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 1hst_1_A DATA FIRST_RESID 24 DATA SEQUENCE SHPTYSEMIA AAIRAEKSRG GSSRQSIQKY IKSHYKVGHN ADLQIKLSIR DATA SEQUENCE RLLAAGVLKQ TKGVGASGSF RLAK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.000 24 S C 0.000 174.498 174.600 -0.170 0.000 0.000 24 S CA 0.000 58.054 58.200 -0.243 0.000 0.000 24 S CB 0.000 63.122 63.200 -0.130 0.000 0.000 25 H N -1.650 117.419 119.070 -0.003 0.000 2.950 25 H HA 0.735 5.282 4.556 -0.016 0.000 0.307 25 H C -3.299 171.984 175.328 -0.076 0.000 1.403 25 H CA -1.437 54.611 56.048 0.000 0.000 1.145 25 H CB -0.647 29.084 29.762 -0.052 0.000 1.844 25 H HN 0.499 nan 8.280 nan 0.000 0.515 26 P HA 0.149 nan 4.420 nan 0.000 0.286 26 P C -0.190 177.090 177.300 -0.033 0.000 1.293 26 P CA -0.359 62.740 63.100 -0.002 0.000 0.770 26 P CB 0.210 31.898 31.700 -0.020 0.000 1.206 27 T N -2.839 111.692 114.554 -0.039 0.000 2.855 27 T HA -0.016 4.324 4.350 -0.017 0.000 0.314 27 T C 1.084 175.681 174.700 -0.173 0.000 1.077 27 T CA 0.067 62.151 62.100 -0.026 0.000 1.095 27 T CB -0.214 68.665 68.868 0.018 0.000 0.987 27 T HN 0.238 nan 8.240 nan 0.000 0.546 28 Y N 1.545 121.802 120.300 -0.072 0.000 2.114 28 Y HA -0.203 4.337 4.550 -0.017 0.000 0.282 28 Y C 3.168 179.000 175.900 -0.114 0.000 1.165 28 Y CA 2.477 60.503 58.100 -0.124 0.000 1.148 28 Y CB -0.704 37.701 38.460 -0.092 0.000 0.972 28 Y HN 0.820 nan 8.280 nan 0.000 0.504 29 S N -0.603 115.129 115.700 0.053 0.000 2.399 29 S HA -0.213 4.246 4.470 -0.017 0.000 0.231 29 S C 1.773 176.347 174.600 -0.042 0.000 1.022 29 S CA 1.500 59.699 58.200 -0.001 0.000 0.983 29 S CB -0.343 62.859 63.200 0.002 0.000 0.803 29 S HN 0.533 nan 8.310 nan 0.000 0.480 30 E N 0.714 120.874 120.200 -0.067 0.000 2.158 30 E HA 0.096 4.436 4.350 -0.017 0.000 0.191 30 E C 2.032 178.564 176.600 -0.113 0.000 0.982 30 E CA 0.591 56.951 56.400 -0.067 0.000 0.823 30 E CB -0.139 29.529 29.700 -0.053 0.000 0.766 30 E HN 0.526 nan 8.360 nan 0.000 0.468 31 M N 0.189 119.638 119.600 -0.251 0.000 2.175 31 M HA -0.122 4.348 4.480 -0.017 0.000 0.264 31 M C 2.154 178.378 176.300 -0.126 0.000 1.063 31 M CA 1.209 56.282 55.300 -0.377 0.000 1.119 31 M CB -0.117 32.024 32.600 -0.766 0.000 1.377 31 M HN 0.138 nan 8.290 nan 0.000 0.415 32 I N 0.034 120.553 120.570 -0.084 0.000 2.315 32 I HA -0.212 3.948 4.170 -0.017 0.000 0.248 32 I C 2.682 178.776 176.117 -0.039 0.000 1.117 32 I CA 1.057 62.338 61.300 -0.032 0.000 1.404 32 I CB -0.519 37.466 38.000 -0.025 0.000 1.071 32 I HN 0.229 nan 8.210 nan 0.000 0.419 33 A N 0.781 123.578 122.820 -0.038 