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 1ocr_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.012 113.688 115.700 -0.000 0.000 2.855 2 S HA 0.909 5.379 4.470 0.000 0.000 0.308 2 S C 0.736 175.336 174.600 -0.000 0.000 1.077 2 S CA 0.678 58.877 58.200 -0.000 0.000 0.896 2 S CB 1.458 64.657 63.200 -0.000 0.000 1.339 2 S HN 2.509 nan 8.310 nan 0.000 0.602 3 G N -0.962 107.838 108.800 -0.000 0.000 4.081 3 G HA2 0.427 4.387 3.960 0.000 0.000 0.192 3 G HA3 0.427 4.387 3.960 0.000 0.000 0.192 3 G C 0.931 175.830 174.900 -0.000 0.000 0.917 3 G CA 0.651 45.751 45.100 -0.000 0.000 0.915 3 G HN 1.977 nan 8.290 nan 0.000 0.330 4 G N -0.773 108.027 108.800 -0.000 0.000 2.681 4 G HA2 0.417 4.377 3.960 0.000 0.000 0.220 4 G HA3 0.417 4.377 3.960 0.000 0.000 0.220 4 G C 1.321 176.221 174.900 -0.001 0.000 1.353 4 G CA 1.356 46.456 45.100 -0.000 0.000 0.872 4 G HN 2.335 nan 8.290 nan 0.000 0.557 5 G N -3.127 105.672 108.800 -0.001 0.000 2.284 5 G HA2 0.277 4.237 3.960 0.000 0.000 0.201 5 G HA3 0.277 4.237 3.960 0.000 0.000 0.201 5 G C 1.084 175.983 174.900 -0.001 0.000 0.998 5 G CA 1.329 46.429 45.100 -0.001 0.000 0.651 5 G HN 2.505 nan 8.290 nan 0.000 0.489 6 V N 1.229 121.142 119.914 -0.001 0.000 2.407 6 V HA 0.806 4.926 4.120 0.000 0.000 0.278 6 V C -1.157 174.937 176.094 -0.002 0.000 1.037 6 V CA -1.656 60.643 62.300 -0.002 0.000 0.900 6 V CB 1.092 32.914 31.823 -0.002 0.000 0.983 6 V HN 0.265 nan 8.190 nan 0.000 0.459 7 P HA 0.260 nan 4.420 nan 0.000 0.270 7 P C -0.013 177.286 177.300 -0.002 0.000 1.223 7 P CA 0.162 63.261 63.100 -0.002 0.000 0.785 7 P CB 0.607 32.305 31.700 -0.002 0.000 0.923 8 T N -2.782 111.770 114.554 -0.002 0.000 2.948 8 T HA 0.245 4.595 4.350 0.000 0.000 0.285 8 T C 0.817 175.516 174.700 -0.003 0.000 1.019 8 T CA -0.615 61.484 62.100 -0.002 0.000 1.013 8 T CB 1.098 69.966 68.868 -0.001 0.000 1.117 8 T HN 0.178 nan 8.240 nan 0.000 0.533 9 D N 0.082 120.480 120.400 -0.003 0.000 2.097 9 D HA -0.104 4.536 4.640 0.000 0.000 0.195 9 D C 1.913 178.211 176.300 -0.003 0.000 0.989 9 D CA 0.916 54.914 54.000 -0.004 0.000 0.827 9 D CB -0.147 40.651 40.800 -0.004 0.000 0.966 9 D HN 0.651 nan 8.370 nan 0.000 0.456 10 E N 0.893 121.092 120.200 -0.001 0.000 2.187 10 E HA -0.213 4.138 4.350 0.000 0.000 0.199 10 E C 1.720 178.319 176.600 -0.000 0.000 1.004 10 E CA 1.128 57.528 56.400 0.000 0.000 0.813 10 E CB 0.092 29.792 29.700 0.001 0.000 0.736 10 E HN 0.657 nan 8.360 nan 0.000 0.468 11 E N -1.226 118.973 120.200 -0.001 0.000 2.389 11 E HA -0.002 4.348 4.350 0.000 0.000 0.199 11 E C 1.892 178.491 176.600 -0.002 0.000 0.978 11 E CA 0.120 56.520 56.400 -0.001 0.000 0.912 11 E CB 0.025 29.724 29.700 -0.001 0.000 0.907 11 E HN 0.067 nan 8.360 nan 0.000 0.494 12 Q N 0.663 120.461 119.800 -0.003 0.000 2.280 12 Q HA 0.304 4.644 4.340 0.000 0.000 0.244 12 Q C 0.170 176.166 176.000 -0.007 0.000 0.847 12 Q CA 0.114 55.914 55.803 -0.005 0.000 0.945 12 Q CB 0.890 29.625 28.738 -0.005 0.000 1.115 12 Q HN 0.248 nan 8.270 nan 0.000 0.513 13 A N 0.679 123.494 122.820 -0.008 0.000 2.540 13 A HA 0.280 4.600 4.320 0.000 0.000 0.239 13 A C 0.186 177.762 177.584 -0.013 0.000 1.061 13 A CA 0.700 52.730 52.037 -0.012 0.000 0.758 13 A CB 0.500 19.493 19.000 -0.013 0.000 0.991 13 A HN 0.249 nan 8.150 nan 