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 1dtj_1_A DATA FIRST_RESID 4 DATA SEQUENCE MKELVEMAVP ENLVGAILGK GGKTLVEYQE LTGARIQISK KGEFLPGTRN DATA SEQUENCE RRVTITGSPA ATQAAQYLIS QRVT 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 0.003 0.000 0.000 4 M CA 0.000 55.301 55.300 0.002 0.000 0.000 4 M CB 0.000 32.601 32.600 0.001 0.000 0.000 5 K N 2.568 122.970 120.400 0.004 0.000 2.340 5 K HA 0.963 5.285 4.320 0.002 0.000 0.244 5 K C -0.722 175.881 176.600 0.006 0.000 0.973 5 K CA -0.160 56.130 56.287 0.005 0.000 0.828 5 K CB 1.964 34.467 32.500 0.006 0.000 1.226 5 K HN 0.831 nan 8.250 nan 0.000 0.437 6 E N -0.430 119.774 120.200 0.007 0.000 2.459 6 E HA 0.741 5.092 4.350 0.002 0.000 0.275 6 E C -1.351 175.255 176.600 0.009 0.000 0.987 6 E CA -0.958 55.447 56.400 0.007 0.000 0.828 6 E CB 1.872 31.577 29.700 0.007 0.000 1.428 6 E HN 0.453 nan 8.360 nan 0.000 0.457 7 L N 1.298 122.527 121.223 0.010 0.000 2.385 7 L HA 0.624 4.965 4.340 0.002 0.000 0.273 7 L C -1.682 175.196 176.870 0.013 0.000 0.990 7 L CA -0.935 53.912 54.840 0.012 0.000 0.821 7 L CB 1.828 43.894 42.059 0.010 0.000 1.279 7 L HN 0.506 nan 8.230 nan 0.000 0.412 8 V N 4.133 124.057 119.914 0.016 0.000 2.555 8 V HA 0.477 4.598 4.120 0.002 0.000 0.302 8 V C -0.544 175.562 176.094 0.019 0.000 1.038 8 V CA -0.533 61.777 62.300 0.018 0.000 0.887 8 V CB 1.876 33.711 31.823 0.021 0.000 0.991 8 V HN 0.771 nan 8.190 nan 0.000 0.434 9 E N 5.014 125.225 120.200 0.019 0.000 2.199 9 E HA 0.720 5.071 4.350 0.002 0.000 0.265 9 E C -0.897 175.717 176.600 0.022 0.000 0.882 9 E CA -0.591 55.821 56.400 0.020 0.000 0.759 9 E CB 1.677 31.388 29.700 0.018 0.000 1.148 9 E HN 0.773 nan 8.360 nan 0.000 0.412 10 M N 1.389 121.004 119.600 0.025 0.000 2.658 10 M HA 0.831 5.313 4.480 0.002 0.000 0.295 10 M C -1.335 174.984 176.300 0.032 0.000 1.248 10 M CA -1.062 54.254 55.300 0.026 0.000 0.843 10 M CB 1.998 34.612 32.600 0.025 0.000 1.749 10 M HN 0.359 nan 8.290 nan 0.000 0.464 11 A N 1.339 124.179 122.820 0.032 0.000 2.312 11 A HA 0.781 5.102 4.320 0.002 0.000 0.326 11 A C -0.967 176.642 177.584 0.041 0.000 1.172 11 A CA -0.749 51.313 52.037 0.042 0.000 0.821 11 A CB 1.305 20.328 19.000 0.039 0.000 1.166 11 A HN 0.687 nan 8.150 nan 0.000 0.493 12 V N 4.905 124.853 119.914 0.056 0.000 2.447 12 V HA 0.340 4.462 4.120 0.002 0.000 0.292 12 V C -2.373 173.760 176.094 0.065 0.000 1.021 12 V CA -1.584 60.746 62.300 0.051 0.000 0.850 12 V CB 1.829 33.683 31.823 0.051 0.000 1.005 12 V HN 0.865 nan 8.190 nan 0.000 0.426 