0.000 1.930 33 A HA -0.114 4.196 4.320 -0.017 0.000 0.217 33 A C 2.543 180.107 177.584 -0.033 0.000 1.175 33 A CA 1.682 53.701 52.037 -0.031 0.000 0.627 33 A CB -0.692 18.295 19.000 -0.020 0.000 0.815 33 A HN 0.418 nan 8.150 nan 0.000 0.443 34 A N 0.003 122.821 122.820 -0.002 0.000 1.902 34 A HA 0.161 4.471 4.320 -0.017 0.000 0.217 34 A C 2.494 179.990 177.584 -0.146 0.000 1.181 34 A CA 1.994 54.050 52.037 0.032 0.000 0.623 34 A CB -1.028 18.107 19.000 0.225 0.000 0.818 34 A HN 1.080 nan 8.150 nan 0.000 0.443 35 A N -0.402 122.282 122.820 -0.227 0.000 1.978 35 A HA -0.090 4.219 4.320 -0.017 0.000 0.220 35 A C 2.087 179.429 177.584 -0.403 0.000 1.170 35 A CA 1.676 53.341 52.037 -0.621 0.000 0.636 35 A CB -0.500 18.414 19.000 -0.144 0.000 0.810 35 A HN 0.525 nan 8.150 nan 0.000 0.448 36 I N -1.944 118.515 120.570 -0.184 0.000 2.585 36 I HA -0.083 4.077 4.170 -0.017 0.000 0.254 36 I C 2.608 178.666 176.117 -0.098 0.000 1.129 36 I CA 0.440 61.680 61.300 -0.099 0.000 1.455 36 I CB -0.228 37.755 38.000 -0.029 0.000 1.111 36 I HN 0.219 nan 8.210 nan 0.000 0.433 37 R N 1.000 121.445 120.500 -0.093 0.000 2.127 37 R HA -0.127 4.203 4.340 -0.017 0.000 0.238 37 R C 2.183 178.440 176.300 -0.072 0.000 1.134 37 R CA 1.473 57.537 56.100 -0.061 0.000 0.975 37 R CB -0.342 29.935 30.300 -0.039 0.000 0.865 37 R HN 0.320 nan 8.270 nan 0.000 0.447 38 A N 0.710 123.450 122.820 -0.133 0.000 2.209 38 A HA -0.059 4.251 4.320 -0.017 0.000 0.212 38 A C 0.540 178.088 177.584 -0.059 0.000 1.158 38 A CA 0.244 52.225 52.037 -0.093 0.000 0.742 38 A CB -0.064 18.845 19.000 -0.151 0.000 0.790 38 A HN 0.123 nan 8.150 nan 0.000 0.472 39 E N 1.148 121.305 120.200 -0.071 0.000 2.331 39 E HA 0.304 4.644 4.350 -0.017 0.000 0.272 39 E C -0.538 176.055 176.600 -0.012 0.000 1.036 39 E CA -0.169 56.212 56.400 -0.032 0.000 0.864 39 E CB 0.516 30.198 29.700 -0.030 0.000 1.035 39 E HN 0.028 nan 8.360 nan 0.000 0.408 40 K N 2.439 122.840 120.400 0.002 0.000 2.316 40 K HA 0.468 4.777 4.320 -0.017 0.000 0.267 40 K C -1.051 175.549 176.600 0.001 0.000 1.025 40 K CA -0.456 55.832 56.287 0.002 0.000 0.896 40 K CB 1.267 33.772 32.500 0.008 0.000 1.124 40 K HN 0.400 nan 8.250 nan 0.000 0.451 41 S N 1.513 117.211 115.700 -0.002 0.000 2.565 41 S HA 0.201 4.661 4.470 -0.017 0.000 0.274 41 S C -0.654 173.942 174.600 -0.007 0.000 1.144 41 S CA -0.926 57.272 58.200 -0.005 0.000 0.849 41 S CB 0.819 64.015 63.200 -0.007 0.000 1.103 41 S HN 0.663 nan 8.310 nan 0.000 0.455 42 R N 2.104 122.599 120.500 -0.008 0.000 3.907 42 R HA 0.431 4.761 4.340 -0.017 0.000 0.241 42 R C 0.872 