0.000 0.502 14 T N 0.819 115.362 114.554 -0.018 0.000 2.724 14 T HA 0.670 5.020 4.350 0.000 0.000 0.274 14 T C 0.973 175.656 174.700 -0.029 0.000 0.984 14 T CA 1.051 63.141 62.100 -0.018 0.000 1.024 14 T CB 0.542 69.401 68.868 -0.014 0.000 1.320 14 T HN 2.489 nan 8.240 nan 0.000 0.555 15 G N 0.984 109.767 108.800 -0.028 0.000 2.578 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.313 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.313 15 G C 0.893 175.750 174.900 -0.071 0.000 1.324 15 G CA 0.625 45.700 45.100 -0.042 0.000 0.955 15 G HN 0.999 nan 8.290 nan 0.000 0.541 16 L N 0.876 122.031 121.223 -0.113 0.000 2.127 16 L HA 0.013 4.353 4.340 0.000 0.000 0.211 16 L C 2.659 179.417 176.870 -0.187 0.000 1.089 16 L CA 3.011 57.722 54.840 -0.216 0.000 0.757 16 L CB -0.699 41.198 42.059 -0.271 0.000 0.899 16 L HN 0.812 nan 8.230 nan 0.000 0.434 17 E N -0.485 119.648 120.200 -0.112 0.000 2.051 17 E HA -0.315 4.035 4.350 0.000 0.000 0.192 17 E C 2.409 178.974 176.600 -0.059 0.000 0.991 17 E CA 1.395 57.748 56.400 -0.078 0.000 0.799 17 E CB -0.151 29.518 29.700 -0.051 0.000 0.748 17 E HN 0.527 nan 8.360 nan 0.000 0.449 18 R N 0.608 121.080 120.500 -0.047 0.000 2.075 18 R HA -0.148 4.192 4.340 0.000 0.000 0.232 18 R C 2.198 178.488 176.300 -0.018 0.000 1.126 18 R CA 1.713 57.798 56.100 -0.025 0.000 0.963 18 R CB -0.125 30.165 30.300 -0.017 0.000 0.858 18 R HN 0.193 nan 8.270 nan 0.000 0.435 19 E N 0.100 120.279 120.200 -0.035 0.000 2.058 19 E HA -0.190 4.160 4.350 0.000 0.000 0.194 19 E C 1.991 178.610 176.600 0.032 0.000 0.997 19 E CA 1.894 58.295 56.400 0.002 0.000 0.801 19 E CB -0.055 29.633 29.700 -0.019 0.000 0.746 19 E HN 0.397 nan 8.360 nan 0.000 0.450 20 V N -0.595 119.300 119.914 -0.032 0.000 2.667 20 V HA -0.184 3.936 4.120 0.000 0.000 0.252 20 V C 2.163 178.279 176.094 0.037 0.000 1.065 20 V CA 1.591 63.915 62.300 0.041 0.000 1.083 20 V CB -0.307 31.518 31.823 0.002 0.000 0.692 20 V HN 0.231 nan 8.190 nan 0.000 0.468 21 M N -0.152 119.454 119.600 0.010 0.000 2.067 21 M HA -0.084 4.396 4.480 0.000 0.000 0.260 21 M C 2.107 178.420 176.300 0.021 0.000 1.069 21 M CA 2.296 57.603 55.300 0.012 0.000 1.117 21 M CB -0.179 32.422 32.600 0.001 0.000 1.334 21 M HN 0.417 nan 8.290 nan 0.000 0.407 22 L N 0.187 121.425 121.223 0.024 0.000 2.005 22 L HA -0.138 4.202 4.340 0.000 0.000 0.207 22 L C 2.818 179.709 176.870 0.035 0.000 1.072 22 L CA 1.272 56.127 54.840 0.026 0.000 0.744 22 L CB -1.123 40.952 42.059 0.026 0.000 0.895 22 L HN 0.413 nan 8.230 nan 0.000 0.433 23 A N 0.150 123.003 122.820 0.054 0.000 1.948 23 A HA -0.254 4.066 4.320 0.000 0.000 0.220 23 A C 2.489 180.101 177.584 0.046 0.000 1.177 23 A CA 1.948 54.021 52.037 0.059 0.000 0.636 23 A CB -0.774 18.289 19.000 0.104 0.000 0.815 23 A HN 0.452 nan 8.150 nan 0.000 0.449 24 A N -0.483 122.365 122.820 0.047 0.000 1.972 24 A HA -0.149 4.171 4.320 0.000 0.000 0.219 24 A C 2.220 179.819 177.584 0.024 0.000 1.169 24 A CA 1.428 53.487 52.037 0.036 0.000 0.635 24 A CB -0.422 18.599 19.000 0.034 0.000 0.810 24 A HN 0.583 nan 8.150 nan 0.000 0.446 25 R N -0.229 120.283 120.500 0.021 0.000 2.092 25 R HA -0.064 4.276 4.340 0.000 0.000 0.231 25 R C 1.474 177.782 176.300 0.012 0.000 1.119 25 R CA 1.511 57.620 56.100 0.015 0.000 0.970 25 R CB -0.220 