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 1j48_1_B DATA FIRST_RESID 1 DATA SEQUENCE APAFSVSPAS GLSDGQSVSV SVSGAGETYY IAQcAPVGGQ DAcNPATATS DATA SEQUENCE FTTDASGAAS FSVVRKSYTG STPEGTPVGS VDcATAAcNL GAGNSGLDLG DATA SEQUENCE HVALTF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 P HA 0.707 nan 4.420 nan 0.000 0.290 2 P C -0.587 176.731 177.300 0.031 0.000 1.275 2 P CA 0.247 63.355 63.100 0.013 0.000 0.841 2 P CB 1.739 33.432 31.700 -0.011 0.000 1.042 3 A N 2.460 125.301 122.820 0.037 0.000 2.324 3 A HA 0.690 5.009 4.320 -0.002 0.000 0.330 3 A C -1.369 176.290 177.584 0.124 0.000 1.165 3 A CA -0.504 51.566 52.037 0.056 0.000 0.813 3 A CB 0.654 19.666 19.000 0.020 0.000 1.197 3 A HN 0.540 nan 8.150 nan 0.000 0.484 4 F N 2.409 122.320 119.950 -0.065 0.000 2.585 4 F HA 0.601 5.128 4.527 -0.000 0.000 0.319 4 F C -0.207 175.542 175.800 -0.085 0.000 1.165 4 F CA -0.645 57.304 58.000 -0.085 0.000 0.949 4 F CB 1.854 40.812 39.000 -0.071 0.000 1.218 4 F HN 0.653 nan 8.300 nan 0.000 0.453 5 S N 4.443 119.836 115.700 -0.511 0.000 2.542 5 S HA 0.932 5.401 4.470 -0.002 0.000 0.293 5 S C -1.660 172.534 174.600 -0.676 0.000 1.089 5 S CA -0.763 57.112 58.200 -0.542 0.000 0.961 5 S CB 1.995 65.024 63.200 -0.285 0.000 1.062 5 S HN 0.553 nan 8.310 nan 0.000 0.483 6 V N 1.670 121.257 119.914 -0.544 0.000 2.524 6 V HA 0.783 4.902 4.120 -0.002 0.000 0.297 6 V C -0.547 175.387 176.094 -0.266 0.000 1.035 6 V CA -0.351 61.703 62.300 -0.409 0.000 0.867 6 V CB 1.383 32.976 31.823 -0.383 0.000 1.004 6 V HN 1.023 nan 8.190 nan 0.000 0.426 7 S N 6.683 122.253 115.700 -0.217 0.000 2.572 7 S HA 0.733 5.202 4.470 -0.002 0.000 0.274 7 S C -2.924 171.593 174.600 -0.139 0.000 1.150 7 S CA -1.061 57.040 58.200 -0.165 0.000 0.944 7 S CB 2.597 65.707 63.200 -0.151 0.000 1.071 7 S HN 0.548 nan 8.310 nan 0.000 0.479 8 P HA 0.385 nan 4.420 nan 0.000 0.274 8 P C -0.352 176.859 177.300 -0.149 0.000 1.246 8 P CA -0.388 62.637 63.100 -0.126 0.000 0.795 8 P CB 1.124 32.757 31.700 -0.112 0.000 1.006 9 A N -0.020 122.712 122.820 -0.146 0.000 2.508 9 A HA 0.336 4.655 4.320 -0.002 0.000 0.250 9 A C 0.702 178.182 177.584 -0.173 0.000 1.208 9 A CA 0.295 52.239 52.037 -0.156 0.000 0.960 9 A CB -0.216 18.708 19.000 -0.127 0.000 1.099 9 A HN 0.645 nan 8.150 nan 0.000 0.542 10 S N -2.970 112.631 115.700 -0.165 0.000 2.661 10 S HA 0.579 5.048 4.470 -0.002 0.000 0.285 10 S C 0.741 175.248 174.600 -0.156 0.000 1.138 10 S CA 0.136 58.243 58.200 -0.155 0.000 0.855 10 S CB 0.937 64.082 63.200 -0.092 0.000 1.136 10 S HN 1.824 nan 8.310 nan 0.000 0.484 11 G N 0.331 109.057 108.800 -0.123 0.000 2.321 11 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.287 11 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.287 11 G C -0.157 174.669 174.900 -0.123 0.000 1.018 11 G CA 0.694 45.741 45.100 -0.088 0.000 0.855 11 G HN 0.830 nan 8.290 nan 0.000 0.507 12 L N 0.088 121.157 121.223 -0.257 0.000 2.418 12 L HA 0.566 4.905 4.340 -0.002 0.000 0.265 12 L C 0.776 177.612 176.870 -0.057 0.000 1.143 12 L CA -0.419 54.223 54.840 -0.329 0.000 0.809 12 L CB 1.423 42.960 42.059 -0.869 0.000 1.124 12 L HN 0.153 nan 8.230 nan 0.000 0.456 13 S N -0.190 115.552 115.700 0.071 0.000 2.578 13 S HA 0.199 4.668 4.470 -0.002 0.000 0.301 13 S C -0.814 173.978 174.600 0.320 0.000 1.091 13 S CA -0.724 57.602 58.200 0.210 0.000 1.032 13 S CB 1.696 64.958 63.200 0.103 0.000 1.064 13 S HN 0.634 nan 8.310 nan 0.000 0.508 14 D N 0.589 121.154 120.400 0.275 0.000 2.493 14 D HA 0.379 5.018 4.640 -0.002 0.000 0.240 14 D C 1.278 177.666 176.300 0.147 0.000 1.142 14 D CA 1.755 55.872 54.000 0.195 0.000 0.872 14 D CB 0.108 