13 P HA -0.060 nan 4.420 nan 0.000 0.263 13 P C 0.659 177.988 177.300 0.048 0.000 1.175 13 P CA 0.468 63.582 63.100 0.023 0.000 0.761 13 P CB 1.123 32.822 31.700 -0.001 0.000 0.794 14 E N 4.395 124.625 120.200 0.050 0.000 2.160 14 E HA -0.253 4.098 4.350 0.002 0.000 0.195 14 E C 1.321 177.959 176.600 0.063 0.000 0.991 14 E CA 1.891 58.359 56.400 0.115 0.000 0.810 14 E CB -0.611 29.162 29.700 0.122 0.000 0.742 14 E HN 0.456 nan 8.360 nan 0.000 0.466 15 N N -0.091 118.621 118.700 0.019 0.000 2.449 15 N HA -0.079 4.663 4.740 0.002 0.000 0.191 15 N C 0.756 176.275 175.510 0.015 0.000 1.161 15 N CA 0.424 53.482 53.050 0.013 0.000 0.863 15 N CB 0.249 38.733 38.487 -0.004 0.000 0.980 15 N HN 0.215 nan 8.380 nan 0.000 0.458 16 L N -0.264 120.973 121.223 0.022 0.000 2.878 16 L HA 0.274 4.615 4.340 0.002 0.000 0.253 16 L C 1.852 178.737 176.870 0.025 0.000 1.135 16 L CA 0.222 55.073 54.840 0.019 0.000 0.943 16 L CB -0.348 41.719 42.059 0.015 0.000 1.307 16 L HN -0.079 nan 8.230 nan 0.000 0.545 17 V N 0.802 120.739 119.914 0.037 0.000 2.380 17 V HA -0.235 3.886 4.120 0.002 0.000 0.251 17 V C 2.567 178.674 176.094 0.021 0.000 1.063 17 V CA 2.075 64.397 62.300 0.037 0.000 1.055 17 V CB -1.247 30.608 31.823 0.053 0.000 0.657 17 V HN 0.546 nan 8.190 nan 0.000 0.455 18 G N -0.675 108.136 108.800 0.018 0.000 2.501 18 G HA2 -0.135 3.826 3.960 0.002 0.000 0.220 18 G HA3 -0.135 3.826 3.960 0.002 0.000 0.220 18 G C 1.640 176.538 174.900 -0.002 0.000 1.114 18 G CA 1.006 46.110 45.100 0.006 0.000 0.757 18 G HN 0.637 nan 8.290 nan 0.000 0.559 19 A N 0.639 123.462 122.820 0.005 0.000 1.874 19 A HA 0.189 4.510 4.320 0.002 0.000 0.214 19 A C 2.337 179.920 177.584 -0.001 0.000 1.189 19 A CA 0.884 52.923 52.037 0.004 0.000 0.615 19 A CB -0.231 18.776 19.000 0.013 0.000 0.830 19 A HN 0.334 nan 8.150 nan 0.000 0.443 20 I N -0.426 120.150 120.570 0.010 0.000 2.142 20 I HA -0.253 3.918 4.170 0.002 0.000 0.240 20 I C 2.241 178.325 176.117 -0.054 0.000 1.078 20 I CA 1.062 62.368 61.300 0.010 0.000 1.343 20 I CB -0.403 37.619 38.000 0.037 0.000 1.046 20 I HN 0.218 nan 8.210 nan 0.000 0.405 21 L N 0.640 121.838 121.223 -0.041 0.000 2.012 21 L HA -0.140 4.202 4.340 0.002 0.000 0.210 21 L C 2.040 178.857 176.870 -0.088 0.000 1.073 21 L CA 2.119 56.923 54.840 -0.061 0.000 0.748 21 L CB -1.528 40.510 42.059 -0.035 0.000 0.891 21 L HN 0.521 nan 8.230 nan 0.000 0.431 22 G N -2.097 106.663 108.800 -0.066 0.000 2.179 22 G HA2 -0.136 3.826 3.960 0.002 0.000 0.260 22 G HA3 -0.136 3.826 3.960 0.002 0.000 