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 1rxj_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXXXXKRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 3.963 3.960 0.006 0.000 0.244 16 G C 0.000 174.709 174.900 -0.319 0.000 0.946 16 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 17 I N 1.405 121.674 120.570 -0.502 0.000 2.480 17 I HA 0.055 4.228 4.170 0.006 0.000 0.251 17 I C 1.351 177.403 176.117 -0.108 0.000 1.124 17 I CA 0.838 61.909 61.300 -0.381 0.000 1.444 17 I CB -0.003 37.612 38.000 -0.641 0.000 1.098 17 I HN -0.030 nan 8.210 nan 0.000 0.428 18 T N 1.901 116.325 114.554 -0.218 0.000 2.908 18 T HA 0.387 4.741 4.350 0.006 0.000 0.301 18 T C 0.274 174.869 174.700 -0.175 0.000 1.019 18 T CA 0.880 62.858 62.100 -0.203 0.000 1.152 18 T CB 0.366 69.119 68.868 -0.192 0.000 0.966 18 T HN 0.658 nan 8.240 nan 0.000 0.540 19 G N 2.403 111.058 108.800 -0.241 0.000 2.350 19 G HA2 0.302 4.266 3.960 0.006 0.000 0.282 19 G HA3 0.302 4.266 3.960 0.006 0.000 0.282 19 G C -1.029 173.594 174.900 -0.462 0.000 1.314 19 G CA -0.932 43.948 45.100 -0.367 0.000 0.915 19 G HN 0.646 nan 8.290 nan 0.000 0.499 20 T N 0.825 115.034 114.554 -0.574 0.000 2.779 20 T HA 0.620 4.973 4.350 0.006 0.000 0.280 20 T C -1.103 173.146 174.700 -0.751 0.000 0.987 20 T CA 0.134 61.902 62.100 -0.553 0.000 0.966 20 T CB 0.727 69.344 68.868 -0.418 0.000 0.933 20 T HN 0.448 nan 8.240 nan 0.000 0.442 21 W N 2.040 123.021 121.300 -0.531 0.000 2.799 21 W HA 0.680 5.347 4.660 0.012 0.000 0.349 21 W C -1.121 175.163 176.519 -0.391 0.000 1.100 21 W CA -0.930 56.245 57.345 -0.283 0.000 1.174 21 W CB 1.162 30.650 29.460 0.047 0.000 1.427 21 W HN 0.537 nan 8.180 nan 0.000 0.547 22 Y N 1.753 122.368 120.300 0.524 0.000 2.477 22 Y HA 0.326 4.880 4.550 0.007 0.000 0.347 22 Y C 0.365 176.427 175.900 0.269 0.000 0.981 22 Y CA -1.371 56.935 58.100 0.343 0.000 1.033 22 Y CB 1.266 39.825 38.460 0.166 0.000 1.245 22 Y HN 0.428 nan 8.280 nan 0.000 0.455 23 N N 0.572 119.375 118.700 0.172 0.000 2.604 23 N HA 0.095 4.838 4.740 0.006 0.000 0.297 23 N C 0.825 176.336 175.510 0.003 0.000 1.266 23 N CA -0.698 52.235 53.050 -0.195 0.000 0.961 23 N CB 0.388 38.451 38.487 -0.706 0.000 1.166 23 N HN 0.640 nan 8.380 nan 0.000 0.601 24 Q N -0.287 119.498 119.800 -0.025 0.000 2.291 24 Q HA -0.030 4.313 4.340 0.006 0.000 0.205 24 Q C 1.170 177.194 176.000 0.040 0.000 0.970 24 Q CA 1.354 57.175 55.803 0.029 0.000 0.876 24 Q CB -0.649 28.111 28.738 0.037 0.000 0.935 24 Q HN 0.743 nan 8.270 nan 0.000 0.455 25 L N -0.070 121.181 121.223 0.047 0.000 2.554 25 L HA 0.198 4.541 4.340 0.006 0.000 0.226 25 L C 1.265 178.177 176.870 0.070 0.000 1.137 25 L CA 0.517 55.393 54.840 0.061 0.000 0.863 25 L CB -0.229 41.877 42.059 0.079 0.000 0.985 25 L HN 0.472 nan 8.230 nan 0.000 0.451 26 G N -0.548 108.304 108.800 0.087 0.000 2.141 26 G HA2 -0.260 3.703 3.960 0.006 0.000 0.242 26 G HA3 -0.260 3.703 3.960 0.006 0.000 0.242 26 G C 0.302 175.298 174.900 0.160 0.000 0.982 26 G CA 0.222 45.384 45.100 0.103 0.000 0.662 26 G HN 0.295 nan 8.290 nan 0.000 0.527 27 S N 0.414 116.213 115.700 0.164 0.000 2.579 27 S HA 0.532 5.005 4.470 0.006 0.000 0.275 27 S C 0.514 175.186 174.600 0.121 0.000 1.345 27 S CA 0.607 58.882 58.200 0.124 0.000 1.031 27 S CB 1.234 64.530 63.200 0.161 0.000 0.892 27 S HN 0.438 nan 8.310 nan 0.000 0.529 28 T N 3.430 117.958 114.554 -0.043 0.000 2.770 28 T HA 0.402 4.756 4.350 0.006 0.000 0.283 28 T C -1.001 173.539 174.700 -0.268 0.000 0.988 28 T CA -0.286 61.770 62.100 -0.074 0.000 0.957 28 T CB 0.193 69.080 68.868 0.032 0.000 0.930 28 T HN 0.429 nan 8.240 nan 0.000 0.443 29 F N 5.477 125.195 119.950 -0.386 0.000 2.347 29 F HA 0.598 5.127 4.527 0.005 0.000 0.366 29 F C -1.050 174.574 175.800 -0.295 0.000 1.107 29 F CA -2.092 55.660 58.000 -0.413 0.000 1.058 29 F CB 0.120 38.836 39.000 -0.473 0.000 1.236 29 