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 1hnx_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.677 123.247 120.570 0.000 0.000 2.328 4 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 4 I C 0.147 176.264 176.117 0.000 0.000 1.012 4 I CA -0.643 60.656 61.300 -0.000 0.000 1.195 4 I CB 1.136 39.136 38.000 -0.001 0.000 1.350 4 I HN 0.316 nan 8.210 nan 0.000 0.464 5 R N 8.197 128.697 120.500 0.001 0.000 2.235 5 R HA 0.445 4.785 4.340 -0.000 0.000 0.338 5 R C -0.594 175.706 176.300 0.001 0.000 1.087 5 R CA -0.432 55.669 56.100 0.001 0.000 0.948 5 R CB 0.252 30.553 30.300 0.002 0.000 1.099 5 R HN 0.583 nan 8.270 nan 0.000 0.483 6 I N 2.218 122.788 120.570 0.001 0.000 2.499 6 I HA 0.363 4.533 4.170 -0.000 0.000 0.296 6 I C 0.006 176.124 176.117 0.002 0.000 0.992 6 I CA -0.610 60.689 61.300 -0.000 0.000 1.297 6 I CB 1.302 39.301 38.000 -0.001 0.000 1.410 6 I HN 0.388 nan 8.210 nan 0.000 0.507 7 K N 5.968 126.369 120.400 0.001 0.000 2.740 7 K HA 0.476 4.796 4.320 -0.000 0.000 0.246 7 K C -1.579 175.022 176.600 0.002 0.000 1.021 7 K CA -0.436 55.853 56.287 0.005 0.000 1.021 7 K CB 1.204 33.708 32.500 0.006 0.000 1.233 7 K HN 0.614 nan 8.250 nan 0.000 0.497 8 L N 4.807 126.033 121.223 0.004 0.000 2.326 8 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 8 L C 0.131 177.007 176.870 0.011 0.000 1.092 8 L CA -0.414 54.426 54.840 -0.000 0.000 0.810 8 L CB 0.848 42.907 42.059 -0.001 0.000 1.153 8 L HN 0.531 nan 8.230 nan 0.000 0.439 9 R N 2.159 122.655 120.500 -0.007 0.000 2.500 9 R HA 0.770 5.110 4.340 -0.000 0.000 0.299 9 R C -0.716 175.556 176.300 -0.047 0.000 1.038 9 R CA -0.660 55.442 56.100 0.003 0.000 0.903 9 R CB 1.533 31.827 30.300 -0.010 0.000 1.177 9 R HN 0.643 nan 8.270 nan 0.000 0.455 10 G N 0.988 109.801 108.800 0.021 0.000 2.798 10 G HA2 0.470 4.430 3.960 -0.000 0.000 0.286 10 G HA3 0.470 4.430 3.960 -0.000 0.000 0.286 10 G C -0.629 174.402 174.900 0.218 0.000 1.389 10 G CA -0.947 44.137 45.100 -0.027 0.000 0.894 10 G HN 0.492 nan 8.290 nan 0.000 0.488 11 F N -1.156 118.881 119.950 0.145 0.000 2.505 11 F HA 0.209 4.736 4.527 -0.000 0.000 0.289 11 F C 1.053 177.001 175.800 0.246 0.000 1.101 11 F CA -0.258 57.866 58.000 0.207 0.000 1.446 11 F CB 0.930 39.999 39.000 0.115 0.000 1.123 11 F HN 0.198 nan 8.300 nan 0.000 0.564 12 D N 1.006 121.578 120.400 0.287 0.000 2.313 12 D HA -0.044 4.596 4.640 -0.000 0.000 0.239 12 D C 0.870 177.123 176.300 -0.079 0.000 1.142 12 D CA -0.142 53.928 54.000 0.116 0.000 0.847 12 D CB 0.592 41.423 40.800 0.051 0.000 1.082 12 D HN 0.361 nan 8.370 nan 0.000 0.480 13 H N 3.349 122.252 119.070 -0.279 0.000 2.567 13 H HA 0.015 4.571 4.556 -0.000 0.000 0.281 13 H C -0.162 175.055 175.328 -0.186 0.000 1.055 13 H CA 0.544 56.323 56.048 -0.449 0.000 1.185 13 H CB 0.309 29.797 29.762 -0.457 0.000 1.325 13 H HN 0.416 nan 8.280 nan 0.000 0.622 14 K N -0.865 119.216 120.400 -0.532 0.000 2.504 14 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 14 K C 1.984 178.465 176.600 -0.198 0.000 1.350 14 K CA 0.561 56.594 56.287 -0.422 0.000 0.953 14 K CB 0.408 32.650 32.500 -0.431 0.000 1.243 14 K HN 0.026 nan 8.250 nan 0.000 0.534 15 T N 1.761 116.231 114.554 -0.139 0.000 2.833 15 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 15 T C 1.676 176.337 174.700 -0.065 0.000 1.054 15 T CA 1.035 63.091 