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 1dt4_1_A DATA FIRST_RESID 4 DATA SEQUENCE MKDVVEIAVP ENLVGAILGK GGKTLVEYQE LTGCRIQISK KGEFLPGTRN DATA SEQUENCE RKVTITGTPA ATQAAQYLIT QRI 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 4 M HA 0.000 nan 4.480 nan 0.000 0.000 4 M C 0.000 176.302 176.300 0.004 0.000 0.000 4 M CA 0.000 55.302 55.300 0.003 0.000 0.000 4 M CB 0.000 32.602 32.600 0.003 0.000 0.000 5 K N 0.935 121.338 120.400 0.005 0.000 2.562 5 K HA 0.752 5.072 4.320 -0.000 0.000 0.267 5 K C -2.103 174.501 176.600 0.007 0.000 0.938 5 K CA -0.048 56.242 56.287 0.006 0.000 0.840 5 K CB 1.666 34.170 32.500 0.007 0.000 1.390 5 K HN 0.969 nan 8.250 nan 0.000 0.428 6 D N -1.248 119.157 120.400 0.008 0.000 2.732 6 D HA 0.730 5.370 4.640 -0.000 0.000 0.292 6 D C -1.030 175.277 176.300 0.012 0.000 1.135 6 D CA -0.745 53.261 54.000 0.009 0.000 1.071 6 D CB 1.509 42.314 40.800 0.009 0.000 1.457 6 D HN 0.489 nan 8.370 nan 0.000 0.547 7 V N -0.326 119.596 119.914 0.012 0.000 2.686 7 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 7 V C -0.742 175.362 176.094 0.016 0.000 1.065 7 V CA -0.794 61.515 62.300 0.015 0.000 0.894 7 V CB 1.945 33.775 31.823 0.013 0.000 1.004 7 V HN 0.591 nan 8.190 nan 0.000 0.424 8 V N 3.655 123.581 119.914 0.020 0.000 2.495 8 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 8 V C -0.374 175.734 176.094 0.024 0.000 1.031 8 V CA -0.691 61.623 62.300 0.022 0.000 0.871 8 V CB 1.868 33.707 31.823 0.025 0.000 0.988 8 V HN 0.930 nan 8.190 nan 0.000 0.432 9 E N 4.805 125.019 120.200 0.023 0.000 2.187 9 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 9 E C -1.360 175.256 176.600 0.026 0.000 0.896 9 E CA -0.737 55.678 56.400 0.024 0.000 0.766 9 E CB 2.501 32.214 29.700 0.022 0.000 1.142 9 E HN 0.380 nan 8.360 nan 0.000 0.408 10 I N 1.785 122.373 120.570 0.029 0.000 2.545 10 I HA 0.387 4.556 4.170 -0.000 0.000 0.292 10 I C -0.211 175.926 176.117 0.033 0.000 1.040 10 I CA -0.856 60.462 61.300 0.030 0.000 1.068 10 I CB 1.595 39.613 38.000 0.030 0.000 1.251 10 I HN 0.523 nan 8.210 nan 0.000 0.424 11 A N 6.514 129.353 122.820 0.031 0.000 2.276 11 A HA 0.677 4.997 4.320 -0.000 0.000 0.300 11 A C -0.324 177.279 177.584 0.031 0.000 1.235 11 A CA -0.445 51.615 52.037 0.038 0.000 0.867 11 A CB 0.680 19.700 19.000 0.033 0.000 1.137 11 A HN 0.672 nan 8.150 nan 0.000 0.527 12 V N 1.113 121.051 119.914 0.041 0.000 2.525 12 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 12 V C -2.889 173.222 176.094 0.028 0.000 1.034 12 V CA -2.460 59.857 62.300 0.028 0.000 0.863 12 V CB 1.698 33.539 31.823 0.029 0.000 0.999 12 V HN 0.719 nan 8.190 nan 0.000 0.423 13 P HA 0.024 nan 4.420 nan 0.000 0.264 13 P C 0.635 177.922 177.300 -0.022 0.000 1.183 13 P CA 0.471 63.541 63.100 -0.050 0.000 0.763 13 P CB 1.254 32.913 31.700 -0.067 0.000 0.807 14 E N 4.869 125.045 120.200 -0.040 0.000 2.114 14 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 