F HN 0.433 nan 8.300 nan 0.000 0.456 30 I N 7.281 127.632 120.570 -0.365 0.000 2.330 30 I HA 0.475 4.648 4.170 0.006 0.000 0.289 30 I C -0.808 174.981 176.117 -0.547 0.000 1.001 30 I CA -0.928 60.120 61.300 -0.420 0.000 1.193 30 I CB 1.527 39.384 38.000 -0.238 0.000 1.345 30 I HN 0.367 nan 8.210 nan 0.000 0.461 31 V N 5.378 124.896 119.914 -0.659 0.000 2.925 31 V HA 0.595 4.719 4.120 0.006 0.000 0.311 31 V C -0.639 175.212 176.094 -0.406 0.000 1.104 31 V CA -0.028 61.881 62.300 -0.652 0.000 0.954 31 V CB 2.827 33.940 31.823 -1.184 0.000 1.022 31 V HN 0.754 nan 8.190 nan 0.000 0.427 32 T N 4.927 119.299 114.554 -0.303 0.000 2.841 32 T HA 0.746 5.100 4.350 0.006 0.000 0.285 32 T C -0.482 174.092 174.700 -0.210 0.000 0.991 32 T CA -0.006 61.959 62.100 -0.223 0.000 0.966 32 T CB 1.462 70.239 68.868 -0.152 0.000 0.962 32 T HN 1.104 nan 8.240 nan 0.000 0.438 33 A N 2.545 125.218 122.820 -0.245 0.000 2.260 33 A HA 0.798 5.121 4.320 0.006 0.000 0.314 33 A C 0.628 178.189 177.584 -0.039 0.000 1.257 33 A CA -0.619 51.250 52.037 -0.279 0.000 0.871 33 A CB 0.491 19.057 19.000 -0.722 0.000 1.166 33 A HN 0.938 nan 8.150 nan 0.000 0.522 34 G N 0.159 109.045 108.800 0.144 0.000 2.477 34 G HA2 0.503 4.467 3.960 0.006 0.000 0.304 34 G HA3 0.503 4.467 3.960 0.006 0.000 0.304 34 G C 0.966 175.982 174.900 0.194 0.000 1.175 34 G CA 0.083 45.261 45.100 0.130 0.000 0.907 34 G HN 1.280 nan 8.290 nan 0.000 0.509 35 A N -0.116 122.762 122.820 0.096 0.000 2.070 35 A HA 0.014 4.338 4.320 0.006 0.000 0.220 35 A C 1.595 179.186 177.584 0.012 0.000 1.159 35 A CA 1.759 53.837 52.037 0.069 0.000 0.656 35 A CB -0.021 18.999 19.000 0.034 0.000 0.800 35 A HN 0.476 nan 8.150 nan 0.000 0.453 36 D N -2.111 118.288 120.400 -0.002 0.000 2.463 36 D HA 0.358 5.002 4.640 0.006 0.000 0.224 36 D C 1.047 177.284 176.300 -0.106 0.000 1.174 36 D CA 0.839 54.808 54.000 -0.052 0.000 0.829 36 D CB 0.060 40.846 40.800 -0.024 0.000 0.993 36 D HN 0.452 nan 8.370 nan 0.000 0.497 37 G N -0.262 108.431 108.800 -0.178 0.000 2.179 37 G HA2 -0.130 3.833 3.960 0.006 0.000 0.220 37 G HA3 -0.130 3.833 3.960 0.006 0.000 0.220 37 G C 0.512 175.429 174.900 0.028 0.000 0.990 37 G CA -0.034 44.846 45.100 -0.365 0.000 0.646 37 G HN 0.570 nan 8.290 nan 0.000 0.517 38 A N 0.365 123.276 122.820 0.152 0.000 2.363 38 A HA 0.766 5.089 4.320 0.006 0.000 0.270 38 A C 0.273 177.980 177.584 0.205 0.000 1.121 38 A CA 0.008 52.138 52.037 0.156 0.000 0.800 38 A CB 0.463 19.513 19.000 0.083 0.000 1.052 38 A HN 0.815 nan 8.150 nan 0.000 0.493 39 L N 2.449 123.761 121.223 0.149 0.000 2.322 39 L HA 0.651 4.994 4.340 0.006 0.000 0.281 39 L C 0.273 177.152 176.870 0.015 0.000 1.014 39 L CA -0.433 54.435 54.840 0.046 0.000 0.815 39 L CB 2.130 44.229 42.059 0.067 0.000 1.247 39 L HN 0.911 nan 8.230 nan 0.000 0.421 40 T N -0.655 113.868 114.554 -0.052 0.000 2.903 40 T HA 0.938 5.292 4.350 0.006 0.000 0.299 40 T C -0.223 174.414 174.700 -0.106 0.000 1.093 40 T CA -0.251 61.822 62.100 -0.046 0.000 1.002 40 T CB 2.611 71.461 68.868 -0.031 0.000 1.127 40 T HN 0.944 nan 8.240 nan 0.000 0.488 41 G N 0.829 109.585 108.800 -0.074 0.000 2.404 41 G HA2 0.532 4.495 3.960 0.006 0.000 0.253 41 G HA3 0.532 4.495 3.960 0.006 0.000 0.253 41 G C -0.793 174.089 174.900 -0.031 0.000 1.253 41 G CA -0.045 44.994 45.100 -0.102 0.000 0.917 41 G HN 1.673 nan 8.290 nan 0.000 0.480 42 T N -2.710 111.830 114.554 -0.023 0.000 2.896 42 T HA 0.717 5.070 4.350 0.006 0.000 0.297 42 T C -1.623 173.169 174.700 0.153 0.000 1.108 42 T CA -0.644 61.496 62.100 0.067 0.000 1.004 42 T CB 2.559 71.449 68.868 0.036 0.000 1.159 42 T HN 1.191 nan 8.240 nan 0.000 0.499 43 Y N 0.206 120.572 120.300 0.110 0.000 2.442 43 Y HA 0.604 5.159 4.550 0.008 0.000 0.344 43 Y C -0.561 175.518 175.900 0.299 0.000 0.976 43 Y CA -0.757 57.446 58.100 0.172 0.000 1.040 43 Y CB 2.040 40.561 38.460 0.101 0.000 