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 1swc_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 16 G C 0.000 174.759 174.900 -0.235 0.000 0.946 16 G CA 0.000 45.031 45.100 -0.114 0.000 0.502 17 I N 1.838 122.130 120.570 -0.464 0.000 2.406 17 I HA 0.070 4.247 4.170 0.011 0.000 0.249 17 I C 1.266 177.373 176.117 -0.018 0.000 1.122 17 I CA 0.965 62.079 61.300 -0.310 0.000 1.431 17 I CB -0.335 37.321 38.000 -0.573 0.000 1.087 17 I HN 0.218 nan 8.210 nan 0.000 0.424 18 T N 1.951 116.432 114.554 -0.121 0.000 2.905 18 T HA 0.367 4.724 4.350 0.011 0.000 0.299 18 T C 0.339 174.992 174.700 -0.077 0.000 1.024 18 T CA 0.856 62.904 62.100 -0.087 0.000 1.151 18 T CB 0.270 69.078 68.868 -0.100 0.000 0.987 18 T HN 0.682 nan 8.240 nan 0.000 0.535 19 G N 2.420 111.153 108.800 -0.112 0.000 2.320 19 G HA2 0.301 4.267 3.960 0.011 0.000 0.274 19 G HA3 0.301 4.267 3.960 0.011 0.000 0.274 19 G C -1.023 173.676 174.900 -0.336 0.000 1.324 19 G CA -0.903 44.052 45.100 -0.242 0.000 0.957 19 G HN 0.701 nan 8.290 nan 0.000 0.481 20 T N 0.627 114.876 114.554 -0.509 0.000 2.792 20 T HA 0.625 4.981 4.350 0.011 0.000 0.280 20 T C -1.247 172.932 174.700 -0.867 0.000 0.990 20 T CA 0.091 61.854 62.100 -0.561 0.000 0.960 20 T CB 1.048 69.680 68.868 -0.393 0.000 0.939 20 T HN 0.472 nan 8.240 nan 0.000 0.439 21 W N 2.039 122.769 121.300 -0.950 0.000 2.761 21 W HA 0.656 5.322 4.660 0.009 0.000 0.340 21 W C -1.193 174.873 176.519 -0.756 0.000 1.072 21 W CA -0.888 55.993 57.345 -0.773 0.000 1.215 21 W CB 1.246 30.080 29.460 -1.042 0.000 1.420 21 W HN 0.563 nan 8.180 nan 0.000 0.519 22 Y N 2.306 122.787 120.300 0.302 0.000 2.462 22 Y HA 0.355 4.910 4.550 0.009 0.000 0.346 22 Y C 0.339 176.464 175.900 0.374 0.000 0.976 22 Y CA -1.384 56.880 58.100 0.274 0.000 1.044 22 Y CB 1.275 39.803 38.460 0.113 0.000 1.230 22 Y HN 0.389 nan 8.280 nan 0.000 0.455 23 N N 1.377 120.313 118.700 0.395 0.000 2.485 23 N HA 0.098 4.844 4.740 0.011 0.000 0.280 23 N C 0.908 176.482 175.510 0.106 0.000 1.205 23 N CA -0.756 52.334 53.050 0.068 0.000 0.959 23 N CB 0.704 39.084 38.487 -0.178 0.000 1.206 23 N HN 0.721 nan 8.380 nan 0.000 0.545 24 Q N 0.296 120.124 119.800 0.045 0.000 2.250 24 Q HA -0.237 4.110 4.340 0.011 0.000 0.218 24 Q C 0.374 176.417 176.000 0.072 0.000 1.021 24 Q CA 1.978 57.816 55.803 0.058 0.000 0.933 24 Q CB -0.906 27.859 28.738 0.046 0.000 0.993 24 Q HN 0.749 nan 8.270 nan 0.000 0.415 25 L N -0.566 120.710 121.223 0.087 0.000 3.141 25 L HA 0.500 4.846 4.340 0.011 0.000 0.267 25 L C 0.980 177.916 176.870 0.109 0.000 1.281 25 L CA 0.064 54.958 54.840 0.089 0.000 1.037 25 L CB 0.690 42.799 42.059 0.084 0.000 1.407 25 L HN 0.413 nan 8.230 nan 0.000 0.566 26 G N -0.755 108.123 108.800 0.129 0.000 2.225 26 G HA2 -0.287 3.680 3.960 0.011 0.000 0.254 26 G HA3 -0.287 3.680 3.960 0.011 0.000 0.254 26 G C 0.415 175.409 174.900 0.156 0.000 0.988 26 G CA 0.282 45.464 45.100 0.136 0.000 0.625 26 G HN 0.374 nan 8.290 nan 0.000 0.527 27 S N 0.449 116.254 115.700 0.175 0.000 2.585 27 S HA 0.597 5.073 4.470 0.011 0.000 0.273 27 S C 0.246 174.869 174.600 0.039 0.000 1.339 27 S CA 0.622 58.892 58.200 0.116 0.000 1.028 27 S CB 1.571 64.904 63.200 0.221 0.000 0.906 27 S HN 0.463 nan 8.310 nan 0.000 0.528 28 T N 2.804 117.258 114.554 -0.168 0.000 2.848 28 T HA 0.570 4.926 4.350 0.011 0.000 0.285 28 T C -1.099 173.378 174.700 -0.373 0.000 0.995 28 T CA -0.483 61.470 62.100 -0.246 0.000 0.970 28 T CB 0.550 69.315 68.868 -0.172 0.000 0.976 28 T HN 0.481 nan 8.240 nan 0.000 0.441 29 F N 3.137 122.776 119.950 -0.518 0.000 2.539 29 F HA 0.816 5.348 4.527 0.009 0.000 0.318 29 F C -1.743 173.846 175.800 -0.351 0.000 1.135 29 F CA -1.603 56.091 58.000 -0.510 0.000 0.915 29 F CB 0.586 39.178 39.000 -0.679 0.000 1.176 29 F HN 0.361 nan 8.300 nan 0.000 0.440 30 I N 6.402 126.908 120.570 -0.108 0.000 2.330 30 I HA 0.571 4.748 