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 2wrn_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.605 176.600 0.008 0.000 0.000 19 K CA 0.000 56.292 56.287 0.008 0.000 0.000 19 K CB 0.000 32.504 32.500 0.006 0.000 0.000 20 A N 3.065 125.890 122.820 0.008 0.000 2.880 20 A HA 0.418 4.738 4.320 -0.000 0.000 0.328 20 A C -0.870 176.723 177.584 0.016 0.000 1.440 20 A CA -0.465 51.576 52.037 0.007 0.000 1.068 20 A CB -0.058 18.941 19.000 -0.001 0.000 1.163 20 A HN 0.194 nan 8.150 nan 0.000 0.510 21 K N 2.048 122.460 120.400 0.020 0.000 2.320 21 K HA -0.029 4.291 4.320 -0.000 0.000 0.269 21 K C 1.318 177.944 176.600 0.044 0.000 1.182 21 K CA 0.128 56.435 56.287 0.032 0.000 1.190 21 K CB -0.077 32.441 32.500 0.029 0.000 0.850 21 K HN 0.452 nan 8.250 nan 0.000 0.467 22 V N 2.758 122.713 119.914 0.069 0.000 2.511 22 V HA -0.311 3.809 4.120 -0.000 0.000 0.257 22 V C 2.392 178.552 176.094 0.110 0.000 1.088 22 V CA 2.102 64.462 62.300 0.101 0.000 1.098 22 V CB -0.611 31.343 31.823 0.218 0.000 0.674 22 V HN 0.730 nan 8.190 nan 0.000 0.470 23 K N 0.320 120.791 120.400 0.118 0.000 2.283 23 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 23 K C 2.063 178.694 176.600 0.052 0.000 1.048 23 K CA 1.239 57.600 56.287 0.123 0.000 0.948 23 K CB -0.144 32.435 32.500 0.132 0.000 0.742 23 K HN 0.490 nan 8.250 nan 0.000 0.458 24 A N 0.352 123.187 122.820 0.025 0.000 1.975 24 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 24 A C 1.649 179.211 177.584 -0.037 0.000 1.170 24 A CA 1.159 53.198 52.037 0.004 0.000 0.656 24 A CB -0.442 18.562 19.000 0.007 0.000 0.821 24 A HN 0.327 nan 8.150 nan 0.000 0.449 25 T N 0.691 115.210 114.554 -0.058 0.000 3.582 25 T HA 0.273 4.623 4.350 -0.000 0.000 0.261 25 T C 0.079 174.680 174.700 -0.165 0.000 1.195 25 T CA 0.756 62.797 62.100 -0.099 0.000 1.002 25 T CB -0.963 67.841 68.868 -0.107 0.000 0.973 25 T HN 0.296 nan 8.240 nan 0.000 0.569 26 L N -1.623 119.500 121.223 -0.168 0.000 2.720 26 L HA 0.655 4.995 4.340 -0.000 0.000 0.261 26 L C 0.498 177.305 176.870 -0.106 0.000 1.046 26 L CA -1.329 53.373 54.840 -0.230 0.000 0.886 26 L CB 1.755 43.482 42.059 -0.552 0.000 1.493 26 L HN 0.167 nan 8.230 nan 0.000 0.407 27 G N -0.732 108.033 108.800 -0.058 0.000 2.971 27 G HA2 0.484 4.444 3.960 -0.000 0.000 0.235 27 G HA3 0.484 4.444 3.960 -0.000 0.000 0.235 27 G C -0.981 174.019 174.900 0.166 0.000 1.351 27 G CA -0.560 44.565 45.100 0.041 0.000 1.039 27 G HN 0.599 nan 8.290 nan 0.000 0.563 28 E N -0.002 120.290 120.200 0.154 0.000 2.585 28 E HA 0.312 4.662 4.350 -0.000 0.000 0.252 28 E C -0.680 176.090 176.600 0.283 0.000 0.981 28 E CA 0.680 57.192 56.400 0.187 0.000 0.943 28 E CB -0.090 29.665 29.700 0.092 0.000 0.923 28 E HN 0.418 nan 8.360 