0.260 22 G C 0.414 175.284 174.900 -0.050 0.000 0.977 22 G CA 0.652 45.711 45.100 -0.068 0.000 0.641 22 G HN 0.841 nan 8.290 nan 0.000 0.533 23 K N -0.740 119.635 120.400 -0.042 0.000 4.846 23 K HA 0.556 4.878 4.320 0.002 0.000 0.925 23 K C 1.529 178.108 176.600 -0.034 0.000 1.867 23 K CA 1.424 57.692 56.287 -0.031 0.000 1.424 23 K CB -1.798 30.687 32.500 -0.024 0.000 2.897 23 K HN 2.634 nan 8.250 nan 0.000 0.179 24 G N 0.347 109.129 108.800 -0.030 0.000 2.176 24 G HA2 0.317 4.278 3.960 0.002 0.000 0.253 24 G HA3 0.317 4.278 3.960 0.002 0.000 0.253 24 G C 1.214 176.092 174.900 -0.036 0.000 0.979 24 G CA 1.539 46.622 45.100 -0.029 0.000 0.641 24 G HN 2.940 nan 8.290 nan 0.000 0.530 25 G N -1.021 107.751 108.800 -0.046 0.000 2.179 25 G HA2 0.110 4.072 3.960 0.002 0.000 0.260 25 G HA3 0.110 4.072 3.960 0.002 0.000 0.260 25 G C 1.805 176.657 174.900 -0.080 0.000 0.977 25 G CA 1.738 46.803 45.100 -0.057 0.000 0.641 25 G HN 2.040 nan 8.290 nan 0.000 0.533 26 K N -0.505 119.848 120.400 -0.077 0.000 2.049 26 K HA -0.263 4.058 4.320 0.002 0.000 0.219 26 K C 2.547 179.057 176.600 -0.151 0.000 1.056 26 K CA 3.150 59.383 56.287 -0.090 0.000 0.946 26 K CB -1.858 30.597 32.500 -0.075 0.000 0.723 26 K HN 0.925 nan 8.250 nan 0.000 0.453 27 T N 0.784 115.207 114.554 -0.219 0.000 2.708 27 T HA -0.062 4.290 4.350 0.002 0.000 0.266 27 T C 2.025 176.392 174.700 -0.554 0.000 1.037 27 T CA 1.278 63.111 62.100 -0.444 0.000 1.146 27 T CB -0.319 68.272 68.868 -0.462 0.000 0.865 27 T HN 0.410 nan 8.240 nan 0.000 0.435 28 L N 1.094 122.133 121.223 -0.307 0.000 2.079 28 L HA -0.098 4.244 4.340 0.002 0.000 0.210 28 L C 2.386 179.198 176.870 -0.097 0.000 1.081 28 L CA 1.215 55.954 54.840 -0.169 0.000 0.752 28 L CB -0.303 41.711 42.059 -0.074 0.000 0.896 28 L HN 0.081 nan 8.230 nan 0.000 0.433 29 V N -0.028 119.829 119.914 -0.095 0.000 2.379 29 V HA -0.271 3.851 4.120 0.002 0.000 0.245 29 V C 2.458 178.535 176.094 -0.028 0.000 1.044 29 V CA 2.043 64.317 62.300 -0.044 0.000 1.036 29 V CB -0.436 31.363 31.823 -0.040 0.000 0.664 29 V HN 0.584 nan 8.190 nan 0.000 0.453 30 E N -0.590 119.565 120.200 -0.075 0.000 2.077 30 E HA -0.230 4.121 4.350 0.002 0.000 0.193 30 E C 2.179 178.854 176.600 0.125 0.000 0.989 30 E CA 1.572 57.965 56.400 -0.011 0.000 0.800 30 E CB -0.302 29.366 29.700 -0.054 0.000 0.746 30 E HN 0.757 nan 8.360 nan 0.000 0.452 31 Y N 0.610 120.916 120.300 0.010 0.000 2.224 31 Y HA -0.197 4.354 4.550 0.001 0.000 0.289 31 Y C 2.656 178.566 175.900 0.016 0.000 1.146 31 Y CA 0.740 