1.228 43 Y HN 0.958 nan 8.280 nan 0.000 0.451 44 E N 4.043 124.315 120.200 0.120 0.000 2.216 44 E HA 0.374 4.728 4.350 0.006 0.000 0.260 44 E C -1.297 175.464 176.600 0.269 0.000 0.880 44 E CA -0.382 56.190 56.400 0.287 0.000 0.765 44 E CB 1.492 31.281 29.700 0.147 0.000 1.174 44 E HN 0.619 nan 8.360 nan 0.000 0.417 53 R N 0.964 121.445 120.500 -0.032 0.000 2.500 53 R HA 0.520 4.864 4.340 0.006 0.000 0.275 53 R C -0.624 175.569 176.300 -0.179 0.000 1.051 53 R CA -0.432 55.686 56.100 0.029 0.000 1.088 53 R CB 0.658 30.982 30.300 0.040 0.000 1.063 53 R HN 0.305 nan 8.270 nan 0.000 0.511 54 Y N -0.191 120.198 120.300 0.149 0.000 2.446 54 Y HA 0.266 4.819 4.550 0.006 0.000 0.345 54 Y C 0.109 176.028 175.900 0.031 0.000 0.984 54 Y CA -1.044 57.098 58.100 0.070 0.000 1.058 54 Y CB 1.470 39.911 38.460 -0.031 0.000 1.220 54 Y HN 0.186 nan 8.280 nan 0.000 0.455 55 V N 4.669 124.662 119.914 0.132 0.000 2.740 55 V HA 0.144 4.268 4.120 0.006 0.000 0.303 55 V C -0.158 175.980 176.094 0.074 0.000 1.054 55 V CA -0.070 62.277 62.300 0.078 0.000 1.106 55 V CB 0.283 32.134 31.823 0.047 0.000 0.957 55 V HN 0.585 nan 8.190 nan 0.000 0.486 56 L N 3.189 124.459 121.223 0.078 0.000 2.370 56 L HA 1.041 5.384 4.340 0.006 0.000 0.266 56 L C -0.228 176.697 176.870 0.092 0.000 1.002 56 L CA -0.255 54.650 54.840 0.108 0.000 0.818 56 L CB 2.369 44.526 42.059 0.163 0.000 1.325 56 L HN 0.682 nan 8.230 nan 0.000 0.418 57 T N -0.925 113.706 114.554 0.129 0.000 2.903 57 T HA 1.001 5.354 4.350 0.006 0.000 0.299 57 T C -0.157 174.660 174.700 0.196 0.000 1.093 57 T CA -0.192 61.980 62.100 0.120 0.000 1.002 57 T CB 1.653 70.569 68.868 0.081 0.000 1.127 57 T HN 1.312 nan 8.240 nan 0.000 0.488 58 G N 0.684 109.597 108.800 0.188 0.000 2.561 58 G HA2 0.671 4.634 3.960 0.006 0.000 0.310 58 G HA3 0.671 4.634 3.960 0.006 0.000 0.310 58 G C -1.915 173.104 174.900 0.197 0.000 1.292 58 G CA -1.021 44.221 45.100 0.236 0.000 0.811 58 G HN 0.721 nan 8.290 nan 0.000 0.482 59 R N -1.074 119.560 120.500 0.222 0.000 2.740 59 R HA 0.620 4.963 4.340 0.006 0.000 0.273 59 R C -1.619 174.850 176.300 0.282 0.000 0.998 59 R CA -0.659 55.561 56.100 0.199 0.000 0.900 59 R CB 1.688 32.051 30.300 0.104 0.000 1.223 59 R HN 0.887 nan 8.270 nan 0.000 0.466 60 Y N -2.143 118.194 120.300 0.062 0.000 2.615 60 Y HA 0.443 4.998 4.550 0.009 0.000 0.341 60 Y C -0.781 175.144 175.900 0.043 0.000 1.089 60 Y CA -1.607 56.529 58.100 0.060 0.000 1.049 60 Y CB 1.065 39.549 38.460 0.041 0.000 1.296 60 Y HN 0.425 nan 8.280 nan 0.000 0.470 61 D N 1.475 121.843 120.400 -0.053 0.000 2.342 61 D HA 0.112 4.755 4.640 0.006 0.000 0.260 61 D C 0.727 176.867 176.300 -0.268 0.000 1.278 61 D CA 0.566 54.484 54.000 -0.136 0.000 0.910 61 D CB 0.824 41.639 40.800 0.025 0.000 1.079 61 D HN 0.688 nan 8.370 nan 0.000 0.496 62 S N 2.324 117.727 115.700 -0.495 0.000 2.603 62 S HA 0.204 4.677 4.470 0.006 0.000 0.220 62 S C 0.807 175.358 174.600 -0.081 0.000 0.967 62 S CA -0.084 57.886 58.200 -0.385 0.000 0.920 62 S CB 0.289 63.233 63.200 -0.428 0.000 0.773 62 S HN 0.456 nan 8.310 nan 0.000 0.529 63 A N 2.451 125.240 122.820 -0.050 0.000 3.266 63 A HA 0.583 4.906 4.320 0.006 0.000 0.310 63 A C -2.692 174.906 177.584 0.024 0.000 1.066 63 A CA -1.282 50.756 52.037 0.002 0.000 0.839 63 A CB 0.443 19.437 19.000 -0.011 0.000 1.192 63 A HN 0.347 nan 8.150 nan 0.000 0.496 64 P HA 0.389 nan 4.420 nan 0.000 0.272 64 P C 0.487 177.821 177.300 0.058 0.000 1.240 64 P CA 0.030 63.173 63.100 0.072 0.000 0.791 64 P CB 0.737 32.508 31.700 0.119 0.000 0.978 65 A N 1.227 124.079 122.820 0.054 0.000 2.492 65 A HA 0.267 4.590 4.320 0.006 0.000 0.236 65 A C 1.031 178.645 177.584 0.049 0.000 1.078 65 A CA 0.568 52.631 52.037 0.044 0.000 0.773 65 A CB -0.727 18.297 19.000 0.040 0.000 1.023 65 A HN 0.646 nan 8.150 nan 0.000 0.504 66 T N -1.703 112.875 114.554 0.040 0.000 3.275 66 T HA 