nan 0.000 0.486 29 F N -0.218 119.742 119.950 0.016 0.000 2.631 29 F HA 0.412 4.939 4.527 0.000 0.000 0.308 29 F C -0.957 174.858 175.800 0.025 0.000 1.097 29 F CA -1.569 56.441 58.000 0.016 0.000 0.952 29 F CB 1.531 40.544 39.000 0.022 0.000 1.307 29 F HN 0.111 nan 8.300 nan 0.000 0.450 30 D N 3.660 123.998 120.400 -0.103 0.000 2.264 30 D HA 0.245 4.885 4.640 -0.000 0.000 0.250 30 D C -0.024 176.137 176.300 -0.231 0.000 1.113 30 D CA -0.260 53.620 54.000 -0.201 0.000 0.871 30 D CB 1.717 42.473 40.800 -0.073 0.000 1.167 30 D HN 0.854 nan 8.370 nan 0.000 0.447 31 L N 2.112 123.153 121.223 -0.304 0.000 3.141 31 L HA 0.549 4.889 4.340 -0.000 0.000 0.263 31 L C 0.663 177.508 176.870 -0.042 0.000 1.312 31 L CA -0.587 54.170 54.840 -0.139 0.000 1.012 31 L CB 0.561 42.482 42.059 -0.230 0.000 1.408 31 L HN 0.166 nan 8.230 nan 0.000 0.559 32 R N -0.531 119.956 120.500 -0.022 0.000 2.561 32 R HA 0.155 4.495 4.340 -0.000 0.000 0.213 32 R C 0.296 176.634 176.300 0.064 0.000 0.885 32 R CA -0.000 56.117 56.100 0.028 0.000 1.002 32 R CB 0.274 30.577 30.300 0.005 0.000 1.432 32 R HN 0.346 nan 8.270 nan 0.000 0.651 33 D N 1.374 121.761 120.400 -0.022 0.000 2.380 33 D HA -0.098 4.542 4.640 -0.000 0.000 0.270 33 D C 0.476 176.702 176.300 -0.122 0.000 1.363 33 D CA -0.035 53.874 54.000 -0.152 0.000 1.057 33 D CB 0.037 40.750 40.800 -0.144 0.000 1.096 33 D HN 0.395 nan 8.370 nan 0.000 0.524 34 Y N 1.774 122.086 120.300 0.021 0.000 2.716 34 Y HA 0.008 4.558 4.550 -0.000 0.000 0.302 34 Y C 1.650 177.560 175.900 0.017 0.000 1.160 34 Y CA 0.345 58.456 58.100 0.019 0.000 1.362 34 Y CB -0.262 38.202 38.460 0.007 0.000 0.988 34 Y HN 0.189 nan 8.280 nan 0.000 0.546 35 R N 0.734 121.085 120.500 -0.249 0.000 2.167 35 R HA 0.045 4.385 4.340 -0.000 0.000 0.201 35 R C 0.274 176.544 176.300 -0.050 0.000 1.024 35 R CA 0.519 56.551 56.100 -0.114 0.000 1.053 35 R CB -0.148 30.021 30.300 -0.218 0.000 0.987 35 R HN 0.483 nan 8.270 nan 0.000 0.493 36 N N 2.077 120.742 118.700 -0.058 0.000 2.814 36 N HA -0.056 4.684 4.740 -0.000 0.000 0.304 36 N C 1.223 176.728 175.510 -0.008 0.000 1.211 36 N CA 0.049 53.083 53.050 -0.026 0.000 1.158 36 N CB 0.417 38.894 38.487 -0.017 0.000 1.458 36 N HN 0.021 nan 8.380 nan 0.000 0.519 37 V N -0.917 118.994 119.914 -0.005 0.000 2.363 37 V HA -0.375 3.745 4.120 -0.000 0.000 0.254 37 V C 1.841 177.916 176.094 -0.032 0.000 1.074 37 V CA 1.791 64.089 62.300 -0.004 0.000 1.069 37 V CB -0.344 31.477 31.823 -0.003 0.000 0.659 37 V HN 0.398 nan 8.190 nan 0.000 0.455 38 E N 0.747 120.923 120.200 -0.040 0.000 2.086 38 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 38 E C 2.334 178.867 176.600 -0.111 0.000 1.012 38 E CA 2.070 58.431 56.400 -0.065 0.000 0.812 38 E CB -0.902 