40.953 40.800 0.076 0.000 1.173 14 D HN 0.770 nan 8.370 nan 0.000 0.467 15 G N 2.684 111.570 108.800 0.143 0.000 2.179 15 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 15 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 15 G C 0.336 175.286 174.900 0.084 0.000 0.977 15 G CA 0.480 45.637 45.100 0.095 0.000 0.641 15 G HN 0.742 nan 8.290 nan 0.000 0.533 16 Q N 0.752 120.613 119.800 0.101 0.000 2.352 16 Q HA 0.547 4.886 4.340 -0.002 0.000 0.260 16 Q C 0.420 176.443 176.000 0.038 0.000 0.976 16 Q CA 0.309 56.145 55.803 0.054 0.000 0.881 16 Q CB 0.666 29.423 28.738 0.033 0.000 1.235 16 Q HN 0.333 nan 8.270 nan 0.000 0.419 17 S N 2.863 118.573 115.700 0.016 0.000 2.525 17 S HA 0.563 5.032 4.470 -0.002 0.000 0.278 17 S C -0.655 173.931 174.600 -0.023 0.000 1.234 17 S CA -0.575 57.630 58.200 0.008 0.000 1.058 17 S CB 0.670 63.876 63.200 0.009 0.000 0.983 17 S HN 0.519 nan 8.310 nan 0.000 0.495 18 V N 2.322 122.214 119.914 -0.037 0.000 3.074 18 V HA 0.824 4.943 4.120 -0.002 0.000 0.314 18 V C -0.401 175.627 176.094 -0.110 0.000 1.117 18 V CA -0.896 61.357 62.300 -0.079 0.000 1.014 18 V CB 1.710 33.477 31.823 -0.095 0.000 1.057 18 V HN 0.767 nan 8.190 nan 0.000 0.438 19 S N 1.253 116.863 115.700 -0.150 0.000 2.480 19 S HA 0.746 5.215 4.470 -0.002 0.000 0.286 19 S C -0.362 174.052 174.600 -0.309 0.000 1.180 19 S CA -0.561 57.514 58.200 -0.208 0.000 1.075 19 S CB 1.375 64.470 63.200 -0.175 0.000 0.996 19 S HN 0.811 nan 8.310 nan 0.000 0.487 20 V N 2.769 122.393 119.914 -0.483 0.000 2.459 20 V HA 0.600 4.719 4.120 -0.002 0.000 0.295 20 V C -0.107 175.627 176.094 -0.600 0.000 1.029 20 V CA -0.434 61.499 62.300 -0.612 0.000 0.874 20 V CB 1.706 32.953 31.823 -0.960 0.000 0.985 20 V HN 0.907 nan 8.190 nan 0.000 0.438 21 S N 3.074 118.543 115.700 -0.386 0.000 2.557 21 S HA 0.748 5.217 4.470 -0.002 0.000 0.291 21 S C -0.761 173.780 174.600 -0.098 0.000 1.116 21 S CA -0.526 57.523 58.200 -0.251 0.000 0.992 21 S CB 2.025 65.115 63.200 -0.183 0.000 1.028 21 S HN 0.442 nan 8.310 nan 0.000 0.484 22 V N 2.168 122.048 119.914 -0.057 0.000 2.680 22 V HA 0.856 4.975 4.120 -0.002 0.000 0.309 22 V C -0.230 175.874 176.094 0.017 0.000 1.052 22 V CA -0.449 61.872 62.300 0.035 0.000 0.908 22 V CB 2.063 33.920 31.823 0.058 0.000 1.001 22 V HN 0.805 nan 8.190 nan 0.000 0.431 23 S N 1.916 117.627 115.700 0.018 0.000 2.541 23 S HA 0.663 5.132 4.470 -0.002 0.000 0.271 23 S C 0.428 175.036 174.600 0.013 0.000 1.133 23 S CA 0.489 58.698 58.200 0.015 0.000 0.876 23 S CB 1.614 64.817 63.200 0.006 0.000 1.105 23 S HN 2.155 nan 8.310 nan 0.000 0.470 24 G N 1.686 110.498 108.800 0.020 0.000 2.153 24 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.252 24 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.252 24 G C 0.740 175.652 174.900 0.020 0.000 0.994 24 G CA 0.706 45.819 45.100 0.021 0.000 0.698 24 G HN 1.243 nan 8.290 nan 0.000 0.521 25 A N 0.477 123.305 122.820 0.012 0.000 1.974 25 A HA 0.590 4.909 4.320 -0.002 0.000 0.219 25 A C 2.540 180.195 177.584 0.118 0.000 1.479 25 A CA 1.260 53.305 52.037 0.014 0.000 0.615 25 A CB -1.131 17.755 19.000 -0.189 0.000 1.130 25 A HN 1.951 nan 8.150 nan 0.000 0.497 26 G N 0.858 109.692 108.800 0.057 0.000 2.306 26 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.238 26 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.238 26 G C 0.137 175.030 174.900 -0.011 0.000 0.692 26 G CA 1.104 46.219 45.100 0.026 0.000 1.064 26 G HN 0.634 nan 8.290 nan 0.000 0.519 27 E N -1.200 118.992 120.200 -0.014 0.000 2.378 27 E HA 0.436 4.785 4.350 -0.002 0.000 0.265 27 E C -0.574 175.874 176.600 -0.254 0.000 0.932 27 E CA -0.736 55.569 56.400 -0.158 0.000 0.795 27 E CB 1.551 31.093 29.700 -0.263 0.000 1.296 27 E HN 0.059 nan 8.360 nan 0.000 0.438 28 T N 1.259 115.555 114.554 -0.430 0.000 2.795 28 T HA 0.430 4.779 4.350 -0.002 0.000 0.282 28 T C -1.215 172.918 174.700 -0.946 0.000 0.980 28 T CA -0.212 61.547 62.100 -0.568 0.000 1.012 28 T CB 0.128 68.710 68.868 -0.477 0.000 0.936 28 T HN 0.218 nan 8.240 nan 0.000 0.457 29 Y N 1.063 120.708 120.300 -1.092 0.000 2.630 29 Y HA 0.622 5.171 4.550 -0.001 0.000 0.337 29 Y C -0.675 174.431 175.900 -1.325 0.000 1.051 29 Y CA -1.069 56.367 58.100 -1.107 0.000 1.121 29 Y CB 1.517 39.249 38.460 -1.214 0.000 1.299 29 Y HN 0.553 nan 8.280 nan 0.000 0.498 30 Y N 1.303 121.517 120.300 -0.143 0.000 2.524 30 Y HA 0.685 5.233 4.550 -0.003 0.000 0.344 30 Y C -0.647 175.362 175.900 0.181 0.000 1.012 30 Y CA -1.145 56.956 58.100 0.003 0.000 1.068 30 Y CB 2.140 40.588 38.460 -0.019 0.000 1.249 30 Y HN 0.398 nan 8.280 nan 0.000 0.468 31 I N 1.466 122.262 120.570 0.378 0.000 2.722 31 I HA 0.903 5.072 4.170 -0.002 0.000 0.295 31 I C -1.599 174.664 176.117 0.244 0.000 1.161 31 I CA -0.538 60.968 61.300 0.344 0.000 1.032 31 I CB 1.636 39.939 38.000 0.506 0.000 1.244 31 I HN 0.768 nan 8.210 nan 0.000 0.421 32 A N 5.628 128.565 122.820 0.195 0.000 2.608 32 A HA 0.454 4.772 4.320 -0.002 0.000 0.292 32 A C -1.715 175.942 177.584 0.123 0.000 1.066 32 A CA -0.596 51.521 52.037 0.133 0.000 0.676 32 A CB 1.743 20.802 19.000 0.099 0.000 1.277 32 A HN 0.695 nan 8.150 nan 0.000 0.413 33 Q N 0.561 120.392 119.800 0.050 0.000 2.322 33 Q HA 0.555 4.894 4.340 -0.002 0.000 0.256 33 Q C -1.041 174.988 176.000 0.048 0.000 0.960 33 Q CA -0.226 55.604 55.803 0.045 0.000 0.934 33 Q CB 0.499 29.201 28.738 -0.059 0.000 1.200 33 Q HN 0.800 nan 8.270 nan 0.000 0.435 34 c N 2.463 121.163 118.600 0.166 0.000 3.080 34 c HA 0.963 5.532 4.570 -0.002 0.000 0.307 34 c C -0.697 173.538 174.090 0.241 0.000 1.311 34 c CA -0.846 55.614 56.329 0.218 0.000 1.533 34 c CB 1.545 44.162 42.510 0.179 0.000 1.970 34 c HN 0.912 nan 8.230 nan 0.000 0.467 35 A N 2.321 125.275 122.820 0.224 0.000 2.374 35 A HA 0.880 5.198 4.320 -0.002 0.000 0.305 35 A C -2.963 174.674 177.584 0.089 0.000 1.053 35 A CA -1.234 50.887 52.037 0.140 0.000 0.726 35 A CB 1.120 20.182 19.000 0.102 0.000 1.229 35 A HN 0.676 nan 8.150 nan 0.000 0.431 36 P HA 0.287 nan 4.420 nan 0.000 0.282 36 P C 0.166 177.480 177.300 0.023 0.000 1.262 36 P CA -0.002 63.120 63.100 0.036 0.000 0.773 36 P CB 1.239 32.947 31.700 0.013 0.000 0.879 37 V N -0.184 119.742 119.914 0.021 0.000 3.172 37 V HA 0.635 4.754 4.120 -0.002 0.000 0.343 37 V C 0.810 176.906 176.094 0.005 0.000 1.429 37 V CA 0.224 62.529 62.300 0.008 0.000 1.149 37 V CB 0.067 31.890 31.823 -0.000 0.000 1.106 37 V HN 0.692 nan 8.190 nan 0.000 0.526 38 G N -1.065 107.739 108.800 0.008 0.000 4.112 38 G HA2 0.507 4.466 3.960 -0.002 0.000 0.223 38 G HA3 0.507 4.466 3.960 -0.002 0.000 0.223 38 G C 0.744 175.649 174.900 0.008 0.000 0.883 38 G CA 0.457 45.561 45.100 0.006 0.000 1.195 38 G HN 1.558 nan 8.290 nan 0.000 0.730 39 G N -0.864 107.942 108.800 0.011 0.000 2.259 39 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 39 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 39 G C 0.177 175.088 174.900 0.018 0.000 1.001 39 G CA 0.565 45.672 45.100 0.012 0.000 0.627 39 G HN 0.830 nan 8.290 nan 0.000 0.501 40 Q N 0.266 120.079 119.800 0.022 0.000 2.416 40 Q HA 0.510 4.849 4.340 -0.002 0.000 0.279 40 Q C -1.438 174.588 176.000 0.042 0.000 1.101 40 Q CA -1.015 54.807 55.803 0.031 0.000 0.830 40 Q CB 1.677 30.431 28.738 0.027 0.000 1.402 40 Q HN 0.264 nan 8.270 nan 