0.331 4.684 4.350 0.006 0.000 0.265 66 T C -0.261 174.460 174.700 0.035 0.000 0.978 66 T CA 0.293 62.418 62.100 0.041 0.000 0.923 66 T CB -0.280 68.609 68.868 0.035 0.000 1.126 66 T HN 0.676 nan 8.240 nan 0.000 0.538 67 D N -0.302 120.118 120.400 0.034 0.000 2.501 67 D HA 0.325 4.968 4.640 0.006 0.000 0.224 67 D C 1.532 177.849 176.300 0.028 0.000 1.202 67 D CA -0.093 53.924 54.000 0.028 0.000 0.829 67 D CB -0.254 40.560 40.800 0.025 0.000 1.023 67 D HN 0.447 nan 8.370 nan 0.000 0.499 68 G N -0.189 108.631 108.800 0.033 0.000 2.217 68 G HA2 -0.277 3.687 3.960 0.006 0.000 0.246 68 G HA3 -0.277 3.687 3.960 0.006 0.000 0.246 68 G C 0.461 175.380 174.900 0.031 0.000 0.990 68 G CA 0.141 45.260 45.100 0.030 0.000 0.627 68 G HN 0.411 nan 8.290 nan 0.000 0.522 69 S N 0.832 116.555 115.700 0.038 0.000 2.579 69 S HA 0.527 5.000 4.470 0.006 0.000 0.275 69 S C 1.217 175.850 174.600 0.055 0.000 1.345 69 S CA 0.165 58.390 58.200 0.041 0.000 1.031 69 S CB 1.186 64.412 63.200 0.044 0.000 0.892 69 S HN 1.260 nan 8.310 nan 0.000 0.529 70 G N 0.807 109.640 108.800 0.054 0.000 2.653 70 G HA2 0.397 4.360 3.960 0.006 0.000 0.265 70 G HA3 0.397 4.360 3.960 0.006 0.000 0.265 70 G C -0.644 174.334 174.900 0.130 0.000 1.237 70 G CA -0.468 44.678 45.100 0.075 0.000 0.946 70 G HN 0.585 nan 8.290 nan 0.000 0.522 71 T N 0.791 115.468 114.554 0.206 0.000 2.770 71 T HA 0.558 4.912 4.350 0.006 0.000 0.297 71 T C 0.554 175.388 174.700 0.224 0.000 0.997 71 T CA -0.018 62.226 62.100 0.241 0.000 0.949 71 T CB 1.095 70.173 68.868 0.350 0.000 0.941 71 T HN 0.819 nan 8.240 nan 0.000 0.457 72 A N 4.347 127.270 122.820 0.171 0.000 2.462 72 A HA 0.745 5.068 4.320 0.006 0.000 0.243 72 A C 0.099 177.803 177.584 0.200 0.000 1.076 72 A CA -0.381 51.749 52.037 0.155 0.000 0.773 72 A CB -0.110 18.954 19.000 0.107 0.000 1.010 72 A HN 0.990 nan 8.150 nan 0.000 0.493 73 L N -0.743 120.603 121.223 0.206 0.000 2.838 73 L HA 0.985 5.329 4.340 0.006 0.000 0.266 73 L C -0.364 176.650 176.870 0.240 0.000 1.040 73 L CA -0.532 54.465 54.840 0.261 0.000 0.906 73 L CB 1.674 43.921 42.059 0.314 0.000 1.501 73 L HN 1.147 nan 8.230 nan 0.000 0.407 74 G N -0.250 108.723 108.800 0.288 0.000 2.673 74 G HA2 0.668 4.632 3.960 0.006 0.000 0.292 74 G HA3 0.668 4.632 3.960 0.006 0.000 0.292 74 G C -2.462 172.667 174.900 0.383 0.000 1.450 74 G CA -0.241 44.990 45.100 0.218 0.000 0.837 74 G HN 1.311 nan 8.290 nan 0.000 0.505 75 W N -0.505 120.856 121.300 0.102 0.000 3.074 75 W HA 0.796 5.459 4.660 0.005 0.000 0.332 75 W C -1.107 175.500 176.519 0.146 0.000 1.253 75 W CA -1.238 56.156 57.345 0.082 0.000 1.180 75 W CB 1.073 30.543 29.460 0.016 0.000 1.445 75 W HN 0.599 nan 8.180 nan 0.000 0.573 76 T N 1.823 116.541 114.554 0.274 0.000 2.876 76 T HA 0.612 4.966 4.350 0.006 0.000 0.289 76 T C -1.397 173.387 174.700 0.140 0.000 1.014 76 T CA -0.634 61.542 62.100 0.128 0.000 0.986 76 T CB 1.828 70.725 68.868 0.049 0.000 1.021 76 T HN 0.430 nan 8.240 nan 0.000 0.458 77 V N 2.257 122.158 119.914 -0.021 0.000 2.444 77 V HA 0.721 4.845 4.120 0.006 0.000 0.294 77 V C 0.058 175.836 176.094 -0.526 0.000 1.022 77 V CA -0.979 61.122 62.300 -0.332 0.000 0.850 77 V CB 1.486 32.874 31.823 -0.724 0.000 0.992 77 V HN 1.109 nan 8.190 nan 0.000 0.426 78 A N 4.052 126.669 122.820 -0.339 0.000 2.301 78 A HA 0.528 4.852 4.320 0.006 0.000 0.298 78 A C -0.445 176.968 177.584 -0.285 0.000 1.185 78 A CA -0.396 51.493 52.037 -0.246 0.000 0.830 78 A CB 0.179 19.147 19.000 -0.053 0.000 1.112 78 A HN 0.948 nan 8.150 nan 0.000 0.508 79 W N 2.522 123.778 121.300 -0.073 0.000 1.992 79 W HA 0.295 4.958 4.660 0.006 0.000 0.449 79 W C 0.806 177.368 176.519 0.073 0.000 0.617 79 W CA 0.045 57.254 57.345 -0.226 0.000 2.341 79 W CB 0.135 29.401 29.460 -0.323 0.000 1.156 79 W HN 0.589 nan 8.180 nan 0.000 0.538 80 K N 2.603 123.225 120.400 0.368 0.000 2.376 80 K HA 0.234 4.557 