28.767 29.700 -0.053 0.000 0.743 38 E HN 0.673 nan 8.360 nan 0.000 0.453 39 V N 1.491 121.346 119.914 -0.098 0.000 2.255 39 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 39 V C 2.650 178.582 176.094 -0.271 0.000 1.038 39 V CA 1.378 63.576 62.300 -0.171 0.000 1.008 39 V CB -0.694 31.117 31.823 -0.020 0.000 0.645 39 V HN 0.148 nan 8.190 nan 0.000 0.449 40 L N -0.217 120.955 121.223 -0.084 0.000 1.990 40 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 40 L C 2.600 179.425 176.870 -0.074 0.000 1.072 40 L CA 1.885 56.731 54.840 0.010 0.000 0.755 40 L CB -0.800 41.324 42.059 0.108 0.000 0.889 40 L HN 0.263 nan 8.230 nan 0.000 0.432 41 K N 0.408 120.765 120.400 -0.071 0.000 2.259 41 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 41 K C 1.713 178.255 176.600 -0.097 0.000 1.044 41 K CA 1.424 57.674 56.287 -0.061 0.000 0.931 41 K CB -0.266 32.197 32.500 -0.061 0.000 0.726 41 K HN 0.095 nan 8.250 nan 0.000 0.467 42 R N -0.833 119.521 120.500 -0.244 0.000 2.752 42 R HA 0.134 4.474 4.340 -0.000 0.000 0.279 42 R C -0.480 175.671 176.300 -0.249 0.000 1.212 42 R CA -0.060 55.875 56.100 -0.276 0.000 1.169 42 R CB -0.147 29.919 30.300 -0.390 0.000 1.286 42 R HN 0.131 nan 8.270 nan 0.000 0.564 43 F N 0.681 120.625 119.950 -0.010 0.000 2.749 43 F HA 0.273 4.800 4.527 -0.000 0.000 0.380 43 F C -1.096 174.705 175.800 0.002 0.000 1.365 43 F CA -0.788 57.212 58.000 0.001 0.000 1.186 43 F CB 0.975 39.987 39.000 0.020 0.000 1.080 43 F HN -0.084 nan 8.300 nan 0.000 0.513 44 L N -0.308 121.019 121.223 0.172 0.000 2.611 44 L HA 0.206 4.546 4.340 -0.000 0.000 0.263 44 L C 1.074 177.986 176.870 0.069 0.000 0.969 44 L CA -0.456 54.444 54.840 0.100 0.000 0.894 44 L CB 1.502 43.604 42.059 0.072 0.000 1.229 44 L HN 0.164 nan 8.230 nan 0.000 0.416 45 S N 1.582 117.318 115.700 0.061 0.000 2.331 45 S HA -0.378 4.092 4.470 -0.000 0.000 0.358 45 S C 1.189 175.810 174.600 0.036 0.000 1.150 45 S CA 2.364 60.591 58.200 0.045 0.000 1.766 45 S CB -0.255 62.967 63.200 0.035 0.000 1.490 45 S HN 0.871 nan 8.310 nan 0.000 0.490 46 E N -2.254 117.965 120.200 0.032 0.000 1.376 46 E HA 0.020 4.370 4.350 -0.000 0.000 0.202 46 E C 0.695 177.311 176.600 0.027 0.000 0.934 46 E CA 0.861 57.276 56.400 0.025 0.000 0.997 46 E CB -0.517 29.194 29.700 0.020 0.000 4.505 46 E HN 0.608 nan 8.360 nan 0.000 0.688 47 T N -0.276 114.296 114.554 0.031 0.000 3.163 47 T HA 0.334 4.684 4.350 -0.000 0.000 0.252 47 T C 1.209 175.935 174.700 0.043 0.000 1.056 47 T CA 0.830 62.951 62.100 0.035 0.000 0.947 47 T CB 0.712 69.599 68.868 0.033 0.000 1.016 47 T HN 0.366 nan 8.240 nan 0.000 0.554 48 G N 2.538 111.363 108.800 0.041 0.000 2.320 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 48 G C 0.184 175.110 174.900 0.043 