0.000 0.445 41 D N 0.808 121.243 120.400 0.058 0.000 2.255 41 D HA 0.368 5.007 4.640 -0.002 0.000 0.249 41 D C -0.920 175.433 176.300 0.088 0.000 1.078 41 D CA -0.067 53.982 54.000 0.081 0.000 0.896 41 D CB 1.398 42.261 40.800 0.106 0.000 1.194 41 D HN 0.521 nan 8.370 nan 0.000 0.429 42 A N 2.004 124.891 122.820 0.112 0.000 2.256 42 A HA 0.490 4.809 4.320 -0.002 0.000 0.317 42 A C -0.210 177.522 177.584 0.247 0.000 1.318 42 A CA -0.612 51.509 52.037 0.139 0.000 0.894 42 A CB 0.205 19.265 19.000 0.100 0.000 1.165 42 A HN 0.616 nan 8.150 nan 0.000 0.525 43 c N 1.528 120.252 118.600 0.207 0.000 2.401 43 c HA 0.518 5.087 4.570 -0.002 0.000 0.356 43 c C 0.645 174.790 174.090 0.092 0.000 1.192 43 c CA -0.852 55.570 56.329 0.154 0.000 2.028 43 c CB 1.256 43.814 42.510 0.081 0.000 2.344 43 c HN 0.902 nan 8.230 nan 0.000 0.525 44 N N 2.533 121.063 118.700 -0.283 0.000 2.401 44 N HA 0.192 4.931 4.740 -0.002 0.000 0.255 44 N C -1.146 174.304 175.510 -0.100 0.000 1.110 44 N CA -1.840 50.992 53.050 -0.363 0.000 0.949 44 N CB 0.879 38.907 38.487 -0.765 0.000 1.110 44 N HN 0.419 nan 8.380 nan 0.000 0.490 45 P HA -0.042 nan 4.420 nan 0.000 0.226 45 P C 0.556 177.860 177.300 0.007 0.000 1.153 45 P CA 0.589 63.697 63.100 0.012 0.000 0.777 45 P CB 0.253 31.973 31.700 0.033 0.000 0.794 46 A N 0.258 123.077 122.820 -0.003 0.000 2.119 46 A HA -0.008 4.310 4.320 -0.002 0.000 0.216 46 A C 1.930 179.516 177.584 0.002 0.000 1.152 46 A CA 1.789 53.829 52.037 0.005 0.000 0.708 46 A CB -1.145 17.861 19.000 0.010 0.000 0.805 46 A HN 0.374 nan 8.150 nan 0.000 0.460 47 T N -4.053 110.493 114.554 -0.013 0.000 3.003 47 T HA 0.557 4.906 4.350 -0.002 0.000 0.261 47 T C 0.718 175.438 174.700 0.033 0.000 1.003 47 T CA 0.429 62.534 62.100 0.008 0.000 0.917 47 T CB -0.204 68.661 68.868 -0.005 0.000 1.084 47 T HN 0.554 nan 8.240 nan 0.000 0.522 48 A N 1.409 124.245 122.820 0.028 0.000 2.524 48 A HA 0.582 4.901 4.320 -0.002 0.000 0.250 48 A C 0.481 178.117 177.584 0.085 0.000 1.078 48 A CA 0.205 52.281 52.037 0.065 0.000 0.761 48 A CB -0.111 18.920 19.000 0.052 0.000 1.012 48 A HN 0.433 nan 8.150 nan 0.000 0.500 49 T N 0.498 115.127 114.554 0.125 0.000 2.626 49 T HA 0.692 5.041 4.350 -0.002 0.000 0.299 49 T C -0.304 174.479 174.700 0.139 0.000 1.181 49 T CA 0.199 62.362 62.100 0.106 0.000 1.053 49 T CB 0.960 69.846 68.868 0.030 0.000 1.566 49 T HN 1.535 nan 8.240 nan 0.000 0.486 50 S N 0.334 116.045 115.700 0.018 0.000 2.671 50 S HA 0.966 5.435 4.470 -0.002 0.000 0.299 50 S C -1.240 173.288 174.600 -0.120 0.000 1.116 50 S CA -0.777 57.322 58.200 -0.169 0.000 0.912 50 S CB 1.672 64.683 63.200 -0.315 0.000 1.130 50 S HN 1.037 nan 8.310 nan 0.000 0.501 51 F N -1.813 117.930 119.950 -0.345 0.000 2.693 51 F HA 0.784 5.311 4.527 0.000 0.000 0.309 51 F C -0.710 175.003 175.800 -0.146 0.000 1.129 51 F CA -0.803 57.020 58.000 -0.295 0.000 0.948 51 F CB 1.152 39.901 39.000 -0.419 0.000 1.315 51 F HN 0.797 nan 8.300 nan 0.000 0.447 52 T N -1.019 113.592 114.554 0.095 0.000 2.918 52 T HA 0.736 5.085 4.350 -0.002 0.000 0.286 52 T C -0.261 174.568 174.700 0.215 0.000 1.026 52 T CA -0.220 61.904 62.100 0.040 0.000 1.031 52 T CB 1.579 70.446 68.868 -0.002 0.000 1.046 52 T HN 1.035 nan 8.240 nan 0.000 0.479 53 T N -0.173 114.492 114.554 0.184 0.000 2.927 53 T HA 0.603 4.952 4.350 -0.002 0.000 0.281 53 T C -0.187 174.588 174.700 0.125 0.000 0.998 53 T CA -0.793 61.435 62.100 0.215 0.000 1.019 53 T CB 0.972 69.986 68.868 0.243 0.000 1.061 53 T HN 0.828 nan 8.240 nan 0.000 0.518 54 D N 0.298 120.763 120.400 0.109 0.000 2.511 54 D HA 0.480 5.119 4.640 -0.002 0.000 0.276 54 D C 1.666 178.002 