14 E C 1.286 177.898 176.600 0.020 0.000 1.008 14 E CA 2.529 58.959 56.400 0.049 0.000 0.810 14 E CB -0.940 28.796 29.700 0.060 0.000 0.739 14 E HN 0.573 nan 8.360 nan 0.000 0.456 15 N N -0.595 118.092 118.700 -0.023 0.000 2.550 15 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 15 N C 1.147 176.652 175.510 -0.010 0.000 1.110 15 N CA 0.699 53.739 53.050 -0.016 0.000 0.912 15 N CB 0.080 38.548 38.487 -0.031 0.000 0.968 15 N HN 0.187 nan 8.380 nan 0.000 0.448 16 L N -0.366 120.853 121.223 -0.007 0.000 2.609 16 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 16 L C 1.905 178.776 176.870 0.002 0.000 1.064 16 L CA 0.267 55.103 54.840 -0.005 0.000 0.873 16 L CB -0.701 41.354 42.059 -0.008 0.000 1.139 16 L HN 0.003 nan 8.230 nan 0.000 0.490 17 V N 1.019 120.942 119.914 0.014 0.000 2.357 17 V HA -0.324 3.796 4.120 -0.000 0.000 0.257 17 V C 2.558 178.654 176.094 0.003 0.000 1.082 17 V CA 2.128 64.439 62.300 0.018 0.000 1.078 17 V CB -1.260 30.587 31.823 0.040 0.000 0.663 17 V HN 0.577 nan 8.190 nan 0.000 0.455 18 G N -0.861 107.940 108.800 0.000 0.000 2.479 18 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 18 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 18 G C 1.608 176.495 174.900 -0.023 0.000 1.115 18 G CA 0.874 45.968 45.100 -0.010 0.000 0.757 18 G HN 0.685 nan 8.290 nan 0.000 0.560 19 A N 0.030 122.839 122.820 -0.019 0.000 2.119 19 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 19 A C 2.238 179.799 177.584 -0.039 0.000 1.153 19 A CA 0.749 52.771 52.037 -0.024 0.000 0.692 19 A CB -0.146 18.845 19.000 -0.014 0.000 0.799 19 A HN 0.420 nan 8.150 nan 0.000 0.458 20 I N -1.302 119.244 120.570 -0.040 0.000 2.556 20 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 20 I C 1.942 177.990 176.117 -0.115 0.000 1.105 20 I CA 0.226 61.490 61.300 -0.060 0.000 1.436 20 I CB -0.244 37.745 38.000 -0.018 0.000 1.139 20 I HN 0.168 nan 8.210 nan 0.000 0.438 21 L N 0.830 122.006 121.223 -0.078 0.000 1.955 21 L HA 0.002 4.342 4.340 -0.000 0.000 0.213 21 L C 1.462 178.264 176.870 -0.114 0.000 1.072 21 L CA 2.031 56.821 54.840 -0.084 0.000 0.755 21 L CB -1.699 40.331 42.059 -0.049 0.000 0.888 21 L HN 0.486 nan 8.230 nan 0.000 0.432 22 G N -2.473 106.273 108.800 -0.091 0.000 2.512 22 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.210 22 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.210 22 G C 0.063 174.926 174.900 -0.061 0.000 1.295 22 G CA -0.074 44.973 45.100 -0.090 0.000 0.934 22 G HN 0.430 nan 8.290 nan 0.000 0.554 23 K N 0.159 120.526 120.400 -0.055 0.000 1.916 23 K HA 0.584 4.904 4.320 -0.000 0.000 0.229 23 K C 2.054 178.633 176.600 -0.035 0.000 1.141 23 K CA 1.415 57.679 56.287 -0.038 0.000 1.235 23 K CB -1.011 31.470 32.500 -0.032 0.000 1.022 23 K HN 2.716 nan 8.250 nan 0.000 0.309 24 G N 0.440 109.221 108.800 -0.032 0.000 2.356 24 G HA2 0.111 4.071 3.960 -0.000 0.000 0.296 24 G HA3 0.111 4.071 