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 1gtf_1_R 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 0.000 174.726 174.700 0.043 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.879 68.868 0.018 0.000 0.000 6 N N 1.191 119.922 118.700 0.051 0.000 2.376 6 N HA 0.283 5.023 4.740 -0.001 0.000 0.249 6 N C -0.249 175.318 175.510 0.095 0.000 1.140 6 N CA -0.254 52.836 53.050 0.067 0.000 0.870 6 N CB 0.358 38.878 38.487 0.055 0.000 1.124 6 N HN 0.295 nan 8.380 nan 0.000 0.505 7 S N -0.026 115.741 115.700 0.113 0.000 2.614 7 S HA 0.047 4.517 4.470 -0.001 0.000 0.265 7 S C 0.008 174.726 174.600 0.197 0.000 1.303 7 S CA -0.442 57.845 58.200 0.145 0.000 1.000 7 S CB 1.093 64.395 63.200 0.170 0.000 0.935 7 S HN 0.250 nan 8.310 nan 0.000 0.551 8 D N 0.531 121.050 120.400 0.198 0.000 2.378 8 D HA 0.298 4.938 4.640 -0.001 0.000 0.238 8 D C -0.439 175.981 176.300 0.200 0.000 1.180 8 D CA 0.456 54.546 54.000 0.151 0.000 0.895 8 D CB 0.369 41.237 40.800 0.113 0.000 1.192 8 D HN 0.371 nan 8.370 nan 0.000 0.438 9 F N -0.787 119.161 119.950 -0.003 0.000 2.629 9 F HA 0.590 5.117 4.527 -0.000 0.000 0.316 9 F C -0.878 174.849 175.800 -0.121 0.000 1.081 9 F CA -1.197 56.740 58.000 -0.106 0.000 0.954 9 F CB 0.832 39.783 39.000 -0.082 0.000 1.337 9 F HN 0.082 nan 8.300 nan 0.000 0.474 10 V N -0.085 119.810 119.914 -0.032 0.000 2.769 10 V HA 0.882 5.002 4.120 -0.001 0.000 0.312 10 V C -1.274 174.873 176.094 0.089 0.000 1.061 10 V CA -1.040 61.215 62.300 -0.075 0.000 0.931 10 V CB 1.358 33.095 31.823 -0.143 0.000 1.010 10 V HN 0.866 nan 8.190 nan 0.000 0.433 11 V N 4.974 124.911 119.914 0.038 0.000 2.417 11 V HA 0.582 4.702 4.120 -0.001 0.000 0.291 11 V C -0.233 175.852 176.094 -0.016 0.000 1.024 11 V CA -0.277 62.060 62.300 0.062 0.000 0.861 11 V CB 1.287 33.167 31.823 0.096 0.000 0.985 11 V HN 0.817 nan 8.190 nan 0.000 0.436 12 I N 4.657 125.229 120.570 0.003 0.000 2.447 12 I HA 0.477 4.647 4.170 -0.001 0.000 0.287 12 I C -0.256 175.885 176.117 0.040 0.000 1.023 12 I CA -0.466 60.832 61.300 -0.003 0.000 1.083 12 I CB 1.814 39.802 38.000 -0.020 0.000 1.245 12 I HN 0.512 nan 8.210 nan 0.000 0.434 13 K N 5.766 126.219 120.400 0.088 0.000 2.339 13 K HA 0.733 5.053 4.320 -0.001 0.000 0.264 13 K C -0.445 176.205 176.600 0.084 0.000 0.986 13 K CA -0.513 55.837 56.287 0.106 0.000 0.866 13 K CB 1.488 34.092 32.500 0.173 0.000 1.103 13 K HN 0.724 nan 8.250 nan 0.000 0.441 14 A N 5.023 127.871 122.820 0.046 0.000 2.450 14 A HA 0.210 4.529 4.320 -0.001 0.000 0.255 14 A C 0.555 178.159 177.584 0.033 0.000 1.096 14 A CA -0.242 51.814 52.037 0.033 0.000 0.778 14 A CB 0.020 19.029 19.000 0.015 0.000 1.031 14 A HN 0.932 nan 8.150 nan 0.000 0.494 15 L N 1.335 122.577 121.223 0.033 0.000 2.640 15 L HA 