30.087 30.300 0.013 0.000 0.864 25 R HN 0.451 nan 8.270 nan 0.000 0.440 26 K N -0.375 120.033 120.400 0.013 0.000 2.525 26 K HA 0.083 4.403 4.320 0.000 0.000 0.192 26 K C 0.828 177.432 176.600 0.007 0.000 1.029 26 K CA 0.531 56.823 56.287 0.008 0.000 1.029 26 K CB 0.526 33.030 32.500 0.007 0.000 0.814 26 K HN 0.374 nan 8.250 nan 0.000 0.503 27 G N 1.407 110.213 108.800 0.011 0.000 2.162 27 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 27 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 27 G C -0.180 174.726 174.900 0.009 0.000 0.976 27 G CA 0.080 45.186 45.100 0.010 0.000 0.655 27 G HN 0.378 nan 8.290 nan 0.000 0.533 28 Q N -0.519 119.287 119.800 0.009 0.000 2.212 28 Q HA 0.583 4.923 4.340 0.000 0.000 0.238 28 Q C -0.598 175.414 176.000 0.019 0.000 0.955 28 Q CA -0.392 55.411 55.803 0.000 0.000 0.906 28 Q CB 1.225 29.952 28.738 -0.018 0.000 1.215 28 Q HN 0.147 nan 8.270 nan 0.000 0.478 29 D N 0.267 120.673 120.400 0.010 0.000 2.849 29 D HA 0.179 4.819 4.640 0.000 0.000 0.314 29 D C -1.932 174.386 176.300 0.031 0.000 1.210 29 D CA -1.512 52.515 54.000 0.044 0.000 0.756 29 D CB 0.727 41.554 40.800 0.045 0.000 1.222 29 D HN 0.239 nan 8.370 nan 0.000 0.521 30 P HA -0.124 nan 4.420 nan 0.000 0.225 30 P C 0.343 177.458 177.300 -0.308 0.000 1.148 30 P CA 0.715 63.709 63.100 -0.176 0.000 0.779 30 P CB 0.050 31.530 31.700 -0.365 0.000 0.780 31 Y N -0.015 120.358 120.300 0.121 0.000 2.708 31 Y HA 0.243 4.793 4.550 0.000 0.000 0.287 31 Y C 0.755 176.680 175.900 0.042 0.000 1.145 31 Y CA -0.697 57.447 58.100 0.072 0.000 1.249 31 Y CB -0.959 37.529 38.460 0.046 0.000 1.152 31 Y HN -0.087 nan 8.280 nan 0.000 0.532 32 N N 1.046 119.804 118.700 0.097 0.000 2.707 32 N HA -0.261 4.479 4.740 0.000 0.000 0.253 32 N C 0.756 176.306 175.510 0.067 0.000 0.998 32 N CA 0.895 53.983 53.050 0.062 0.000 0.751 32 N CB -0.948 37.550 38.487 0.019 0.000 0.920 32 N HN 0.540 nan 8.380 nan 0.000 0.539 33 I N -0.988 119.632 120.570 0.082 0.000 3.030 33 I HA -0.047 4.123 4.170 0.000 0.000 0.270 33 I C 0.675 176.819 176.117 0.044 0.000 1.211 33 I CA 0.570 61.908 61.300 0.065 0.000 1.479 33 I CB 0.190 38.235 38.000 0.074 0.000 1.105 33 I HN 0.050 nan 8.210 nan 0.000 0.447 34 L N 0.369 121.618 121.223 0.043 0.000 2.334 34 L HA 0.536 4.876 4.340 0.000 0.000 0.270 34 L C 0.268 177.154 176.870 0.028 0.000 1.018 34 L CA -0.766 54.093 54.840 0.032 0.000 0.811 34 L CB 1.187 43.265 42.059 0.032 0.000 1.271 34 L HN -0.100 nan 8.230 nan 0.000 0.443 35 A N 2.583 125.416 122.820 0.022 0.000 2.328 35 A HA 0.703 5.023 4.320 0.000 0.000 0.284 35 A C -2.281 175.315 177.584 0.021 0.000 1.160 35 A CA -1.034 51.015 52.037 0.019 0.000 0.818 35 A CB -0.478 18.531 19.000 0.015 0.000 1.087 35 A HN 0.562 nan 8.150 nan 0.000 0.504 36 P HA 0.247 nan 4.420 nan 0.000 0.276 36 P C -0.671 176.646 177.300 0.028 0.000 1.230 36 P CA -0.269 62.848 63.100 0.029 0.000 0.776 36 P CB 0.596 32.319 31.700 0.038 0.000 0.888 37 K N 1.764 122.178 120.400 0.024 0.000 2.205 37 K HA 0.546 4.866 4.320 0.000 0.000 0.279 37 K C 0.180 176.793 176.600 0.022 0.000 1.027 37 K CA -0.417 55.881 56.287 0.019 0.000 0.932 37 K CB 1.045 33.552 32.500 0.013 0.000 1.032 37 K HN 0.482 nan 8.250 nan 0.000 0.466 38 A N 2.204 125.035 122.820 0.018 0.000 2.322 38 A HA 0.403 4.723 4.320 