4.170 0.011 0.000 0.289 30 I C -0.732 175.345 176.117 -0.067 0.000 1.001 30 I CA -0.930 60.282 61.300 -0.147 0.000 1.193 30 I CB 1.554 39.477 38.000 -0.129 0.000 1.345 30 I HN 0.671 nan 8.210 nan 0.000 0.461 31 V N 5.290 125.149 119.914 -0.093 0.000 2.962 31 V HA 0.656 4.783 4.120 0.011 0.000 0.313 31 V C -0.630 175.410 176.094 -0.090 0.000 1.099 31 V CA -0.044 62.215 62.300 -0.069 0.000 0.971 31 V CB 2.746 34.556 31.823 -0.021 0.000 1.028 31 V HN 0.742 nan 8.190 nan 0.000 0.430 32 T N 4.837 119.336 114.554 -0.091 0.000 2.881 32 T HA 0.667 5.023 4.350 0.011 0.000 0.291 32 T C -0.448 174.196 174.700 -0.093 0.000 0.990 32 T CA 0.025 62.074 62.100 -0.086 0.000 0.976 32 T CB 1.386 70.219 68.868 -0.057 0.000 0.970 32 T HN 1.083 nan 8.240 nan 0.000 0.438 33 A N 2.883 125.619 122.820 -0.138 0.000 2.279 33 A HA 0.720 5.046 4.320 0.011 0.000 0.306 33 A C 0.892 178.493 177.584 0.028 0.000 1.300 33 A CA -0.515 51.423 52.037 -0.166 0.000 0.925 33 A CB -0.008 18.671 19.000 -0.535 0.000 1.152 33 A HN 0.937 nan 8.150 nan 0.000 0.544 34 G N 0.499 109.384 108.800 0.141 0.000 2.599 34 G HA2 0.457 4.424 3.960 0.011 0.000 0.264 34 G HA3 0.457 4.424 3.960 0.011 0.000 0.264 34 G C 0.969 175.975 174.900 0.177 0.000 1.200 34 G CA 0.105 45.279 45.100 0.123 0.000 0.896 34 G HN 1.270 nan 8.290 nan 0.000 0.536 35 A N -0.240 122.637 122.820 0.096 0.000 2.169 35 A HA 0.085 4.412 4.320 0.011 0.000 0.212 35 A C 1.757 179.354 177.584 0.021 0.000 1.153 35 A CA 1.501 53.584 52.037 0.077 0.000 0.756 35 A CB -0.129 18.897 19.000 0.044 0.000 0.813 35 A HN 0.611 nan 8.150 nan 0.000 0.471 36 D N -1.590 118.822 120.400 0.019 0.000 2.363 36 D HA 0.181 4.827 4.640 0.011 0.000 0.220 36 D C 1.248 177.504 176.300 -0.074 0.000 0.994 36 D CA 0.955 54.944 54.000 -0.017 0.000 0.890 36 D CB -0.581 40.223 40.800 0.006 0.000 0.906 36 D HN 0.711 nan 8.370 nan 0.000 0.530 37 G N -0.344 108.379 108.800 -0.127 0.000 2.157 37 G HA2 -0.138 3.829 3.960 0.011 0.000 0.239 37 G HA3 -0.138 3.829 3.960 0.011 0.000 0.239 37 G C 0.416 175.318 174.900 0.003 0.000 0.982 37 G CA 0.114 44.981 45.100 -0.389 0.000 0.650 37 G HN 0.813 nan 8.290 nan 0.000 0.527 38 A N -0.027 122.879 122.820 0.143 0.000 2.363 38 A HA 0.756 5.083 4.320 0.011 0.000 0.270 38 A C -0.207 177.501 177.584 0.206 0.000 1.121 38 A CA 0.017 52.143 52.037 0.149 0.000 0.800 38 A CB 0.874 19.921 19.000 0.078 0.000 1.052 38 A HN 0.887 nan 8.150 nan 0.000 0.493 39 L N 2.432 123.736 121.223 0.135 0.000 2.341 39 L HA 0.696 5.043 4.340 0.011 0.000 0.278 39 L C 0.457 177.322 176.870 -0.007 0.000 1.005 39 L CA 0.397 55.261 54.840 0.040 0.000 0.818 39 L CB 1.883 43.966 42.059 0.040 0.000 1.259 39 L HN 0.935 nan 8.230 nan 0.000 0.418 40 T N 0.096 114.624 114.554 -0.044 0.000 2.896 40 T HA 1.004 5.360 4.350 0.011 0.000 0.297 40 T C -0.220 174.432 174.700 -0.080 0.000 1.108 40 T CA -0.287 61.782 62.100 -0.052 0.000 1.004 40 T CB 2.237 71.089 68.868 -0.026 0.000 1.159 40 T HN 0.959 nan 8.240 nan 0.000 0.499 41 G N 0.204 108.958 108.800 -0.075 0.000 2.367 41 G HA2 0.506 4.472 3.960 0.011 0.000 0.272 41 G HA3 0.506 4.472 3.960 0.011 0.000 0.272 41 G C -1.415 173.456 174.900 -0.048 0.000 1.271 41 G CA -0.398 44.661 45.100 -0.068 0.000 0.893 41 G HN 0.961 nan 8.290 nan 0.000 0.485 42 T N -0.393 114.146 114.554 -0.025 0.000 2.909 42 T HA 0.581 4.937 4.350 0.011 0.000 0.299 42 T C -1.885 172.868 174.700 0.089 0.000 1.073 42 T CA -0.267 61.851 62.100 0.031 0.000 0.999 42 T CB 2.109 70.990 68.868 0.023 0.000 1.098 42 T HN 0.569 nan 8.240 nan 0.000 0.477 43 Y N 2.166 122.484 120.300 0.030 0.000 2.328 43 Y HA 0.518 5.073 4.550 0.009 0.000 0.337 43 Y C 0.330 176.372 175.900 0.236 0.000 0.966 43 Y CA -0.397 57.769 58.100 0.110 0.000 1.136 43 Y CB 0.773 39.304 38.460 0.119 0.000 1.170 43 Y HN 0.638 nan 8.280 nan 0.000 0.470 49 N N 1.791 120.463 118.700 -0.046 0.000 2.514 49 N HA 0.443 