0.000 1.033 48 G CA -0.382 44.744 45.100 0.043 0.000 0.620 48 G HN 0.527 nan 8.290 nan 0.000 0.517 49 K N 1.894 122.321 120.400 0.044 0.000 2.366 49 K HA 0.110 4.430 4.320 -0.000 0.000 0.272 49 K C 0.870 177.492 176.600 0.036 0.000 1.151 49 K CA -0.084 56.227 56.287 0.040 0.000 1.173 49 K CB 0.303 32.824 32.500 0.035 0.000 0.853 49 K HN 0.277 nan 8.250 nan 0.000 0.473 50 I N 5.361 125.949 120.570 0.030 0.000 3.446 50 I HA -0.180 3.990 4.170 -0.000 0.000 0.294 50 I C 0.834 176.957 176.117 0.009 0.000 1.185 50 I CA 0.639 61.952 61.300 0.022 0.000 1.617 50 I CB -1.726 36.275 38.000 0.003 0.000 1.576 50 I HN 0.518 nan 8.210 nan 0.000 0.741 51 L N 8.004 129.243 121.223 0.027 0.000 2.749 51 L HA -0.132 4.208 4.340 -0.000 0.000 0.313 51 L C -1.597 175.260 176.870 -0.021 0.000 1.251 51 L CA -0.270 54.581 54.840 0.017 0.000 0.867 51 L CB -0.480 41.611 42.059 0.053 0.000 1.122 51 L HN 0.435 nan 8.230 nan 0.000 0.513 52 P HA 0.178 nan 4.420 nan 0.000 0.288 52 P C -0.067 177.216 177.300 -0.028 0.000 1.267 52 P CA -0.623 62.464 63.100 -0.021 0.000 0.815 52 P CB 1.094 32.790 31.700 -0.007 0.000 0.989 53 R N 1.695 122.172 120.500 -0.037 0.000 2.153 53 R HA -0.170 4.170 4.340 -0.000 0.000 0.252 53 R C 1.727 178.018 176.300 -0.015 0.000 1.158 53 R CA 1.499 57.578 56.100 -0.035 0.000 0.975 53 R CB -0.382 29.901 30.300 -0.029 0.000 0.871 53 R HN 0.519 nan 8.270 nan 0.000 0.450 54 R N 0.226 120.721 120.500 -0.009 0.000 2.416 54 R HA -0.059 4.281 4.340 -0.000 0.000 0.205 54 R C 1.308 177.612 176.300 0.006 0.000 1.150 54 R CA 0.464 56.564 56.100 -0.000 0.000 1.139 54 R CB 0.017 30.317 30.300 0.001 0.000 0.861 54 R HN 0.168 nan 8.270 nan 0.000 0.480 55 R N -1.953 118.551 120.500 0.008 0.000 3.643 55 R HA -0.050 4.290 4.340 -0.000 0.000 0.069 55 R C 1.856 178.176 176.300 0.034 0.000 0.766 55 R CA 1.348 57.461 56.100 0.022 0.000 2.179 55 R CB -0.571 29.746 30.300 0.028 0.000 1.514 55 R HN 0.269 nan 8.270 nan 0.000 0.455 56 T N -0.955 113.610 114.554 0.018 0.000 2.946 56 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 56 T C 1.393 176.114 174.700 0.035 0.000 1.104 56 T CA 1.921 64.034 62.100 0.021 0.000 1.114 56 T CB -0.296 68.486 68.868 -0.143 0.000 0.867 56 T HN 0.554 nan 8.240 nan 0.000 0.513 57 G N 0.861 109.673 108.800 0.020 0.000 2.180 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 57 G C 0.148 175.063 174.900 0.025 0.000 0.989 57 G CA 0.678 45.794 45.100 0.027 0.000 0.692 57 G HN 0.656 nan 8.290 nan 0.000 0.526 58 L N 0.227 121.450 121.223 0.001 0.000 2.506 58 L HA 0.603 4.943 4.340 -0.000 0.000 0.199 58 L C 1.403 178.268 176.870 -0.008 0.000 1.178 58 L CA 0.575 55.413 54.840 -0.003 0.000 0.868 58 L CB 0.427 42.451 42.059 -0.058 0.000 1.451 58 L HN 0.527 nan 8.230 nan 