176.300 0.060 0.000 1.220 54 D CA -0.430 53.613 54.000 0.071 0.000 1.077 54 D CB -0.128 40.708 40.800 0.061 0.000 1.126 54 D HN 0.606 nan 8.370 nan 0.000 0.583 55 A N -0.623 122.223 122.820 0.043 0.000 2.024 55 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 55 A C 1.970 179.577 177.584 0.038 0.000 1.164 55 A CA 1.532 53.590 52.037 0.036 0.000 0.643 55 A CB -0.816 18.200 19.000 0.026 0.000 0.806 55 A HN 0.399 nan 8.150 nan 0.000 0.451 56 S N -1.506 114.219 115.700 0.041 0.000 2.605 56 S HA 0.374 4.843 4.470 -0.002 0.000 0.217 56 S C 1.229 175.858 174.600 0.048 0.000 0.958 56 S CA 0.637 58.860 58.200 0.038 0.000 0.919 56 S CB -0.127 63.091 63.200 0.031 0.000 0.780 56 S HN 1.562 nan 8.310 nan 0.000 0.507 57 G N 1.378 110.218 108.800 0.066 0.000 2.176 57 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.252 57 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.252 57 G C 0.008 174.957 174.900 0.081 0.000 1.024 57 G CA 0.184 45.335 45.100 0.086 0.000 0.755 57 G HN 0.822 nan 8.290 nan 0.000 0.507 58 A N -0.982 121.889 122.820 0.086 0.000 2.354 58 A HA 1.170 5.489 4.320 -0.002 0.000 0.321 58 A C 0.211 177.869 177.584 0.124 0.000 1.125 58 A CA 0.154 52.239 52.037 0.080 0.000 0.799 58 A CB 1.976 21.003 19.000 0.046 0.000 1.293 58 A HN 2.270 nan 8.150 nan 0.000 0.452 59 A N -0.104 122.783 122.820 0.111 0.000 2.597 59 A HA 0.828 5.147 4.320 -0.002 0.000 0.292 59 A C -0.676 176.915 177.584 0.011 0.000 1.057 59 A CA 0.178 52.299 52.037 0.141 0.000 0.674 59 A CB 1.038 20.243 19.000 0.342 0.000 1.278 59 A HN 2.050 nan 8.150 nan 0.000 0.416 60 S N -0.271 115.453 115.700 0.040 0.000 2.535 60 S HA 0.907 5.376 4.470 -0.002 0.000 0.272 60 S C -1.406 173.196 174.600 0.005 0.000 1.149 60 S CA -0.189 57.920 58.200 -0.150 0.000 0.888 60 S CB 0.811 63.943 63.200 -0.114 0.000 1.110 60 S HN 1.914 nan 8.310 nan 0.000 0.463 61 F N -0.216 119.650 119.950 -0.140 0.000 2.858 61 F HA 0.757 5.283 4.527 -0.002 0.000 0.319 61 F C -0.328 175.419 175.800 -0.087 0.000 1.166 61 F CA -1.018 56.922 58.000 -0.100 0.000 0.899 61 F CB 0.460 39.395 39.000 -0.107 0.000 1.332 61 F HN 0.387 nan 8.300 nan 0.000 0.461 62 S N -0.274 115.495 115.700 0.114 0.000 2.690 62 S HA 0.872 5.341 4.470 -0.002 0.000 0.285 62 S C -1.108 173.577 174.600 0.142 0.000 1.135 62 S CA -0.649 57.572 58.200 0.036 0.000 1.020 62 S CB 1.812 65.034 63.200 0.037 0.000 1.159 62 S HN 0.563 nan 8.310 nan 0.000 0.534 63 V N 1.946 121.901 119.914 0.068 0.000 2.612 63 V HA 0.420 4.539 4.120 -0.002 0.000 0.301 63 V C -0.490 175.647 176.094 0.072 0.000 1.059 63 V CA -0.807 61.529 62.300 0.061 0.000 0.886 63 V CB 1.497 33.352 31.823 0.053 0.000 1.007 63 V HN 0.720 nan 8.190 nan 0.000 0.426 64 V N 2.978 122.955 119.914 0.106 0.000 2.716 64 V HA 0.793 4.911 4.120 -0.002 0.000 0.304 64 V C -0.279 175.954 176.094 0.231 0.000 1.053 64 V CA -0.724 61.686 62.300 0.183 0.000 0.984 64 V CB 1.746 33.721 31.823 0.254 0.000 1.021 64 V HN 0.761 nan 8.190 nan 0.000 0.467 65 R N 2.150 122.777 120.500 0.210 0.000 2.534 65 R HA 0.435 4.774 4.340 -0.002 0.000 0.301 65 R C 0.623 176.838 176.300 -0.142 0.000 0.961 65 R CA -0.680 55.489 56.100 0.114 0.000 0.871 65 R CB 1.763 32.133 30.300 0.116 0.000 1.170 65 R HN 0.951 nan 8.270 nan 0.000 0.446 66 K N 0.792 120.953 120.400 -0.397 0.000 2.097 66 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 66 K C 0.110 176.414 176.600 -0.494 0.000 1.050 66 K CA 1.147 56.817 56.287 -1.029 0.000 0.938 66 K CB 0.332 32.508 32.500 -0.541 0.000 0.718 66 K HN 0.641 nan 8.250 nan 0.000 0.442 67 S N -1.319 114.271 115.700 -0.184 0.000 2.556 67 S HA 0.533 5.002 4.470 -0.002 0.000 0.271 67 S C -1.119 173.500 174.600 0.032 0.000 1.135 67 S CA -0.987 57.125 58.200 -0.147 0.000 0.858 67 S CB 1.421 64.529 63.200 -0.153 0.000 1.114 67 S HN 0.302 nan 8.310 nan 0.000 0.468 68 Y N -2.125 118.136 120.300 -0.066 0.000 2.702 68 Y HA 0.691 5.240 4.550 -0.002 0.000 0.336 68 Y C -0.717 175.171 175.900 -0.019 0.000 1.203 68 Y CA -0.861 57.220 58.100 -0.032 0.000 1.072 68 Y CB 0.405 38.855 38.460 -0.017 0.000 1.327 68 Y HN 0.813 nan 8.280 nan 0.000 0.456 69 T N 0.285 114.941 114.554 0.170 0.000 2.761 69 T HA 0.670 5.019 4.350 -0.002 0.000 0.296 69 T C 0.284 175.128 174.700 0.241 0.000 0.934 69 T CA 0.134 62.294 62.100 0.100 0.000 1.091 69 T CB 0.521 69.434 68.868 0.076 0.000 0.896 69 T HN 1.194 nan 8.240 nan 0.000 0.515 70 G N 1.704 110.596 108.800 0.154 0.000 2.441 70 G HA2 0.619 4.578 3.960 -0.002 0.000 0.334 70 G HA3 0.619 4.578 3.960 -0.002 0.000 0.334 70 G C -0.950 174.032 174.900 0.137 0.000 1.161 70 G CA -0.841 44.412 45.100 0.256 0.000 0.935 70 G HN 0.778 nan 8.290 nan 0.000 0.488 71 S N -0.933 114.848 115.700 0.134 0.000 2.569 71 S HA 0.708 5.177 4.470 -0.002 0.000 0.280 71 S C 0.346 174.988 174.600 0.070 0.000 1.111 71 S CA -0.696 57.551 58.200 0.078 0.000 0.887 71 S CB 1.876 65.111 63.200 0.059 0.000 1.095 71 S HN 1.007 nan 8.310 nan 0.000 0.476 72 T N 0.255 114.837 114.554 0.046 0.000 2.770 72 T HA 0.320 4.669 4.350 -0.002 0.000 0.281 72 T C -2.051 172.664 174.700 0.026 0.000 0.981 72 T CA -1.407 60.716 62.100 0.038 0.000 0.955 72 T CB -0.374 68.510 68.868 0.026 0.000 1.060 72 T HN 0.230 nan 8.240 nan 0.000 0.531 73 P HA -0.094 nan 4.420 nan 0.000 0.216 73 P C 0.999 178.288 177.300 -0.018 0.000 1.150 73 P CA 1.112 64.209 63.100 -0.006 0.000 0.843 73 P CB -0.132 31.558 31.700 -0.016 0.000 0.787 74 E N -1.577 118.616 120.200 -0.011 0.000 2.482 74 E HA 0.159 4.508 4.350 -0.002 0.000 0.196 74 E C 1.387 177.982 176.600 -0.008 0.000 1.047 74 E CA 0.695 57.086 56.400 -0.015 0.000 0.869 74 E CB -0.588 29.106 29.700 -0.010 0.000 0.836 74 E HN 0.226 nan 8.360 nan 0.000 0.520 75 G N 1.535 110.336 108.800 0.002 0.000 2.179 75 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 75 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 75 G C 0.472 175.380 174.900 0.013 0.000 0.990 75 G CA 0.130 45.234 45.100 0.008 0.000 0.646 75 G HN 0.400 nan 8.290 nan 0.000 0.517 76 T N 0.739 115.301 114.554 0.013 0.000 2.794 76 T HA 0.613 4.962 4.350 -0.002 0.000 0.296 76 T C -1.976 172.737 174.700 0.022 0.000 0.949 76 T CA -1.351 60.758 62.100 0.014 0.000 1.101 76 T CB 2.188 71.062 68.868 0.010 0.000 0.905 76 T HN 0.200 nan 8.240 nan 0.000 0.516 77 P HA 0.131 nan 4.420 nan 0.000 0.276 77 P C 0.361 177.672 177.300 0.019 0.000 1.235 77 P CA -0.453 62.663 63.100 0.026 0.000 0.772 77 P CB 1.552 33.265 31.700 0.022 0.000 0.871 78 V N 2.228 122.154 119.914 0.020 0.000 3.427 78 V HA 0.427 4.546 4.120 -0.002 0.000 0.305 78 V C 0.714 176.805 176.094 -0.006 0.000 1.412 78 V CA 0.977 63.282 62.300 0.008 0.000 1.086 78 V CB -0.667 31.163 31.823 0.012 0.000 0.964 78 V HN 0.966 nan 8.190 nan 0.000 0.439 79 G N 1.159 109.957 108.800 -0.005 0.000 2.501 79 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.213 79 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.213 79 G C -0.117 174.758 174.900 -0.041 0.000 1.158 79 G CA 0.030 45.118 45.100 -0.020 0.000 1.079 79 G HN 1.603 nan 8.290 nan 0.000 0.586 80 S N -1.261 114.394 115.700 -0.076 0.000 2.568 80 S HA 0.829 5.298 4.470 -0.002 0.000 0.293 80 S C -0.807 173.664 174.600 -0.215 0.000 1.089 80 S CA -0.266 57.849 58.200 -0.140 0.000 0.945 80 S CB 2.408 65.544 63.200 -0.108 0.000 1.077 80 S HN 1.577 nan 8.310 nan 