5.189 4.740 0.011 0.000 0.277 49 N C 1.323 176.749 175.510 -0.140 0.000 1.126 49 N CA 0.428 53.425 53.050 -0.089 0.000 0.978 49 N CB 2.050 40.481 38.487 -0.093 0.000 1.106 49 N HN 0.686 nan 8.380 nan 0.000 0.461 50 A N 2.248 124.948 122.820 -0.199 0.000 1.958 50 A HA -0.269 4.058 4.320 0.011 0.000 0.221 50 A C 1.769 179.103 177.584 -0.417 0.000 1.178 50 A CA 1.770 53.648 52.037 -0.265 0.000 0.642 50 A CB -0.639 18.190 19.000 -0.286 0.000 0.816 50 A HN 0.884 nan 8.150 nan 0.000 0.453 51 E N -0.487 119.385 120.200 -0.547 0.000 2.502 51 E HA 0.053 4.409 4.350 0.011 0.000 0.194 51 E C 0.931 177.416 176.600 -0.191 0.000 1.062 51 E CA 0.950 57.069 56.400 -0.468 0.000 0.867 51 E CB -0.258 29.188 29.700 -0.424 0.000 0.888 51 E HN 0.385 nan 8.360 nan 0.000 0.510 52 S N 0.172 115.782 115.700 -0.150 0.000 2.539 52 S HA 0.209 4.686 4.470 0.011 0.000 0.221 52 S C 0.223 174.809 174.600 -0.024 0.000 0.987 52 S CA -0.433 57.766 58.200 -0.002 0.000 0.929 52 S CB 0.311 63.549 63.200 0.062 0.000 0.832 52 S HN 0.094 nan 8.310 nan 0.000 0.492 53 R N 0.812 121.172 120.500 -0.233 0.000 2.346 53 R HA 0.565 4.911 4.340 0.011 0.000 0.311 53 R C -1.485 174.607 176.300 -0.348 0.000 0.983 53 R CA -0.168 55.858 56.100 -0.124 0.000 0.880 53 R CB 0.847 31.110 30.300 -0.062 0.000 1.100 53 R HN 0.179 nan 8.270 nan 0.000 0.453 54 Y N 0.317 120.719 120.300 0.170 0.000 2.512 54 Y HA 0.363 4.919 4.550 0.011 0.000 0.348 54 Y C -0.138 175.772 175.900 0.016 0.000 0.990 54 Y CA -1.196 56.957 58.100 0.089 0.000 1.033 54 Y CB 1.513 39.998 38.460 0.042 0.000 1.259 54 Y HN 0.159 nan 8.280 nan 0.000 0.461 55 V N 4.308 124.294 119.914 0.119 0.000 2.614 55 V HA 0.223 4.349 4.120 0.011 0.000 0.291 55 V C -0.231 175.859 176.094 -0.007 0.000 1.049 55 V CA -0.265 62.058 62.300 0.038 0.000 1.038 55 V CB 0.629 32.465 31.823 0.021 0.000 0.980 55 V HN 0.567 nan 8.190 nan 0.000 0.481 56 L N 3.509 124.713 121.223 -0.033 0.000 2.333 56 L HA 1.008 5.355 4.340 0.011 0.000 0.269 56 L C -0.380 176.465 176.870 -0.041 0.000 1.010 56 L CA -0.034 54.771 54.840 -0.059 0.000 0.818 56 L CB 2.278 44.231 42.059 -0.176 0.000 1.306 56 L HN 0.569 nan 8.230 nan 0.000 0.430 57 T N 0.610 115.170 114.554 0.009 0.000 2.894 57 T HA 0.902 5.258 4.350 0.011 0.000 0.309 57 T C -0.530 174.230 174.700 0.101 0.000 1.208 57 T CA 0.134 62.251 62.100 0.028 0.000 1.016 57 T CB 1.410 70.292 68.868 0.022 0.000 1.192 57 T HN 1.354 nan 8.240 nan 0.000 0.491 58 G N 2.455 111.317 108.800 0.103 0.000 2.561 58 G HA2 0.694 4.660 3.960 0.011 0.000 0.310 58 G HA3 0.694 4.660 3.960 0.011 0.000 0.310 58 G C -1.981 173.006 174.900 0.145 0.000 1.292 58 G CA -0.786 44.411 45.100 0.162 0.000 0.811 58 G HN 0.728 nan 8.290 nan 0.000 0.482 59 R N -0.984 119.622 120.500 0.176 0.000 2.771 59 R HA 0.602 4.949 4.340 0.011 0.000 0.274 59 R C -1.589 174.873 176.300 0.270 0.000 0.987 59 R CA -0.654 55.551 56.100 0.175 0.000 0.908 59 R CB 1.845 32.194 30.300 0.082 0.000 1.213 59 R HN 0.867 nan 8.270 nan 0.000 0.468 60 Y N -2.208 118.119 120.300 0.045 0.000 2.644 60 Y HA 0.446 5.000 4.550 0.008 0.000 0.338 60 Y C -0.785 175.137 175.900 0.038 0.000 1.119 60 Y CA -1.656 56.474 58.100 0.050 0.000 1.060 60 Y CB 0.939 39.421 38.460 0.037 0.000 1.294 60 Y HN 0.404 nan 8.280 nan 0.000 0.472 61 D N 1.280 121.671 120.400 -0.014 0.000 2.344 61 D HA 0.123 4.769 4.640 0.011 0.000 0.253 61 D C 0.662 176.852 176.300 -0.184 0.000 1.255 61 D CA 0.479 54.419 54.000 -0.100 0.000 0.894 61 D CB 0.844 41.672 40.800 0.046 0.000 1.067 61 D HN 0.688 nan 8.370 nan 0.000 0.492 62 S N 2.279 117.725 115.700 -0.423 0.000 2.603 62 S HA 0.260 4.736 4.470 0.011 0.000 0.220 62 S C 0.742 175.313 174.600 -0.049 0.000 0.967 62 S CA -0.148 57.872 58.200 -0.299 0.000 0.920 62 S CB 0.301 63.258 63.200 -0.405 0.000 0.773 62 S HN 0.448 nan 8.310 nan 0.000 0.529 63 A N 2.213 125.019 122.820 -0.023 0.000 3.409 63 A HA 0.564 