0.000 0.000 0.269 38 A C 0.788 178.368 177.584 -0.007 0.000 1.094 38 A CA -0.247 51.797 52.037 0.011 0.000 0.807 38 A CB 0.126 19.132 19.000 0.011 0.000 1.047 38 A HN 0.818 nan 8.150 nan 0.000 0.487 39 T N -1.479 113.059 114.554 -0.025 0.000 2.946 39 T HA 0.365 4.715 4.350 0.000 0.000 0.295 39 T C 1.317 175.994 174.700 -0.037 0.000 1.143 39 T CA 0.385 62.467 62.100 -0.029 0.000 0.944 39 T CB -0.034 68.812 68.868 -0.036 0.000 1.800 39 T HN 1.004 nan 8.240 nan 0.000 0.590 40 S N -1.061 114.616 115.700 -0.038 0.000 2.527 40 S HA 0.320 4.790 4.470 0.000 0.000 0.222 40 S C 1.933 176.509 174.600 -0.040 0.000 0.985 40 S CA 0.317 58.497 58.200 -0.033 0.000 0.921 40 S CB -0.926 62.257 63.200 -0.028 0.000 0.772 40 S HN 1.963 nan 8.310 nan 0.000 0.529 41 G N 2.046 110.806 108.800 -0.067 0.000 2.168 41 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 41 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 41 G C 0.269 175.206 174.900 0.063 0.000 0.997 41 G CA 0.631 45.687 45.100 -0.072 0.000 0.708 41 G HN 1.027 nan 8.290 nan 0.000 0.520 42 T N -3.035 111.504 114.554 -0.024 0.000 2.770 42 T HA 0.517 4.867 4.350 0.000 0.000 0.281 42 T C 1.400 175.800 174.700 -0.499 0.000 0.981 42 T CA 0.444 62.474 62.100 -0.117 0.000 0.955 42 T CB 1.420 70.222 68.868 -0.109 0.000 1.060 42 T HN 0.182 nan 8.240 nan 0.000 0.531 43 K N 0.306 120.248 120.400 -0.764 0.000 2.211 43 K HA -0.098 4.222 4.320 0.000 0.000 0.203 43 K C 2.029 178.438 176.600 -0.319 0.000 1.050 43 K CA 1.251 57.066 56.287 -0.787 0.000 0.945 43 K CB -0.002 32.211 32.500 -0.478 0.000 0.732 43 K HN 0.769 nan 8.250 nan 0.000 0.451 44 E N -0.444 119.629 120.200 -0.212 0.000 2.400 44 E HA -0.080 4.270 4.350 0.000 0.000 0.195 44 E C -0.068 176.480 176.600 -0.086 0.000 1.012 44 E CA 0.534 56.865 56.400 -0.115 0.000 0.875 44 E CB 0.219 29.869 29.700 -0.083 0.000 0.859 44 E HN 0.096 nan 8.360 nan 0.000 0.498 45 D N 1.875 122.216 120.400 -0.099 0.000 2.739 45 D HA 0.211 4.851 4.640 0.000 0.000 0.335 45 D C -2.587 173.672 176.300 -0.069 0.000 1.216 45 D CA -2.337 51.624 54.000 -0.065 0.000 0.808 45 D CB 0.978 41.747 40.800 -0.052 0.000 1.121 45 D HN -0.067 nan 8.370 nan 0.000 0.499 46 P HA 0.141 nan 4.420 nan 0.000 0.274 46 P C -0.211 177.057 177.300 -0.053 0.000 1.246 46 P CA -0.518 62.554 63.100 -0.046 0.000 0.795 46 P CB 0.984 32.691 31.700 0.012 0.000 1.006 47 N N 1.336 119.960 118.700 -0.128 0.000 2.470 47 N HA 0.137 4.877 4.740 0.000 0.000 0.268 47 N C -0.164 175.386 175.510 0.066 0.000 1.136 47 N CA -0.053 52.960 53.050 -0.062 0.000 0.961 47 N CB 0.323 38.716 38.487 -0.156 0.000 1.067 47 N HN 0.354 nan 8.380 nan 0.000 0.468 48 L N 2.801 124.066 121.223 0.070 0.000 2.268 48 L HA 0.260 4.600 4.340 0.000 0.000 0.289 48 L C -0.076 176.856 176.870 0.104 0.000 1.064 48 L CA -0.688 54.204 54.840 0.086 0.000 0.824 48 L CB 0.834 42.927 42.059 0.055 0.000 1.202 48 L HN 0.104 nan 8.230 nan 0.000 0.433 49 V N 5.647 125.638 119.914 0.129 0.000 2.320 49 V HA 0.232 4.352 4.120 0.000 0.000 0.265 49 V C -2.019 174.122 176.094 0.077 0.000 1.048 49 V CA -1.662 60.700 62.300 0.104 0.000 0.865 49 V CB 0.732 32.621 31.823 0.110 0.000 1.043 49 V HN 0.554 nan 8.190 nan 0.000 0.474 50 P HA 0.299 nan 4.420 nan 0.000 0.275 50 P C -0.414 176.919 177.300 0.056 0.000 1.227 50 P CA 