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 2qbk_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N -0.287 108.512 108.800 -0.001 0.000 2.198 7 G HA2 0.126 4.086 3.960 0.000 0.000 0.260 7 G HA3 0.126 4.086 3.960 0.000 0.000 0.260 7 G C 0.439 175.338 174.900 -0.001 0.000 1.025 7 G CA 1.176 46.276 45.100 -0.001 0.000 0.769 7 G HN 2.014 nan 8.290 nan 0.000 0.507 8 S N -0.902 114.797 115.700 -0.001 0.000 2.423 8 S HA 0.710 5.180 4.470 0.000 0.000 0.213 8 S C -0.157 174.443 174.600 -0.001 0.000 1.131 8 S CA 1.149 59.349 58.200 -0.001 0.000 1.155 8 S CB 1.136 64.336 63.200 -0.001 0.000 1.202 8 S HN 1.451 nan 8.310 nan 0.000 0.441 9 T N 3.183 117.737 114.554 -0.001 0.000 2.578 9 T HA 0.547 4.897 4.350 0.000 0.000 0.235 9 T C -1.388 173.312 174.700 -0.001 0.000 1.411 9 T CA 0.174 62.274 62.100 -0.001 0.000 1.094 9 T CB -0.193 68.674 68.868 -0.001 0.000 2.062 9 T HN 0.838 nan 8.240 nan 0.000 0.418 10 R N 0.333 120.833 120.500 -0.001 0.000 3.725 10 R HA 0.097 4.437 4.340 0.000 0.000 0.547 10 R C -0.906 175.393 176.300 -0.001 0.000 0.243 10 R CA 0.994 57.093 56.100 -0.001 0.000 1.697 10 R CB -1.323 28.976 30.300 -0.001 0.000 1.020 10 R HN 1.077 nan 8.270 nan 0.000 0.560 11 N N -2.302 116.397 118.700 -0.001 0.000 4.455 11 N HA 0.373 5.113 4.740 0.000 0.000 0.204 11 N C -0.092 175.417 175.510 -0.002 0.000 1.182 11 N CA 0.395 53.444 53.050 -0.002 0.000 0.916 11 N CB 0.745 39.231 38.487 -0.001 0.000 1.543 11 N HN 0.706 nan 8.380 nan 0.000 0.536 12 G N 0.820 109.619 108.800 -0.002 0.000 2.421 12 G HA2 0.368 4.328 3.960 0.000 0.000 0.238 12 G HA3 0.368 4.328 3.960 0.000 0.000 0.238 12 G C 0.051 174.950 174.900 -0.002 0.000 1.544 12 G CA 0.863 45.961 45.100 -0.002 0.000 1.044 12 G HN 0.708 nan 8.290 nan 0.000 0.537 13 R N -2.680 117.819 120.500 -0.002 0.000 3.270 13 R HA 0.352 4.692 4.340 0.000 0.000 0.252 13 R C 1.094 177.393 176.300 -0.002 0.000 1.331 13 R CA -0.070 56.029 56.100 -0.002 0.000 1.028 13 R CB -0.367 29.931 30.300 -0.003 0.000 1.450 13 R HN 0.419 nan 8.270 nan 0.000 0.471 14 D N 0.271 120.670 120.400 -0.002 0.000 2.330 14 D HA -0.090 4.550 4.640 0.000 0.000 0.228 14 D C -0.530 175.768 176.300 -0.002 0.000 1.136 14 D CA 2.833 56.832 54.000 -0.002 0.000 0.983 14 D CB -0.167 40.632 40.800 -0.002 0.000 1.403 14 D HN 0.443 nan 8.370 nan 0.000 0.524 15 S N 0.295 115.993 115.700 -0.003 0.000 3.368 15 S HA -0.146 4.324 4.470 0.000 