62.100 -0.074 0.000 1.135 15 T CB -0.022 68.825 68.868 -0.035 0.000 0.869 15 T HN 0.051 nan 8.240 nan 0.000 0.466 16 L N 0.186 121.366 121.223 -0.071 0.000 2.022 16 L HA 0.004 4.344 4.340 -0.000 0.000 0.204 16 L C 2.644 179.484 176.870 -0.050 0.000 1.076 16 L CA 1.342 56.154 54.840 -0.046 0.000 0.749 16 L CB -0.548 41.497 42.059 -0.023 0.000 0.903 16 L HN 0.173 nan 8.230 nan 0.000 0.439 17 D N 0.432 120.789 120.400 -0.072 0.000 2.170 17 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 17 D C 2.045 178.315 176.300 -0.051 0.000 1.004 17 D CA 1.664 55.630 54.000 -0.058 0.000 0.860 17 D CB -0.053 40.700 40.800 -0.079 0.000 0.931 17 D HN 0.367 nan 8.370 nan 0.000 0.448 18 A N 0.770 123.551 122.820 -0.065 0.000 1.849 18 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 18 A C 2.360 179.923 177.584 -0.035 0.000 1.202 18 A CA 2.861 54.868 52.037 -0.050 0.000 0.629 18 A CB -1.186 17.782 19.000 -0.054 0.000 0.834 18 A HN 0.279 nan 8.150 nan 0.000 0.447 19 S N -0.416 115.263 115.700 -0.035 0.000 2.392 19 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 19 S C 2.229 176.817 174.600 -0.020 0.000 1.041 19 S CA 2.666 60.850 58.200 -0.026 0.000 1.100 19 S CB -0.871 62.313 63.200 -0.027 0.000 1.029 19 S HN 1.183 nan 8.310 nan 0.000 0.424 20 A N 0.894 123.703 122.820 -0.018 0.000 1.884 20 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 20 A C 2.260 179.837 177.584 -0.011 0.000 1.197 20 A CA 2.242 54.272 52.037 -0.012 0.000 0.637 20 A CB -1.302 17.693 19.000 -0.007 0.000 0.827 20 A HN 0.813 nan 8.150 nan 0.000 0.450 21 Q N -0.574 119.217 119.800 -0.015 0.000 2.297 21 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 21 Q C 1.817 177.810 176.000 -0.012 0.000 0.981 21 Q CA 1.700 57.495 55.803 -0.013 0.000 0.876 21 Q CB -0.056 28.672 28.738 -0.016 0.000 0.921 21 Q HN 0.743 nan 8.270 nan 0.000 0.446 22 K N -0.281 120.110 120.400 -0.014 0.000 2.029 22 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 22 K C 1.858 178.453 176.600 -0.010 0.000 1.042 22 K CA 0.773 57.053 56.287 -0.012 0.000 0.949 22 K CB -0.017 32.474 32.500 -0.015 0.000 0.740 22 K HN 0.098 nan 8.250 nan 0.000 0.442 23 I N 1.377 121.941 120.570 -0.010 0.000 2.623 23 I HA -0.235 3.935 4.170 -0.000 0.000 0.261 23 I C 1.967 178.081 176.117 -0.006 0.000 1.204 23 I CA 1.097 62.392 61.300 -0.008 0.000 1.444 23 I CB -0.319 37.676 38.000 -0.008 0.000 1.094 23 I HN -0.042 nan 8.210 nan 0.000 0.451 24 V N -0.471 119.440 119.914 -0.006 0.000 2.341 24 V HA -0.113 4.007 4.120 -0.000 0.000 0.240 24 V C 2.230 178.322 176.094 -0.004 0.000 1.035 24 V CA 1.169 63.466 62.300 -0.004 0.000 1.033 24 V CB -0.534 31.287 31.823 -0.003 0.000 0.678 24 V HN 0.337 nan 8.190 nan 0.000 0.464 25 E N 0.566 120.763 120.200 -0.005 0.000 2.160 25 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 25 E C 2.164 178.762 176.600 -0.004 0.000 0.991 25 E CA 1.351 57.748 56.400 -0.004 0.000 0.810 25 E CB -0.240 29.457 29.700 -0.005 0.000 0.742 25 E HN 0.595 nan 8.360 nan 0.000 0.466 26 A N 1.854 124.671 122.820 -0.005 0.000 1.819 26 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 26 A C 2.473 180.055 177.584 -0.004 0.000 1.226 26 A CA 1.579 53.613 52.037 -0.005 0.000 0.608 26 A CB -1.054 17.942 19.000 -0.005 0.000 0.877 26 A HN 0.283 nan 8.150 nan 0.000 0.452 27 A N -0.545 122.273 122.820 -0.004 0.000 