177.163 176.300 -0.015 0.000 1.784 42 R CA 0.280 56.375 56.100 -0.010 0.000 1.509 42 R CB -0.511 29.784 30.300 -0.008 0.000 1.275 42 R HN 0.542 nan 8.270 nan 0.000 0.642 43 G N -0.866 107.923 108.800 -0.019 0.000 3.364 43 G HA2 0.474 4.424 3.960 -0.017 0.000 0.137 43 G HA3 0.474 4.424 3.960 -0.017 0.000 0.137 43 G C -0.163 174.719 174.900 -0.029 0.000 1.298 43 G CA 0.147 45.229 45.100 -0.031 0.000 1.341 43 G HN 0.553 nan 8.290 nan 0.000 0.718 44 G N -0.775 108.007 108.800 -0.030 0.000 2.360 44 G HA2 0.476 4.426 3.960 -0.017 0.000 0.276 44 G HA3 0.476 4.426 3.960 -0.017 0.000 0.276 44 G C -1.277 173.616 174.900 -0.012 0.000 1.256 44 G CA 0.528 45.619 45.100 -0.014 0.000 0.890 44 G HN 0.984 nan 8.290 nan 0.000 0.486 45 S N -0.235 115.476 115.700 0.019 0.000 2.617 45 S HA 0.708 5.168 4.470 -0.017 0.000 0.283 45 S C 0.614 175.232 174.600 0.029 0.000 1.189 45 S CA 0.153 58.374 58.200 0.034 0.000 1.036 45 S CB 1.368 64.607 63.200 0.064 0.000 1.014 45 S HN 1.386 nan 8.310 nan 0.000 0.522 46 S N 1.473 117.190 115.700 0.029 0.000 2.672 46 S HA 0.400 4.860 4.470 -0.017 0.000 0.276 46 S C 0.942 175.624 174.600 0.137 0.000 1.207 46 S CA -0.757 57.454 58.200 0.019 0.000 1.002 46 S CB 0.847 64.048 63.200 0.002 0.000 0.998 46 S HN 0.715 nan 8.310 nan 0.000 0.542 47 R N 0.352 120.971 120.500 0.198 0.000 2.170 47 R HA -0.170 4.160 4.340 -0.017 0.000 0.242 47 R C 2.115 178.490 176.300 0.124 0.000 1.145 47 R CA 1.978 58.204 56.100 0.210 0.000 0.984 47 R CB -0.398 30.030 30.300 0.213 0.000 0.869 47 R HN 0.802 nan 8.270 nan 0.000 0.455 48 Q N -0.820 119.034 119.800 0.091 0.000 2.046 48 Q HA -0.057 4.272 4.340 -0.017 0.000 0.200 48 Q C 2.150 178.198 176.000 0.079 0.000 0.975 48 Q CA 1.947 57.793 55.803 0.071 0.000 0.836 48 Q CB -0.026 28.741 28.738 0.049 0.000 0.896 48 Q HN 0.163 nan 8.270 nan 0.000 0.428 49 S N 0.669 116.416 115.700 0.079 0.000 2.365 49 S HA -0.162 4.298 4.470 -0.017 0.000 0.225 49 S C 1.959 176.633 174.600 0.124 0.000 1.039 49 S CA 1.327 59.580 58.200 0.089 0.000 1.033 49 S CB -0.344 62.897 63.200 0.068 0.000 0.887 49 S HN 0.282 nan 8.310 nan 0.000 0.447 50 I N 1.589 122.231 120.570 0.120 0.000 2.353 50 I HA -0.178 3.982 4.170 -0.017 0.000 0.248 50 I C 2.651 178.862 176.117 0.157 0.000 1.119 50 I CA 0.947 62.327 61.300 0.133 0.000 1.417 50 I CB -0.401 37.665 38.000 0.109 0.000 1.078 50 I HN 0.334 nan 8.210 nan 0.000 0.421 51 Q N 0.999 120.873 119.800 0.124 0.000 2.079 51 Q HA -0.163 4.167 4.340 -0.017 0.000 0.200 51 Q C 2.085 178.150 176.000 0.108 0.000 0.974 51 Q CA 1.040 56.908 55.803 0.108 0.000 0.840 51 