0.235 4.575 4.340 -0.001 0.000 0.230 15 L C 0.717 177.594 176.870 0.012 0.000 1.123 15 L CA 0.255 55.108 54.840 0.022 0.000 0.900 15 L CB -0.470 41.607 42.059 0.030 0.000 1.146 15 L HN 0.968 nan 8.230 nan 0.000 0.484 16 E N -2.230 117.976 120.200 0.010 0.000 2.437 16 E HA 0.277 4.627 4.350 -0.001 0.000 0.280 16 E C -1.552 175.049 176.600 0.002 0.000 1.044 16 E CA -0.976 55.426 56.400 0.005 0.000 0.826 16 E CB 1.020 30.723 29.700 0.005 0.000 1.358 16 E HN -0.235 nan 8.360 nan 0.000 0.459 17 D N -0.247 120.152 120.400 -0.000 0.000 2.362 17 D HA 0.353 4.993 4.640 -0.001 0.000 0.242 17 D C 0.964 177.261 176.300 -0.005 0.000 1.132 17 D CA 1.599 55.597 54.000 -0.003 0.000 0.907 17 D CB 1.088 41.886 40.800 -0.003 0.000 1.195 17 D HN 0.858 nan 8.370 nan 0.000 0.429 18 G N 0.183 108.978 108.800 -0.009 0.000 2.143 18 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 18 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 18 G C 0.341 175.230 174.900 -0.019 0.000 0.991 18 G CA 0.141 45.232 45.100 -0.014 0.000 0.689 18 G HN 0.472 nan 8.290 nan 0.000 0.522 19 V N 1.054 120.957 119.914 -0.018 0.000 2.673 19 V HA 0.153 4.272 4.120 -0.001 0.000 0.303 19 V C 0.761 176.829 176.094 -0.044 0.000 1.046 19 V CA 0.195 62.480 62.300 -0.024 0.000 1.126 19 V CB 1.037 32.852 31.823 -0.014 0.000 0.934 19 V HN 0.438 nan 8.190 nan 0.000 0.487 20 N N 3.325 121.989 118.700 -0.061 0.000 2.446 20 N HA 0.397 5.136 4.740 -0.001 0.000 0.265 20 N C -1.130 174.310 175.510 -0.118 0.000 0.975 20 N CA -0.435 52.555 53.050 -0.100 0.000 0.928 20 N CB 2.178 40.595 38.487 -0.116 0.000 1.160 20 N HN 0.383 nan 8.380 nan 0.000 0.495 21 V N 4.854 124.693 119.914 -0.125 0.000 2.333 21 V HA 0.427 4.546 4.120 -0.001 0.000 0.274 21 V C 0.198 176.174 176.094 -0.196 0.000 1.028 21 V CA -0.426 61.796 62.300 -0.129 0.000 0.851 21 V CB 0.724 32.500 31.823 -0.079 0.000 1.000 21 V HN 0.506 nan 8.190 nan 0.000 0.456 22 I N 4.077 124.487 120.570 -0.267 0.000 2.378 22 I HA 0.541 4.710 4.170 -0.001 0.000 0.291 22 I C 0.852 176.768 176.117 -0.334 0.000 0.992 22 I CA -0.408 60.633 61.300 -0.431 0.000 1.154 22 I CB 1.843 39.378 38.000 -0.774 0.000 1.315 22 I HN 0.657 nan 8.210 nan 0.000 0.448 23 G N 6.877 115.468 108.800 -0.349 0.000 2.327 23 G HA2 0.549 4.509 3.960 -0.001 0.000 0.302 23 G HA3 0.549 4.509 3.960 -0.001 0.000 0.302 23 G C -0.685 174.093 174.900 -0.203 0.000 1.113 23 G CA -0.347 44.597 45.100 -0.261 0.000 0.921 23 G HN 0.273 nan 8.290 nan 0.000 0.425 24 L N 2.169 123.449 121.223 0.095 0.000 2.334 24 L HA 0.365 4.705 4.340 -0.001 0.000 0.277 24 L C 1.331 178.422 176.870 0.367 0.000 1.075 24 L CA -0.428 54.569 54.840 0.263 0.000 0.804 24 L CB 1.437 43.644 42.059 0.247 0.000 1.174 24 L HN 0.635 nan 8.230 nan 0.000 0.438 25 T N 