2.093 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 27 A C 1.981 179.564 177.584 -0.002 0.000 1.162 27 A CA 1.629 53.665 52.037 -0.003 0.000 0.655 27 A CB -0.620 18.379 19.000 -0.003 0.000 0.805 27 A HN 0.531 nan 8.150 nan 0.000 0.461 28 R N -0.758 119.741 120.500 -0.002 0.000 2.362 28 R HA 0.033 4.373 4.340 -0.000 0.000 0.204 28 R C -0.004 176.295 176.300 -0.002 0.000 1.088 28 R CA 0.538 56.637 56.100 -0.002 0.000 1.121 28 R CB -0.127 30.172 30.300 -0.002 0.000 0.954 28 R HN 0.500 nan 8.270 nan 0.000 0.478 29 R N -1.241 119.258 120.500 -0.002 0.000 2.522 29 R HA 0.081 4.421 4.340 -0.000 0.000 0.418 29 R C -0.093 176.206 176.300 -0.002 0.000 0.973 29 R CA 0.085 56.184 56.100 -0.002 0.000 1.096 29 R CB 1.022 31.321 30.300 -0.002 0.000 1.449 29 R HN 0.110 nan 8.270 nan 0.000 0.622 30 S N -2.905 112.794 115.700 -0.002 0.000 2.474 30 S HA 0.196 4.666 4.470 -0.000 0.000 0.223 30 S C 0.413 175.012 174.600 -0.001 0.000 0.880 30 S CA -0.085 58.114 58.200 -0.002 0.000 1.579 30 S CB 0.840 64.039 63.200 -0.002 0.000 1.264 30 S HN 0.364 nan 8.310 nan 0.000 0.616 31 G N 1.411 110.210 108.800 -0.001 0.000 2.827 31 G HA2 0.767 4.727 3.960 -0.000 0.000 0.202 31 G HA3 0.767 4.727 3.960 -0.000 0.000 0.202 31 G C 0.048 174.948 174.900 -0.001 0.000 1.185 31 G CA 0.100 45.200 45.100 -0.001 0.000 0.920 31 G HN 0.757 nan 8.290 nan 0.000 0.550 32 A N -0.769 122.051 122.820 -0.000 0.000 2.262 32 A HA 0.483 4.803 4.320 -0.000 0.000 0.275 32 A C 1.093 178.677 177.584 0.000 0.000 1.402 32 A CA 1.005 53.042 52.037 0.000 0.000 0.817 32 A CB -0.183 18.817 19.000 0.000 0.000 1.271 32 A HN 0.590 nan 8.150 nan 0.000 0.520 33 Q N -1.074 118.726 119.800 0.001 0.000 2.204 33 Q HA 0.433 4.773 4.340 -0.000 0.000 0.209 33 Q C -0.968 175.032 176.000 0.001 0.000 0.861 33 Q CA 0.064 55.867 55.803 0.001 0.000 0.971 33 Q CB -0.265 28.474 28.738 0.001 0.000 1.095 33 Q HN 0.680 nan 8.270 nan 0.000 0.486 34 V N 0.107 120.021 119.914 0.001 0.000 3.553 34 V HA -0.263 3.857 4.120 -0.000 0.000 0.508 34 V C 0.594 176.690 176.094 0.002 0.000 0.682 34 V CA 1.003 63.304 62.300 0.001 0.000 2.060 34 V CB -0.830 30.993 31.823 0.001 0.000 2.485 34 V HN 0.440 nan 8.190 nan 0.000 0.510 35 S N 2.427 118.129 115.700 0.003 0.000 2.786 35 S HA 0.410 4.880 4.470 -0.000 0.000 0.223 35 S C 0.987 175.590 174.600 0.005 0.000 0.956 35 S CA 0.805 59.008 58.200 0.004 0.000 0.961 35 S CB -0.062 63.141 63.200 0.005 0.000 0.784 35 S HN 2.403 nan 8.310 nan 0.000 0.519 36 G N 3.717 112.520 108.800 0.004 0.000 3.000 36 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 36 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 36 G C -2.738 172.166 174.900 0.007 0.000 1.114 36 G CA -1.104 44.000 45.100 0.005 0.000 0.902 36 G HN 0.206 nan 8.290 nan 0.000 0.564 37 P HA 0.207 nan 4.420 nan 0.000 0.262 37 P C 0.444 177.752 177.300 0.013 0.000 1.182 37 P CA 0.409 63.514 63.100 0.008 0.000 0.761 37 P CB 0.328 32.032 31.700 0.006 0.000 0.795 38 I N 3.757 124.336 120.570 0.016 0.000 2.404 38 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 38 I C -1.173 174.962 176.117 0.029 0.000 0.992 38 I CA -3.117 58.195 61.300 0.020 0.000 1.149 38 I CB 1.694 39.705 38.000 0.018 0.000 1.315 38 I HN 0.127 nan 8.210 nan 0.000 0.446 39 P HA -0.202 nan 4.420 nan 0.000 0.209 39 P C 0.386 177.720 177.300 0.056 0.000 1.167 39 P CA 