Q CB -0.280 28.505 28.738 0.077 0.000 0.898 51 Q HN 0.496 nan 8.270 nan 0.000 0.430 52 K N 0.249 120.709 120.400 0.100 0.000 2.147 52 K HA -0.176 4.134 4.320 -0.017 0.000 0.205 52 K C 1.972 178.624 176.600 0.087 0.000 1.049 52 K CA 1.097 57.428 56.287 0.072 0.000 0.936 52 K CB -0.209 32.327 32.500 0.060 0.000 0.722 52 K HN 0.228 nan 8.250 nan 0.000 0.446 53 Y N 1.741 122.066 120.300 0.042 0.000 2.153 53 Y HA -0.126 4.415 4.550 -0.017 0.000 0.289 53 Y C 2.019 178.002 175.900 0.137 0.000 1.127 53 Y CA 1.165 59.309 58.100 0.073 0.000 1.131 53 Y CB -0.190 38.355 38.460 0.142 0.000 0.995 53 Y HN -0.122 nan 8.280 nan 0.000 0.505 54 I N 0.351 121.151 120.570 0.384 0.000 2.163 54 I HA -0.350 3.810 4.170 -0.017 0.000 0.243 54 I C 2.278 178.502 176.117 0.179 0.000 1.085 54 I CA 1.800 63.309 61.300 0.348 0.000 1.347 54 I CB -0.425 37.688 38.000 0.188 0.000 1.044 54 I HN 0.209 nan 8.210 nan 0.000 0.408 55 K N 0.599 121.042 120.400 0.073 0.000 2.097 55 K HA -0.107 4.202 4.320 -0.017 0.000 0.205 55 K C 1.975 178.535 176.600 -0.067 0.000 1.050 55 K CA 1.751 58.044 56.287 0.011 0.000 0.938 55 K CB -0.170 32.331 32.500 0.002 0.000 0.718 55 K HN 0.373 nan 8.250 nan 0.000 0.442 56 S N 0.035 115.628 115.700 -0.178 0.000 2.603 56 S HA -0.001 4.459 4.470 -0.017 0.000 0.220 56 S C 0.989 175.300 174.600 -0.483 0.000 0.967 56 S CA 0.319 58.326 58.200 -0.322 0.000 0.920 56 S CB -0.108 62.846 63.200 -0.409 0.000 0.773 56 S HN 0.278 nan 8.310 nan 0.000 0.529 57 H N -0.752 118.144 119.070 -0.291 0.000 3.360 57 H HA 0.402 4.947 4.556 -0.017 0.000 0.262 57 H C -0.870 174.096 175.328 -0.605 0.000 1.149 57 H CA -0.240 55.498 56.048 -0.517 0.000 1.181 57 H CB 0.478 29.721 29.762 -0.866 0.000 1.564 57 H HN 0.432 nan 8.280 nan 0.000 0.565 58 Y N -0.143 120.150 120.300 -0.011 0.000 2.609 58 Y HA 0.364 4.904 4.550 -0.017 0.000 0.342 58 Y C 0.196 176.092 175.900 -0.005 0.000 1.058 58 Y CA -1.235 56.861 58.100 -0.007 0.000 1.055 58 Y CB 1.227 39.656 38.460 -0.052 0.000 1.292 58 Y HN -0.361 nan 8.280 nan 0.000 0.476 59 K N 1.989 122.523 120.400 0.222 0.000 2.222 59 K HA 0.360 4.670 4.320 -0.017 0.000 0.243 59 K C -1.007 175.729 176.600 0.226 0.000 1.160 59 K CA -0.227 56.157 56.287 0.160 0.000 1.090 59 K CB -0.594 31.979 32.500 0.122 0.000 1.694 59 K HN 0.497 nan 8.250 nan 0.000 0.361 60 V N -0.785 119.193 119.914 0.106 0.000 2.837 60 V HA 0.801 4.911 4.120 -0.017 0.000 0.310 60 V C 0.831 176.940 176.094 0.026 0.000 1.059 60 V CA -0.944 61.389 62.300 0.056 0.000 1.004 60 V CB 1.409 33.203 31.823 -0.048 0.000 1.045 60 V HN 0.434 nan 8.190 nan 0.000 