4.320 0.006 0.000 0.257 80 K C -0.292 176.504 176.600 0.326 0.000 0.939 80 K CA -0.486 55.992 56.287 0.319 0.000 0.809 80 K CB 0.811 33.399 32.500 0.147 0.000 1.121 80 K HN 0.138 nan 8.250 nan 0.000 0.425 81 N N 1.570 120.381 118.700 0.185 0.000 3.439 81 N HA 0.138 4.881 4.740 0.006 0.000 0.343 81 N C -0.060 175.385 175.510 -0.108 0.000 1.597 81 N CA -0.693 52.328 53.050 -0.049 0.000 0.733 81 N CB 0.011 38.308 38.487 -0.318 0.000 1.973 81 N HN 0.572 nan 8.380 nan 0.000 0.646 82 N N -1.723 116.799 118.700 -0.296 0.000 2.512 82 N HA -0.011 4.733 4.740 0.006 0.000 0.183 82 N C 0.053 175.214 175.510 -0.583 0.000 1.073 82 N CA 0.770 53.519 53.050 -0.502 0.000 0.911 82 N CB -0.057 37.982 38.487 -0.745 0.000 0.964 82 N HN 0.397 nan 8.380 nan 0.000 0.447 83 Y N -0.175 120.109 120.300 -0.027 0.000 2.483 83 Y HA 0.347 4.900 4.550 0.005 0.000 0.258 83 Y C 0.453 176.369 175.900 0.027 0.000 1.083 83 Y CA -0.174 57.923 58.100 -0.005 0.000 1.283 83 Y CB 0.650 39.098 38.460 -0.019 0.000 1.178 83 Y HN -0.210 nan 8.280 nan 0.000 0.515 84 R N 0.243 120.851 120.500 0.181 0.000 2.707 84 R HA 0.379 4.723 4.340 0.006 0.000 0.272 84 R C -1.755 174.638 176.300 0.154 0.000 1.011 84 R CA -0.897 55.308 56.100 0.175 0.000 0.893 84 R CB 1.793 32.248 30.300 0.259 0.000 1.233 84 R HN -0.134 nan 8.270 nan 0.000 0.464 85 N N 0.356 119.081 118.700 0.042 0.000 2.533 85 N HA 0.289 5.033 4.740 0.006 0.000 0.289 85 N C -0.665 174.698 175.510 -0.245 0.000 1.103 85 N CA -0.205 52.795 53.050 -0.083 0.000 0.877 85 N CB 2.076 40.434 38.487 -0.216 0.000 1.419 85 N HN 0.753 nan 8.380 nan 0.000 0.517 86 A N 2.130 124.893 122.820 -0.095 0.000 2.251 86 A HA 0.130 4.454 4.320 0.006 0.000 0.209 86 A C -0.010 177.555 177.584 -0.032 0.000 1.187 86 A CA 0.180 52.166 52.037 -0.086 0.000 0.823 86 A CB -0.508 18.454 19.000 -0.063 0.000 0.846 86 A HN 0.794 nan 8.150 nan 0.000 0.486 87 H N 0.417 119.540 119.070 0.088 0.000 2.672 87 H HA -0.143 4.416 4.556 0.005 0.000 0.325 87 H C 0.106 175.468 175.328 0.057 0.000 1.158 87 H CA 0.893 56.978 56.048 0.063 0.000 1.134 87 H CB -2.057 27.725 29.762 0.034 0.000 1.553 87 H HN 0.853 nan 8.280 nan 0.000 0.419 88 S N -1.630 114.181 115.700 0.184 0.000 2.611 88 S HA 0.901 5.375 4.470 0.006 0.000 0.268 88 S C -0.899 173.847 174.600 0.243 0.000 1.156 88 S CA -0.468 57.833 58.200 0.169 0.000 0.817 88 S CB 2.943 66.208 63.200 0.108 0.000 1.122 88 S HN 1.036 nan 8.310 nan 0.000 0.466 89 A N 0.760 123.689 122.820 0.181 0.000 2.520 89 A HA 0.822 5.145 4.320 0.006 0.000 0.298 89 A C -0.632 176.965 177.584 0.022 0.000 1.051 89 A CA -0.702 51.373 52.037 0.062 0.000 0.690 89 A CB 1.681 20.670 19.000 -0.018 0.000 1.281 89 A HN 0.883 nan 8.150 nan 0.000 0.402 90 T N 2.100 116.601 114.554 -0.088 0.000 2.823 90 T HA 0.694 5.048 4.350 0.006 0.000 0.279 90 T C 0.052 174.488 174.700 -0.439 0.000 0.998 90 T CA -0.085 61.804 62.100 -0.353 0.000 0.994 90 T CB 1.362 69.811 68.868 -0.698 0.000 0.960 90 T HN 1.015 nan 8.240 nan 0.000 0.448 91 T N 0.331 114.633 114.554 -0.420 0.000 2.823 91 T HA 0.587 4.941 4.350 0.006 0.000 0.279 91 T C -0.854 173.567 174.700 -0.465 0.000 0.998 91 T CA -0.889 61.018 62.100 -0.322 0.000 0.994 91 T CB 1.049 69.823 68.868 -0.157 0.000 0.960 91 T HN 0.551 nan 8.240 nan 0.000 0.448 92 W N 1.844 122.744 121.300 -0.667 0.000 2.478 92 W HA 0.566 5.226 4.660 0.000 0.000 0.318 92 W C 0.127 176.316 176.519 -0.550 0.000 1.062 92 W CA -0.873 56.047 57.345 -0.708 0.000 1.210 92 W CB 2.104 30.649 29.460 -1.525 0.000 1.325 92 W HN 0.692 nan 8.180 nan 0.000 0.496 93 S N 1.950 117.608 115.700 -0.069 0.000 2.519 93 S HA 0.871 5.345 4.470 0.006 0.000 0.309 93 S C -0.121 174.509 174.600 0.051 0.000 1.100 93 S CA -0.077 58.116 58.200 -0.010 0.000 1.059 93 S CB 1.344 64.538 63.200 -0.011 0.000 1.008 93 S HN 0.742 nan 8.310 nan 0.000 0.478 94 G N 2.653 111.510 108.800 0.095 0.000 2.500 94 