0.000 0.470 15 S C 0.713 175.311 174.600 -0.003 0.000 0.774 15 S CA 0.308 58.506 58.200 -0.003 0.000 1.368 15 S CB -0.638 62.560 63.200 -0.003 0.000 0.978 15 S HN 0.282 nan 8.310 nan 0.000 0.717 16 E N 2.437 122.635 120.200 -0.003 0.000 1.996 16 E HA 0.111 4.461 4.350 0.000 0.000 0.197 16 E C 1.249 177.847 176.600 -0.002 0.000 1.002 16 E CA 0.985 57.383 56.400 -0.003 0.000 0.840 16 E CB -0.837 28.861 29.700 -0.004 0.000 0.786 16 E HN 1.889 nan 8.360 nan 0.000 0.469 17 A N 1.310 124.128 122.820 -0.002 0.000 2.237 17 A HA -0.146 4.174 4.320 0.000 0.000 0.281 17 A C 0.202 177.787 177.584 0.003 0.000 1.414 17 A CA 1.477 53.515 52.037 0.001 0.000 0.733 17 A CB -1.550 17.452 19.000 0.004 0.000 1.168 17 A HN 0.222 nan 8.150 nan 0.000 0.347 18 K N -0.920 119.481 120.400 0.002 0.000 2.078 18 K HA 0.723 5.043 4.320 0.000 0.000 0.250 18 K C -0.870 175.738 176.600 0.013 0.000 0.774 18 K CA -0.610 55.682 56.287 0.008 0.000 0.630 18 K CB 0.536 33.037 32.500 0.000 0.000 1.548 18 K HN 0.449 nan 8.250 nan 0.000 0.424 19 R N 1.240 121.750 120.500 0.017 0.000 2.229 19 R HA 0.436 4.776 4.340 0.000 0.000 0.328 19 R C -0.106 176.166 176.300 -0.048 0.000 1.009 19 R CA 0.015 56.129 56.100 0.023 0.000 0.864 19 R CB 0.290 30.644 30.300 0.090 0.000 1.085 19 R HN 0.400 nan 8.270 nan 0.000 0.453 20 L N 0.858 122.022 121.223 -0.098 0.000 2.857 20 L HA 0.432 4.772 4.340 0.000 0.000 0.249 20 L C 0.807 177.473 176.870 -0.340 0.000 1.172 20 L CA -0.153 54.602 54.840 -0.143 0.000 0.980 20 L CB 0.941 42.948 42.059 -0.088 0.000 1.299 20 L HN 0.773 nan 8.230 nan 0.000 0.535 21 G N 0.859 109.381 108.800 -0.465 0.000 4.677 21 G HA2 0.322 4.282 3.960 0.000 0.000 0.225 21 G HA3 0.322 4.282 3.960 0.000 0.000 0.225 21 G C -0.138 174.383 174.900 -0.633 0.000 0.876 21 G CA -0.310 44.192 45.100 -0.997 0.000 0.652 21 G HN -0.051 nan 8.290 nan 0.000 0.481 22 V N 0.246 119.926 119.914 -0.390 0.000 2.539 22 V HA 0.395 4.515 4.120 0.000 0.000 0.300 22 V C 0.736 176.937 176.094 0.180 0.000 1.019 22 V CA -0.189 62.143 62.300 0.053 0.000 1.160 22 V CB -0.163 31.671 31.823 0.019 0.000 0.901 22 V HN 1.496 nan 8.190 nan 0.000 0.481 23 K N 2.336 122.997 120.400 0.434 0.000 1.226 23 K HA -0.271 4.049 4.320 0.000 0.000 0.750 23 K C 0.050 176.828 176.600 0.296 0.000 1.872 23 K CA 1.017 57.530 56.287 0.376 0.000 1.268 23 K CB -0.551 32.097 32.500 0.248 0.000 2.312 23 K HN 1.667 nan 8.250 nan 0.000 