4.890 4.320 0.011 0.000 0.282 63 A C -2.732 174.872 177.584 0.034 0.000 1.064 63 A CA -1.164 50.883 52.037 0.016 0.000 0.889 63 A CB 0.295 19.294 19.000 -0.000 0.000 1.251 63 A HN 0.357 nan 8.150 nan 0.000 0.538 64 P HA 0.377 nan 4.420 nan 0.000 0.271 64 P C 0.471 177.809 177.300 0.063 0.000 1.233 64 P CA 0.059 63.206 63.100 0.079 0.000 0.789 64 P CB 0.664 32.437 31.700 0.122 0.000 0.951 65 A N 1.118 123.973 122.820 0.059 0.000 2.520 65 A HA 0.229 4.556 4.320 0.011 0.000 0.235 65 A C 0.596 178.212 177.584 0.053 0.000 1.065 65 A CA 0.353 52.419 52.037 0.049 0.000 0.764 65 A CB -0.704 18.323 19.000 0.045 0.000 1.002 65 A HN 0.511 nan 8.150 nan 0.000 0.502 66 T N 1.758 116.338 114.554 0.044 0.000 3.243 66 T HA 0.334 4.690 4.350 0.011 0.000 0.245 66 T C -0.382 174.341 174.700 0.038 0.000 1.263 66 T CA 0.287 62.413 62.100 0.044 0.000 1.228 66 T CB -0.408 68.482 68.868 0.038 0.000 1.097 66 T HN 0.776 nan 8.240 nan 0.000 0.628 67 D N -0.623 119.800 120.400 0.039 0.000 2.562 67 D HA 0.253 4.900 4.640 0.011 0.000 0.246 67 D C 1.361 177.680 176.300 0.032 0.000 1.347 67 D CA -0.045 53.974 54.000 0.032 0.000 0.800 67 D CB -0.176 40.641 40.800 0.029 0.000 1.111 67 D HN 0.397 nan 8.370 nan 0.000 0.508 68 G N -0.110 108.712 108.800 0.037 0.000 2.176 68 G HA2 -0.246 3.720 3.960 0.011 0.000 0.232 68 G HA3 -0.246 3.720 3.960 0.011 0.000 0.232 68 G C 0.355 175.277 174.900 0.037 0.000 0.986 68 G CA 0.097 45.217 45.100 0.034 0.000 0.643 68 G HN 0.391 nan 8.290 nan 0.000 0.522 69 S N 0.489 116.216 115.700 0.044 0.000 2.585 69 S HA 0.581 5.057 4.470 0.011 0.000 0.273 69 S C 1.171 175.810 174.600 0.065 0.000 1.339 69 S CA 0.213 58.443 58.200 0.049 0.000 1.028 69 S CB 1.252 64.483 63.200 0.051 0.000 0.906 69 S HN 1.187 nan 8.310 nan 0.000 0.528 70 G N 0.689 109.529 108.800 0.068 0.000 2.563 70 G HA2 0.421 4.387 3.960 0.011 0.000 0.283 70 G HA3 0.421 4.387 3.960 0.011 0.000 0.283 70 G C -0.731 174.255 174.900 0.142 0.000 1.309 70 G CA -0.469 44.687 45.100 0.095 0.000 1.022 70 G HN 0.579 nan 8.290 nan 0.000 0.501 71 T N 0.814 115.498 114.554 0.217 0.000 2.753 71 T HA 0.555 4.912 4.350 0.011 0.000 0.297 71 T C 0.557 175.395 174.700 0.230 0.000 0.981 71 T CA -0.027 62.221 62.100 0.246 0.000 0.956 71 T CB 1.030 70.103 68.868 0.342 0.000 0.936 71 T HN 0.804 nan 8.240 nan 0.000 0.463 72 A N 4.504 127.431 122.820 0.178 0.000 2.462 72 A HA 0.722 5.049 4.320 0.011 0.000 0.243 72 A C 0.114 177.817 177.584 0.198 0.000 1.076 72 A CA -0.386 51.746 52.037 0.158 0.000 0.773 72 A CB -0.070 18.995 19.000 0.109 0.000 1.010 72 A HN 0.983 nan 8.150 nan 0.000 0.493 73 L N -0.468 120.870 121.223 0.192 0.000 2.775 73 L HA 0.963 5.309 4.340 0.011 0.000 0.263 73 L C -0.450 176.538 176.870 0.197 0.000 1.017 73 L CA -0.468 54.514 54.840 0.236 0.000 0.891 73 L CB 1.657 43.883 42.059 0.279 0.000 1.482 73 L HN 1.159 nan 8.230 nan 0.000 0.410 74 G N 0.104 109.038 108.800 0.222 0.000 2.720 74 G HA2 0.663 4.629 3.960 0.011 0.000 0.295 74 G HA3 0.663 4.629 3.960 0.011 0.000 0.295 74 G C -2.400 172.655 174.900 0.260 0.000 1.437 74 G CA -0.242 44.935 45.100 0.129 0.000 0.886 74 G HN 1.255 nan 8.290 nan 0.000 0.509 75 W N -0.311 121.007 121.300 0.029 0.000 3.042 75 W HA 0.825 5.490 4.660 0.008 0.000 0.342 75 W C -1.082 175.479 176.519 0.069 0.000 1.240 75 W CA -1.278 56.050 57.345 -0.028 0.000 1.166 75 W CB 1.124 30.464 29.460 -0.200 0.000 1.469 75 W HN 0.604 nan 8.180 nan 0.000 0.579 76 T N 1.676 116.377 114.554 0.245 0.000 2.893 76 T HA 0.623 4.980 4.350 0.011 0.000 0.293 76 T C -1.564 173.189 174.700 0.089 0.000 1.027 76 T CA -0.652 61.511 62.100 0.106 0.000 0.988 76 T CB 1.866 70.740 68.868 0.010 0.000 1.043 76 T HN 0.453 nan 8.240 nan 0.000 0.461 77 V N 2.066 121.936 119.914 -0.074 0.000 2.525 77 V HA 0.728 4.854 4.120 0.011 0.000 0.299 77 V C -0.116 175.554 176.094 -0.707 0.000 1.034 77 V CA -0.991 61.054 62.300 -0.425 0.000 0.863 77 V CB 1.548 32.917 31.823 -0.756 0.000 0.999 77 V HN 1.115 nan 8.190 nan 0.000 0.423 78 A N 4.087 126.612 122.820 -0.492 0.000 2.289 78 A HA 0.584 4.910 4.320 0.011 0.000 0.298 78 A C -0.564 176.745 177.584 -0.459 0.000 1.208 78 A CA -0.397 51.405 52.037 -0.392 0.000 0.845 78 A CB 0.217 19.134 19.000 -0.139 0.000 1.125 78 A HN 0.935 nan 8.150 nan 0.000 0.517 79 W N 2.687 123.885 121.300 -0.171 0.000 1.496 79 W HA 0.368 5.034 4.660 0.010 0.000 0.422 79 W C 0.722 177.213 176.519 -0.046 0.000 0.638 79 W CA -0.064 57.060 57.345 -0.368 0.000 2.105 79 W CB 0.140 29.349 29.460 -0.419 0.000 1.639 79 W HN 0.638 nan 8.180 nan 0.000 0.304 80 K N 2.891 123.479 120.400 0.314 0.000 2.541 80 K HA 0.241 4.568 4.320 0.011 0.000 0.250 80 K C -0.511 176.293 176.600 0.341 0.000 0.950 80 K CA -0.537 55.921 56.287 0.286 0.000 0.805 80 K CB 0.832 33.410 32.500 0.130 0.000 1.166 80 K HN 0.182 nan 8.250 nan 0.000 0.430 81 N N 1.685 120.544 118.700 0.265 0.000 3.283 81 N HA 0.207 4.954 4.740 0.011 0.000 0.338 81 N C 0.042 175.545 175.510 -0.013 0.000 1.517 81 N CA -0.726 52.377 53.050 0.088 0.000 0.733 81 N CB -0.136 38.318 38.487 -0.055 0.000 1.797 81 N HN 0.529 nan 8.380 nan 0.000 0.637 82 N N -1.181 117.424 118.700 -0.158 0.000 2.272 82 N HA -0.113 4.634 4.740 0.011 0.000 0.185 82 N C 0.545 175.707 175.510 -0.581 0.000 1.014 82 N CA 1.553 54.331 53.050 -0.453 0.000 0.870 82 N CB -0.442 37.603 38.487 -0.737 0.000 0.975 82 N HN 0.461 nan 8.380 nan 0.000 0.433 83 Y N -0.048 120.245 120.300 -0.011 0.000 2.441 83 Y HA 0.286 4.842 4.550 0.010 0.000 0.288 83 Y C 1.044 176.959 175.900 0.026 0.000 1.118 83 Y CA -0.060 58.039 58.100 -0.001 0.000 1.215 83 Y CB 0.370 38.816 38.460 -0.023 0.000 1.118 83 Y HN -0.010 nan 8.280 nan 0.000 0.547 84 R N -0.038 120.569 120.500 0.179 0.000 2.752 84 R HA 0.442 4.789 4.340 0.011 0.000 0.271 84 R C -1.958 174.432 176.300 0.149 0.000 1.026 84 R CA -0.875 55.315 56.100 0.150 0.000 0.901 84 R CB 1.429 31.839 30.300 0.183 0.000 1.243 84 R HN -0.041 nan 8.270 nan 0.000 0.463 85 N N -0.226 118.498 118.700 0.039 0.000 2.549 85 N HA 0.357 5.103 4.740 0.011 0.000 0.290 85 N C -0.993 174.363 175.510 -0.256 0.000 1.122 85 N CA -0.096 52.898 53.050 -0.092 0.000 0.885 85 N CB 2.173 40.539 38.487 -0.201 0.000 1.455 85 N HN 0.731 nan 8.380 nan 0.000 0.521 86 A N 2.265 125.013 122.820 -0.121 0.000 2.345 86 A HA 0.170 4.497 4.320 0.011 0.000 0.225 86 A C 0.007 177.564 177.584 -0.046 0.000 1.243 86 A CA -0.017 51.953 52.037 -0.112 0.000 0.875 86 A CB -0.520 18.436 19.000 -0.072 0.000 0.929 86 A HN 0.776 nan 8.150 nan 0.000 0.502 87 H N 0.599 119.710 119.070 0.069 0.000 2.604 87 H HA -0.160 4.402 4.556 0.010 0.000 0.321 87 H C 0.144 175.498 175.328 0.043 0.000 1.132 87 H CA 1.004 57.081 56.048 0.047 0.000 1.129 87 H CB -2.075 27.702 29.762 0.024 0.000 1.526 87 H HN 0.826 nan 8.280 nan 0.000 0.415 88 S N -1.811 113.986 115.700 0.161 0.000 2.588 88 S HA 0.904 5.380 4.470 0.011 0.000 0.269 88 S C -0.780 173.936 174.600 0.194 0.000 1.157 88 S CA -0.489 57.800 58.200 0.148 0.000 0.824 88 S CB 2.997 66.262 63.200 0.109 0.000 1.126 88 S HN 0.914 nan 8.310 nan 0.000 0.464 89 A N 0.651 123.538 122.820 0.111 0.000 2.486 89 A HA 0.852 5.178 4.320 0.011 0.000 0.300 89 A C -0.607 176.942 177.584 -0.058 0.000 1.048 89 A CA -0.705 51.305 52.037 -0.046 0.000 0.696 89 A CB 1.786 20.729 19.000 -0.094 0.000 1.278 89 A HN 0.829 nan 8.150 nan 0.000 0.405 90 T N 1.881 116.318 114.554 -0.196 0.000 2.829 90 T HA 0.710 5.067 4.350 0.011 0.000 0.280 90 T C -0.066 174.368 174.700 -0.443 0.000 0.999 90 T CA -0.011 61.855 62.100 -0.390 0.000 0.983 90 T CB 1.325 69.768 68.868 -0.710 0.000 0.968 90 T HN 1.030 nan 8.240 nan 0.000 0.446 91 T N 0.456 114.766 114.554 -0.407 0.000 2.829 91 T HA 0.635 4.991 4.350 0.011 0.000 0.280 91 T C -0.982 173.489 174.700 -0.382 0.000 0.999 91 T CA -0.872 