0.465 61 G N -0.396 108.432 108.800 0.048 0.000 2.568 61 G HA2 0.396 4.345 3.960 -0.017 0.000 0.293 61 G HA3 0.396 4.345 3.960 -0.017 0.000 0.293 61 G C 0.082 174.896 174.900 -0.144 0.000 1.347 61 G CA -0.426 44.656 45.100 -0.031 0.000 1.039 61 G HN 0.904 nan 8.290 nan 0.000 0.523 62 H N -0.780 118.324 119.070 0.057 0.000 2.547 62 H HA 0.063 4.608 4.556 -0.018 0.000 0.272 62 H C 1.359 176.705 175.328 0.030 0.000 0.989 62 H CA 0.573 56.644 56.048 0.039 0.000 1.214 62 H CB 0.438 30.216 29.762 0.028 0.000 1.389 62 H HN 0.180 nan 8.280 nan 0.000 0.577 63 N N 0.132 118.883 118.700 0.084 0.000 2.276 63 N HA 0.112 4.842 4.740 -0.017 0.000 0.212 63 N C 1.312 176.812 175.510 -0.016 0.000 1.127 63 N CA 0.465 53.536 53.050 0.036 0.000 0.834 63 N CB 0.537 39.037 38.487 0.022 0.000 1.014 63 N HN 0.334 nan 8.380 nan 0.000 0.491 64 A N 1.388 124.217 122.820 0.014 0.000 1.933 64 A HA -0.197 4.112 4.320 -0.017 0.000 0.218 64 A C 1.875 179.448 177.584 -0.019 0.000 1.175 64 A CA 1.627 53.682 52.037 0.030 0.000 0.628 64 A CB -0.248 18.814 19.000 0.104 0.000 0.814 64 A HN 0.358 nan 8.150 nan 0.000 0.444 65 D N 0.879 121.278 120.400 -0.003 0.000 2.106 65 D HA -0.241 4.389 4.640 -0.017 0.000 0.191 65 D C 1.864 178.138 176.300 -0.043 0.000 0.997 65 D CA 1.655 55.653 54.000 -0.004 0.000 0.834 65 D CB -0.991 39.819 40.800 0.016 0.000 0.956 65 D HN 0.461 nan 8.370 nan 0.000 0.448 66 L N -0.073 121.113 121.223 -0.062 0.000 1.976 66 L HA -0.204 4.126 4.340 -0.017 0.000 0.209 66 L C 2.961 179.730 176.870 -0.170 0.000 1.071 66 L CA 1.675 56.461 54.840 -0.089 0.000 0.746 66 L CB -0.640 41.379 42.059 -0.068 0.000 0.890 66 L HN 0.075 nan 8.230 nan 0.000 0.432 67 Q N -0.210 119.413 119.800 -0.294 0.000 2.135 67 Q HA -0.202 4.128 4.340 -0.017 0.000 0.204 67 Q C 2.229 177.908 176.000 -0.535 0.000 0.981 67 Q CA 1.437 56.883 55.803 -0.596 0.000 0.856 67 Q CB -0.098 27.926 28.738 -1.190 0.000 0.902 67 Q HN 0.543 nan 8.270 nan 0.000 0.425 68 I N 0.573 120.986 120.570 -0.263 0.000 2.353 68 I HA -0.254 3.906 4.170 -0.017 0.000 0.248 68 I C 1.989 178.056 176.117 -0.083 0.000 1.119 68 I CA 1.040 62.300 61.300 -0.066 0.000 1.417 68 I CB -0.118 37.912 38.000 0.049 0.000 1.078 68 I HN 0.116 nan 8.210 nan 0.000 0.421 69 K N 0.320 120.670 120.400 -0.084 0.000 2.057 69 K HA -0.175 4.135 4.320 -0.017 0.000 0.206 69 K C 2.097 178.640 176.600 -0.095 0.000 1.050 69 K CA 1.129 57.373 56.287 -0.071 0.000 0.935 69 K CB -0.404 32.070 32.500 -0.042 0.000 0.715 69 K HN 0.116 nan 8.250 nan 0.000 0.439 70 L N 1.880 123.035 121.223 -0.112 0.000 1.970 70 L HA -0.208 4.122 