3.960 -0.000 0.000 0.296 24 G C 1.382 176.262 174.900 -0.032 0.000 1.022 24 G CA 1.137 46.221 45.100 -0.027 0.000 0.961 24 G HN 2.294 nan 8.290 nan 0.000 0.510 25 G N -1.950 106.823 108.800 -0.045 0.000 2.218 25 G HA2 0.129 4.089 3.960 -0.000 0.000 0.216 25 G HA3 0.129 4.089 3.960 -0.000 0.000 0.216 25 G C 1.574 176.433 174.900 -0.069 0.000 0.994 25 G CA 1.346 46.414 45.100 -0.053 0.000 0.637 25 G HN 1.901 nan 8.290 nan 0.000 0.505 26 K N 0.014 120.375 120.400 -0.066 0.000 2.052 26 K HA -0.169 4.151 4.320 -0.000 0.000 0.215 26 K C 2.533 179.065 176.600 -0.114 0.000 1.053 26 K CA 3.063 59.309 56.287 -0.069 0.000 0.934 26 K CB -1.791 30.675 32.500 -0.056 0.000 0.717 26 K HN 0.791 nan 8.250 nan 0.000 0.450 27 T N 0.918 115.364 114.554 -0.180 0.000 2.614 27 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 27 T C 1.978 176.402 174.700 -0.460 0.000 1.055 27 T CA 1.362 63.244 62.100 -0.363 0.000 1.162 27 T CB -0.451 68.162 68.868 -0.425 0.000 0.863 27 T HN 0.414 nan 8.240 nan 0.000 0.414 28 L N 1.130 122.161 121.223 -0.321 0.000 2.137 28 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 28 L C 2.324 179.139 176.870 -0.091 0.000 1.085 28 L CA 1.285 56.009 54.840 -0.194 0.000 0.760 28 L CB -0.302 41.697 42.059 -0.101 0.000 0.893 28 L HN 0.116 nan 8.230 nan 0.000 0.434 29 V N -0.184 119.680 119.914 -0.084 0.000 2.407 29 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 29 V C 2.414 178.511 176.094 0.005 0.000 1.041 29 V CA 1.935 64.218 62.300 -0.027 0.000 1.040 29 V CB -0.336 31.471 31.823 -0.028 0.000 0.671 29 V HN 0.572 nan 8.190 nan 0.000 0.455 30 E N -0.317 119.874 120.200 -0.015 0.000 2.031 30 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 30 E C 2.221 178.941 176.600 0.201 0.000 0.994 30 E CA 1.812 58.252 56.400 0.067 0.000 0.800 30 E CB -0.389 29.346 29.700 0.058 0.000 0.752 30 E HN 0.731 nan 8.360 nan 0.000 0.447 31 Y N 0.600 120.905 120.300 0.010 0.000 2.241 31 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 31 Y C 2.686 178.595 175.900 0.015 0.000 1.166 31 Y CA 0.890 58.998 58.100 0.014 0.000 1.203 31 Y CB -0.027 38.440 38.460 0.011 0.000 0.977 31 Y HN 0.254 nan 8.280 nan 0.000 0.529 32 Q N 0.264 120.168 119.800 0.174 0.000 2.079 32 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 32 Q C 1.977 178.022 176.000 0.076 0.000 0.974 32 Q CA 1.292 57.154 55.803 0.099 0.000 0.840 32 Q CB -0.116 28.659 28.738 0.062 0.000 0.898 32 Q HN 0.603 nan 8.270 nan 0.000 0.430 33 E N 0.600 120.845 120.200 0.075 0.000 2.058 33 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 33 E C 2.102 178.735 176.600 0.055 0.000 0.997 33 E CA 1.085 57.519 56.400 0.056 0.000 0.801 33 E CB -0.111 29.620 29.700 0.051 0.000 0.746 33 E HN 0.281 nan 8.360 nan 0.000 0.450 34 L N 0.507 121.773 121.223 0.073 0.000 1.973 34 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 34 L C 3.009 179.899 176.870 0.033 0.000 1.073 34 L CA 1.680 56.551 54.840 