0.161 63.317 63.100 0.092 0.000 0.781 50 P CB 1.011 32.799 31.700 0.148 0.000 0.906 51 S N 2.172 117.896 115.700 0.040 0.000 2.541 51 S HA 0.426 4.896 4.470 0.000 0.000 0.271 51 S C 0.059 174.607 174.600 -0.087 0.000 1.133 51 S CA -0.684 57.485 58.200 -0.052 0.000 0.876 51 S CB 0.763 63.937 63.200 -0.044 0.000 1.105 51 S HN 0.398 nan 8.310 nan 0.000 0.470 52 I N 2.782 123.245 120.570 -0.178 0.000 3.875 52 I HA 0.215 4.385 4.170 0.000 0.000 0.329 52 I C -0.035 175.863 176.117 -0.365 0.000 1.295 52 I CA 0.634 61.817 61.300 -0.195 0.000 1.129 52 I CB -0.184 37.713 38.000 -0.172 0.000 1.008 52 I HN 0.698 nan 8.210 nan 0.000 0.413 53 T N -0.462 113.882 114.554 -0.350 0.000 2.565 53 T HA 0.189 4.539 4.350 0.000 0.000 0.266 53 T C 0.606 175.164 174.700 -0.237 0.000 0.905 53 T CA -0.575 61.329 62.100 -0.328 0.000 1.122 53 T CB 0.622 69.422 68.868 -0.113 0.000 1.437 53 T HN 0.145 nan 8.240 nan 0.000 0.506 54 N N 1.236 119.907 118.700 -0.047 0.000 2.238 54 N HA 0.114 4.854 4.740 0.000 0.000 0.222 54 N C -0.475 175.072 175.510 0.061 0.000 1.133 54 N CA -0.379 52.704 53.050 0.055 0.000 0.854 54 N CB 0.248 38.811 38.487 0.128 0.000 1.041 54 N HN 0.748 nan 8.380 nan 0.000 0.510 55 K N -0.847 119.566 120.400 0.022 0.000 2.589 55 K HA 0.428 4.748 4.320 0.000 0.000 0.265 55 K C -1.506 175.202 176.600 0.181 0.000 0.935 55 K CA -0.859 55.442 56.287 0.023 0.000 0.850 55 K CB 2.005 34.402 32.500 -0.172 0.000 1.372 55 K HN -0.151 nan 8.250 nan 0.000 0.420 56 R N 2.537 123.147 120.500 0.182 0.000 2.698 56 R HA 0.461 4.801 4.340 0.000 0.000 0.275 56 R C -0.967 175.266 176.300 -0.112 0.000 1.001 56 R CA -0.839 55.302 56.100 0.070 0.000 0.896 56 R CB 1.734 32.011 30.300 -0.038 0.000 1.218 56 R HN 0.761 nan 8.270 nan 0.000 0.462 57 I N 2.967 123.255 120.570 -0.470 0.000 2.474 57 I HA 0.154 4.324 4.170 0.000 0.000 0.287 57 I C -0.013 175.819 176.117 -0.475 0.000 1.048 57 I CA -0.326 60.548 61.300 -0.710 0.000 1.383 57 I CB 1.418 38.854 38.000 -0.941 0.000 1.412 57 I HN 0.134 nan 8.210 nan 0.000 0.531 58 V N 5.048 124.559 119.914 -0.671 0.000 2.628 58 V HA 0.648 4.768 4.120 0.000 0.000 0.306 58 V C 0.365 176.000 176.094 -0.764 0.000 1.045 58 V CA -0.546 61.271 62.300 -0.806 0.000 0.905 58 V CB 1.792 32.820 31.823 -1.325 0.000 0.997 58 V HN 0.883 nan 8.190 nan 0.000 0.436 59 G N 1.738 110.160 108.800 -0.629 0.000 2.557 59 G HA2 0.488 4.448 3.960 0.000 0.000 0.310 59 G HA3 0.488 4.448 3.960 0.000 0.000 0.310 59 G C -0.946 173.537 174.900 -0.696 0.000 1.328 59 G CA -0.351 44.134 45.100 -1.026 0.000 0.945 59 G HN 0.818 nan 8.290 nan 0.000 0.494 60 C N 4.754 123.737 119.300 -0.530 0.000 2.264 60 C HA 0.568 5.028 4.460 0.000 0.000 0.324 60 C C 0.461 175.323 174.990 -0.214 0.000 1.267 60 C CA -0.875 58.011 59.018 -0.220 0.000 1.618 60 C CB -1.081 26.685 27.740 0.044 0.000 2.278 60 C HN 0.601 nan 8.230 nan 0.000 0.499 61 I N 7.736 128.211 120.570 -0.159 0.000 2.243 61 I HA 0.113 4.283 4.170 0.000 0.000 0.297 61 I C 1.486 177.571 176.117 -0.053 0.000 1.161 61 I CA -0.225 61.000 61.300 -0.125 0.000 1.298 61 I CB 0.224 38.165 38.000 -0.099 0.000 1.475 61 I HN 0.810 nan 8.210 nan 0.000 0.561 62 C N 3.424 122.699 119.300 -0.043 0.000 2.385 62 C HA -0.176 4.284 4.460 0.000 0.000 0.275 62 C C 1.141 176.126 174.990 -0.009 0.000 1.199 62 C CA 