0.000 0.526 59 S N -1.629 114.062 115.700 -0.015 0.000 2.627 59 S HA 0.666 5.136 4.470 -0.000 0.000 0.283 59 S C 0.341 174.927 174.600 -0.023 0.000 1.127 59 S CA -0.376 57.816 58.200 -0.014 0.000 0.863 59 S CB 1.355 64.552 63.200 -0.006 0.000 1.121 59 S HN 0.763 nan 8.310 nan 0.000 0.479 60 A N 2.514 125.323 122.820 -0.019 0.000 2.182 60 A HA -0.320 4.000 4.320 -0.000 0.000 0.235 60 A C 2.015 179.583 177.584 -0.025 0.000 1.757 60 A CA 2.720 54.745 52.037 -0.020 0.000 0.923 60 A CB -1.794 17.197 19.000 -0.015 0.000 0.784 60 A HN 1.052 nan 8.150 nan 0.000 0.514 61 K N -0.428 119.959 120.400 -0.023 0.000 2.077 61 K HA -0.279 4.041 4.320 -0.000 0.000 0.213 61 K C 2.014 178.592 176.600 -0.036 0.000 1.051 61 K CA 2.220 58.491 56.287 -0.026 0.000 0.929 61 K CB -0.330 32.156 32.500 -0.024 0.000 0.715 61 K HN 0.720 nan 8.250 nan 0.000 0.451 62 E N 0.216 120.393 120.200 -0.039 0.000 2.033 62 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 62 E C 2.128 178.688 176.600 -0.066 0.000 1.011 62 E CA 1.623 57.992 56.400 -0.052 0.000 0.815 62 E CB -0.189 29.487 29.700 -0.041 0.000 0.755 62 E HN 0.306 nan 8.360 nan 0.000 0.451 63 Q N 0.922 120.682 119.800 -0.066 0.000 2.389 63 Q HA -0.194 4.146 4.340 -0.000 0.000 0.213 63 Q C 1.687 177.645 176.000 -0.070 0.000 0.989 63 Q CA 1.423 57.176 55.803 -0.084 0.000 0.891 63 Q CB 0.023 28.721 28.738 -0.067 0.000 0.923 63 Q HN 0.156 nan 8.270 nan 0.000 0.455 64 R N -0.557 119.912 120.500 -0.051 0.000 2.046 64 R HA 0.038 4.378 4.340 -0.000 0.000 0.223 64 R C 2.419 178.697 176.300 -0.035 0.000 1.179 64 R CA 1.299 57.376 56.100 -0.038 0.000 0.952 64 R CB -0.667 29.616 30.300 -0.028 0.000 0.843 64 R HN 0.423 nan 8.270 nan 0.000 0.439 65 I N 0.868 121.417 120.570 -0.034 0.000 2.143 65 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 65 I C 2.457 178.564 176.117 -0.017 0.000 1.068 65 I CA 1.343 62.628 61.300 -0.024 0.000 1.326 65 I CB -0.830 37.149 38.000 -0.035 0.000 1.028 65 I HN 0.093 nan 8.210 nan 0.000 0.412 66 L N 1.901 123.100 121.223 -0.041 0.000 1.963 66 L HA -0.250 4.090 4.340 -0.000 0.000 0.220 66 L C 2.803 179.662 176.870 -0.017 0.000 1.076 66 L CA 2.558 57.374 54.840 -0.040 0.000 0.772 66 L CB -1.067 40.900 42.059 -0.154 0.000 0.892 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 A N -0.873 121.924 122.820 -0.038 0.000 1.873 67 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 67 A C 2.371 179.951 177.584 -0.007 0.000 1.193 67 A CA 2.296 54.320 52.037 -0.022 0.000 0.629 67 A CB -0.819 18.165 19.000 -0.026 0.000 0.826 67 A HN 0.480 nan 8.150 nan 0.000 0.447 68 K N -0.348 120.048 120.400 -0.006 0.000 2.127 68 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 68 K C 2.148 178.752 176.600 0.007 0.000 1.047 68 K CA 