4.340 -0.017 0.000 0.212 70 L C 2.161 178.968 176.870 -0.104 0.000 1.071 70 L CA 1.889 56.666 54.840 -0.106 0.000 0.751 70 L CB -0.763 41.222 42.059 -0.125 0.000 0.889 70 L HN 0.064 nan 8.230 nan 0.000 0.432 71 S N -0.358 115.276 115.700 -0.110 0.000 2.370 71 S HA -0.209 4.250 4.470 -0.017 0.000 0.226 71 S C 2.044 176.577 174.600 -0.113 0.000 1.033 71 S CA 1.836 59.990 58.200 -0.076 0.000 1.011 71 S CB -0.631 62.558 63.200 -0.019 0.000 0.852 71 S HN 0.463 nan 8.310 nan 0.000 0.457 72 I N 1.341 121.811 120.570 -0.166 0.000 2.208 72 I HA -0.215 3.945 4.170 -0.017 0.000 0.245 72 I C 2.720 178.689 176.117 -0.246 0.000 1.097 72 I CA 1.108 62.230 61.300 -0.297 0.000 1.363 72 I CB -0.249 37.492 38.000 -0.432 0.000 1.051 72 I HN 0.182 nan 8.210 nan 0.000 0.413 73 R N 0.639 121.046 120.500 -0.156 0.000 2.081 73 R HA -0.130 4.200 4.340 -0.017 0.000 0.235 73 R C 2.335 178.588 176.300 -0.078 0.000 1.131 73 R CA 1.335 57.376 56.100 -0.098 0.000 0.960 73 R CB -0.623 29.639 30.300 -0.063 0.000 0.856 73 R HN 0.434 nan 8.270 nan 0.000 0.436 74 R N 0.106 120.561 120.500 -0.076 0.000 2.092 74 R HA -0.044 4.286 4.340 -0.017 0.000 0.231 74 R C 2.066 178.331 176.300 -0.058 0.000 1.119 74 R CA 0.776 56.842 56.100 -0.057 0.000 0.970 74 R CB -0.232 30.040 30.300 -0.048 0.000 0.864 74 R HN 0.020 nan 8.270 nan 0.000 0.440 75 L N 0.230 121.403 121.223 -0.083 0.000 2.395 75 L HA -0.051 4.279 4.340 -0.017 0.000 0.218 75 L C 1.795 178.622 176.870 -0.072 0.000 1.130 75 L CA 1.128 55.922 54.840 -0.077 0.000 0.826 75 L CB -0.317 41.682 42.059 -0.100 0.000 0.941 75 L HN 0.138 nan 8.230 nan 0.000 0.451 76 L N -1.115 120.056 121.223 -0.085 0.000 2.168 76 L HA 0.137 4.467 4.340 -0.017 0.000 0.203 76 L C 2.470 179.329 176.870 -0.017 0.000 1.078 76 L CA 1.603 56.415 54.840 -0.047 0.000 0.780 76 L CB -0.846 41.167 42.059 -0.076 0.000 0.939 76 L HN 0.154 nan 8.230 nan 0.000 0.451 77 A N -0.339 122.467 122.820 -0.023 0.000 1.877 77 A HA -0.122 4.188 4.320 -0.017 0.000 0.216 77 A C 2.316 179.893 177.584 -0.012 0.000 1.186 77 A CA 1.676 53.705 52.037 -0.013 0.000 0.620 77 A CB -1.140 17.849 19.000 -0.018 0.000 0.822 77 A HN 0.449 nan 8.150 nan 0.000 0.443 78 A N -1.778 121.032 122.820 -0.017 0.000 2.225 78 A HA 0.325 4.635 4.320 -0.017 0.000 0.215 78 A C 1.928 179.508 177.584 -0.008 0.000 1.164 78 A CA 1.498 53.527 52.037 -0.012 0.000 0.710 78 A CB -1.158 17.832 19.000 -0.015 0.000 0.780 78 A HN 2.048 nan 8.150 nan 0.000 0.473 79 G N -2.085 106.711 108.800 -0.006 0.000 2.136 79 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.242 79 