58.849 58.100 0.015 0.000 1.182 31 Y CB 0.066 38.534 38.460 0.014 0.000 0.983 31 Y HN 0.178 nan 8.280 nan 0.000 0.524 32 Q N 0.261 120.158 119.800 0.163 0.000 2.046 32 Q HA -0.230 4.112 4.340 0.002 0.000 0.200 32 Q C 2.228 178.273 176.000 0.076 0.000 0.975 32 Q CA 1.463 57.323 55.803 0.096 0.000 0.836 32 Q CB -0.235 28.537 28.738 0.057 0.000 0.896 32 Q HN 0.516 nan 8.270 nan 0.000 0.428 33 E N 1.137 121.379 120.200 0.069 0.000 2.070 33 E HA -0.228 4.123 4.350 0.002 0.000 0.197 33 E C 2.003 178.639 176.600 0.059 0.000 1.004 33 E CA 1.053 57.484 56.400 0.053 0.000 0.805 33 E CB -0.108 29.618 29.700 0.043 0.000 0.744 33 E HN 0.337 nan 8.360 nan 0.000 0.451 34 L N 0.489 121.763 121.223 0.086 0.000 2.056 34 L HA -0.135 4.206 4.340 0.002 0.000 0.207 34 L C 2.912 179.813 176.870 0.052 0.000 1.078 34 L CA 1.816 56.700 54.840 0.074 0.000 0.749 34 L CB -0.439 41.680 42.059 0.101 0.000 0.901 34 L HN 0.361 nan 8.230 nan 0.000 0.433 35 T N -4.536 110.053 114.554 0.059 0.000 3.031 35 T HA 0.160 4.511 4.350 0.002 0.000 0.254 35 T C 1.523 176.242 174.700 0.032 0.000 1.060 35 T CA 0.592 62.715 62.100 0.038 0.000 1.135 35 T CB 0.399 69.290 68.868 0.038 0.000 0.896 35 T HN 0.417 nan 8.240 nan 0.000 0.472 36 G N 1.424 110.246 108.800 0.037 0.000 2.143 36 G HA2 0.035 3.996 3.960 0.002 0.000 0.249 36 G HA3 0.035 3.996 3.960 0.002 0.000 0.249 36 G C 0.164 175.081 174.900 0.027 0.000 0.981 36 G CA -0.026 45.091 45.100 0.028 0.000 0.665 36 G HN 1.192 nan 8.290 nan 0.000 0.528 37 A N -0.522 122.319 122.820 0.035 0.000 2.312 37 A HA 0.994 5.315 4.320 0.002 0.000 0.328 37 A C 0.499 178.105 177.584 0.037 0.000 1.158 37 A CA 0.881 52.938 52.037 0.033 0.000 0.821 37 A CB 0.724 19.746 19.000 0.036 0.000 1.170 37 A HN 1.875 nan 8.150 nan 0.000 0.490 38 R N 1.185 121.703 120.500 0.029 0.000 2.308 38 R HA 0.672 5.013 4.340 0.002 0.000 0.305 38 R C -0.723 175.596 176.300 0.032 0.000 1.053 38 R CA -0.048 56.069 56.100 0.027 0.000 0.957 38 R CB -0.112 30.199 30.300 0.019 0.000 1.022 38 R HN 0.728 nan 8.270 nan 0.000 0.461 39 I N 2.067 122.658 120.570 0.035 0.000 2.498 39 I HA 0.349 4.521 4.170 0.002 0.000 0.290 39 I C -0.333 175.800 176.117 0.026 0.000 1.032 39 I CA -0.788 60.536 61.300 0.040 0.000 1.073 39 I CB 2.356 40.394 38.000 0.064 0.000 1.251 39 I HN 0.693 nan 8.210 nan 0.000 0.426 40 Q N 5.901 125.714 119.800 0.020 0.000 2.359 40 Q HA 0.658 5.000 4.340 0.002 0.000 0.274 40 Q C -1.281 174.724 176.000 0.008 0.000 1.074 40 Q CA -0.774 55.034 55.803 0.009 0.000 0.810 40 Q CB 3.617 32.358 28.738 