0.456 24 R N 0.685 121.331 120.500 0.243 0.000 2.505 24 R HA 0.245 4.585 4.340 0.000 0.000 0.274 24 R C -0.807 175.713 176.300 0.367 0.000 0.955 24 R CA 1.500 57.729 56.100 0.215 0.000 1.109 24 R CB -0.176 30.207 30.300 0.139 0.000 0.890 24 R HN 0.459 nan 8.270 nan 0.000 0.415 25 F N 0.580 120.543 119.950 0.022 0.000 2.754 25 F HA 0.452 4.979 4.527 0.000 0.000 0.320 25 F C 1.506 177.306 175.800 0.001 0.000 1.156 25 F CA -0.560 57.448 58.000 0.014 0.000 0.950 25 F CB 1.759 40.765 39.000 0.010 0.000 1.388 25 F HN 0.608 nan 8.300 nan 0.000 0.485 26 G N 0.193 108.980 108.800 -0.022 0.000 2.470 26 G HA2 0.090 4.050 3.960 0.000 0.000 0.220 26 G HA3 0.090 4.050 3.960 0.000 0.000 0.220 26 G C 0.922 175.859 174.900 0.063 0.000 1.121 26 G CA 0.381 45.471 45.100 -0.016 0.000 0.766 26 G HN 1.320 nan 8.290 nan 0.000 0.553 27 G N 0.521 109.413 108.800 0.154 0.000 2.101 27 G HA2 -0.196 3.764 3.960 0.000 0.000 0.247 27 G HA3 -0.196 3.764 3.960 0.000 0.000 0.247 27 G C 0.281 175.198 174.900 0.028 0.000 0.740 27 G CA 0.752 45.906 45.100 0.090 0.000 1.130 27 G HN 0.619 nan 8.290 nan 0.000 0.342 28 E N 0.656 120.866 120.200 0.017 0.000 2.683 28 E HA 0.275 4.625 4.350 0.000 0.000 0.266 28 E C 2.014 178.596 176.600 -0.030 0.000 1.434 28 E CA 0.411 56.808 56.400 -0.006 0.000 1.137 28 E CB -0.052 29.643 29.700 -0.008 0.000 0.992 28 E HN 0.227 nan 8.360 nan 0.000 0.607 29 S N -1.251 114.434 115.700 -0.024 0.000 2.484 29 S HA -0.077 4.393 4.470 0.000 0.000 0.250 29 S C 0.215 174.762 174.600 -0.088 0.000 0.995 29 S CA 0.953 59.141 58.200 -0.020 0.000 0.967 29 S CB -0.288 62.916 63.200 0.006 0.000 0.752 29 S HN 0.403 nan 8.310 nan 0.000 0.517 30 V N 0.799 120.612 119.914 -0.168 0.000 4.318 30 V HA 0.166 4.286 4.120 0.000 0.000 0.237 30 V C -0.264 175.651 176.094 -0.298 0.000 1.111 30 V CA -0.470 61.593 62.300 -0.396 0.000 1.203 30 V CB -0.430 31.024 31.823 -0.615 0.000 0.787 30 V HN 0.230 nan 8.190 nan 0.000 0.476 31 L N 4.343 125.429 121.223 -0.228 0.000 2.334 31 L HA 0.734 5.074 4.340 0.000 0.000 0.195 31 L C 1.825 178.593 176.870 -0.171 0.000 1.281 31 L CA 1.268 56.024 54.840 -0.141 0.000 1.004 31 L CB -0.288 41.735 42.059 -0.060 0.000 1.119 31 L HN 0.776 nan 8.230 nan 0.000 0.575 32 A N -2.295 120.432 122.820 -0.156 0.000 1.544 32 A HA 0.296 4.616 4.320 0.000 0.000 0.206 32 A C 1.457 178.963 177.584 -0.131 0.000 1.895 32 A CA 0.737 52.694 52.037 -0.133 