0.956 64.085 63.100 0.049 0.000 0.941 39 P CB 0.396 32.123 31.700 0.045 0.000 0.787 40 L N -1.790 119.459 121.223 0.044 0.000 2.492 40 L HA -0.068 4.272 4.340 -0.000 0.000 0.539 40 L C -2.158 174.742 176.870 0.050 0.000 1.002 40 L CA -0.939 53.926 54.840 0.042 0.000 1.255 40 L CB -1.151 40.933 42.059 0.042 0.000 1.655 40 L HN 0.195 nan 8.230 nan 0.000 0.843 41 P HA -0.005 nan 4.420 nan 0.000 0.264 41 P C -0.179 177.136 177.300 0.025 0.000 1.179 41 P CA 0.203 63.320 63.100 0.028 0.000 0.763 41 P CB 0.444 32.152 31.700 0.014 0.000 0.806 42 T N 3.580 118.141 114.554 0.011 0.000 2.922 42 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 42 T C 0.476 175.142 174.700 -0.057 0.000 1.005 42 T CA -0.512 61.563 62.100 -0.041 0.000 1.061 42 T CB 0.680 69.479 68.868 -0.114 0.000 1.007 42 T HN 0.286 nan 8.240 nan 0.000 0.502 43 R N 1.780 122.239 120.500 -0.068 0.000 2.337 43 R HA 0.509 4.849 4.340 -0.000 0.000 0.319 43 R C -1.093 175.161 176.300 -0.076 0.000 0.954 43 R CA -0.514 55.553 56.100 -0.054 0.000 0.840 43 R CB 1.391 31.677 30.300 -0.022 0.000 1.164 43 R HN 0.356 nan 8.270 nan 0.000 0.472 44 V N 4.245 124.105 119.914 -0.089 0.000 2.567 44 V HA 0.389 4.509 4.120 -0.000 0.000 0.289 44 V C 0.424 176.439 176.094 -0.132 0.000 1.049 44 V CA -0.566 61.671 62.300 -0.106 0.000 0.969 44 V CB 1.482 33.244 31.823 -0.102 0.000 0.995 44 V HN 0.545 nan 8.190 nan 0.000 0.471 45 R N 4.079 124.482 120.500 -0.162 0.000 2.494 45 R HA 0.577 4.917 4.340 -0.000 0.000 0.305 45 R C -0.743 175.247 176.300 -0.516 0.000 0.959 45 R CA -0.806 55.103 56.100 -0.319 0.000 0.864 45 R CB 2.055 32.205 30.300 -0.250 0.000 1.159 45 R HN 0.573 nan 8.270 nan 0.000 0.446 46 R N 2.249 122.355 120.500 -0.657 0.000 2.668 46 R HA 0.484 4.824 4.340 -0.000 0.000 0.279 46 R C -0.335 175.437 176.300 -0.879 0.000 0.976 46 R CA -0.662 55.097 56.100 -0.569 0.000 0.978 46 R CB 0.752 30.832 30.300 -0.365 0.000 1.133 46 R HN 0.477 nan 8.270 nan 0.000 0.484 47 F N -0.337 119.654 119.950 0.068 0.000 2.708 47 F HA 0.191 4.718 4.527 0.000 0.000 0.344 47 F C 0.041 175.909 175.800 0.112 0.000 1.447 47 F CA -0.639 57.431 58.000 0.117 0.000 1.140 47 F CB 1.198 40.324 39.000 0.210 0.000 1.657 47 F HN 0.176 nan 8.300 nan 0.000 0.598 48 T N 2.215 116.865 114.554 0.160 0.000 2.817 48 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 48 T C 0.113 174.887 174.700 0.123 0.000 0.958 48 T CA 0.142 62.360 62.100 0.196 0.000 1.157 48 T CB 0.609 69.597 68.868 0.199 0.000 0.898 48 T HN 0.129 nan 8.240 nan 0.000 0.536 49 V N 4.855 124.798 119.914 0.048 0.000 2.789 49 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 49 V C 0.363 176.458 176.094 0.001 0.000 1.073 49 V CA -1.077 61.256 62.300 0.056 0.000 0.921 49 V CB 2.252 34.155 31.823 0.132 0.000 1.009 49 V HN 0.801 nan 8.190 nan 0.000 0.426 50 I N 3.477 124.062 120.570 0.025 0.000 2.752 50 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 50 I C 1.637 177.766 176.117 0.019 0.000 1.197 50 I CA 0.371 61.681 61.300 0.017 0.000 1.432 50 I CB 0.565 38.588 38.000 0.038 0.000 1.359 50 I HN 0.722 nan 8.210 nan 0.000 0.571 51 R N 4.117 124.613 120.500 -0.007 0.000 2.126 51 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 51 R C 1.147 177.460 176.300 0.022 0.000 1.128 51 R CA 1.615 57.711 56.100 -0.007 0.000 0.895 51 R CB -0.554 29.719 30.300 -0.044 0.000 