61.059 62.100 -0.281 0.000 0.983 91 T CB 1.101 69.882 68.868 -0.145 0.000 0.968 91 T HN 0.537 nan 8.240 nan 0.000 0.446 92 W N 1.552 122.513 121.300 -0.566 0.000 2.529 92 W HA 0.586 5.251 4.660 0.008 0.000 0.321 92 W C -0.080 176.135 176.519 -0.506 0.000 1.047 92 W CA -0.901 56.077 57.345 -0.612 0.000 1.216 92 W CB 2.292 30.981 29.460 -1.285 0.000 1.357 92 W HN 0.632 nan 8.180 nan 0.000 0.489 93 S N 1.447 117.121 115.700 -0.044 0.000 2.519 93 S HA 0.860 5.336 4.470 0.011 0.000 0.309 93 S C -0.002 174.629 174.600 0.052 0.000 1.100 93 S CA -0.088 58.105 58.200 -0.011 0.000 1.059 93 S CB 1.397 64.594 63.200 -0.006 0.000 1.008 93 S HN 0.752 nan 8.310 nan 0.000 0.478 94 G N 2.656 111.508 108.800 0.086 0.000 2.450 94 G HA2 0.537 4.504 3.960 0.011 0.000 0.273 94 G HA3 0.537 4.504 3.960 0.011 0.000 0.273 94 G C -2.168 172.824 174.900 0.154 0.000 1.221 94 G CA -0.695 44.483 45.100 0.131 0.000 0.900 94 G HN 0.779 nan 8.290 nan 0.000 0.483 95 Q N -1.345 118.559 119.800 0.173 0.000 2.418 95 Q HA 0.614 4.960 4.340 0.011 0.000 0.282 95 Q C -1.932 174.191 176.000 0.206 0.000 1.044 95 Q CA -1.062 54.850 55.803 0.183 0.000 0.813 95 Q CB 2.699 31.520 28.738 0.138 0.000 1.428 95 Q HN 0.745 nan 8.270 nan 0.000 0.402 96 Y N 1.061 121.416 120.300 0.090 0.000 2.323 96 Y HA 0.580 5.138 4.550 0.014 0.000 0.331 96 Y C -1.442 174.519 175.900 0.102 0.000 1.092 96 Y CA -0.624 57.517 58.100 0.069 0.000 1.150 96 Y CB 1.508 39.992 38.460 0.040 0.000 1.200 96 Y HN 0.482 nan 8.280 nan 0.000 0.472 97 V N 7.335 126.934 119.914 -0.526 0.000 2.409 97 V HA 0.543 4.669 4.120 0.011 0.000 0.290 97 V C 0.496 176.191 176.094 -0.666 0.000 1.017 97 V CA -0.272 61.778 62.300 -0.416 0.000 0.841 97 V CB 0.817 32.556 31.823 -0.140 0.000 1.003 97 V HN 1.081 nan 8.190 nan 0.000 0.426 98 G N 2.491 110.953 108.800 -0.563 0.000 2.531 98 G HA2 0.778 4.744 3.960 0.011 0.000 0.253 98 G HA3 0.778 4.744 3.960 0.011 0.000 0.253 98 G C 0.444 175.294 174.900 -0.084 0.000 1.439 98 G CA 0.224 45.126 45.100 -0.330 0.000 1.056 98 G HN 1.576 nan 8.290 nan 0.000 0.555 99 G N -1.683 107.126 108.800 0.015 0.000 2.466 99 G HA2 0.283 4.249 3.960 0.011 0.000 0.218 99 G HA3 0.283 4.249 3.960 0.011 0.000 0.218 99 G C 1.247 176.160 174.900 0.022 0.000 1.237 99 G CA 1.146 46.258 45.100 0.021 0.000 0.954 99 G HN 1.785 nan 8.290 nan 0.000 0.580 100 A N -0.186 122.643 122.820 0.015 0.000 1.862 100 A HA 0.057 4.384 4.320 0.011 0.000 0.217 100 A C 1.340 178.932 177.584 0.015 0.000 1.251 100 A CA 2.610 54.655 52.037 0.013 0.000 0.673 100 A CB -0.555 18.452 19.000 0.011 0.000 0.843 100 A HN 1.128 nan 8.150 nan 0.000 0.458 101 E N 0.496 120.708 120.200 0.020 0.000 2.035 101 E HA 0.498 4.854 4.350 0.011 0.000 0.271 101 E C -0.550 176.083 176.600 0.055 0.000 0.953 101 E CA -0.245 56.175 56.400 0.033 0.000 0.777 101 E CB 0.831 30.554 29.700 0.038 0.000 1.104 101 E HN 0.513 nan 8.360 nan 0.000 0.408 102 A N 5.342 128.205 122.820 0.073 0.000 2.511 102 A HA 0.252 4.578 4.320 0.011 0.000 0.242 102 A C 0.255 178.027 177.584 0.313 0.000 1.069 102 A CA -0.003 52.114 52.037 0.134 0.000 0.763 102 A CB 0.257 19.414 19.000 0.261 0.000 1.001 102 A HN 0.763 nan 8.150 nan 0.000 0.498 103 R N 1.232 121.884 120.500 0.255 0.000 2.774 103 R HA 0.770 5.117 4.340 0.011 0.000 0.272 103 R C -1.801 174.621 176.300 0.203 0.000 1.000 103 R CA -0.846 55.471 56.100 0.362 0.000 0.906 103 R CB 1.326 31.755 30.300 0.215 0.000 1.227 103 R HN 0.442 nan 8.270 nan 0.000 0.468 104 I N 2.281 122.978 120.570 0.211 0.000 2.411 104 I HA 0.282 4.458 4.170 0.011 0.000 0.284 104 I C -0.883 175.436 176.117 0.337 0.000 1.012 104 I CA -1.040 60.369 61.300 0.181 0.000 1.119 104 I CB 1.823 39.823 38.000 0.000 0.000 1.261 104 I HN 0.479 nan 8.210 nan 0.000 0.448 105 N N 5.051 123.903 118.700 0.253 0.000 2.426 105 N HA 0.462 5.208 4.740 0.011 0.000 0.275 105 N C -0.328 175.340 175.510 0.263 0.000 