0.052 0.000 0.746 34 L CB -1.066 41.028 42.059 0.058 0.000 0.891 34 L HN 0.278 nan 8.230 nan 0.000 0.433 35 T N -2.311 112.265 114.554 0.036 0.000 2.915 35 T HA -0.007 4.343 4.350 -0.000 0.000 0.269 35 T C 1.474 176.189 174.700 0.025 0.000 1.071 35 T CA 0.729 62.841 62.100 0.021 0.000 1.132 35 T CB -0.398 68.483 68.868 0.020 0.000 0.878 35 T HN 0.585 nan 8.240 nan 0.000 0.479 36 G N 0.333 109.154 108.800 0.035 0.000 2.198 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 36 G C 0.051 174.968 174.900 0.028 0.000 1.042 36 G CA -0.169 44.947 45.100 0.028 0.000 0.791 36 G HN 0.802 nan 8.290 nan 0.000 0.502 37 C N -0.675 118.647 119.300 0.037 0.000 2.456 37 C HA 0.948 5.408 4.460 -0.000 0.000 0.325 37 C C 0.887 175.900 174.990 0.039 0.000 1.217 37 C CA -0.089 58.950 59.018 0.036 0.000 1.687 37 C CB 1.054 28.819 27.740 0.040 0.000 2.270 37 C HN 1.063 nan 8.230 nan 0.000 0.499 38 R N 2.320 122.838 120.500 0.031 0.000 2.248 38 R HA 0.647 4.987 4.340 -0.000 0.000 0.337 38 R C -0.716 175.603 176.300 0.032 0.000 1.085 38 R CA 0.181 56.297 56.100 0.028 0.000 0.934 38 R CB -0.398 29.914 30.300 0.020 0.000 1.034 38 R HN 0.785 nan 8.270 nan 0.000 0.465 39 I N 2.308 122.900 120.570 0.037 0.000 2.392 39 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 39 I C 0.189 176.321 176.117 0.026 0.000 0.985 39 I CA -0.650 60.674 61.300 0.040 0.000 1.221 39 I CB 1.869 39.906 38.000 0.061 0.000 1.366 39 I HN 0.711 nan 8.210 nan 0.000 0.467 40 Q N 5.547 125.360 119.800 0.023 0.000 2.501 40 Q HA 0.671 5.011 4.340 -0.000 0.000 0.288 40 Q C -1.222 174.786 176.000 0.014 0.000 1.051 40 Q CA -0.873 54.939 55.803 0.014 0.000 0.788 40 Q CB 3.586 32.330 28.738 0.010 0.000 1.469 40 Q HN 0.563 nan 8.270 nan 0.000 0.416 41 I N 0.563 121.138 120.570 0.008 0.000 2.730 41 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 41 I C -0.400 175.717 176.117 -0.000 0.000 1.089 41 I CA -0.629 60.677 61.300 0.010 0.000 1.041 41 I CB 2.207 40.215 38.000 0.013 0.000 1.235 41 I HN 0.884 nan 8.210 nan 0.000 0.423 42 S N 4.551 120.250 115.700 -0.001 0.000 2.573 42 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 42 S C 0.257 174.829 174.600 -0.046 0.000 1.346 42 S CA -0.269 57.917 58.200 -0.023 0.000 1.034 42 S CB 0.824 64.008 63.200 -0.026 0.000 0.879 42 S HN 0.864 nan 8.310 nan 0.000 0.528 43 K N 2.030 122.390 120.400 -0.065 0.000 2.524 43 K HA 0.079 4.398 4.320 -0.000 0.000 0.279 43 K C 1.234 177.759 176.600 -0.124 0.000 0.993 43 K CA 0.129 56.369 56.287 -0.079 0.000 1.030 43 K CB -0.388 32.063 32.500 -0.081 0.000 0.891 43 K HN 0.687 nan 8.250 nan 0.000 0.488 44 K N 1.315 121.659 120.400 -0.094 0.000 2.137 44 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 44 K C 2.110 178.564 176.600 -0.243 0.000 1.052 44 K CA 2.476 58.703 56.287 -0.100 0.000 0.939 44 K CB -0.663 31.805 32.500 -0.052 0.000 0.724 44 K HN 0.915 nan 8.250 nan 0.000 0.465 45 G N 0.431 109.063 108.800 -0.280 