1.008 60.020 59.018 -0.010 0.000 1.782 62 C CB -1.234 26.499 27.740 -0.012 0.000 2.068 62 C HN 0.641 nan 8.230 nan 0.000 0.471 63 E N -1.482 118.707 120.200 -0.018 0.000 2.308 63 E HA 0.161 4.511 4.350 0.000 0.000 0.275 63 E C 0.209 176.800 176.600 -0.015 0.000 0.890 63 E CA -0.421 55.971 56.400 -0.013 0.000 0.754 63 E CB 1.345 31.039 29.700 -0.010 0.000 1.207 63 E HN 0.192 nan 8.360 nan 0.000 0.426 64 E N 1.426 121.619 120.200 -0.011 0.000 2.246 64 E HA -0.301 4.049 4.350 0.000 0.000 0.232 64 E C 0.071 176.664 176.600 -0.012 0.000 1.087 64 E CA 1.822 58.216 56.400 -0.010 0.000 0.964 64 E CB 0.102 29.799 29.700 -0.006 0.000 0.827 64 E HN 0.412 nan 8.360 nan 0.000 0.476 65 D N 0.504 120.898 120.400 -0.010 0.000 2.722 65 D HA 0.111 4.752 4.640 0.000 0.000 0.239 65 D C -0.696 175.598 176.300 -0.010 0.000 1.249 65 D CA -0.087 53.908 54.000 -0.009 0.000 0.830 65 D CB -0.202 40.595 40.800 -0.005 0.000 1.025 65 D HN 0.044 nan 8.370 nan 0.000 0.486 66 N N -0.332 118.357 118.700 -0.017 0.000 2.530 66 N HA 0.127 4.867 4.740 0.000 0.000 0.277 66 N C 1.060 176.560 175.510 -0.018 0.000 1.168 66 N CA -0.059 52.980 53.050 -0.020 0.000 0.979 66 N CB 1.363 39.831 38.487 -0.032 0.000 1.141 66 N HN -0.191 nan 8.380 nan 0.000 0.459 67 S N -0.785 114.909 115.700 -0.010 0.000 2.470 67 S HA 0.065 4.535 4.470 0.000 0.000 0.222 67 S C 0.405 175.008 174.600 0.005 0.000 1.024 67 S CA 0.287 58.488 58.200 0.001 0.000 0.931 67 S CB 0.253 63.458 63.200 0.008 0.000 0.791 67 S HN 0.504 nan 8.310 nan 0.000 0.513 68 T N 3.017 117.566 114.554 -0.008 0.000 2.767 68 T HA 0.517 4.867 4.350 0.000 0.000 0.288 68 T C -0.296 174.355 174.700 -0.082 0.000 0.963 68 T CA -0.327 61.769 62.100 -0.008 0.000 1.019 68 T CB 1.628 70.497 68.868 0.001 0.000 0.923 68 T HN -0.085 nan 8.240 nan 0.000 0.468 69 V N 4.833 124.662 119.914 -0.142 0.000 2.481 69 V HA 0.365 4.485 4.120 0.000 0.000 0.286 69 V C 0.162 175.907 176.094 -0.583 0.000 1.042 69 V CA -0.960 61.070 62.300 -0.450 0.000 0.928 69 V CB 1.308 32.700 31.823 -0.718 0.000 0.986 69 V HN 0.718 nan 8.190 nan 0.000 0.462 70 I N 3.696 123.958 120.570 -0.513 0.000 2.312 70 I HA 0.291 4.461 4.170 0.000 0.000 0.291 70 I C -0.460 175.431 176.117 -0.376 0.000 1.031 70 I CA -0.368 60.769 61.300 -0.272 0.000 1.293 70 I CB 0.810 38.776 38.000 -0.058 0.000 1.403 70 I HN 0.668 nan 8.210 nan 0.000 0.484 71 W N 8.402 129.715 121.300 0.022 0.000 2.469 71 W HA 0.604 5.264 4.660 0.000 0.000 0.320 71 W C -0.288 176.247 176.519 0.027 0.000 1.086 71 W CA -0.579 56.701 57.345 -0.108 0.000 1.211 71 W CB 1.275 30.638 29.460 -0.163 0.000 1.298 71 W HN 0.359 nan 8.180 nan 0.000 0.525 72 F N -0.336 119.632 119.950 0.028 0.000 2.703 72 F HA 0.512 5.039 4.527 0.000 0.000 0.308 72 F C -1.492 174.273 175.800 -0.059 0.000 1.126 72 F CA -2.516 55.486 58.000 0.004 0.000 0.959 72 F CB 0.560 39.579 39.000 0.032 0.000 1.297 72 F HN 0.273 nan 8.300 nan 0.000 0.441 73 W N 3.916 125.290 121.300 0.124 0.000 2.311 73 W HA 0.558 5.218 4.660 0.000 0.000 0.310 73 W C -0.474 176.036 176.519 -0.016 0.000 1.274 73 W CA -0.545 56.755 57.345 -0.075 0.000 1.215 73 W CB 1.285 30.665 29.460 -0.133 0.000 1.227 73 W HN 0.505 nan 8.180 nan 0.000 0.523 74 L N 5.683 126.978 121.223 0.121 0.000 2.275 74 L HA 0.350 4.690 4.340 0.000 0.000 0.288 74 L C 