0.000 1.585 32 A CB -0.724 18.221 19.000 -0.091 0.000 1.485 32 A HN 0.636 nan 8.150 nan 0.000 0.342 33 G N -0.724 107.984 108.800 -0.155 0.000 2.216 33 G HA2 -0.030 3.930 3.960 0.000 0.000 0.269 33 G HA3 -0.030 3.930 3.960 0.000 0.000 0.269 33 G C 0.441 175.263 174.900 -0.131 0.000 0.981 33 G CA 1.680 46.663 45.100 -0.194 0.000 0.658 33 G HN 2.254 nan 8.290 nan 0.000 0.539 34 S N -1.885 113.767 115.700 -0.081 0.000 2.740 34 S HA 0.289 4.759 4.470 0.000 0.000 0.320 34 S C -0.436 174.153 174.600 -0.018 0.000 0.781 34 S CA 0.186 58.371 58.200 -0.025 0.000 0.746 34 S CB 0.173 63.373 63.200 -0.001 0.000 0.982 34 S HN 1.123 nan 8.310 nan 0.000 0.525 35 I N 5.566 126.131 120.570 -0.008 0.000 3.833 35 I HA 0.439 4.609 4.170 0.000 0.000 0.328 35 I C -0.367 175.755 176.117 0.008 0.000 1.554 35 I CA -0.425 60.873 61.300 -0.002 0.000 1.116 35 I CB 0.069 38.062 38.000 -0.010 0.000 1.182 35 I HN 0.693 nan 8.210 nan 0.000 0.459 36 I N 2.462 123.039 120.570 0.013 0.000 2.800 36 I HA -0.043 4.127 4.170 0.000 0.000 0.309 36 I C 0.734 176.866 176.117 0.024 0.000 1.182 36 I CA 0.003 61.311 61.300 0.013 0.000 1.794 36 I CB -0.703 37.303 38.000 0.010 0.000 1.548 36 I HN -0.020 nan 8.210 nan 0.000 0.850 37 V N 6.299 126.237 119.914 0.039 0.000 3.923 37 V HA -0.028 4.092 4.120 0.000 0.000 0.292 37 V C 1.331 177.492 176.094 0.112 0.000 1.070 37 V CA -0.499 61.857 62.300 0.093 0.000 1.103 37 V CB 0.033 31.885 31.823 0.049 0.000 1.175 37 V HN 0.918 nan 8.190 nan 0.000 0.471 38 R N -0.600 120.060 120.500 0.268 0.000 3.422 38 R HA -0.188 4.152 4.340 0.000 0.000 0.267 38 R C -0.208 176.031 176.300 -0.101 0.000 1.074 38 R CA 1.164 57.337 56.100 0.122 0.000 0.718 38 R CB -2.237 28.090 30.300 0.045 0.000 1.157 38 R HN 1.033 nan 8.270 nan 0.000 0.440 39 Q N -1.067 118.561 119.800 -0.285 0.000 2.648 39 Q HA 0.622 4.962 4.340 0.000 0.000 0.300 39 Q C -0.567 175.108 176.000 -0.542 0.000 0.954 39 Q CA -0.937 54.658 55.803 -0.347 0.000 0.757 39 Q CB 1.830 30.464 28.738 -0.174 0.000 1.482 39 Q HN 0.187 nan 8.270 nan 0.000 0.437 40 R N -0.426 119.763 120.500 -0.517 0.000 2.707 40 R HA 0.143 4.483 4.340 0.000 0.000 0.101 40 R C 1.161 176.735 176.300 -1.211 0.000 0.851 40 R CA 1.002 56.657 56.100 -0.742 0.000 2.367 40 R CB 0.030 29.926 30.300 -0.672 0.000 1.548 40 R HN 0.786 nan 8.270 nan 0.000 0.505 41 G N -0.324 108.023 108.800 -0.754 0.000 2.719 41 G HA2 -0.029 3.931 3.960 