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.242 79 G C 0.976 175.876 174.900 -0.000 0.000 0.989 79 G CA 0.818 45.919 45.100 0.000 0.000 0.682 79 G HN 1.611 nan 8.290 nan 0.000 0.522 80 V N -1.878 118.031 119.914 -0.008 0.000 3.565 80 V HA 0.698 4.808 4.120 -0.017 0.000 0.260 80 V C 0.798 176.890 176.094 -0.003 0.000 1.231 80 V CA 0.753 63.049 62.300 -0.007 0.000 1.100 80 V CB 0.194 32.009 31.823 -0.014 0.000 0.807 80 V HN 0.310 nan 8.190 nan 0.000 0.454 81 L N 1.473 122.692 121.223 -0.006 0.000 2.334 81 L HA 0.668 4.998 4.340 -0.017 0.000 0.273 81 L C 0.020 176.925 176.870 0.059 0.000 1.013 81 L CA -0.164 54.686 54.840 0.016 0.000 0.816 81 L CB 1.855 43.881 42.059 -0.054 0.000 1.278 81 L HN 0.109 nan 8.230 nan 0.000 0.431 82 K N 1.816 122.277 120.400 0.103 0.000 2.280 82 K HA 0.561 4.871 4.320 -0.017 0.000 0.234 82 K C -1.109 175.612 176.600 0.201 0.000 1.028 82 K CA -0.686 55.666 56.287 0.109 0.000 0.882 82 K CB 2.148 34.688 32.500 0.066 0.000 1.194 82 K HN 0.651 nan 8.250 nan 0.000 0.458 83 Q N 0.077 119.970 119.800 0.154 0.000 2.456 83 Q HA 0.466 4.796 4.340 -0.017 0.000 0.283 83 Q C -1.537 174.455 176.000 -0.014 0.000 1.084 83 Q CA -0.541 55.318 55.803 0.093 0.000 0.801 83 Q CB 2.259 31.108 28.738 0.185 0.000 1.434 83 Q HN 0.526 nan 8.270 nan 0.000 0.419 84 T N 2.188 116.679 114.554 -0.105 0.000 2.881 84 T HA 0.491 4.831 4.350 -0.017 0.000 0.290 84 T C -1.150 173.476 174.700 -0.124 0.000 1.000 84 T CA -0.779 61.269 62.100 -0.087 0.000 0.978 84 T CB 1.512 70.338 68.868 -0.070 0.000 0.997 84 T HN 0.441 nan 8.240 nan 0.000 0.443 85 K N 1.138 121.492 120.400 -0.078 0.000 2.207 85 K HA 0.751 5.061 4.320 -0.017 0.000 0.255 85 K C 0.182 176.751 176.600 -0.051 0.000 0.941 85 K CA -0.758 55.486 56.287 -0.072 0.000 0.825 85 K CB 2.157 34.629 32.500 -0.047 0.000 1.119 85 K HN 0.752 nan 8.250 nan 0.000 0.430 86 G N 0.503 109.274 108.800 -0.048 0.000 3.209 86 G HA2 0.434 4.383 3.960 -0.017 0.000 0.236 86 G HA3 0.434 4.383 3.960 -0.017 0.000 0.236 86 G C -0.952 173.931 174.900 -0.028 0.000 1.329 86 G CA -0.569 44.510 45.100 -0.034 0.000 1.015 86 G HN 0.340 nan 8.290 nan 0.000 0.571 87 V N 0.822 120.724 119.914 -0.021 0.000 2.530 87 V HA 0.496 4.606 4.120 -0.017 0.000 0.282 87 V C 1.599 177.682 176.094 -0.018 0.000 1.048 87 V CA 1.229 63.519 62.300 -0.017 0.000 0.997 87 V CB 0.206 32.021 31.823 -0.013 0.000 0.987 87 V HN 1.900 nan 8.190 nan 0.000 0.477 88 G N 4.026 112.816 108.800 -0.017 0.000 2.396 88 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.242 88 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.242 88 