0.054 176.931 176.870 0.010 0.000 1.046 74 L CA -0.458 54.480 54.840 0.164 0.000 0.805 74 L CB 0.424 42.540 42.059 0.095 0.000 1.193 74 L HN 0.440 nan 8.230 nan 0.000 0.426 75 H N 3.568 122.763 119.070 0.207 0.000 2.567 75 H HA 0.210 4.766 4.556 0.000 0.000 0.345 75 H C -0.689 174.711 175.328 0.120 0.000 1.169 75 H CA -0.841 55.291 56.048 0.141 0.000 1.227 75 H CB 1.954 31.778 29.762 0.104 0.000 1.607 75 H HN 0.449 nan 8.280 nan 0.000 0.534 76 K N 0.899 121.443 120.400 0.240 0.000 2.447 76 K HA 0.282 4.602 4.320 0.000 0.000 0.281 76 K C 0.223 176.915 176.600 0.154 0.000 1.031 76 K CA 0.630 57.017 56.287 0.168 0.000 1.019 76 K CB 0.045 32.636 32.500 0.151 0.000 0.918 76 K HN 0.904 nan 8.250 nan 0.000 0.476 77 G N 2.935 111.813 108.800 0.129 0.000 2.366 77 G HA2 -0.094 3.866 3.960 0.000 0.000 0.190 77 G HA3 -0.094 3.866 3.960 0.000 0.000 0.190 77 G C -1.228 173.735 174.900 0.105 0.000 1.299 77 G CA -0.795 44.367 45.100 0.104 0.000 1.056 77 G HN 0.552 nan 8.290 nan 0.000 0.468 78 E N 0.300 120.559 120.200 0.098 0.000 2.342 78 E HA 0.527 4.877 4.350 0.000 0.000 0.257 78 E C 0.703 177.383 176.600 0.135 0.000 1.150 78 E CA 0.087 56.546 56.400 0.099 0.000 0.926 78 E CB 1.429 31.177 29.700 0.079 0.000 1.074 78 E HN 0.876 nan 8.360 nan 0.000 0.449 79 A N 1.955 124.860 122.820 0.142 0.000 2.520 79 A HA 0.030 4.350 4.320 0.000 0.000 0.245 79 A C -0.007 177.703 177.584 0.210 0.000 1.072 79 A CA 0.359 52.515 52.037 0.197 0.000 0.761 79 A CB 0.142 19.270 19.000 0.214 0.000 1.004 79 A HN 0.472 nan 8.150 nan 0.000 0.499 80 Q N 0.961 120.895 119.800 0.223 0.000 2.241 80 Q HA 0.567 4.907 4.340 0.000 0.000 0.262 80 Q C -0.453 175.594 176.000 0.079 0.000 1.014 80 Q CA -0.827 55.065 55.803 0.147 0.000 0.885 80 Q CB 1.742 30.596 28.738 0.194 0.000 1.311 80 Q HN 0.765 nan 8.270 nan 0.000 0.461 81 R N 0.013 120.445 120.500 -0.114 0.000 2.732 81 R HA 0.404 4.744 4.340 0.000 0.000 0.278 81 R C -0.607 175.491 176.300 -0.337 0.000 0.976 81 R CA -0.752 55.204 56.100 -0.240 0.000 0.963 81 R CB 1.546 31.634 30.300 -0.354 0.000 1.150 81 R HN 0.706 nan 8.270 nan 0.000 0.478 82 C N 3.295 122.485 119.300 -0.183 0.000 2.634 82 C HA 0.143 4.603 4.460 0.000 0.000 0.418 82 C C -1.037 173.772 174.990 -0.302 0.000 1.373 82 C CA -1.360 57.480 59.018 -0.298 0.000 1.756 82 C CB -0.110 27.697 27.740 0.111 0.000 2.589 82 C HN 0.599 nan 8.230 nan 0.000 0.602 83 P HA -0.089 nan 4.420 nan 0.000 0.223 83 P C 1.480 178.715 177.300 -0.108 0.000 1.144 83 P CA 1.492 64.469 63.100 -0.204 0.000 0.783 83 P CB 0.166 31.768 31.700 -0.163 0.000 0.771 84 S N -1.492 114.159 115.700 -0.082 0.000 2.510 84 S HA -0.034 4.436 4.470 0.000 0.000 0.230 84 S C 1.750 176.328 174.600 -0.037 0.000 1.066 84 S CA 0.893 59.067 58.200 -0.044 0.000 0.941 84 S CB -0.691 62.494 63.200 -0.025 0.000 0.829 84 S HN 0.326 nan 8.310 nan 0.000 0.530 85 C N -0.271 119.011 119.300 -0.031 0.000 3.228 85 C HA 0.746 5.206 4.460 0.000 0.000 0.290 85 C C 1.892 176.856 174.990 -0.044 0.000 1.301 85 C CA 0.089 59.093 59.018 -0.023 0.000 1.703 85 C CB -0.425 27.316 27.740 0.001 0.000 2.141 85 C HN 0.819 nan 8.230 nan 0.000 0.656 86 G N 1.198 109.947 108.800 -0.085 0.000 2.184 86 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 86 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 