0.817 51 R HN 0.848 nan 8.270 nan 0.000 0.435 52 G N 0.297 109.102 108.800 0.008 0.000 2.588 52 G HA2 0.329 4.289 3.960 -0.000 0.000 0.278 52 G HA3 0.329 4.289 3.960 -0.000 0.000 0.278 52 G C -2.330 172.633 174.900 0.105 0.000 1.307 52 G CA -1.005 44.119 45.100 0.041 0.000 1.016 52 G HN 0.200 nan 8.290 nan 0.000 0.503 53 P HA 0.421 nan 4.420 nan 0.000 0.286 53 P C -0.572 176.904 177.300 0.293 0.000 1.292 53 P CA -0.774 62.431 63.100 0.174 0.000 0.842 53 P CB 1.211 32.999 31.700 0.146 0.000 1.207 54 F N 0.679 120.666 119.950 0.063 0.000 2.060 54 F HA -0.269 4.258 4.527 0.000 0.000 0.290 54 F C 0.864 176.682 175.800 0.030 0.000 1.068 54 F CA 1.717 59.742 58.000 0.041 0.000 1.020 54 F CB -0.794 38.226 39.000 0.034 0.000 1.490 54 F HN 0.824 nan 8.300 nan 0.000 0.753 55 K N 4.319 124.502 120.400 -0.362 0.000 0.841 55 K HA -0.288 4.032 4.320 -0.000 0.000 0.809 55 K C -0.097 176.442 176.600 -0.102 0.000 2.059 55 K CA 1.065 57.150 56.287 -0.337 0.000 1.442 55 K CB -0.701 31.497 32.500 -0.503 0.000 2.678 55 K HN 1.410 nan 8.250 nan 0.000 0.259 56 H N -1.168 117.873 119.070 -0.049 0.000 3.063 56 H HA -0.090 4.466 4.556 -0.000 0.000 0.242 56 H C 1.308 176.618 175.328 -0.031 0.000 1.243 56 H CA 1.394 57.430 56.048 -0.020 0.000 1.096 56 H CB -1.747 28.018 29.762 0.005 0.000 1.232 56 H HN 0.758 nan 8.280 nan 0.000 0.335 57 K N 0.579 120.993 120.400 0.024 0.000 2.370 57 K HA -0.238 4.082 4.320 -0.000 0.000 0.204 57 K C 0.549 177.157 176.600 0.013 0.000 1.038 57 K CA 2.483 58.772 56.287 0.003 0.000 0.936 57 K CB -0.034 32.451 32.500 -0.025 0.000 0.737 57 K HN 0.200 nan 8.250 nan 0.000 0.493 58 D N 0.197 120.613 120.400 0.027 0.000 2.388 58 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 58 D C 0.596 176.891 176.300 -0.008 0.000 1.133 58 D CA 0.038 54.041 54.000 0.006 0.000 0.831 58 D CB 0.639 41.442 40.800 0.005 0.000 0.962 58 D HN 0.254 nan 8.370 nan 0.000 0.502 59 S N 0.870 116.572 115.700 0.004 0.000 2.406 59 S HA -0.073 4.397 4.470 -0.000 0.000 0.211 59 S C 0.703 175.257 174.600 -0.076 0.000 1.045 59 S CA 0.623 58.804 58.200 -0.031 0.000 1.058 59 S CB 0.235 63.428 63.200 -0.013 0.000 1.044 59 S HN 0.193 nan 8.310 nan 0.000 0.413 60 R N 0.375 120.827 120.500 -0.080 0.000 4.039 60 R HA -0.120 4.220 4.340 -0.000 0.000 0.385 60 R C -0.435 175.732 176.300 -0.222 0.000 0.241 60 R CA 1.186 57.198 56.100 -0.147 0.000 1.241 60 R CB -0.980 29.203 30.300 -0.195 0.000 1.110 60 R HN 0.732 nan 8.270 nan 0.000 0.508 61 E N -0.667 119.310 120.200 -0.372 0.000 5.699 61 E HA -0.039 4.311 4.350 -0.000 0.000 0.370 61 E C -1.687 174.545 176.600 -0.613 0.000 1.014 61 E CA -0.062 56.059 56.400 -0.466 0.000 1.584 61 E CB -0.414 29.053 29.700 -0.388 0.000 0.957 61 E HN 0.617 nan 8.360 nan 0.000 0.535 62 H N 3.730 122.534 119.070 -0.443 0.000 2.481 62 H HA 0.592 5.148 4.556 0.000 0.000 0.339 62 H C -0.500 174.584 175.328 -0.408 0.000 1.131 62 H CA -0.292 55.531 56.048 -0.375 0.000 1.301 62 H CB 0.926 30.597 29.762 -0.151 0.000 1.476 62 H HN 0.222 nan 8.280 nan 0.000 0.529 63 F N 1.289 121.390 119.950 0.250 0.000 2.557 63 F HA 0.224 4.751 4.527 -0.000 0.000 0.316 63 F C -0.698 175.252 175.800 0.250 0.000 1.141 63 F CA -1.015 57.127 58.000 0.236 0.000 0.922 63 F CB 2.042 41.208 39.000 0.277 0.000 1.194 63 F HN 0.586 nan 8.300 nan 0.000 0.443 64 E N 3.437 123.843 120.200 