G HA2 0.555 4.519 3.960 0.006 0.000 0.299 94 G HA3 0.555 4.519 3.960 0.006 0.000 0.299 94 G C -2.124 172.864 174.900 0.146 0.000 1.242 94 G CA -0.691 44.486 45.100 0.129 0.000 0.859 94 G HN 0.865 nan 8.290 nan 0.000 0.481 95 Q N -1.203 118.689 119.800 0.153 0.000 2.345 95 Q HA 0.598 4.941 4.340 0.006 0.000 0.275 95 Q C -1.882 174.219 176.000 0.169 0.000 1.063 95 Q CA -1.051 54.848 55.803 0.160 0.000 0.819 95 Q CB 2.627 31.435 28.738 0.116 0.000 1.356 95 Q HN 0.734 nan 8.270 nan 0.000 0.418 96 Y N 1.898 122.234 120.300 0.059 0.000 2.316 96 Y HA 0.508 5.059 4.550 0.003 0.000 0.331 96 Y C -1.332 174.605 175.900 0.062 0.000 1.083 96 Y CA -0.395 57.718 58.100 0.021 0.000 1.206 96 Y CB 1.236 39.692 38.460 -0.008 0.000 1.195 96 Y HN 0.495 nan 8.280 nan 0.000 0.497 97 V N 7.451 126.988 119.914 -0.628 0.000 2.376 97 V HA 0.522 4.645 4.120 0.006 0.000 0.287 97 V C 0.571 176.218 176.094 -0.745 0.000 1.015 97 V CA -0.400 61.602 62.300 -0.495 0.000 0.834 97 V CB 0.831 32.547 31.823 -0.179 0.000 1.001 97 V HN 1.073 nan 8.190 nan 0.000 0.428 98 G N 2.432 110.849 108.800 -0.640 0.000 2.543 98 G HA2 0.738 4.702 3.960 0.006 0.000 0.290 98 G HA3 0.738 4.702 3.960 0.006 0.000 0.290 98 G C 0.392 175.245 174.900 -0.077 0.000 1.310 98 G CA 0.313 45.235 45.100 -0.296 0.000 1.025 98 G HN 1.536 nan 8.290 nan 0.000 0.502 99 G N -1.364 107.449 108.800 0.022 0.000 2.451 99 G HA2 0.295 4.259 3.960 0.006 0.000 0.208 99 G HA3 0.295 4.259 3.960 0.006 0.000 0.208 99 G C 1.219 176.141 174.900 0.037 0.000 1.248 99 G CA 0.834 45.952 45.100 0.030 0.000 0.989 99 G HN 1.733 nan 8.290 nan 0.000 0.559 100 A N -0.627 122.211 122.820 0.030 0.000 1.972 100 A HA 0.300 4.623 4.320 0.006 0.000 0.219 100 A C 1.499 179.108 177.584 0.041 0.000 1.169 100 A CA 2.722 54.779 52.037 0.033 0.000 0.635 100 A CB -0.187 18.829 19.000 0.026 0.000 0.810 100 A HN 1.323 nan 8.150 nan 0.000 0.446 101 E N 0.061 120.285 120.200 0.040 0.000 3.170 101 E HA 0.547 4.900 4.350 0.006 0.000 0.212 101 E C -0.365 176.276 176.600 0.067 0.000 1.143 101 E CA -0.186 56.248 56.400 0.057 0.000 1.139 101 E CB -0.296 29.433 29.700 0.049 0.000 1.346 101 E HN 0.377 nan 8.360 nan 0.000 0.432 102 A N 4.075 126.956 122.820 0.100 0.000 2.524 102 A HA 0.508 4.832 4.320 0.006 0.000 0.250 102 A C 0.164 177.934 177.584 0.310 0.000 1.078 102 A CA 0.078 52.207 52.037 0.153 0.000 0.761 102 A CB -0.019 19.129 19.000 0.245 0.000 1.012 102 A HN 0.623 nan 8.150 nan 0.000 0.500 103 R N 1.419 122.047 120.500 0.214 0.000 2.716 103 R HA 0.696 5.039 4.340 0.006 0.000 0.271 103 R C -1.895 174.438 176.300 0.055 0.000 1.028 103 R CA -0.917 55.339 56.100 0.260 0.000 0.883 103 R CB 1.100 31.513 30.300 0.188 0.000 1.250 103 R HN 0.398 nan 8.270 nan 0.000 0.465 104 I N 2.035 122.637 120.570 0.053 0.000 2.411 104 I HA 0.308 4.482 4.170 0.006 0.000 0.284 104 I C -0.766 175.511 176.117 0.267 0.000 1.012 104 I CA -1.032 60.313 61.300 0.076 0.000 1.119 104 I CB 1.830 39.757 38.000 -0.122 0.000 1.261 104 I HN 0.456 nan 8.210 nan 0.000 0.448 105 N N 5.192 124.016 118.700 0.207 0.000 2.426 105 N HA 0.417 5.161 4.740 0.006 0.000 0.275 105 N C -0.321 175.333 175.510 0.240 0.000 1.019 105 N CA -0.129 53.050 53.050 0.217 0.000 0.941 105 N CB 2.129 40.696 38.487 0.133 0.000 1.123 105 N HN 0.651 nan 8.380 nan 0.000 0.486 106 T N -0.916 113.822 114.554 0.306 0.000 2.906 106 T HA 0.503 4.857 4.350 0.006 0.000 0.295 106 T C -0.547 174.296 174.700 0.239 0.000 1.075 106 T CA -0.857 61.421 62.100 0.298 0.000 1.005 106 T CB 2.199 71.346 68.868 0.466 0.000 1.136 106 T HN 0.307 nan 8.240 nan 0.000 0.498 107 Q N 0.764 120.643 119.800 0.131 0.000 2.387 107 Q HA 0.623 4.966 4.340 0.006 0.000 0.273 107 Q C -1.137 174.844 176.000 -0.032 0.000 1.089 107 Q CA -1.033 54.763 55.803 -0.013 0.000 0.824 107 Q CB 2.496 31.190 28.738 -0.073 0.000 1.367 107 Q HN 0.845 nan 8.270 nan 0.000 0.443 108 W N 