0.000 2.920 45 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.208 45 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.208 45 G C 0.195 174.668 174.900 -0.711 0.000 1.159 45 G CA -0.118 44.717 45.100 -0.440 0.000 0.784 45 G HN 0.214 nan 8.290 nan 0.000 0.535 46 E N 0.591 120.431 120.200 -0.601 0.000 2.115 46 E HA 0.534 4.884 4.350 -0.000 0.000 0.282 46 E C -0.787 175.534 176.600 -0.466 0.000 0.987 46 E CA -0.786 55.330 56.400 -0.474 0.000 0.797 46 E CB 0.205 29.783 29.700 -0.204 0.000 1.086 46 E HN 0.171 nan 8.360 nan 0.000 0.397 47 F N 2.612 122.562 119.950 0.000 0.000 2.613 47 F HA 0.425 4.952 4.527 -0.000 0.000 0.342 47 F C 0.204 176.004 175.800 0.001 0.000 1.066 47 F CA -1.583 56.417 58.000 0.000 0.000 1.002 47 F CB 0.832 39.832 39.000 -0.000 0.000 1.319 47 F HN 0.124 nan 8.300 nan 0.000 0.495 48 L N 3.019 124.373 121.223 0.218 0.000 2.417 48 L HA 0.151 4.491 4.340 -0.000 0.000 0.268 48 L C -1.178 175.754 176.870 0.104 0.000 1.158 48 L CA -1.369 53.539 54.840 0.113 0.000 0.819 48 L CB 0.345 42.451 42.059 0.079 0.000 1.112 48 L HN 0.349 nan 8.230 nan 0.000 0.458 49 P HA -0.225 nan 4.420 nan 0.000 0.222 49 P C 0.725 178.059 177.300 0.057 0.000 0.821 49 P CA 1.775 64.908 63.100 0.055 0.000 1.062 49 P CB 0.003 31.724 31.700 0.035 0.000 0.720 50 G N -0.538 108.285 108.800 0.038 0.000 3.639 50 G HA2 0.380 4.340 3.960 -0.000 0.000 0.279 50 G HA3 0.380 4.340 3.960 -0.000 0.000 0.279 50 G C 0.259 175.168 174.900 0.014 0.000 1.312 50 G CA 0.504 45.620 45.100 0.026 0.000 1.355 50 G HN 0.698 nan 8.290 nan 0.000 0.595 51 T N -5.209 109.358 114.554 0.021 0.000 2.647 51 T HA 0.650 5.000 4.350 -0.000 0.000 0.295 51 T C 0.380 175.024 174.700 -0.093 0.000 1.126 51 T CA 0.126 62.209 62.100 -0.028 0.000 1.040 51 T CB 1.539 70.396 68.868 -0.019 0.000 1.472 51 T HN 0.385 nan 8.240 nan 0.000 0.500 52 R N -0.052 120.288 120.500 -0.267 0.000 2.629 52 R HA 0.451 4.791 4.340 -0.000 0.000 0.386 52 R C 0.131 175.977 176.300 -0.757 0.000 1.071 52 R CA -0.519 55.094 56.100 -0.811 0.000 1.104 52 R CB -0.938 28.942 30.300 -0.700 0.000 1.370 52 R HN 0.688 nan 8.270 nan 0.000 0.574 53 N N 1.810 120.409 118.700 -0.168 0.000 2.444 53 N HA 0.239 4.979 4.740 -0.000 0.000 0.271 53 N C -0.413 175.266 175.510 0.282 0.000 1.069 53 N CA -0.494 52.576 53.050 0.032 0.000 0.965 53 N CB 1.175 39.678 38.487 0.026 0.000 1.092 53 N HN 0.258 nan 8.380 nan 0.000 0.476 54 R N 1.144 121.830 120.500 0.311 0.000 2.738 54 R HA 0.370 4.710 4.340 -0.000 0.000 0.275 54 R C 0.605 176.982 176.300 0.128 0.000 1.121 54 R CA -0.196 56.058 56.100 0.257 0.000 1.207 54 R CB -0.038 30.374 30.300 0.187 0.000 1.141 54 R HN 0.564 nan 8.270 nan 0.000 0.571 55 K N 0.716 121.163 120.400 0.078 0.000 2.413 55 K HA 0.453 4.772 4.320 -0.000 0.000 0.257 55 K C -0.563 176.059 176.600 0.037 0.000 0.946 55 K CA -0.729 55.590 56.287 0.052 0.000 0.823 55 K CB 1.440 33.964 32.500 0.040 0.000 1.109 55 K HN 0.350 