1.019 105 N CA -0.245 52.948 53.050 0.238 0.000 0.941 105 N CB 2.025 40.602 38.487 0.151 0.000 1.123 105 N HN 0.625 nan 8.380 nan 0.000 0.486 106 T N -1.117 113.628 114.554 0.318 0.000 2.906 106 T HA 0.457 4.813 4.350 0.011 0.000 0.295 106 T C -0.644 174.207 174.700 0.251 0.000 1.075 106 T CA -0.935 61.353 62.100 0.314 0.000 1.005 106 T CB 2.223 71.390 68.868 0.499 0.000 1.136 106 T HN 0.167 nan 8.240 nan 0.000 0.498 107 Q N 1.129 121.016 119.800 0.145 0.000 2.306 107 Q HA 0.477 4.823 4.340 0.011 0.000 0.265 107 Q C -0.980 175.020 176.000 -0.001 0.000 1.022 107 Q CA -0.727 55.074 55.803 -0.003 0.000 0.853 107 Q CB 2.590 31.294 28.738 -0.057 0.000 1.327 107 Q HN 0.901 nan 8.270 nan 0.000 0.449 108 W N 1.578 122.783 121.300 -0.157 0.000 3.031 108 W HA 0.687 5.354 4.660 0.011 0.000 0.337 108 W C -1.933 174.401 176.519 -0.309 0.000 1.187 108 W CA -0.978 56.133 57.345 -0.389 0.000 1.166 108 W CB 0.788 29.759 29.460 -0.814 0.000 1.437 108 W HN 0.386 nan 8.180 nan 0.000 0.551 109 L N 4.052 125.308 121.223 0.055 0.000 2.356 109 L HA 0.466 4.812 4.340 0.011 0.000 0.277 109 L C -0.424 176.488 176.870 0.071 0.000 0.996 109 L CA -1.046 53.827 54.840 0.055 0.000 0.822 109 L CB 2.063 44.096 42.059 -0.043 0.000 1.256 109 L HN 0.330 nan 8.230 nan 0.000 0.413 110 L N 3.185 124.502 121.223 0.156 0.000 2.298 110 L HA 0.561 4.908 4.340 0.011 0.000 0.284 110 L C -0.842 176.036 176.870 0.012 0.000 1.013 110 L CA 0.190 55.048 54.840 0.029 0.000 0.824 110 L CB 1.590 43.653 42.059 0.007 0.000 1.221 110 L HN 0.586 nan 8.230 nan 0.000 0.418 111 T N 3.353 117.902 114.554 -0.010 0.000 2.797 111 T HA 0.477 4.833 4.350 0.011 0.000 0.279 111 T C -0.041 174.658 174.700 -0.002 0.000 0.991 111 T CA -0.280 61.811 62.100 -0.015 0.000 0.979 111 T CB 1.524 70.380 68.868 -0.020 0.000 0.943 111 T HN 0.661 nan 8.240 nan 0.000 0.444 112 S N 1.254 116.944 115.700 -0.016 0.000 2.593 112 S HA 0.658 5.134 4.470 0.011 0.000 0.297 112 S C 0.670 175.267 174.600 -0.005 0.000 1.112 112 S CA -0.905 57.297 58.200 0.002 0.000 1.043 112 S CB 1.456 64.648 63.200 -0.014 0.000 1.054 112 S HN 0.909 nan 8.310 nan 0.000 0.516 113 G N 1.954 110.766 108.800 0.021 0.000 2.343 113 G HA2 0.449 4.415 3.960 0.011 0.000 0.254 113 G HA3 0.449 4.415 3.960 0.011 0.000 0.254 113 G C 0.028 174.910 174.900 -0.030 0.000 1.277 113 G CA -0.197 44.899 45.100 -0.008 0.000 0.909 113 G HN 0.697 nan 8.290 nan 0.000 0.502 114 T N -0.788 113.743 114.554 -0.039 0.000 2.906 114 T HA 0.718 5.074 4.350 0.011 0.000 0.295 114 T C 0.488 175.169 174.700 -0.032 0.000 1.075 114 T CA -0.276 61.797 62.100 -0.045 0.000 1.005 114 T CB 1.585 70.413 68.868 -0.068 0.000 1.136 114 T HN 0.738 nan 8.240 nan 0.000 0.498 115 T N -0.488 114.052 114.554 -0.024 0.000 2.726 115 T HA 0.317 4.673 4.350 0.011 0.000 0.294 115 T C 1.075 175.781 174.700 0.011 0.000 1.013 115 T CA -0.342 61.754 62.100 -0.006 0.000 0.996 115 T CB 0.417 69.286 68.868 0.002 0.000 1.016 115 T HN 0.741 nan 8.240 nan 0.000 0.529 116 E N 0.227 120.441 120.200 0.023 0.000 2.204 116 E HA 0.010 4.366 4.350 0.011 0.000 0.194 116 E C 2.341 178.989 176.600 0.080 0.000 0.989 116 E CA 1.043 57.468 56.400 0.041 0.000 0.824 116 E CB -0.518 29.201 29.700 0.032 0.000 0.756 116 E HN 0.759 nan 8.360 nan 0.000 0.477 117 A N 1.054 123.924 122.820 0.083 0.000 1.902 117 A HA -0.154 4.172 4.320 0.011 0.000 0.217 117 A C 1.606 179.334 177.584 0.239 0.000 1.181 117 A CA 1.435 53.553 52.037 0.135 0.000 0.623 117 A CB -0.195 18.863 19.000 0.097 0.000 0.818 117 A HN 0.151 nan 8.150 nan 0.000 0.443 118 N N -0.299 118.471 118.700 0.116 0.000 2.268 118 N HA 0.263 5.009 4.740 0.011 0.000 0.204 118 N C 1.299 176.692 175.510 -0.195 0.000 1.124 118 N CA 0.732 53.760 53.050 -0.038 0.000 0.838 118 N CB 0.072 38.499 38.487 -0.100 0.000 0.994 118 N HN 0.437 nan 8.380 nan 0.000 0.489 119 A N 1.141 123.957 122.820 -0.006 0.000 2.024 