0.444 115.224 114.554 0.377 0.000 2.888 25 T HA 0.229 4.579 4.350 -0.001 0.000 0.301 25 T C 0.386 175.195 174.700 0.182 0.000 1.001 25 T CA -0.688 61.597 62.100 0.307 0.000 1.147 25 T CB 0.348 69.353 68.868 0.227 0.000 0.931 25 T HN 0.557 nan 8.240 nan 0.000 0.541 26 R N 1.743 122.321 120.500 0.129 0.000 2.643 26 R HA 0.477 4.816 4.340 -0.001 0.000 0.270 26 R C 0.943 177.265 176.300 0.037 0.000 1.061 26 R CA 1.202 57.340 56.100 0.063 0.000 1.107 26 R CB -0.434 29.875 30.300 0.015 0.000 0.999 26 R HN 1.208 nan 8.270 nan 0.000 0.460 27 G N 1.251 110.066 108.800 0.024 0.000 2.384 27 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.204 27 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.204 27 G C 0.232 175.143 174.900 0.019 0.000 1.237 27 G CA -0.066 45.042 45.100 0.012 0.000 1.060 27 G HN 0.744 nan 8.290 nan 0.000 0.514 28 A N -0.648 122.181 122.820 0.015 0.000 1.972 28 A HA 0.300 4.619 4.320 -0.001 0.000 0.219 28 A C 1.098 178.694 177.584 0.021 0.000 1.169 28 A CA 2.600 54.645 52.037 0.014 0.000 0.635 28 A CB -0.392 18.614 19.000 0.009 0.000 0.810 28 A HN 0.876 nan 8.150 nan 0.000 0.446 29 D N -1.027 119.391 120.400 0.029 0.000 2.175 29 D HA 0.494 5.134 4.640 -0.001 0.000 0.248 29 D C -0.918 175.416 176.300 0.056 0.000 1.047 29 D CA 0.208 54.229 54.000 0.036 0.000 0.883 29 D CB 1.123 41.946 40.800 0.038 0.000 1.180 29 D HN -0.040 nan 8.370 nan 0.000 0.438 30 T N 3.878 118.463 114.554 0.052 0.000 3.060 30 T HA 0.402 4.752 4.350 -0.001 0.000 0.367 30 T C -0.131 174.608 174.700 0.066 0.000 1.229 30 T CA -0.782 61.366 62.100 0.080 0.000 1.104 30 T CB 0.258 69.168 68.868 0.072 0.000 1.083 30 T HN 0.397 nan 8.240 nan 0.000 0.524 31 R N 0.758 121.325 120.500 0.111 0.000 2.922 31 R HA 0.748 5.088 4.340 -0.001 0.000 0.256 31 R C -1.329 175.143 176.300 0.287 0.000 1.138 31 R CA -0.961 55.174 56.100 0.058 0.000 0.995 31 R CB 0.906 31.225 30.300 0.033 0.000 1.226 31 R HN 0.078 nan 8.270 nan 0.000 0.481 32 F N 1.740 121.718 119.950 0.046 0.000 2.410 32 F HA 0.250 4.776 4.527 -0.001 0.000 0.348 32 F C 1.187 177.018 175.800 0.052 0.000 1.106 32 F CA -0.995 57.007 58.000 0.003 0.000 1.163 32 F CB 1.039 40.019 39.000 -0.034 0.000 1.129 32 F HN 0.818 nan 8.300 nan 0.000 0.516 33 H N -0.679 118.539 119.070 0.248 0.000 2.729 33 H HA 0.251 4.806 4.556 -0.001 0.000 0.263 33 H C -0.358 175.086 175.328 0.193 0.000 0.961 33 H CA 0.253 56.411 56.048 0.182 0.000 1.217 33 H CB 0.297 30.152 29.762 0.154 0.000 1.447 33 H HN 0.552 nan 8.280 nan 0.000 0.496 34 H N -0.270 118.557 119.070 -0.405 0.000 3.038 34 H HA 0.508 5.064 4.556 -0.000 0.000 0.362 34 H C -1.630 173.543 175.328 -0.259 0.000 1.167 34 H CA -0.747 55.176 56.048 -0.209 0.000 1.197 34 H CB 2.149 31.836 29.762 -0.126 0.000 1.840 34 H HN 0.171 