0.344 0.000 2.263 64 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 64 E C -1.722 174.951 176.600 0.123 0.000 0.884 64 E CA -0.883 55.612 56.400 0.158 0.000 0.766 64 E CB 2.667 32.380 29.700 0.022 0.000 1.196 64 E HN 0.663 nan 8.360 nan 0.000 0.416 65 L N 4.231 125.525 121.223 0.118 0.000 2.262 65 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 65 L C -0.758 176.037 176.870 -0.125 0.000 1.035 65 L CA -0.767 54.039 54.840 -0.058 0.000 0.820 65 L CB 0.385 42.418 42.059 -0.044 0.000 1.204 65 L HN 0.649 nan 8.230 nan 0.000 0.424 66 R N 2.870 123.277 120.500 -0.155 0.000 2.215 66 R HA 0.344 4.684 4.340 -0.000 0.000 0.337 66 R C -0.599 175.592 176.300 -0.181 0.000 1.010 66 R CA -0.621 55.371 56.100 -0.181 0.000 0.871 66 R CB 0.518 30.690 30.300 -0.215 0.000 1.134 66 R HN 0.437 nan 8.270 nan 0.000 0.477 67 T N 4.268 118.797 114.554 -0.043 0.000 2.752 67 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 67 T C -0.011 174.677 174.700 -0.020 0.000 0.923 67 T CA -0.042 62.155 62.100 0.162 0.000 1.112 67 T CB -0.022 68.969 68.868 0.204 0.000 0.884 67 T HN 0.376 nan 8.240 nan 0.000 0.525 68 H N 3.365 122.549 119.070 0.190 0.000 2.488 68 H HA 0.435 4.991 4.556 -0.000 0.000 0.347 68 H C 0.223 175.599 175.328 0.078 0.000 1.174 68 H CA -0.601 55.519 56.048 0.120 0.000 1.307 68 H CB 1.103 30.943 29.762 0.131 0.000 1.517 68 H HN 0.526 nan 8.280 nan 0.000 0.554 69 N N 1.274 120.089 118.700 0.192 0.000 2.321 69 N HA 0.397 5.137 4.740 -0.000 0.000 0.290 69 N C -0.521 175.040 175.510 0.086 0.000 1.212 69 N CA -0.749 52.364 53.050 0.106 0.000 0.767 69 N CB 2.769 41.299 38.487 0.072 0.000 1.494 69 N HN 0.383 nan 8.380 nan 0.000 0.479 70 R N 0.787 121.320 120.500 0.054 0.000 2.680 70 R HA 0.424 4.764 4.340 -0.000 0.000 0.269 70 R C -0.104 176.210 176.300 0.024 0.000 1.026 70 R CA -0.636 55.486 56.100 0.037 0.000 0.889 70 R CB 1.495 31.811 30.300 0.027 0.000 1.241 70 R HN 0.419 nan 8.270 nan 0.000 0.463 71 L N 0.701 121.935 121.223 0.019 0.000 2.920 71 L HA 0.251 4.591 4.340 -0.000 0.000 0.168 71 L C 1.050 177.925 176.870 0.009 0.000 1.141 71 L CA 1.023 55.871 54.840 0.014 0.000 0.859 71 L CB -0.435 41.632 42.059 0.015 0.000 1.398 71 L HN 0.511 nan 8.230 nan 0.000 0.517 72 V N -0.256 119.664 119.914 0.009 0.000 0.675 72 V HA -0.341 3.779 4.120 -0.000 0.000 0.092 72 V C -0.365 175.732 176.094 0.005 0.000 1.018 72 V CA 1.391 63.694 62.300 0.006 0.000 3.148 72 V CB -1.250 30.576 31.823 0.004 0.000 0.322 72 V HN 0.640 nan 8.190 nan 0.000 0.292 73 D N 0.163 120.565 120.400 0.003 0.000 5.791 73 D HA -0.056 4.584 4.640 -0.000 0.000 0.232 73 D C -0.867 175.434 176.300 0.002 0.000 1.696 73 D CA 1.180 55.181 54.000 0.003 0.000 1.436 73 D CB -0.549 40.253 40.800 0.004 0.000 0.597 73 D HN 1.007 nan 8.370 nan 0.000 0.322 74 I N 1.900 122.471 120.570 0.001 0.000 2.359 74 I HA 0.445 4.615 4.170 -0.000 0.000 0.284 74 I C 0.843 176.960 176.117 0.000 0.000 1.018 74 I CA -0.937 60.364 61.300 0.000 0.000 1.173 74 I CB 0.795 38.795 38.000 -0.000 0.000 1.326 74 I HN 0.209 nan 8.210 nan 0.000 0.462 75 I N 5.194 125.765 120.570 0.001 0.000 2.945 75 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 75 I C 0.405 176.522 176.117 0.000 0.000 1.093 75 I CA -0.325 60.975 61.300 0.001 0.000 1.336 75 I CB 0.324 38.325 38.000 0.001 0.000 1.435 75 I HN 0.702 nan 8.210 nan 0.000 