G C 0.648 175.534 174.900 -0.022 0.000 1.069 88 G CA 0.261 45.351 45.100 -0.016 0.000 0.633 88 G HN 1.652 nan 8.290 nan 0.000 0.517 89 A N 1.067 123.869 122.820 -0.030 0.000 2.489 89 A HA 0.611 4.920 4.320 -0.017 0.000 0.289 89 A C 1.476 179.028 177.584 -0.052 0.000 1.216 89 A CA 1.218 53.228 52.037 -0.045 0.000 0.883 89 A CB 0.030 18.998 19.000 -0.053 0.000 1.110 89 A HN 1.157 nan 8.150 nan 0.000 0.523 90 S N 1.807 117.478 115.700 -0.049 0.000 2.571 90 S HA 0.274 4.734 4.470 -0.017 0.000 0.245 90 S C 1.004 175.555 174.600 -0.082 0.000 0.976 90 S CA 0.770 58.942 58.200 -0.046 0.000 0.954 90 S CB -0.574 62.608 63.200 -0.028 0.000 0.756 90 S HN 2.190 nan 8.310 nan 0.000 0.535 91 G N 0.613 109.322 108.800 -0.152 0.000 3.353 91 G HA2 0.031 3.981 3.960 -0.017 0.000 0.682 91 G HA3 0.031 3.981 3.960 -0.017 0.000 0.682 91 G C -0.642 173.915 174.900 -0.572 0.000 1.192 91 G CA -0.441 44.469 45.100 -0.318 0.000 1.111 91 G HN 0.264 nan 8.290 nan 0.000 0.493 92 S N 0.817 116.144 115.700 -0.622 0.000 2.500 92 S HA 0.887 5.347 4.470 -0.017 0.000 0.301 92 S C -0.660 173.570 174.600 -0.616 0.000 1.092 92 S CA -0.646 57.230 58.200 -0.540 0.000 1.030 92 S CB 0.617 63.674 63.200 -0.240 0.000 1.031 92 S HN 0.630 nan 8.310 nan 0.000 0.483 93 F N 3.803 123.749 119.950 -0.007 0.000 2.467 93 F HA 0.617 5.145 4.527 0.000 0.000 0.336 93 F C 0.418 176.210 175.800 -0.014 0.000 1.123 93 F CA -0.919 57.076 58.000 -0.009 0.000 0.964 93 F CB 1.533 40.528 39.000 -0.008 0.000 1.136 93 F HN 0.485 nan 8.300 nan 0.000 0.447 94 R N 1.996 122.596 120.500 0.167 0.000 2.803 94 R HA 0.751 5.081 4.340 -0.017 0.000 0.276 94 R C -1.498 174.844 176.300 0.070 0.000 0.978 94 R CA -0.989 55.161 56.100 0.083 0.000 0.939 94 R CB 1.262 31.591 30.300 0.047 0.000 1.179 94 R HN 0.554 nan 8.270 nan 0.000 0.472 95 L N 1.999 123.244 121.223 0.037 0.000 2.410 95 L HA 0.311 4.641 4.340 -0.017 0.000 0.273 95 L C 0.381 177.265 176.870 0.022 0.000 1.144 95 L CA -0.492 54.362 54.840 0.023 0.000 0.863 95 L CB 1.032 43.096 42.059 0.008 0.000 1.140 95 L HN 0.880 nan 8.230 nan 0.000 0.463 96 A N 4.776 127.608 122.820 0.021 0.000 2.491 96 A HA 0.253 4.563 4.320 -0.017 0.000 0.261 96 A C 0.344 177.934 177.584 0.010 0.000 1.101 96 A CA -0.437 51.610 52.037 0.017 0.000 0.772 96 A CB 0.006 19.015 19.000 0.015 0.000 1.043 96 A HN 0.684 nan 8.150 nan 0.000 0.501 97 K N 0.000 120.406 120.400 0.009 0.000 0.000 97 K HA 0.000 4.310 4.320 -0.017 0.000 0.000 97 K CA 0.000 56.291 56.287 0.006 0.000 0.000 97 K CB 0.000 32.503 32.500 0.005 0.000 0.000 97 K HN 0.000 nan 8.250 nan 0.000 0.000