0.004 0.000 1.342 40 Q HN 0.524 nan 8.270 nan 0.000 0.427 41 I N 1.338 121.908 120.570 -0.001 0.000 2.493 41 I HA 0.270 4.442 4.170 0.002 0.000 0.298 41 I C 0.656 176.759 176.117 -0.023 0.000 0.998 41 I CA -0.686 60.611 61.300 -0.004 0.000 1.137 41 I CB 1.909 39.908 38.000 -0.002 0.000 1.310 41 I HN 0.703 nan 8.210 nan 0.000 0.445 42 S N 3.662 119.343 115.700 -0.033 0.000 2.580 42 S HA 0.161 4.633 4.470 0.002 0.000 0.261 42 S C 0.510 175.052 174.600 -0.097 0.000 1.366 42 S CA -0.513 57.650 58.200 -0.062 0.000 0.996 42 S CB 0.275 63.430 63.200 -0.075 0.000 0.902 42 S HN 0.720 nan 8.310 nan 0.000 0.566 43 K N 0.950 121.281 120.400 -0.115 0.000 2.477 43 K HA -0.003 4.318 4.320 0.002 0.000 0.275 43 K C 0.841 177.332 176.600 -0.181 0.000 1.054 43 K CA 0.906 57.116 56.287 -0.129 0.000 1.135 43 K CB -1.081 31.340 32.500 -0.131 0.000 0.854 43 K HN 0.742 nan 8.250 nan 0.000 0.484 44 K N 1.131 121.455 120.400 -0.126 0.000 2.642 44 K HA -0.100 4.221 4.320 0.002 0.000 0.194 44 K C 1.559 178.062 176.600 -0.162 0.000 1.039 44 K CA 1.132 57.348 56.287 -0.117 0.000 0.947 44 K CB 0.093 32.555 32.500 -0.064 0.000 0.784 44 K HN 0.800 nan 8.250 nan 0.000 0.491 45 G N 0.072 108.726 108.800 -0.243 0.000 2.599 45 G HA2 -0.021 3.940 3.960 0.002 0.000 0.196 45 G HA3 -0.021 3.940 3.960 0.002 0.000 0.196 45 G C -0.210 174.364 174.900 -0.543 0.000 1.148 45 G CA -0.260 44.676 45.100 -0.274 0.000 0.809 45 G HN 0.186 nan 8.290 nan 0.000 0.764 46 E N -0.251 119.623 120.200 -0.543 0.000 2.202 46 E HA 0.630 4.981 4.350 0.002 0.000 0.272 46 E C -1.025 175.142 176.600 -0.721 0.000 0.951 46 E CA -0.777 55.274 56.400 -0.580 0.000 0.813 46 E CB 1.426 31.000 29.700 -0.209 0.000 1.151 46 E HN 0.073 nan 8.360 nan 0.000 0.398 47 F N 1.263 121.214 119.950 0.001 0.000 2.671 47 F HA 0.437 4.965 4.527 0.002 0.000 0.373 47 F C 0.397 176.199 175.800 0.002 0.000 1.122 47 F CA -1.011 56.990 58.000 0.002 0.000 1.082 47 F CB 0.293 39.294 39.000 0.001 0.000 1.399 47 F HN 0.235 nan 8.300 nan 0.000 0.509 48 L N 0.684 122.045 121.223 0.230 0.000 2.540 48 L HA 0.237 4.578 4.340 0.002 0.000 0.215 48 L C -1.575 175.359 176.870 0.107 0.000 1.204 48 L CA -1.472 53.441 54.840 0.121 0.000 0.841 48 L CB -0.393 41.722 42.059 0.093 0.000 1.420 48 L HN 0.330 nan 8.230 nan 0.000 0.519 49 P HA -0.223 nan 4.420 nan 0.000 0.232 49 P C 0.273 177.599 177.300 0.043 0.000 1.170 49 P CA 1.126 64.253 63.100 0.046 0.000 1.036 49 P CB -0.050 31.668 31.700 0.030 0.000 0.594 50 G N -1.004 107.808 108.800 0.021 0.000 3.455 50 G HA2 0.203 