1.394 122.576 121.300 -0.197 0.000 3.031 108 W HA 0.725 5.386 4.660 0.002 0.000 0.337 108 W C -2.135 174.179 176.519 -0.341 0.000 1.187 108 W CA -1.027 56.053 57.345 -0.442 0.000 1.166 108 W CB 0.725 29.634 29.460 -0.918 0.000 1.437 108 W HN 0.434 nan 8.180 nan 0.000 0.551 109 L N 3.775 125.020 121.223 0.036 0.000 2.376 109 L HA 0.384 4.728 4.340 0.006 0.000 0.275 109 L C -0.907 175.986 176.870 0.038 0.000 0.987 109 L CA -0.962 53.900 54.840 0.036 0.000 0.828 109 L CB 1.846 43.873 42.059 -0.053 0.000 1.249 109 L HN 0.292 nan 8.230 nan 0.000 0.409 110 L N 3.375 124.678 121.223 0.132 0.000 2.295 110 L HA 0.529 4.873 4.340 0.006 0.000 0.281 110 L C -0.341 176.529 176.870 -0.000 0.000 1.018 110 L CA 0.274 55.118 54.840 0.006 0.000 0.841 110 L CB 1.433 43.463 42.059 -0.049 0.000 1.218 110 L HN 0.447 nan 8.230 nan 0.000 0.424 111 T N 3.262 117.808 114.554 -0.013 0.000 2.767 111 T HA 0.469 4.823 4.350 0.006 0.000 0.284 111 T C 0.095 174.793 174.700 -0.003 0.000 0.973 111 T CA -0.295 61.794 62.100 -0.017 0.000 0.996 111 T CB 0.843 69.701 68.868 -0.017 0.000 0.927 111 T HN 0.654 nan 8.240 nan 0.000 0.456 112 S N 1.995 117.681 115.700 -0.023 0.000 2.554 112 S HA 0.549 5.022 4.470 0.006 0.000 0.278 112 S C 0.947 175.543 174.600 -0.008 0.000 1.242 112 S CA -0.894 57.302 58.200 -0.008 0.000 1.051 112 S CB 1.140 64.317 63.200 -0.037 0.000 0.986 112 S HN 0.898 nan 8.310 nan 0.000 0.502 113 G N 2.389 111.202 108.800 0.023 0.000 2.313 113 G HA2 0.405 4.369 3.960 0.006 0.000 0.250 113 G HA3 0.405 4.369 3.960 0.006 0.000 0.250 113 G C 0.167 175.050 174.900 -0.029 0.000 1.281 113 G CA -0.173 44.926 45.100 -0.002 0.000 0.917 113 G HN 0.707 nan 8.290 nan 0.000 0.501 114 T N -0.814 113.715 114.554 -0.042 0.000 2.901 114 T HA 0.719 5.073 4.350 0.006 0.000 0.293 114 T C 0.539 175.216 174.700 -0.038 0.000 1.084 114 T CA -0.188 61.880 62.100 -0.052 0.000 1.008 114 T CB 1.489 70.309 68.868 -0.081 0.000 1.170 114 T HN 0.791 nan 8.240 nan 0.000 0.509 115 T N -1.179 113.357 114.554 -0.031 0.000 2.748 115 T HA 0.223 4.577 4.350 0.006 0.000 0.304 115 T C 1.154 175.855 174.700 0.000 0.000 1.041 115 T CA -0.177 61.915 62.100 -0.013 0.000 1.033 115 T CB 0.487 69.353 68.868 -0.004 0.000 0.995 115 T HN 0.871 nan 8.240 nan 0.000 0.536 116 E N 0.476 120.685 120.200 0.014 0.000 2.110 116 E HA -0.164 4.190 4.350 0.006 0.000 0.193 116 E C 2.323 178.961 176.600 0.064 0.000 0.988 116 E CA 1.069 57.488 56.400 0.032 0.000 0.804 116 E CB -0.562 29.156 29.700 0.029 0.000 0.745 116 E HN 0.811 nan 8.360 nan 0.000 0.458 117 A N 0.988 123.847 122.820 0.066 0.000 2.019 117 A HA -0.138 4.185 4.320 0.006 0.000 0.219 117 A C 1.655 179.347 177.584 0.179 0.000 1.164 117 A CA 1.349 53.453 52.037 0.112 0.000 0.644 117 A CB -0.206 18.844 19.000 0.084 0.000 0.805 117 A HN 0.233 nan 8.150 nan 0.000 0.449 118 N N -0.544 118.199 118.700 0.072 0.000 2.230 118 N HA 0.239 4.983 4.740 0.006 0.000 0.202 118 N C 1.378 176.770 175.510 -0.197 0.000 1.119 118 N CA 0.754 53.769 53.050 -0.058 0.000 0.851 118 N CB 0.141 38.570 38.487 -0.096 0.000 0.990 118 N HN 0.421 nan 8.380 nan 0.000 0.497 119 A N 1.284 124.083 122.820 -0.035 0.000 2.019 119 A HA -0.128 4.196 4.320 0.006 0.000 0.219 119 A C 1.927 179.481 177.584 -0.051 0.000 1.164 119 A CA 0.839 52.851 52.037 -0.042 0.000 0.644 119 A CB -0.923 18.093 19.000 0.027 0.000 0.805 119 A HN 0.634 nan 8.150 nan 0.000 0.449 120 W N 1.326 122.622 121.300 -0.007 0.000 2.392 120 W HA -0.137 4.526 4.660 0.004 0.000 0.279 120 W C 0.906 177.420 176.519 -0.009 0.000 1.225 120 W CA 1.280 58.620 57.345 -0.008 0.000 1.233 120 W CB -0.489 28.965 29.460 -0.009 0.000 1.122 120 W HN 0.502 nan 8.180 nan 0.000 0.561 121 K N 1.443 121.180 120.400 -1.105 0.000 2.593 121 K HA 0.242 4.565 4.320 0.006 0.000 0.208 121 K C 1.366 177.669 176.600 -0.495 0.000 1.051 121 K CA 0.607 56.273 56.287 -1.034 0.000 1.111 121 