.695 175.236 174.700 -0.264 0.000 1.082 65 T CA -0.899 61.056 62.100 -0.241 0.000 1.009 65 T CB 1.531 70.281 68.868 -0.196 0.000 1.234 65 T HN 0.667 nan 8.240 nan 0.000 0.526 66 R N -0.531 119.739 120.500 -0.384 0.000 2.170 66 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 66 R C 1.201 177.368 176.300 -0.222 0.000 1.145 66 R CA 1.649 57.538 56.100 -0.352 0.000 0.984 66 R CB -0.371 29.661 30.300 -0.446 0.000 0.869 66 R HN 0.674 nan 8.270 nan 0.000 0.455 67 H N -1.507 117.525 119.070 -0.063 0.000 2.551 67 H HA 0.340 4.895 4.556 -0.001 0.000 0.271 67 H C 0.949 176.253 175.328 -0.040 0.000 0.984 67 H CA 0.742 56.764 56.048 -0.043 0.000 1.164 67 H CB 0.843 30.585 29.762 -0.032 0.000 1.437 67 H HN 0.465 nan 8.280 nan 0.000 0.550 68 G N 0.049 108.865 108.800 0.027 0.000 2.280 68 G HA2 0.031 3.991 3.960 -0.001 0.000 0.277 68 G HA3 0.031 3.991 3.960 -0.001 0.000 0.277 68 G C -0.991 173.881 174.900 -0.047 0.000 1.288 68 G CA -0.378 44.724 45.100 0.003 0.000 1.075 68 G HN 0.413 nan 8.290 nan 0.000 0.480 69 V N -1.570 118.318 119.914 -0.043 0.000 2.960 69 V HA 0.967 5.087 4.120 -0.001 0.000 0.315 69 V C 0.036 176.086 176.094 -0.074 0.000 1.087 69 V CA -0.745 61.483 62.300 -0.120 0.000 0.982 69 V CB 1.774 33.543 31.823 -0.090 0.000 1.039 69 V HN 1.737 nan 8.190 nan 0.000 0.437 70 I N 0.539 121.030 120.570 -0.131 0.000 2.882 70 I HA 0.523 4.693 4.170 -0.001 0.000 0.298 70 I C -1.263 174.831 176.117 -0.038 0.000 1.462 70 I CA -0.342 60.931 61.300 -0.045 0.000 1.000 70 I CB 2.582 40.562 38.000 -0.033 0.000 1.340 70 I HN 0.910 nan 8.210 nan 0.000 0.462 71 E N 3.280 123.502 120.200 0.035 0.000 2.187 71 E HA 0.406 4.756 4.350 -0.001 0.000 0.268 71 E C -0.859 175.763 176.600 0.036 0.000 0.896 71 E CA -0.642 55.797 56.400 0.064 0.000 0.766 71 E CB 1.981 31.749 29.700 0.113 0.000 1.142 71 E HN 0.572 nan 8.360 nan 0.000 0.408 72 S N 2.619 118.336 115.700 0.028 0.000 2.601 72 S HA 0.350 4.820 4.470 -0.001 0.000 0.271 72 S C -0.056 174.561 174.600 0.028 0.000 1.305 72 S CA -0.716 57.497 58.200 0.022 0.000 1.022 72 S CB 1.330 64.537 63.200 0.012 0.000 0.940 72 S HN 0.447 nan 8.310 nan 0.000 0.525 73 E N -0.171 120.042 120.200 0.023 0.000 2.288 73 E HA 0.679 5.029 4.350 -0.001 0.000 0.268 73 E C -0.119 176.492 176.600 0.018 0.000 0.885 73 E CA -1.063 55.350 56.400 0.022 0.000 0.767 73 E CB 2.238 31.951 29.700 0.022 0.000 1.220 73 E HN 0.839 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.810 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925