0.000 0.000 0.211 41 G HA3 -0.029 3.931 3.960 0.000 0.000 0.211 41 G C 1.045 175.846 174.900 -0.165 0.000 1.140 41 G CA 0.794 45.637 45.100 -0.428 0.000 0.790 41 G HN 0.210 nan 8.290 nan 0.000 0.529 42 T N 0.826 115.278 114.554 -0.170 0.000 2.833 42 T HA 0.038 4.388 4.350 0.000 0.000 0.269 42 T C 0.633 175.319 174.700 -0.024 0.000 1.054 42 T CA 0.934 62.993 62.100 -0.068 0.000 1.135 42 T CB 0.050 68.878 68.868 -0.066 0.000 0.869 42 T HN 0.044 nan 8.240 nan 0.000 0.466 43 K N 0.860 121.209 120.400 -0.084 0.000 2.834 43 K HA 0.292 4.612 4.320 0.000 0.000 0.259 43 K C -1.535 175.013 176.600 -0.088 0.000 1.158 43 K CA -0.463 55.817 56.287 -0.011 0.000 1.068 43 K CB 0.444 32.963 32.500 0.030 0.000 1.324 43 K HN 0.103 nan 8.250 nan 0.000 0.552 44 F N 3.801 123.617 119.950 -0.223 0.000 2.471 44 F HA 0.073 4.600 4.527 -0.000 0.000 0.353 44 F C 1.563 177.257 175.800 -0.177 0.000 1.113 44 F CA -0.013 57.737 58.000 -0.416 0.000 1.262 44 F CB 0.573 38.736 39.000 -1.395 0.000 1.146 44 F HN 0.342 nan 8.300 nan 0.000 0.578 45 H N 2.424 121.597 119.070 0.172 0.000 2.764 45 H HA 0.662 5.218 4.556 -0.000 0.000 0.341 45 H C -0.423 175.117 175.328 0.353 0.000 1.072 45 H CA -0.527 55.645 56.048 0.207 0.000 1.444 45 H CB 0.125 29.985 29.762 0.164 0.000 1.458 45 H HN 0.690 nan 8.280 nan 0.000 0.572 46 A N 1.564 124.569 122.820 0.308 0.000 2.544 46 A HA 0.610 4.930 4.320 0.000 0.000 0.291 46 A C 0.369 178.039 177.584 0.144 0.000 1.055 46 A CA -0.075 52.107 52.037 0.242 0.000 0.651 46 A CB 0.705 19.916 19.000 0.352 0.000 1.296 46 A HN 1.543 nan 8.150 nan 0.000 0.431 47 G N -0.561 108.287 108.800 0.079 0.000 2.633 47 G HA2 0.202 4.162 3.960 0.000 0.000 0.263 47 G HA3 0.202 4.162 3.960 0.000 0.000 0.263 47 G C 1.325 176.267 174.900 0.069 0.000 1.310 47 G CA 1.503 46.635 45.100 0.053 0.000 0.914 47 G HN 2.425 nan 8.290 nan 0.000 0.569 48 A N 0.104 122.958 122.820 0.057 0.000 1.958 48 A HA -0.088 4.232 4.320 0.000 0.000 0.221 48 A C 1.598 179.241 177.584 0.099 0.000 1.178 48 A CA 2.342 54.419 52.037 0.066 0.000 0.642 48 A CB -0.683 18.349 19.000 0.053 0.000 0.816 48 A HN 1.671 nan 8.150 nan 0.000 0.453 49 N N -0.908 117.853 118.700 0.101 0.000 2.483 49 N HA 0.337 5.077 4.740 0.000 0.000 0.269 49 N C 0.148 175.769 175.510 0.184 0.000 1.209 49 N CA 0.721 53.857 53.050 0.143 0.000 0.969 49 N CB 1.554 40.090 38.487 0.082 0.000 1.173 49 N HN 0.441 nan 8.380 nan 0.000 