0.593 76 N N 2.118 120.818 118.700 0.000 0.000 2.568 76 N HA -0.104 4.636 4.740 -0.000 0.000 0.277 76 N C -2.437 173.073 175.510 -0.000 0.000 1.200 76 N CA 0.053 53.103 53.050 -0.000 0.000 0.702 76 N CB -1.183 37.304 38.487 0.000 0.000 0.889 76 N HN 0.360 nan 8.380 nan 0.000 0.546 77 P HA 0.178 nan 4.420 nan 0.000 0.282 77 P C -0.660 176.640 177.300 -0.001 0.000 1.262 77 P CA 0.010 63.109 63.100 -0.001 0.000 0.773 77 P CB 0.713 32.413 31.700 -0.001 0.000 0.879 78 N N 4.612 123.311 118.700 -0.001 0.000 2.617 78 N HA 0.111 4.851 4.740 -0.000 0.000 0.263 78 N C 1.093 176.602 175.510 -0.002 0.000 1.074 78 N CA -0.595 52.455 53.050 -0.001 0.000 0.841 78 N CB 1.203 39.690 38.487 -0.001 0.000 1.221 78 N HN 0.271 nan 8.380 nan 0.000 0.529 79 R N 1.112 121.611 120.500 -0.002 0.000 2.458 79 R HA -0.331 4.009 4.340 -0.000 0.000 0.159 79 R C 1.624 177.922 176.300 -0.002 0.000 0.706 79 R CA 2.294 58.393 56.100 -0.002 0.000 0.189 79 R CB -0.982 29.317 30.300 -0.002 0.000 0.585 79 R HN 0.433 nan 8.270 nan 0.000 0.225 80 K N 0.620 121.019 120.400 -0.002 0.000 2.286 80 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 80 K C 1.815 178.413 176.600 -0.003 0.000 1.045 80 K CA 2.329 58.615 56.287 -0.002 0.000 0.935 80 K CB -0.369 32.130 32.500 -0.002 0.000 0.737 80 K HN 0.481 nan 8.250 nan 0.000 0.460 81 T N 0.769 115.322 114.554 -0.002 0.000 2.668 81 T HA -0.067 4.283 4.350 -0.000 0.000 0.262 81 T C 1.606 176.304 174.700 -0.003 0.000 1.045 81 T CA 1.634 63.732 62.100 -0.003 0.000 1.152 81 T CB -0.258 68.609 68.868 -0.002 0.000 0.864 81 T HN 0.214 nan 8.240 nan 0.000 0.419 82 I N 1.126 121.694 120.570 -0.003 0.000 3.294 82 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 82 I C 2.265 178.380 176.117 -0.004 0.000 1.328 82 I CA 0.821 62.119 61.300 -0.003 0.000 1.375 82 I CB -0.375 37.623 38.000 -0.003 0.000 1.045 82 I HN 0.245 nan 8.210 nan 0.000 0.522 83 E N 0.944 121.142 120.200 -0.004 0.000 2.094 83 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 83 E C 2.124 178.722 176.600 -0.004 0.000 0.950 83 E CA 0.514 56.912 56.400 -0.004 0.000 0.842 83 E CB 0.115 29.814 29.700 -0.003 0.000 0.816 83 E HN 0.366 nan 8.360 nan 0.000 0.465 84 Q N 0.132 119.929 119.800 -0.004 0.000 2.167 84 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 84 Q C 1.718 177.714 176.000 -0.005 0.000 0.970 84 Q CA 0.941 56.742 55.803 -0.005 0.000 0.855 84 Q CB 0.108 28.843 28.738 -0.004 0.000 0.911 84 Q HN 0.300 nan 8.270 nan 0.000 0.438 85 L N -0.983 120.236 121.223 -0.005 0.000 2.338 85 L HA 0.034 4.374 4.340 -0.000 0.000 0.202 85 L C 1.714 178.580 176.870 -0.007 0.000 1.208 85 L CA -0.313 54.523 54.840 -0.006 0.000 2.369 85 L CB -0.720 41.336 42.059 -0.006 0.000 2.113 85 L HN 0.157 nan 8.230 nan 0.000 1.047 86 M N 0.077 119.674 119.600 -0.006 0.000 3.112 86 M HA -0.320 4.160 4.480 -0.000 0.000 0.287 86 M C 0.470 176.766 176.300 -0.007 0.000 0.417 86 M CA 2.447 57.743 55.300 -0.006 0.000 0.788 86 M CB -1.744 30.852 32.600 -0.005 0.000 1.779 86 M HN 0.489 nan 8.290 nan 0.000 0.505 87 T N 0.783 115.333 114.554 -0.007 0.000 3.150 87 T HA 0.659 5.009 4.350 -0.000 0.000 0.383 87 T C 0.167 174.863 174.700 -0.008 0.000 1.313 87 T CA -0.268 61.828 62.100 -0.007 0.000 1.235 87 T CB 0.189 69.053 68.868 -0.007 0.000 1.088 87 T HN 0.468 nan 8.240 nan 0.000 0.556 88 L N 1.430 122.647 