4.164 3.960 0.002 0.000 0.250 50 G HA3 0.203 4.164 3.960 0.002 0.000 0.250 50 G C -0.334 174.558 174.900 -0.013 0.000 1.071 50 G CA 0.121 45.224 45.100 0.006 0.000 1.812 50 G HN 0.260 nan 8.290 nan 0.000 0.643 51 T N -0.742 113.811 114.554 -0.002 0.000 2.940 51 T HA 0.647 4.998 4.350 0.002 0.000 0.288 51 T C 0.820 175.415 174.700 -0.175 0.000 1.033 51 T CA -0.323 61.755 62.100 -0.036 0.000 1.033 51 T CB 1.779 70.671 68.868 0.040 0.000 1.079 51 T HN 0.354 nan 8.240 nan 0.000 0.496 52 R N 1.149 121.451 120.500 -0.330 0.000 2.662 52 R HA 0.332 4.673 4.340 0.002 0.000 0.396 52 R C -0.014 175.989 176.300 -0.496 0.000 1.096 52 R CA -0.530 55.047 56.100 -0.873 0.000 1.081 52 R CB -0.525 29.412 30.300 -0.606 0.000 1.382 52 R HN 0.572 nan 8.270 nan 0.000 0.580 53 N N 0.930 119.599 118.700 -0.051 0.000 2.421 53 N HA 0.346 5.088 4.740 0.002 0.000 0.285 53 N C -0.704 175.024 175.510 0.364 0.000 1.027 53 N CA -0.567 52.567 53.050 0.140 0.000 0.918 53 N CB 1.686 40.218 38.487 0.076 0.000 1.152 53 N HN 0.343 nan 8.380 nan 0.000 0.485 54 R N 0.621 121.319 120.500 0.329 0.000 2.560 54 R HA 0.289 4.631 4.340 0.002 0.000 0.270 54 R C 0.507 176.870 176.300 0.106 0.000 1.074 54 R CA -0.534 55.689 56.100 0.205 0.000 1.140 54 R CB 1.400 31.768 30.300 0.113 0.000 1.073 54 R HN 0.392 nan 8.270 nan 0.000 0.527 55 R N 1.493 122.025 120.500 0.052 0.000 2.312 55 R HA 0.298 4.639 4.340 0.002 0.000 0.311 55 R C -1.228 175.086 176.300 0.025 0.000 1.004 55 R CA -0.385 55.738 56.100 0.038 0.000 0.902 55 R CB 1.028 31.343 30.300 0.024 0.000 1.073 55 R HN 0.296 nan 8.270 nan 0.000 0.457 56 V N 3.829 123.761 119.914 0.029 0.000 2.459 56 V HA 0.336 4.457 4.120 0.002 0.000 0.295 56 V C -0.313 175.796 176.094 0.024 0.000 1.029 56 V CA -0.555 61.761 62.300 0.026 0.000 0.874 56 V CB 2.111 33.955 31.823 0.035 0.000 0.985 56 V HN 0.848 nan 8.190 nan 0.000 0.438 57 T N 6.421 120.987 114.554 0.020 0.000 2.779 57 T HA 0.691 5.042 4.350 0.002 0.000 0.280 57 T C -0.408 174.306 174.700 0.023 0.000 0.987 57 T CA -0.120 61.991 62.100 0.019 0.000 0.966 57 T CB 0.888 69.763 68.868 0.012 0.000 0.933 57 T HN 0.385 nan 8.240 nan 0.000 0.442 58 I N 3.445 124.029 120.570 0.024 0.000 2.436 58 I HA 0.479 4.651 4.170 0.002 0.000 0.289 58 I C 0.350 176.480 176.117 0.022 0.000 1.010 58 I CA -0.705 60.612 61.300 0.028 0.000 1.098 58 I CB 2.060 40.079 38.000 0.032 0.000 1.266 58 I HN 0.653 nan 8.210 nan 0.000 0.434 59 T N 1.734 116.301 114.554 0.021 0.000 2.893 59 T HA 0.965 5.316 4.350 0.002 0.000 0.291 59 T C -0.196 