nan 8.280 nan 0.000 0.540 35 S N 3.247 118.474 115.700 -0.788 0.000 2.596 35 S HA 0.330 4.799 4.470 -0.001 0.000 0.318 35 S C -0.993 173.189 174.600 -0.696 0.000 1.097 35 S CA -0.697 57.141 58.200 -0.603 0.000 1.080 35 S CB 0.796 63.773 63.200 -0.371 0.000 0.991 35 S HN 0.638 nan 8.310 nan 0.000 0.471 36 E N 3.354 123.344 120.200 -0.351 0.000 2.174 36 E HA 0.432 4.781 4.350 -0.001 0.000 0.282 36 E C -1.135 175.406 176.600 -0.098 0.000 0.992 36 E CA -0.423 55.906 56.400 -0.118 0.000 0.803 36 E CB 0.654 30.400 29.700 0.077 0.000 1.090 36 E HN 0.370 nan 8.360 nan 0.000 0.396 37 K N 3.519 123.876 120.400 -0.071 0.000 2.211 37 K HA 0.448 4.768 4.320 -0.001 0.000 0.275 37 K C -0.800 175.785 176.600 -0.025 0.000 1.024 37 K CA -0.184 56.071 56.287 -0.053 0.000 0.887 37 K CB 0.889 33.360 32.500 -0.047 0.000 1.084 37 K HN 0.474 nan 8.250 nan 0.000 0.463 38 L N 2.685 123.895 121.223 -0.023 0.000 2.346 38 L HA 0.422 4.761 4.340 -0.001 0.000 0.276 38 L C -0.274 176.592 176.870 -0.008 0.000 1.006 38 L CA -1.067 53.767 54.840 -0.010 0.000 0.817 38 L CB 1.714 43.768 42.059 -0.008 0.000 1.272 38 L HN 0.539 nan 8.230 nan 0.000 0.421 39 D N 1.688 122.086 120.400 -0.003 0.000 2.348 39 D HA 0.108 4.747 4.640 -0.001 0.000 0.249 39 D C -0.028 176.273 176.300 0.001 0.000 1.110 39 D CA -0.460 53.539 54.000 -0.002 0.000 0.967 39 D CB 1.143 41.941 40.800 -0.002 0.000 1.139 39 D HN 0.292 nan 8.370 nan 0.000 0.466 40 K N 0.042 120.443 120.400 0.001 0.000 2.491 40 K HA 0.115 4.435 4.320 -0.001 0.000 0.279 40 K C 0.949 177.552 176.600 0.004 0.000 1.026 40 K CA 0.924 57.213 56.287 0.003 0.000 1.070 40 K CB -0.141 32.359 32.500 0.001 0.000 0.887 40 K HN 0.611 nan 8.250 nan 0.000 0.481 41 G N 2.848 111.653 108.800 0.008 0.000 2.225 41 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.254 41 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.254 41 G C -0.214 174.693 174.900 0.012 0.000 0.988 41 G CA 0.270 45.375 45.100 0.008 0.000 0.625 41 G HN 0.696 nan 8.290 nan 0.000 0.527 42 E N -0.025 120.182 120.200 0.011 0.000 2.383 42 E HA 0.466 4.816 4.350 -0.001 0.000 0.264 42 E C -0.155 176.456 176.600 0.018 0.000 1.050 42 E CA -0.140 56.266 56.400 0.011 0.000 0.896 42 E CB 1.836 31.540 29.700 0.006 0.000 0.982 42 E HN 0.140 nan 8.360 nan 0.000 0.424 43 V N 3.496 123.421 119.914 0.017 0.000 2.555 43 V HA 0.295 4.414 4.120 -0.001 0.000 0.302 43 V C -0.761 175.339 176.094 0.010 0.000 1.038 43 V CA -0.825 61.489 62.300 0.024 0.000 0.887 43 V CB 1.628 33.471 31.823 0.033 0.000 0.991 43 V HN 0.413 nan 8.190 nan 0.000 0.434 44 L N 6.306 127.534 121.223 0.009 0.000 2.333 44 L HA 0.690 5.030 4.340 -0.001 0.000 0.280 44 L C -0.760 176.110 176.870 0.000 0.000 1.004 44 L CA 0.053 54.892 54.840 -0.003 0.000 0.820 44 L CB 