nan 8.250 nan 0.000 0.427 56 V N 2.468 122.404 119.914 0.037 0.000 2.427 56 V HA 0.603 4.723 4.120 -0.000 0.000 0.286 56 V C 0.097 176.209 176.094 0.030 0.000 1.034 56 V CA -0.568 61.751 62.300 0.032 0.000 0.893 56 V CB 1.752 33.596 31.823 0.036 0.000 0.982 56 V HN 0.909 nan 8.190 nan 0.000 0.452 57 T N 6.027 120.597 114.554 0.027 0.000 2.809 57 T HA 0.663 5.013 4.350 -0.000 0.000 0.284 57 T C -0.435 174.282 174.700 0.028 0.000 0.992 57 T CA -0.180 61.935 62.100 0.025 0.000 0.957 57 T CB 0.937 69.817 68.868 0.019 0.000 0.942 57 T HN 0.396 nan 8.240 nan 0.000 0.439 58 I N 3.330 123.918 120.570 0.030 0.000 2.354 58 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 58 I C 0.376 176.508 176.117 0.026 0.000 0.989 58 I CA -0.751 60.569 61.300 0.033 0.000 1.188 58 I CB 1.706 39.730 38.000 0.040 0.000 1.342 58 I HN 0.650 nan 8.210 nan 0.000 0.457 59 T N 1.797 116.365 114.554 0.024 0.000 2.881 59 T HA 0.906 5.256 4.350 -0.000 0.000 0.290 59 T C -0.276 174.435 174.700 0.019 0.000 1.000 59 T CA -0.553 61.559 62.100 0.019 0.000 0.978 59 T CB 2.000 70.877 68.868 0.016 0.000 0.997 59 T HN 1.055 nan 8.240 nan 0.000 0.443 60 G N 1.250 110.060 108.800 0.016 0.000 2.399 60 G HA2 0.446 4.406 3.960 -0.000 0.000 0.256 60 G HA3 0.446 4.406 3.960 -0.000 0.000 0.256 60 G C -0.616 174.291 174.900 0.011 0.000 1.236 60 G CA -0.569 44.539 45.100 0.014 0.000 0.914 60 G HN 0.809 nan 8.290 nan 0.000 0.482 61 T N 2.538 117.098 114.554 0.009 0.000 2.932 61 T HA 0.323 4.673 4.350 -0.000 0.000 0.312 61 T C -1.338 173.366 174.700 0.007 0.000 1.071 61 T CA 0.185 62.289 62.100 0.006 0.000 1.128 61 T CB 1.472 70.343 68.868 0.004 0.000 0.984 61 T HN 0.182 nan 8.240 nan 0.000 0.549 62 P HA -0.066 nan 4.420 nan 0.000 0.216 62 P C 1.193 178.494 177.300 0.003 0.000 1.150 62 P CA 0.883 63.986 63.100 0.005 0.000 0.837 62 P CB 0.082 31.784 31.700 0.002 0.000 0.786 63 A N -0.278 122.541 122.820 -0.001 0.000 1.929 63 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 63 A C 2.264 179.846 177.584 -0.004 0.000 1.176 63 A CA 1.680 53.714 52.037 -0.006 0.000 0.628 63 A CB -1.462 17.532 19.000 -0.009 0.000 0.816 63 A HN 0.174 nan 8.150 nan 0.000 0.444 64 A N -0.119 122.702 122.820 0.001 0.000 1.929 64 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 64 A C 2.383 179.974 177.584 0.012 0.000 1.176 64 A CA 2.273 54.313 52.037 0.005 0.000 0.628 64 A CB -1.252 17.753 19.000 0.009 0.000 0.816 64 A HN 0.721 nan 8.150 nan 0.000 0.444 65 T N -2.562 112.001 114.554 0.015 0.000 2.995 65 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 65 T C 1.858 176.573 174.700 0.026 0.000 1.091 65 T CA 1.511 63.624 62.100 0.022 0.000 1.128 65 T CB -0.197 68.684 68.868 0.021 0.000 0.891 65 T HN 0.424 nan 8.240 nan 0.000 0.492 66 Q N 2.341 122.152 119.800 0.018 0.000 1.990 66 Q HA 0.194 4.534 4.340 -0.000 0.000 0.200 66 Q C 2.493 178.515 176.000 0.037 0.000 0.980 66 Q CA 2.055 57.871 55.803 0.022 0.000 0.832 