174.514 174.700 0.017 0.000 1.028 59 T CA -0.512 61.597 62.100 0.016 0.000 0.995 59 T CB 2.324 71.199 68.868 0.013 0.000 1.051 59 T HN 1.047 nan 8.240 nan 0.000 0.470 60 G N 1.193 110.001 108.800 0.014 0.000 2.356 60 G HA2 0.425 4.386 3.960 0.002 0.000 0.266 60 G HA3 0.425 4.386 3.960 0.002 0.000 0.266 60 G C -0.363 174.543 174.900 0.010 0.000 1.312 60 G CA -0.228 44.879 45.100 0.013 0.000 0.922 60 G HN 1.598 nan 8.290 nan 0.000 0.480 61 S N 0.289 115.994 115.700 0.008 0.000 2.600 61 S HA 0.497 4.968 4.470 0.002 0.000 0.265 61 S C -1.242 173.361 174.600 0.005 0.000 1.325 61 S CA 0.096 58.300 58.200 0.006 0.000 1.002 61 S CB 1.767 64.970 63.200 0.004 0.000 0.921 61 S HN 0.324 nan 8.310 nan 0.000 0.554 62 P HA -0.030 nan 4.420 nan 0.000 0.215 62 P C 1.562 178.863 177.300 0.000 0.000 1.153 62 P CA 1.937 65.038 63.100 0.002 0.000 0.853 62 P CB -0.281 31.419 31.700 -0.000 0.000 0.788 63 A N -0.196 122.622 122.820 -0.003 0.000 1.930 63 A HA -0.058 4.263 4.320 0.002 0.000 0.217 63 A C 2.302 179.884 177.584 -0.004 0.000 1.175 63 A CA 1.965 53.997 52.037 -0.008 0.000 0.627 63 A CB -1.530 17.462 19.000 -0.012 0.000 0.815 63 A HN 0.190 nan 8.150 nan 0.000 0.443 64 A N -0.924 121.898 122.820 0.003 0.000 1.873 64 A HA -0.066 4.255 4.320 0.002 0.000 0.215 64 A C 2.301 179.894 177.584 0.014 0.000 1.186 64 A CA 2.227 54.269 52.037 0.009 0.000 0.616 64 A CB -1.332 17.676 19.000 0.012 0.000 0.823 64 A HN 0.403 nan 8.150 nan 0.000 0.442 65 T N -0.362 114.201 114.554 0.015 0.000 2.720 65 T HA -0.214 4.137 4.350 0.002 0.000 0.268 65 T C 2.068 176.781 174.700 0.022 0.000 1.037 65 T CA 1.794 63.906 62.100 0.019 0.000 1.144 65 T CB -0.232 68.646 68.868 0.017 0.000 0.864 65 T HN 0.673 nan 8.240 nan 0.000 0.444 66 Q N 0.348 120.158 119.800 0.017 0.000 2.123 66 Q HA 0.031 4.372 4.340 0.002 0.000 0.199 66 Q C 2.432 178.456 176.000 0.039 0.000 0.966 66 Q CA 1.133 56.950 55.803 0.024 0.000 0.845 66 Q CB -0.241 28.501 28.738 0.005 0.000 0.907 66 Q HN 0.533 nan 8.270 nan 0.000 0.439 67 A N 0.627 123.457 122.820 0.018 0.000 1.930 67 A HA -0.054 4.268 4.320 0.002 0.000 0.217 67 A C 2.234 179.834 177.584 0.028 0.000 1.175 67 A CA 1.489 53.539 52.037 0.022 0.000 0.627 67 A CB -0.835 18.161 19.000 -0.006 0.000 0.815 67 A HN 0.536 nan 8.150 nan 0.000 0.443 68 A N -0.864 121.962 122.820 0.011 0.000 1.873 68 A HA -0.176 4.146 4.320 0.002 0.000 0.215 68 A C 2.217 179.795 177.584 -0.010 0.000 1.186 68 A CA 1.711 53.742 52.037 -0.011 0.000 0.616 68 A CB -0.543 18.478 19.000 0.035 0.000 0.823 68 A HN 