1.464 43.520 42.059 -0.006 0.000 1.247 44 L HN 0.560 nan 8.230 nan 0.000 0.416 45 I N 5.298 125.858 120.570 -0.016 0.000 2.355 45 I HA 0.718 4.887 4.170 -0.001 0.000 0.288 45 I C -0.267 175.831 176.117 -0.031 0.000 0.999 45 I CA -0.341 60.955 61.300 -0.006 0.000 1.163 45 I CB 1.618 39.563 38.000 -0.092 0.000 1.316 45 I HN 0.747 nan 8.210 nan 0.000 0.454 46 A N 6.145 128.969 122.820 0.005 0.000 2.374 46 A HA 0.656 4.976 4.320 -0.001 0.000 0.305 46 A C -0.720 176.829 177.584 -0.058 0.000 1.053 46 A CA -0.615 51.394 52.037 -0.046 0.000 0.726 46 A CB 1.246 20.198 19.000 -0.079 0.000 1.229 46 A HN 0.679 nan 8.150 nan 0.000 0.431 47 Q N 0.636 120.409 119.800 -0.045 0.000 2.260 47 Q HA 0.475 4.814 4.340 -0.001 0.000 0.238 47 Q C -1.098 174.806 176.000 -0.160 0.000 0.948 47 Q CA -0.344 55.442 55.803 -0.028 0.000 0.895 47 Q CB 1.034 29.806 28.738 0.056 0.000 1.218 47 Q HN 0.651 nan 8.270 nan 0.000 0.470 48 F N 0.929 120.931 119.950 0.087 0.000 2.459 48 F HA 0.185 4.712 4.527 -0.001 0.000 0.346 48 F C 1.052 176.890 175.800 0.064 0.000 1.128 48 F CA 0.196 58.238 58.000 0.070 0.000 1.268 48 F CB 0.806 39.834 39.000 0.047 0.000 1.161 48 F HN 0.502 nan 8.300 nan 0.000 0.583 49 T N -2.059 112.649 114.554 0.256 0.000 2.754 49 T HA 0.249 4.599 4.350 -0.001 0.000 0.296 49 T C 0.719 175.472 174.700 0.088 0.000 1.205 49 T CA -0.741 61.448 62.100 0.149 0.000 1.009 49 T CB 1.330 70.278 68.868 0.134 0.000 1.368 49 T HN 0.636 nan 8.240 nan 0.000 0.509 50 E N -0.213 119.999 120.200 0.019 0.000 2.130 50 E HA -0.278 4.072 4.350 -0.001 0.000 0.196 50 E C 1.321 177.753 176.600 -0.279 0.000 0.998 50 E CA 1.874 58.192 56.400 -0.137 0.000 0.806 50 E CB -0.215 29.358 29.700 -0.213 0.000 0.738 50 E HN 0.756 nan 8.360 nan 0.000 0.459 51 H N -1.577 117.465 119.070 -0.047 0.000 2.562 51 H HA 0.184 4.740 4.556 -0.001 0.000 0.267 51 H C -0.216 175.048 175.328 -0.107 0.000 0.959 51 H CA 0.912 56.867 56.048 -0.155 0.000 1.204 51 H CB 0.899 30.456 29.762 -0.340 0.000 1.430 51 H HN -0.109 nan 8.280 nan 0.000 0.545 52 T N -0.144 114.512 114.554 0.171 0.000 2.864 52 T HA 0.202 4.552 4.350 -0.001 0.000 0.299 52 T C 0.370 175.281 174.700 0.353 0.000 1.011 52 T CA -0.480 61.823 62.100 0.338 0.000 0.975 52 T CB 1.283 70.387 68.868 0.393 0.000 0.962 52 T HN 0.274 nan 8.240 nan 0.000 0.448 53 S N 0.973 116.851 115.700 0.298 0.000 2.603 53 S HA 0.668 5.138 4.470 -0.001 0.000 0.232 53 S C 0.447 175.171 174.600 0.208 0.000 1.016 53 S CA -0.357 57.972 58.200 0.214 0.000 0.976 53 S CB 0.516 63.754 63.200 0.063 0.000 0.921 53 S HN 0.859 nan 8.310 nan 0.000 0.516 54 A N 0.896 123.926 122.820 0.350 0.000 2.574 54 A HA 0.777 5.096 4.320 -0.001 0.000 0.297 54 A C -1.416 176.341 177.584 0.287 0.000 1.062 54 A CA -0.720 51.520 52.037 0.338 