2.525 58.811 56.287 -0.002 0.000 0.927 68 K CB -0.593 31.906 32.500 -0.002 0.000 0.716 68 K HN 0.745 nan 8.250 nan 0.000 0.450 69 T N -1.924 112.649 114.554 0.033 0.000 2.866 69 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 69 T C 1.998 176.732 174.700 0.057 0.000 1.033 69 T CA 0.938 63.082 62.100 0.074 0.000 1.145 69 T CB -0.559 68.392 68.868 0.139 0.000 0.866 69 T HN 0.147 nan 8.240 nan 0.000 0.434 70 I N 2.009 122.610 120.570 0.052 0.000 2.103 70 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 70 I C 2.817 178.908 176.117 -0.043 0.000 1.036 70 I CA 2.028 63.344 61.300 0.027 0.000 1.300 70 I CB -0.515 37.501 38.000 0.025 0.000 1.010 70 I HN 0.282 nan 8.210 nan 0.000 0.406 71 K N 0.562 120.934 120.400 -0.047 0.000 2.000 71 K HA -0.255 4.065 4.320 -0.000 0.000 0.218 71 K C 2.225 178.769 176.600 -0.093 0.000 1.053 71 K CA 1.915 58.154 56.287 -0.080 0.000 0.946 71 K CB -0.425 32.059 32.500 -0.028 0.000 0.723 71 K HN 0.295 nan 8.250 nan 0.000 0.446 72 R N 0.290 120.757 120.500 -0.055 0.000 2.134 72 R HA -0.224 4.116 4.340 -0.000 0.000 0.248 72 R C 2.475 178.735 176.300 -0.067 0.000 1.143 72 R CA 1.711 57.763 56.100 -0.082 0.000 0.957 72 R CB -0.592 29.634 30.300 -0.124 0.000 0.867 72 R HN 0.329 nan 8.270 nan 0.000 0.441 73 A N 0.901 123.715 122.820 -0.010 0.000 1.902 73 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 73 A C 2.083 179.615 177.584 -0.087 0.000 1.181 73 A CA 1.260 53.307 52.037 0.017 0.000 0.623 73 A CB -0.450 18.585 19.000 0.059 0.000 0.818 73 A HN 0.238 nan 8.150 nan 0.000 0.443 74 R N -0.691 119.680 120.500 -0.214 0.000 2.154 74 R HA -0.149 4.191 4.340 -0.000 0.000 0.248 74 R C 1.862 177.889 176.300 -0.454 0.000 1.155 74 R CA 1.664 57.452 56.100 -0.519 0.000 0.979 74 R CB -0.441 29.333 30.300 -0.877 0.000 0.869 74 R HN 0.629 nan 8.270 nan 0.000 0.452 75 I N 0.093 120.559 120.570 -0.173 0.000 2.277 75 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 75 I C 1.464 177.611 176.117 0.050 0.000 1.094 75 I CA 0.621 61.947 61.300 0.042 0.000 1.393 75 I CB -0.095 37.930 38.000 0.042 0.000 1.078 75 I HN 0.128 nan 8.210 nan 0.000 0.417 76 L N 1.143 122.373 121.223 0.012 0.000 2.721 76 L HA -0.035 4.305 4.340 -0.000 0.000 0.241 76 L C 1.849 178.746 176.870 0.044 0.000 1.168 76 L CA 1.443 56.305 54.840 0.036 0.000 0.866 76 L CB -2.094 39.999 42.059 0.058 0.000 0.996 76 L HN 0.568 nan 8.230 nan 0.000 0.451 77 G N -0.433 108.390 108.800 0.038 0.000 2.228 77 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.270 77 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.270 77 G C 1.305 176.219 174.900 0.023 0.000 0.976 77 G CA 0.771 45.901 45.100 0.050 0.000 0.636 77 G HN 0.426 nan 8.290 nan 0.000 0.542 78 L N -0.958 120.275 121.223 0.018 