121.223 -0.009 0.000 4.070 88 L HA 0.153 4.493 4.340 -0.000 0.000 0.398 88 L C 0.492 177.356 176.870 -0.010 0.000 1.215 88 L CA -0.448 54.386 54.840 -0.009 0.000 1.332 88 L CB 0.488 42.542 42.059 -0.008 0.000 1.499 88 L HN 0.536 nan 8.230 nan 0.000 0.613 89 D N 0.402 120.795 120.400 -0.012 0.000 2.380 89 D HA 0.246 4.886 4.640 -0.000 0.000 0.254 89 D C 0.730 177.021 176.300 -0.014 0.000 1.288 89 D CA -0.124 53.868 54.000 -0.014 0.000 1.008 89 D CB 1.902 42.693 40.800 -0.015 0.000 1.099 89 D HN 0.050 nan 8.370 nan 0.000 0.537 90 L N -2.313 118.900 121.223 -0.017 0.000 2.249 90 L HA 0.129 4.469 4.340 -0.000 0.000 0.204 90 L C -1.656 175.203 176.870 -0.019 0.000 1.135 90 L CA -0.703 54.127 54.840 -0.017 0.000 1.070 90 L CB -1.009 41.040 42.059 -0.016 0.000 2.194 90 L HN 0.326 nan 8.230 nan 0.000 0.504 91 P HA -0.002 nan 4.420 nan 0.000 0.266 91 P C -0.103 177.182 177.300 -0.026 0.000 1.186 91 P CA 0.605 63.690 63.100 -0.025 0.000 0.767 91 P CB 1.189 32.871 31.700 -0.031 0.000 0.820 92 T N 0.871 115.410 114.554 -0.024 0.000 3.045 92 T HA 0.076 4.426 4.350 -0.000 0.000 0.239 92 T C 1.847 176.527 174.700 -0.034 0.000 1.008 92 T CA 1.054 63.140 62.100 -0.024 0.000 1.143 92 T CB -0.545 68.315 68.868 -0.014 0.000 0.894 92 T HN 0.602 nan 8.240 nan 0.000 0.451 93 G N 1.646 110.428 108.800 -0.030 0.000 2.776 93 G HA2 0.184 4.144 3.960 -0.000 0.000 0.209 93 G HA3 0.184 4.144 3.960 -0.000 0.000 0.209 93 G C 0.599 175.442 174.900 -0.095 0.000 1.145 93 G CA 0.196 45.270 45.100 -0.045 0.000 0.791 93 G HN 0.356 nan 8.290 nan 0.000 0.530 94 V N -0.498 119.371 119.914 -0.075 0.000 3.262 94 V HA 0.621 4.741 4.120 -0.000 0.000 0.313 94 V C -0.038 176.002 176.094 -0.091 0.000 1.070 94 V CA -0.858 61.392 62.300 -0.083 0.000 1.049 94 V CB 1.866 33.657 31.823 -0.052 0.000 1.157 94 V HN 0.218 nan 8.190 nan 0.000 0.454 95 E N 1.158 121.308 120.200 -0.082 0.000 2.677 95 E HA 0.309 4.659 4.350 -0.000 0.000 0.330 95 E C -1.947 174.622 176.600 -0.052 0.000 0.933 95 E CA -0.308 56.049 56.400 -0.072 0.000 0.797 95 E CB 1.440 31.081 29.700 -0.098 0.000 1.326 95 E HN 0.606 nan 8.360 nan 0.000 0.404 96 I N 1.768 122.317 120.570 -0.036 0.000 2.924 96 I HA 0.555 4.725 4.170 -0.000 0.000 0.316 96 I C 0.149 176.254 176.117 -0.020 0.000 1.014 96 I CA -0.912 60.373 61.300 -0.025 0.000 1.106 96 I CB 1.447 39.435 38.000 -0.019 0.000 1.311 96 I HN 0.281 nan 8.210 nan 0.000 0.502 97 E N 3.378 123.570 120.200 -0.013 0.000 2.321 97 E HA 0.672 5.022 4.350 -0.000 0.000 0.278 97 E C -1.214 175.382 176.600 -0.006 0.000 0.902 97 E CA -0.451 55.944 56.400 -0.010 0.000 0.758 97 E CB 3.129 32.825 29.700 -0.008 0.000 1.213 97 E HN 0.469 nan 8.360 nan 0.000 0.426 98 I N 0.723 121.290 120.570 -0.005 0.000 3.006 98 I HA 0.461 4.631 4.170 -0.000 0.000 0.306 98 I C -0.776 175.340 176.117 -0.002 0.000 1.250 98 I CA -0.813 60.486 61.300 -0.003 0.000 0.996 98 I CB 2.531 40.528 38.000 -0.004 0.000 1.261 98 I HN 0.143 nan 8.210 nan 0.000 0.442 99 K N 3.122 123.521 120.400 -0.001 0.000 2.729 99 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 99 K C -0.329 176.270 176.600 -0.000 0.000 1.065 99 K CA -0.282 56.004 56.287 -0.001 0.000 1.000 99 K CB 1.781 34.281 32.500 -0.000 0.000 1.283 99 K HN 0.899 nan 8.250 nan 0.000 0.491 100 T N 0.000 114.554 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658