0.000 0.686 54 A CB 1.040 20.146 19.000 0.177 0.000 1.285 54 A HN 0.378 nan 8.150 nan 0.000 0.403 55 I N 1.425 122.136 120.570 0.235 0.000 2.466 55 I HA 0.437 4.606 4.170 -0.001 0.000 0.289 55 I C -0.193 175.938 176.117 0.022 0.000 1.026 55 I CA -0.494 60.842 61.300 0.060 0.000 1.078 55 I CB 2.206 40.186 38.000 -0.034 0.000 1.249 55 I HN 0.700 nan 8.210 nan 0.000 0.429 56 K N 5.945 126.311 120.400 -0.057 0.000 2.244 56 K HA 0.691 5.011 4.320 -0.001 0.000 0.260 56 K C -1.610 174.932 176.600 -0.096 0.000 0.951 56 K CA -0.518 55.733 56.287 -0.059 0.000 0.826 56 K CB 1.974 34.434 32.500 -0.067 0.000 1.108 56 K HN 0.397 nan 8.250 nan 0.000 0.433 57 V N 5.219 125.099 119.914 -0.056 0.000 2.384 57 V HA 0.439 4.558 4.120 -0.001 0.000 0.287 57 V C -0.289 175.780 176.094 -0.041 0.000 1.020 57 V CA -0.799 61.467 62.300 -0.057 0.000 0.850 57 V CB 1.326 33.125 31.823 -0.040 0.000 0.987 57 V HN 0.758 nan 8.190 nan 0.000 0.436 58 R N 3.169 123.639 120.500 -0.050 0.000 2.445 58 R HA 0.747 5.086 4.340 -0.001 0.000 0.308 58 R C 0.326 176.613 176.300 -0.022 0.000 0.961 58 R CA 0.012 56.094 56.100 -0.029 0.000 0.862 58 R CB 1.942 32.222 30.300 -0.033 0.000 1.144 58 R HN 1.079 nan 8.270 nan 0.000 0.447 59 G N 2.012 110.807 108.800 -0.008 0.000 2.612 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 -1.147 173.756 174.900 0.005 0.000 1.274 59 G CA -0.922 44.176 45.100 -0.003 0.000 0.849 59 G HN 0.504 nan 8.290 nan 0.000 0.595 60 K N 0.361 120.767 120.400 0.010 0.000 2.349 60 K HA 0.613 4.933 4.320 -0.001 0.000 0.289 60 K C 0.295 176.913 176.600 0.031 0.000 1.064 60 K CA 0.423 56.722 56.287 0.021 0.000 0.947 60 K CB 0.240 32.752 32.500 0.019 0.000 1.007 60 K HN 1.539 nan 8.250 nan 0.000 0.478 61 A N 4.055 126.902 122.820 0.046 0.000 2.606 61 A HA 0.339 4.659 4.320 -0.001 0.000 0.293 61 A C -2.201 175.456 177.584 0.121 0.000 1.082 61 A CA -0.756 51.322 52.037 0.069 0.000 0.685 61 A CB 0.852 19.872 19.000 0.033 0.000 1.284 61 A HN 0.698 nan 8.150 nan 0.000 0.408 62 Y N 1.133 121.432 120.300 -0.001 0.000 2.341 62 Y HA 0.751 5.301 4.550 -0.001 0.000 0.337 62 Y C -0.862 175.040 175.900 0.002 0.000 1.014 62 Y CA -0.936 57.165 58.100 0.002 0.000 1.111 62 Y CB 0.952 39.414 38.460 0.003 0.000 1.194 62 Y HN 0.532 nan 8.280 nan 0.000 0.462 63 I N 6.456 126.740 120.570 -0.477 0.000 2.436 63 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 63 I C -1.033 174.775 176.117 -0.515 0.000 1.010 63 I CA -0.735 60.346 61.300 -0.364 0.000 1.098 63 I CB 1.930 39.827 38.000 -0.172 0.000 1.266 63 I HN 0.549 nan 8.210 nan 0.000 0.434 64 Q N 4.718 124.294 119.800 -0.374 0.000 2.316 64 Q HA 0.604 4.944 4.340 -0.001 0.000 0.264 64 Q C -0.365 175.517 176.000 -0.195 0.000 0.987 64 Q CA -0.760 54.880 55.803 -0.270 0.000 0.852 