86 G C 0.131 174.899 174.900 -0.220 0.000 0.975 86 G CA 0.636 45.641 45.100 -0.159 0.000 0.642 86 G HN 0.632 nan 8.290 nan 0.000 0.536 87 T N 1.171 115.671 114.554 -0.091 0.000 2.946 87 T HA 0.357 4.707 4.350 0.000 0.000 0.311 87 T C 0.389 174.949 174.700 -0.234 0.000 1.063 87 T CA 0.497 62.531 62.100 -0.109 0.000 1.139 87 T CB 0.298 69.134 68.868 -0.054 0.000 0.994 87 T HN 0.417 nan 8.240 nan 0.000 0.547 88 H N 1.083 120.014 119.070 -0.231 0.000 2.467 88 H HA 0.511 5.067 4.556 0.000 0.000 0.331 88 H C -0.903 174.188 175.328 -0.396 0.000 1.120 88 H CA -0.095 55.854 56.048 -0.164 0.000 1.270 88 H CB 0.611 30.318 29.762 -0.091 0.000 1.466 88 H HN 0.547 nan 8.280 nan 0.000 0.504 89 Y N 0.547 120.971 120.300 0.207 0.000 2.492 89 Y HA 0.336 4.886 4.550 0.000 0.000 0.346 89 Y C -0.303 175.694 175.900 0.162 0.000 0.997 89 Y CA -1.002 57.201 58.100 0.172 0.000 1.025 89 Y CB 2.026 40.605 38.460 0.198 0.000 1.263 89 Y HN 0.467 nan 8.280 nan 0.000 0.454 90 K N 2.736 123.285 120.400 0.248 0.000 2.507 90 K HA 0.564 4.884 4.320 0.000 0.000 0.251 90 K C -1.759 174.937 176.600 0.160 0.000 0.943 90 K CA -0.777 55.621 56.287 0.185 0.000 0.794 90 K CB 1.582 34.157 32.500 0.124 0.000 1.188 90 K HN 0.650 nan 8.250 nan 0.000 0.428 91 L N 3.739 125.053 121.223 0.151 0.000 2.467 91 L HA 0.396 4.736 4.340 0.000 0.000 0.270 91 L C -0.999 175.932 176.870 0.102 0.000 1.205 91 L CA 0.343 55.255 54.840 0.120 0.000 0.828 91 L CB 1.280 43.410 42.059 0.118 0.000 1.101 91 L HN 0.496 nan 8.230 nan 0.000 0.479 92 V N 3.468 123.436 119.914 0.089 0.000 3.120 92 V HA 0.440 4.560 4.120 0.000 0.000 0.303 92 V C -2.461 173.683 176.094 0.084 0.000 1.238 92 V CA -1.166 61.184 62.300 0.083 0.000 1.008 92 V CB 2.392 34.258 31.823 0.071 0.000 1.064 92 V HN 0.741 nan 8.190 nan 0.000 0.434 93 P HA 0.154 nan 4.420 nan 0.000 0.276 93 P C -0.634 176.728 177.300 0.103 0.000 1.230 93 P CA 0.076 63.241 63.100 0.109 0.000 0.776 93 P CB 0.553 32.343 31.700 0.149 0.000 0.888 94 H N 2.307 121.366 119.070 -0.019 0.000 2.671 94 H HA 0.041 4.597 4.556 0.000 0.000 0.372 94 H C 1.052 176.366 175.328 -0.023 0.000 1.227 94 H CA 0.049 56.073 56.048 -0.040 0.000 1.426 94 H CB 1.052 30.767 29.762 -0.079 0.000 1.480 94 H HN 0.311 nan 8.280 nan 0.000 0.611 95 Q N 1.211 120.717 119.800 -0.489 0.000 2.297 95 Q HA -0.075 4.265 4.340 0.000 0.000 0.208 95 Q C 1.341 177.265 176.000 -0.126 0.000 0.981 95 Q CA 0.805 56.420 55.803 -0.313 0.000 0.876 95 Q CB 0.148 28.636 28.738 -0.416 0.000 0.921 95 Q HN 0.498 nan 8.270 nan 0.000 0.446 96 L N -0.641 120.570 121.223 -0.021 0.000 2.629 96 L HA 0.313 4.653 4.340 0.000 0.000 0.230 96 L C 0.347 177.272 176.870 0.092 0.000 1.151 96 L CA 0.253 55.131 54.840 0.063 0.000 0.924 96 L CB -1.526 40.600 42.059 0.112 0.000 1.137 96 L HN 0.178 nan 8.230 nan 0.000 0.457 97 A N 0.252 123.136 122.820 0.106 0.000 2.511 97 A HA -0.256 4.064 4.320 0.000 0.000 0.297 97 A C 0.358 178.101 177.584 0.266 0.000 1.476 97 A CA 1.313 53.449 52.037 0.165 0.000 0.757 97 A CB -1.981 17.078 19.000 0.099 0.000 1.072 97 A HN 0.770 nan 8.150 nan 0.000 0.413 98 H N 0.000 119.100 119.070 0.051 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.071 56.048 0.039 0.000 1.023 98 H CB 0.000 29.780 29.762 0.031 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496