0.549 nan 8.150 nan 0.000 0.442 69 Q N -1.073 118.744 119.800 0.028 0.000 2.061 69 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 69 Q C 1.947 177.960 176.000 0.022 0.000 0.984 69 Q CA 2.404 58.225 55.803 0.029 0.000 0.846 69 Q CB -0.564 28.201 28.738 0.044 0.000 0.902 69 Q HN 0.707 nan 8.270 nan 0.000 0.421 70 Y N 1.113 121.374 120.300 -0.065 0.000 2.128 70 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 70 Y C 2.235 178.064 175.900 -0.118 0.000 1.154 70 Y CA 1.924 59.979 58.100 -0.074 0.000 1.149 70 Y CB -0.454 37.963 38.460 -0.072 0.000 0.976 70 Y HN 0.109 nan 8.280 nan 0.000 0.505 71 L N -0.600 120.512 121.223 -0.185 0.000 2.083 71 L HA -0.249 4.092 4.340 0.002 0.000 0.209 71 L C 2.264 178.897 176.870 -0.394 0.000 1.083 71 L CA 0.717 55.291 54.840 -0.442 0.000 0.752 71 L CB -0.544 41.058 42.059 -0.761 0.000 0.899 71 L HN 0.295 nan 8.230 nan 0.000 0.433 72 I N -0.703 119.742 120.570 -0.209 0.000 2.252 72 I HA -0.208 3.963 4.170 0.002 0.000 0.245 72 I C 2.647 178.719 176.117 -0.075 0.000 1.102 72 I CA 1.217 62.505 61.300 -0.020 0.000 1.385 72 I CB -1.124 36.903 38.000 0.044 0.000 1.064 72 I HN 0.142 nan 8.210 nan 0.000 0.414 73 S N 0.524 116.136 115.700 -0.146 0.000 2.402 73 S HA -0.206 4.266 4.470 0.002 0.000 0.233 73 S C 1.892 176.373 174.600 -0.199 0.000 1.030 73 S CA 1.114 59.221 58.200 -0.156 0.000 1.003 73 S CB -0.159 62.941 63.200 -0.165 0.000 0.813 73 S HN 0.465 nan 8.310 nan 0.000 0.477 74 Q N 0.412 120.021 119.800 -0.318 0.000 2.124 74 Q HA -0.110 4.232 4.340 0.002 0.000 0.202 74 Q C 2.611 178.542 176.000 -0.115 0.000 0.977 74 Q CA 1.705 57.349 55.803 -0.266 0.000 0.850 74 Q CB -0.425 28.115 28.738 -0.329 0.000 0.901 74 Q HN 0.686 nan 8.270 nan 0.000 0.429 75 R N 0.422 120.883 120.500 -0.065 0.000 2.313 75 R HA 0.139 4.481 4.340 0.002 0.000 0.199 75 R C 1.313 177.610 176.300 -0.006 0.000 0.958 75 R CA 0.382 56.480 56.100 -0.003 0.000 1.047 75 R CB -0.588 29.751 30.300 0.065 0.000 0.955 75 R HN 0.052 nan 8.270 nan 0.000 0.481 76 V N 2.810 122.710 119.914 -0.024 0.000 2.052 76 V HA 0.162 4.284 4.120 0.002 0.000 0.281 76 V C 0.140 176.224 176.094 -0.017 0.000 1.668 76 V CA 0.435 62.727 62.300 -0.013 0.000 1.621 76 V CB -1.468 30.346 31.823 -0.015 0.000 1.488 76 V HN 0.760 nan 8.190 nan 0.000 0.513 77 T N 0.000 114.546 114.554 -0.013 0.000 0.000 77 T HA 0.000 4.351 4.350 0.002 0.000 0.000 77 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 77 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 77 T HN 0.000 nan 8.240 nan 0.000 0.000