66 Q CB -1.157 27.582 28.738 0.002 0.000 0.897 66 Q HN 0.539 nan 8.270 nan 0.000 0.427 67 A N 1.104 123.933 122.820 0.015 0.000 1.849 67 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 67 A C 2.419 180.032 177.584 0.048 0.000 1.202 67 A CA 2.835 54.885 52.037 0.021 0.000 0.629 67 A CB -1.696 17.296 19.000 -0.013 0.000 0.834 67 A HN 0.658 nan 8.150 nan 0.000 0.447 68 A N -1.280 121.547 122.820 0.012 0.000 1.896 68 A HA -0.338 3.982 4.320 -0.000 0.000 0.220 68 A C 2.211 179.807 177.584 0.020 0.000 1.206 68 A CA 2.405 54.441 52.037 -0.003 0.000 0.647 68 A CB -0.795 18.226 19.000 0.034 0.000 0.828 68 A HN 0.621 nan 8.150 nan 0.000 0.455 69 Q N -1.184 118.646 119.800 0.050 0.000 1.998 69 Q HA -0.279 4.061 4.340 -0.000 0.000 0.209 69 Q C 1.977 178.011 176.000 0.057 0.000 1.002 69 Q CA 2.767 58.604 55.803 0.057 0.000 0.858 69 Q CB -0.752 28.023 28.738 0.061 0.000 0.932 69 Q HN 0.765 nan 8.270 nan 0.000 0.416 70 Y N 1.053 121.329 120.300 -0.039 0.000 2.069 70 Y HA -0.294 4.256 4.550 0.000 0.000 0.278 70 Y C 2.293 178.148 175.900 -0.075 0.000 1.175 70 Y CA 2.258 60.329 58.100 -0.049 0.000 1.134 70 Y CB -0.618 37.806 38.460 -0.059 0.000 0.965 70 Y HN 0.148 nan 8.280 nan 0.000 0.498 71 L N -0.613 120.492 121.223 -0.198 0.000 1.989 71 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 71 L C 2.467 179.217 176.870 -0.200 0.000 1.071 71 L CA 1.337 55.907 54.840 -0.449 0.000 0.749 71 L CB -0.853 40.658 42.059 -0.912 0.000 0.890 71 L HN 0.283 nan 8.230 nan 0.000 0.431 72 I N 0.209 120.780 120.570 0.003 0.000 2.118 72 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 72 I C 2.596 178.734 176.117 0.034 0.000 1.070 72 I CA 2.142 63.541 61.300 0.165 0.000 1.327 72 I CB -1.606 36.469 38.000 0.125 0.000 1.034 72 I HN 0.341 nan 8.210 nan 0.000 0.405 73 T N 0.199 114.719 114.554 -0.056 0.000 2.833 73 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 73 T C 1.816 176.430 174.700 -0.145 0.000 1.054 73 T CA 1.175 63.225 62.100 -0.084 0.000 1.135 73 T CB -0.281 68.540 68.868 -0.078 0.000 0.869 73 T HN 0.397 nan 8.240 nan 0.000 0.466 74 Q N 0.963 120.593 119.800 -0.283 0.000 2.061 74 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 74 Q C 2.851 178.782 176.000 -0.114 0.000 0.984 74 Q CA 2.143 57.769 55.803 -0.296 0.000 0.846 74 Q CB -0.234 28.242 28.738 -0.438 0.000 0.902 74 Q HN 0.613 nan 8.270 nan 0.000 0.421 75 R N 0.454 120.928 120.500 -0.043 0.000 2.081 75 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 75 R C 1.476 177.768 176.300 -0.014 0.000 1.131 75 R CA 1.532 57.631 56.100 -0.002 0.000 0.960 75 R CB -1.230 29.092 30.300 0.036 0.000 0.856 75 R HN 0.246 nan 8.270 nan 0.000 0.436 76 I N 0.000 120.559 120.570 -0.018 0.000 2.984 76 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 76 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 76 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 76 I HN 0.000 nan 8.210 nan 0.000 0.494