0.000 0.485 81 V N 1.604 121.278 119.914 -0.401 0.000 2.604 81 V HA 0.552 4.671 4.120 -0.002 0.000 0.305 81 V C -1.202 174.633 176.094 -0.431 0.000 1.043 81 V CA -0.568 61.467 62.300 -0.442 0.000 0.888 81 V CB 1.893 33.316 31.823 -0.667 0.000 0.995 81 V HN 1.040 nan 8.190 nan 0.000 0.429 82 D N 2.569 122.814 120.400 -0.259 0.000 2.453 82 D HA 0.276 4.915 4.640 -0.002 0.000 0.238 82 D C 0.625 176.827 176.300 -0.162 0.000 1.088 82 D CA -0.317 53.560 54.000 -0.205 0.000 0.854 82 D CB 1.452 42.171 40.800 -0.135 0.000 1.076 82 D HN 0.505 nan 8.370 nan 0.000 0.533 83 c N 3.298 121.780 118.600 -0.196 0.000 2.485 83 c HA 0.153 4.722 4.570 -0.002 0.000 0.283 83 c C 2.266 176.346 174.090 -0.016 0.000 1.478 83 c CA 0.628 56.900 56.329 -0.096 0.000 1.741 83 c CB -1.649 40.783 42.510 -0.131 0.000 1.675 83 c HN 0.740 nan 8.230 nan 0.000 0.573 84 A N 0.985 123.771 122.820 -0.056 0.000 2.067 84 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 84 A C 2.182 179.779 177.584 0.022 0.000 1.156 84 A CA 2.017 54.064 52.037 0.016 0.000 0.683 84 A CB -0.373 18.622 19.000 -0.009 0.000 0.808 84 A HN 0.632 nan 8.150 nan 0.000 0.455 85 T N -4.531 110.021 114.554 -0.003 0.000 2.989 85 T HA 0.565 4.914 4.350 -0.002 0.000 0.250 85 T C 0.857 175.559 174.700 0.003 0.000 0.981 85 T CA 0.596 62.696 62.100 -0.000 0.000 0.980 85 T CB -0.427 68.432 68.868 -0.015 0.000 1.133 85 T HN 0.553 nan 8.240 nan 0.000 0.489 86 A N 1.380 124.195 122.820 -0.009 0.000 2.322 86 A HA 0.802 5.120 4.320 -0.002 0.000 0.269 86 A C 0.585 178.193 177.584 0.039 0.000 1.094 86 A CA -0.237 51.801 52.037 0.001 0.000 0.807 86 A CB 0.030 19.013 19.000 -0.028 0.000 1.047 86 A HN 0.868 nan 8.150 nan 0.000 0.487 87 A N 1.462 124.309 122.820 0.044 0.000 2.666 87 A HA 0.473 4.791 4.320 -0.002 0.000 0.312 87 A C 0.119 177.760 177.584 0.095 0.000 1.471 87 A CA -0.279 51.797 52.037 0.064 0.000 1.134 87 A CB -1.141 17.882 19.000 0.039 0.000 1.129 87 A HN 0.787 nan 8.150 nan 0.000 0.539 88 c N 2.488 121.175 118.600 0.145 0.000 2.398 88 c HA 0.691 5.260 4.570 -0.002 0.000 0.364 88 c C 0.624 174.825 174.090 0.186 0.000 1.219 88 c CA -0.402 56.045 56.329 0.196 0.000 2.312 88 c CB 0.470 43.148 42.510 0.280 0.000 2.428 88 c HN 1.043 nan 8.230 nan 0.000 0.564 89 N N 0.349 119.168 118.700 0.197 0.000 2.732 89 N HA 0.622 5.361 4.740 -0.002 0.000 0.259 89 N C -1.836 173.806 175.510 0.221 0.000 1.402 89 N CA -0.802 52.367 53.050 0.197 0.000 0.829 89 N CB 0.833 39.450 38.487 0.216 0.000 1.495 89 N HN 0.591 nan 8.380 nan 0.000 0.511 90 L N 0.280 121.638 121.223 0.225 0.000 2.296 90 L HA 0.793 5.132 4.340 -0.002 0.000 0.286 90 L C -0.198 176.891 176.870 0.365 0.000 1.023 90 L CA -0.635 54.356 54.840 0.251 0.000 0.812 90 L CB 1.166 43.344 42.059 0.198 0.000 1.223 90 L HN 0.946 nan 8.230 nan 0.000 0.421 91 G N 2.644 111.610 108.800 0.277 0.000 2.571 91 G HA2 0.788 4.747 3.960 -0.002 0.000 0.304 91 G HA3 0.788 4.747 3.960 -0.002 0.000 0.304 91 G C -1.655 173.213 174.900 -0.052 0.000 1.314 91 G CA -0.334 44.822 45.100 0.093 0.000 0.975 91 G HN 0.769 nan 8.290 nan 0.000 0.485 92 A N -0.240 122.340 122.820 -0.400 0.000 2.498 92 A HA 1.067 5.386 4.320 -0.002 0.000 0.298 92 A C 0.107 177.569 177.584 -0.203 0.000 1.075 92 A CA -0.074 51.816 52.037 -0.245 0.000 0.714 92 A CB 2.001 20.783 19.000 -0.364 0.000 1.299 92 A HN 2.367 nan 8.150 nan 0.000 0.407 93 G N -0.118 108.715 108.800 0.054 0.000 2.315 93 G HA2 0.510 4.469 3.960 -0.002 0.000 0.294 93 G HA3 0.510 4.469 3.960 -0.002 0.000 0.294 93 G C -1.331 173.746 174.900 0.296 0.000 1.300 93 G CA -0.131 45.071 45.100 0.170 0.000 0.843 93 G HN 1.587 nan 8.290 nan 0.000 0.527 94 N