64 Q CB 2.657 31.287 28.738 -0.179 0.000 1.287 64 Q HN 0.760 nan 8.270 nan 0.000 0.448 65 T N -2.474 111.966 114.554 -0.189 0.000 2.742 65 T HA 0.349 4.699 4.350 -0.001 0.000 0.282 65 T C 0.698 175.242 174.700 -0.260 0.000 1.025 65 T CA -0.903 61.053 62.100 -0.241 0.000 1.020 65 T CB 1.464 70.216 68.868 -0.193 0.000 1.317 65 T HN 0.667 nan 8.240 nan 0.000 0.538 66 R N -0.469 119.803 120.500 -0.380 0.000 2.159 66 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 66 R C 1.252 177.430 176.300 -0.204 0.000 1.131 66 R CA 1.486 57.377 56.100 -0.348 0.000 0.982 66 R CB -0.420 29.606 30.300 -0.457 0.000 0.868 66 R HN 0.685 nan 8.270 nan 0.000 0.453 67 H N -1.276 117.756 119.070 -0.063 0.000 2.539 67 H HA 0.324 4.880 4.556 -0.000 0.000 0.269 67 H C 0.931 176.235 175.328 -0.040 0.000 0.980 67 H CA 0.833 56.855 56.048 -0.043 0.000 1.152 67 H CB 0.840 30.583 29.762 -0.033 0.000 1.407 67 H HN 0.477 nan 8.280 nan 0.000 0.564 68 G N -0.130 108.687 108.800 0.029 0.000 2.302 68 G HA2 0.100 4.060 3.960 -0.001 0.000 0.276 68 G HA3 0.100 4.060 3.960 -0.001 0.000 0.276 68 G C -1.084 173.788 174.900 -0.046 0.000 1.316 68 G CA -0.397 44.706 45.100 0.005 0.000 0.988 68 G HN 0.346 nan 8.290 nan 0.000 0.479 69 V N -1.626 118.263 119.914 -0.042 0.000 2.919 69 V HA 0.963 5.083 4.120 -0.001 0.000 0.316 69 V C 0.051 176.102 176.094 -0.072 0.000 1.077 69 V CA -0.809 61.419 62.300 -0.120 0.000 0.977 69 V CB 1.679 33.466 31.823 -0.060 0.000 1.039 69 V HN 1.698 nan 8.190 nan 0.000 0.441 70 I N 0.498 120.991 120.570 -0.128 0.000 2.908 70 I HA 0.540 4.710 4.170 -0.001 0.000 0.300 70 I C -1.128 174.969 176.117 -0.033 0.000 1.385 70 I CA -0.314 60.961 61.300 -0.041 0.000 1.004 70 I CB 2.534 40.516 38.000 -0.031 0.000 1.309 70 I HN 0.897 nan 8.210 nan 0.000 0.449 71 E N 3.528 123.750 120.200 0.038 0.000 2.171 71 E HA 0.426 4.776 4.350 -0.001 0.000 0.271 71 E C -0.917 175.705 176.600 0.036 0.000 0.916 71 E CA -0.668 55.772 56.400 0.067 0.000 0.774 71 E CB 1.878 31.646 29.700 0.113 0.000 1.128 71 E HN 0.588 nan 8.360 nan 0.000 0.403 72 S N 2.677 118.394 115.700 0.028 0.000 2.632 72 S HA 0.382 4.851 4.470 -0.001 0.000 0.271 72 S C -0.082 174.533 174.600 0.025 0.000 1.260 72 S CA -0.782 57.430 58.200 0.019 0.000 1.010 72 S CB 1.426 64.630 63.200 0.008 0.000 0.965 72 S HN 0.443 nan 8.310 nan 0.000 0.534 73 E N -0.124 120.088 120.200 0.019 0.000 2.293 73 E HA 0.566 4.916 4.350 -0.001 0.000 0.270 73 E C -0.033 176.575 176.600 0.013 0.000 0.879 73 E CA -1.018 55.393 56.400 0.018 0.000 0.756 73 E CB 2.125 31.836 29.700 0.019 0.000 1.208 73 E HN 0.795 nan 8.360 nan 0.000 0.428 74 G N 0.000 108.807 108.800 0.012 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 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925