119 A HA -0.135 4.192 4.320 0.011 0.000 0.220 119 A C 1.909 179.474 177.584 -0.032 0.000 1.164 119 A CA 0.907 52.932 52.037 -0.020 0.000 0.643 119 A CB -0.879 18.152 19.000 0.051 0.000 0.806 119 A HN 0.630 nan 8.150 nan 0.000 0.451 120 W N 1.209 122.506 121.300 -0.006 0.000 2.392 120 W HA -0.102 4.564 4.660 0.010 0.000 0.279 120 W C 0.859 177.374 176.519 -0.007 0.000 1.225 120 W CA 1.219 58.560 57.345 -0.007 0.000 1.233 120 W CB -0.559 28.897 29.460 -0.007 0.000 1.122 120 W HN 0.498 nan 8.180 nan 0.000 0.561 121 K N 1.511 121.293 120.400 -1.029 0.000 2.814 121 K HA 0.289 4.615 4.320 0.011 0.000 0.213 121 K C 0.944 177.279 176.600 -0.440 0.000 1.113 121 K CA 0.464 56.242 56.287 -0.848 0.000 1.145 121 K CB -0.107 31.574 32.500 -1.365 0.000 0.948 121 K HN -0.040 nan 8.250 nan 0.000 0.464 122 S N -0.657 114.883 115.700 -0.267 0.000 2.558 122 S HA 0.024 4.500 4.470 0.011 0.000 0.217 122 S C 0.294 174.832 174.600 -0.104 0.000 0.975 122 S CA -0.222 57.879 58.200 -0.164 0.000 0.912 122 S CB -0.013 63.123 63.200 -0.108 0.000 0.776 122 S HN 0.234 nan 8.310 nan 0.000 0.526 123 T N 2.618 117.116 114.554 -0.093 0.000 2.840 123 T HA 0.563 4.920 4.350 0.011 0.000 0.287 123 T C -0.612 174.064 174.700 -0.040 0.000 0.991 123 T CA -0.591 61.479 62.100 -0.049 0.000 0.964 123 T CB 1.434 70.279 68.868 -0.039 0.000 0.954 123 T HN 0.173 nan 8.240 nan 0.000 0.438 124 L N 2.787 124.015 121.223 0.008 0.000 2.360 124 L HA 0.806 5.153 4.340 0.011 0.000 0.271 124 L C -0.067 176.786 176.870 -0.028 0.000 1.057 124 L CA -1.031 53.828 54.840 0.030 0.000 0.803 124 L CB 1.519 43.672 42.059 0.157 0.000 1.207 124 L HN 0.332 nan 8.230 nan 0.000 0.445 125 V N 1.204 120.973 119.914 -0.242 0.000 2.823 125 V HA 0.986 5.113 4.120 0.011 0.000 0.312 125 V C -0.147 175.315 176.094 -1.053 0.000 1.072 125 V CA 0.128 62.105 62.300 -0.539 0.000 0.937 125 V CB 1.858 33.490 31.823 -0.319 0.000 1.013 125 V HN 0.877 nan 8.190 nan 0.000 0.430 126 G N 3.619 111.358 108.800 -1.768 0.000 2.634 126 G HA2 0.700 4.666 3.960 0.011 0.000 0.309 126 G HA3 0.700 4.666 3.960 0.011 0.000 0.309 126 G C -1.582 172.604 174.900 -1.190 0.000 1.299 126 G CA -0.119 43.982 45.100 -1.664 0.000 0.798 126 G HN 1.566 nan 8.290 nan 0.000 0.490 127 H N -1.722 117.021 119.070 -0.546 0.000 3.012 127 H HA 0.819 5.383 4.556 0.013 0.000 0.367 127 H C -1.993 173.476 175.328 0.236 0.000 1.211 127 H CA -0.936 55.036 56.048 -0.126 0.000 1.139 127 H CB 2.688 32.401 29.762 -0.081 0.000 1.838 127 H HN 0.359 nan 8.280 nan 0.000 0.550 128 D N 0.916 121.548 120.400 0.386 0.000 2.857 128 D HA 0.420 5.066 4.640 0.011 0.000 0.227 128 D C -0.897 175.486 176.300 0.139 0.000 1.192 128 D CA -0.455 53.701 54.000 0.259 0.000 0.857 128 D CB 2.595 43.638 40.800 0.405 0.000 1.645 128 D HN 0.692 nan 8.370 nan 0.000 0.482 129 T N 1.314 115.837 114.554 -0.052 0.000 2.824 129 T HA 0.574 4.930 4.350 0.011 0.000 0.282 129 T C -0.594 174.009 174.700 -0.161 0.000 0.993 129 T CA -0.489 61.618 62.100 0.011 0.000 0.967 129 T CB 0.559 69.496 68.868 0.116 0.000 0.960 129 T HN 0.064 nan 8.240 nan 0.000 0.441 130 F N 1.319 121.472 119.950 0.337 0.000 2.480 130 F HA 0.619 5.151 4.527 0.009 0.000 0.329 130 F C 0.893 177.004 175.800 0.518 0.000 1.091 130 F CA -0.702 57.544 58.000 0.409 0.000 0.972 130 F CB 2.047 41.282 39.000 0.391 0.000 1.150 130 F HN 0.381 nan 8.300 nan 0.000 0.467 131 T N 2.156 117.115 114.554 0.674 0.000 2.885 131 T HA 0.330 4.686 4.350 0.011 0.000 0.285 131 T C -0.231 174.653 174.700 0.306 0.000 1.019 131 T CA -0.982 61.411 62.100 0.489 0.000 1.010 131 T CB 1.980 71.006 68.868 0.264 0.000 1.022 131 T HN 0.412 nan 8.240 nan 0.000 0.466 132 K N 0.000 120.271 120.400 -0.215 0.000 2.780 132 K HA 0.000 4.326 4.320 0.011 0.000 0.191 132 K CA 0.000 55.877 56.287 -0.683 0.000 0.838 132 K CB 0.000 31.852 32.500 -1.079 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543