N -2.944 115.884 118.700 0.213 0.000 3.316 94 N HA 0.492 5.231 4.740 -0.002 0.000 0.300 94 N C 1.335 176.862 175.510 0.028 0.000 1.567 94 N CA 0.063 53.171 53.050 0.096 0.000 0.821 94 N CB 1.324 39.709 38.487 -0.170 0.000 1.748 94 N HN 0.848 nan 8.380 nan 0.000 0.603 95 S N -1.563 114.130 115.700 -0.013 0.000 2.442 95 S HA -0.028 4.441 4.470 -0.002 0.000 0.236 95 S C 1.606 176.199 174.600 -0.012 0.000 1.007 95 S CA 1.129 59.318 58.200 -0.019 0.000 0.965 95 S CB -0.784 62.395 63.200 -0.034 0.000 0.773 95 S HN 0.730 nan 8.310 nan 0.000 0.504 96 G N 0.076 108.864 108.800 -0.021 0.000 2.719 96 G HA2 0.457 4.416 3.960 -0.002 0.000 0.211 96 G HA3 0.457 4.416 3.960 -0.002 0.000 0.211 96 G C -0.052 174.872 174.900 0.039 0.000 1.140 96 G CA 0.264 45.364 45.100 -0.001 0.000 0.790 96 G HN 0.524 nan 8.290 nan 0.000 0.529 97 L N -0.071 121.200 121.223 0.080 0.000 2.549 97 L HA 0.508 4.847 4.340 -0.002 0.000 0.259 97 L C -2.390 174.548 176.870 0.112 0.000 0.934 97 L CA -0.900 54.005 54.840 0.109 0.000 0.865 97 L CB 2.579 44.734 42.059 0.161 0.000 1.352 97 L HN -0.134 nan 8.230 nan 0.000 0.410 98 D N 4.257 124.684 120.400 0.045 0.000 2.329 98 D HA 0.316 4.955 4.640 -0.002 0.000 0.232 98 D C 0.787 177.046 176.300 -0.070 0.000 1.088 98 D CA -0.158 53.835 54.000 -0.012 0.000 0.835 98 D CB 1.365 42.158 40.800 -0.012 0.000 1.078 98 D HN 0.714 nan 8.370 nan 0.000 0.495 99 L N 2.881 123.997 121.223 -0.178 0.000 2.478 99 L HA 0.222 4.561 4.340 -0.002 0.000 0.223 99 L C 1.469 178.206 176.870 -0.222 0.000 1.140 99 L CA 0.442 55.123 54.840 -0.265 0.000 0.842 99 L CB -0.552 41.204 42.059 -0.504 0.000 0.953 99 L HN 0.645 nan 8.230 nan 0.000 0.452 100 G N -0.929 107.717 108.800 -0.257 0.000 2.384 100 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.668 100 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.668 100 G C -1.136 173.647 174.900 -0.195 0.000 1.280 100 G CA -0.945 44.099 45.100 -0.094 0.000 0.992 100 G HN 0.139 nan 8.290 nan 0.000 0.512 101 H N -1.409 117.823 119.070 0.270 0.000 2.717 101 H HA 0.621 5.176 4.556 -0.002 0.000 0.366 101 H C -1.029 174.427 175.328 0.214 0.000 1.132 101 H CA -0.494 55.715 56.048 0.269 0.000 1.180 101 H CB 2.225 32.078 29.762 0.151 0.000 1.678 101 H HN 0.505 nan 8.280 nan 0.000 0.537 102 V N 1.827 121.908 119.914 0.278 0.000 2.443 102 V HA 0.356 4.475 4.120 -0.002 0.000 0.293 102 V C 0.399 176.544 176.094 0.085 0.000 1.021 102 V CA -0.909 61.438 62.300 0.078 0.000 0.848 102 V CB 1.279 33.025 31.823 -0.128 0.000 0.998 102 V HN 0.945 nan 8.190 nan 0.000 0.424 103 A N 6.408 129.267 122.820 0.064 0.000 2.511 103 A HA 0.620 4.939 4.320 -0.002 0.000 0.242 103 A C -0.345 177.256 177.584 0.028 0.000 1.069 103 A CA 0.144 52.217 52.037 0.060 0.000 0.763 103 A CB 0.035 19.060 19.000 0.042 0.000 1.001 103 A HN 0.807 nan 8.150 nan 0.000 0.498 104 L N 2.292 123.550 121.223 0.059 0.000 2.329 104 L HA 0.618 4.957 4.340 -0.002 0.000 0.279 104 L C 0.284 177.167 176.870 0.023 0.000 1.014 104 L CA -0.532 54.309 54.840 0.002 0.000 0.814 104 L CB 2.180 44.281 42.059 0.070 0.000 1.257 104 L HN 0.834 nan 8.230 nan 0.000 0.424 105 T N -1.317 113.169 114.554 -0.114 0.000 2.848 105 T HA 0.670 5.019 4.350 -0.002 0.000 0.285 105 T C -0.535 174.052 174.700 -0.188 0.000 0.995 105 T CA -0.553 61.530 62.100 -0.029 0.000 0.970 105 T CB 1.254 70.114 68.868 -0.013 0.000 0.976 105 T HN 0.111 nan 8.240 nan 0.000 0.441 106 F N 0.000 119.962 119.950 0.019 0.000 2.286 106 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 106 F CA 0.000 58.011 58.000 0.018 0.000 1.383 106 F CB 0.000 39.016 39.000 0.027 0.000 1.145 106 F HN 0.000 nan 8.300 nan 0.000 0.574