K CB -0.056 31.422 32.500 -1.703 0.000 0.849 121 K HN -0.025 nan 8.250 nan 0.000 0.479 122 S N -0.266 115.251 115.700 -0.305 0.000 2.453 122 S HA -0.030 4.444 4.470 0.006 0.000 0.231 122 S C 0.464 174.992 174.600 -0.120 0.000 1.005 122 S CA 0.201 58.294 58.200 -0.178 0.000 0.949 122 S CB -0.216 62.917 63.200 -0.111 0.000 0.774 122 S HN 0.240 nan 8.310 nan 0.000 0.510 123 T N 2.365 116.854 114.554 -0.107 0.000 2.840 123 T HA 0.590 4.943 4.350 0.006 0.000 0.287 123 T C -0.677 173.997 174.700 -0.044 0.000 0.991 123 T CA -0.617 61.449 62.100 -0.056 0.000 0.964 123 T CB 1.505 70.348 68.868 -0.042 0.000 0.954 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.794 124.020 121.223 0.006 0.000 2.357 124 L HA 0.802 5.145 4.340 0.006 0.000 0.273 124 L C -0.080 176.789 176.870 -0.002 0.000 1.080 124 L CA -0.973 53.892 54.840 0.042 0.000 0.803 124 L CB 1.481 43.640 42.059 0.166 0.000 1.174 124 L HN 0.337 nan 8.230 nan 0.000 0.443 125 V N 1.381 121.147 119.914 -0.246 0.000 2.823 125 V HA 0.988 5.112 4.120 0.006 0.000 0.312 125 V C -0.158 175.258 176.094 -1.130 0.000 1.072 125 V CA 0.166 62.112 62.300 -0.591 0.000 0.937 125 V CB 1.805 33.428 31.823 -0.334 0.000 1.013 125 V HN 0.871 nan 8.190 nan 0.000 0.430 126 G N 3.766 111.425 108.800 -1.902 0.000 2.634 126 G HA2 0.658 4.622 3.960 0.006 0.000 0.309 126 G HA3 0.658 4.622 3.960 0.006 0.000 0.309 126 G C -1.648 172.489 174.900 -1.271 0.000 1.299 126 G CA -0.201 43.917 45.100 -1.637 0.000 0.798 126 G HN 1.524 nan 8.290 nan 0.000 0.490 127 H N -1.253 117.470 119.070 -0.578 0.000 2.947 127 H HA 0.747 5.306 4.556 0.004 0.000 0.354 127 H C -2.006 173.440 175.328 0.197 0.000 1.085 127 H CA -0.957 55.001 56.048 -0.151 0.000 1.253 127 H CB 2.350 32.050 29.762 -0.104 0.000 1.757 127 H HN 0.278 nan 8.280 nan 0.000 0.523 128 D N 2.234 122.883 120.400 0.414 0.000 2.498 128 D HA 0.387 5.031 4.640 0.006 0.000 0.247 128 D C -0.540 175.864 176.300 0.173 0.000 1.070 128 D CA -0.487 53.678 54.000 0.276 0.000 0.842 128 D CB 2.380 43.391 40.800 0.351 0.000 1.361 128 D HN 0.613 nan 8.370 nan 0.000 0.484 129 T N 1.732 116.295 114.554 0.015 0.000 2.807 129 T HA 0.493 4.847 4.350 0.006 0.000 0.279 129 T C -0.531 174.138 174.700 -0.051 0.000 0.993 129 T CA -0.442 61.711 62.100 0.088 0.000 0.970 129 T CB 0.353 69.303 68.868 0.136 0.000 0.950 129 T HN 0.056 nan 8.240 nan 0.000 0.441 130 F N 2.427 122.522 119.950 0.243 0.000 2.436 130 F HA 0.620 5.150 4.527 0.006 0.000 0.340 130 F C 1.127 177.203 175.800 0.460 0.000 1.113 130 F CA -0.665 57.529 58.000 0.324 0.000 1.022 130 F CB 1.836 40.982 39.000 0.243 0.000 1.128 130 F HN 0.560 nan 8.300 nan 0.000 0.466 131 T N -1.161 113.814 114.554 0.702 0.000 2.831 131 T HA 0.398 4.752 4.350 0.006 0.000 0.287 131 T C 0.503 175.503 174.700 0.500 0.000 1.070 131 T CA -0.971 61.521 62.100 0.652 0.000 1.010 131 T CB 1.861 70.945 68.868 0.360 0.000 1.264 131 T HN 0.338 nan 8.240 nan 0.000 0.532 132 K N 0.086 120.580 120.400 0.157 0.000 2.486 132 K HA 0.260 4.583 4.320 0.006 0.000 0.194 132 K C 0.274 176.999 176.600 0.208 0.000 1.033 132 K CA 0.245 56.500 56.287 -0.052 0.000 1.004 132 K CB -0.205 32.152 32.500 -0.238 0.000 0.798 132 K HN 0.473 nan 8.250 nan 0.000 0.495 133 V N 1.939 121.998 119.914 0.241 0.000 2.513 133 V HA 0.194 4.318 4.120 0.006 0.000 0.299 133 V C 0.197 176.333 176.094 0.069 0.000 1.035 133 V CA -1.105 61.272 62.300 0.129 0.000 0.889 133 V CB 1.930 33.787 31.823 0.058 0.000 0.988 133 V HN 0.029 nan 8.190 nan 0.000 0.440 134 K N 4.858 125.081 120.400 -0.296 0.000 2.414 134 K HA 0.211 4.534 4.320 0.006 0.000 0.272 134 K C -1.935 174.589 176.600 -0.126 0.000 0.993 134 K CA -0.813 55.220 56.287 -0.424 0.000 0.964 134 K CB 0.173 32.316 32.500 -0.595 0.000 0.925 134 K HN 0.521 nan 8.250 nan 0.000 0.487 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 135 P CB 0.000 31.708 31.700 0.013 0.000 0.726