0.000 2.042 78 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 78 L C 1.719 178.589 176.870 -0.001 0.000 1.076 78 L CA 1.064 55.915 54.840 0.018 0.000 0.749 78 L CB -0.346 41.735 42.059 0.037 0.000 0.893 78 L HN 0.293 nan 8.230 nan 0.000 0.432 79 L N -0.421 120.782 121.223 -0.033 0.000 2.330 79 L HA 0.426 4.766 4.340 -0.000 0.000 0.271 79 L C -2.276 174.531 176.870 -0.105 0.000 1.013 79 L CA -1.807 52.998 54.840 -0.059 0.000 0.816 79 L CB 2.032 44.050 42.059 -0.068 0.000 1.287 79 L HN -0.231 nan 8.230 nan 0.000 0.435 80 P HA 0.191 nan 4.420 nan 0.000 0.286 80 P C -0.078 177.175 177.300 -0.078 0.000 1.261 80 P CA -0.309 62.779 63.100 -0.021 0.000 0.821 80 P CB 1.117 32.837 31.700 0.032 0.000 1.013 81 F N 0.093 120.057 119.950 0.023 0.000 2.270 81 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 81 F C 1.769 177.581 175.800 0.020 0.000 1.087 81 F CA 1.339 59.352 58.000 0.021 0.000 1.365 81 F CB 0.251 39.260 39.000 0.016 0.000 1.056 81 F HN 0.318 nan 8.300 nan 0.000 0.506 82 T N -0.849 113.835 114.554 0.217 0.000 2.711 82 T HA 0.515 4.865 4.350 -0.000 0.000 0.302 82 T C -2.135 172.618 174.700 0.088 0.000 1.373 82 T CA -0.675 61.500 62.100 0.125 0.000 1.000 82 T CB 1.640 70.575 68.868 0.111 0.000 1.483 82 T HN 0.219 nan 8.240 nan 0.000 0.499 83 E N 1.174 121.411 120.200 0.062 0.000 2.552 83 E HA 0.347 4.697 4.350 -0.000 0.000 0.297 83 E C -1.346 175.274 176.600 0.035 0.000 1.038 83 E CA -1.273 55.155 56.400 0.046 0.000 0.856 83 E CB 0.749 30.474 29.700 0.040 0.000 1.222 83 E HN 0.323 nan 8.360 nan 0.000 0.422 84 K N 1.347 121.764 120.400 0.028 0.000 2.397 84 K HA 0.132 4.452 4.320 -0.000 0.000 0.265 84 K C 0.227 176.838 176.600 0.019 0.000 0.982 84 K CA -0.460 55.840 56.287 0.022 0.000 0.931 84 K CB 0.445 32.956 32.500 0.018 0.000 0.943 84 K HN 0.576 nan 8.250 nan 0.000 0.501 85 L N 0.884 122.118 121.223 0.017 0.000 2.395 85 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 85 L C -0.776 176.102 176.870 0.012 0.000 1.133 85 L CA -0.231 54.617 54.840 0.015 0.000 0.812 85 L CB 1.244 43.311 42.059 0.014 0.000 1.125 85 L HN 0.251 nan 8.230 nan 0.000 0.452 86 V N 5.035 124.955 119.914 0.010 0.000 2.417 86 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 86 V C 0.064 176.162 176.094 0.007 0.000 1.024 86 V CA -0.899 61.406 62.300 0.008 0.000 0.861 86 V CB 0.927 32.755 31.823 0.008 0.000 0.985 86 V HN 0.906 nan 8.190 nan 0.000 0.436 87 R N 3.024 123.528 120.500 0.006 0.000 1.756 87 R HA -0.140 4.200 4.340 -0.000 0.000 0.379 87 R C -0.492 175.812 176.300 0.006 0.000 1.251 87 R CA 0.281 56.384 56.100 0.005 0.000 1.119 87 R CB -0.034 30.268 30.300 0.004 0.000 3.262 87 R HN 0.752 nan 8.270 nan 0.000 0.487 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543