0.475 50 V N -1.942 118.124 119.914 0.252 0.000 6.386 50 V HA 0.422 4.542 4.120 0.000 0.000 0.199 50 V C 1.392 177.615 176.094 0.215 0.000 1.300 50 V CA -0.065 62.373 62.300 0.230 0.000 0.943 50 V CB -0.857 31.063 31.823 0.161 0.000 1.860 50 V HN 0.846 nan 8.190 nan 0.000 0.470 51 G N -0.167 108.646 108.800 0.022 0.000 3.729 51 G HA2 -0.331 3.629 3.960 0.000 0.000 0.327 51 G HA3 -0.331 3.629 3.960 0.000 0.000 0.327 51 G C 1.571 176.437 174.900 -0.056 0.000 1.293 51 G CA 2.087 47.110 45.100 -0.129 0.000 1.011 51 G HN 2.644 nan 8.290 nan 0.000 0.673 52 C N 1.878 121.208 119.300 0.051 0.000 3.630 52 C HA 0.201 4.661 4.460 0.000 0.000 0.297 52 C C 1.611 176.570 174.990 -0.052 0.000 1.219 52 C CA 0.651 59.655 59.018 -0.024 0.000 2.284 52 C CB -2.048 25.581 27.740 -0.186 0.000 1.430 52 C HN 2.498 nan 8.230 nan 0.000 0.573 53 G N 2.740 111.532 108.800 -0.012 0.000 2.593 53 G HA2 0.291 4.251 3.960 0.000 0.000 0.279 53 G HA3 0.291 4.251 3.960 0.000 0.000 0.279 53 G C 0.811 175.640 174.900 -0.118 0.000 1.329 53 G CA 0.268 45.337 45.100 -0.052 0.000 1.036 53 G HN 0.962 nan 8.290 nan 0.000 0.555 54 R N 0.276 120.695 120.500 -0.134 0.000 2.143 54 R HA -0.149 4.191 4.340 0.000 0.000 0.239 54 R C 1.810 177.864 176.300 -0.409 0.000 1.126 54 R CA 1.870 57.843 56.100 -0.211 0.000 0.927 54 R CB -0.486 29.728 30.300 -0.143 0.000 0.860 54 R HN 0.675 nan 8.270 nan 0.000 0.433 55 D N 1.579 121.807 120.400 -0.286 0.000 2.644 55 D HA -0.107 4.533 4.640 0.000 0.000 0.252 55 D C -0.467 175.694 176.300 -0.231 0.000 1.254 55 D CA 0.127 53.948 54.000 -0.299 0.000 0.884 55 D CB -0.743 39.981 40.800 -0.127 0.000 1.034 55 D HN 0.384 nan 8.370 nan 0.000 0.473 56 H N -1.367 117.667 119.070 -0.060 0.000 2.580 56 H HA -0.169 4.387 4.556 -0.000 0.000 0.316 56 H C -0.419 174.874 175.328 -0.059 0.000 1.073 56 H CA 1.197 57.196 56.048 -0.082 0.000 1.135 56 H CB -2.577 27.126 29.762 -0.099 0.000 1.437 56 H HN 0.215 nan 8.280 nan 0.000 0.404 57 T N 3.405 117.975 114.554 0.027 0.000 2.729 57 T HA 0.171 4.521 4.350 0.000 0.000 0.296 57 T C 1.188 175.919 174.700 0.052 0.000 0.928 57 T CA -0.902 61.216 62.100 0.029 0.000 1.045 57 T CB 0.818 69.696 68.868 0.017 0.000 0.902 57 T HN 0.139 nan 8.240 nan 0.000 0.500 58 L N 5.643 126.887 121.223 0.036 0.000 2.737 58 L HA 0.011 4.351 4.340 0.000 0.000 0.288 58 L C 1.359 178.271 176.870 0.070 0.000 1.185 58 L CA 0.406 55.277 54.840 0.052 0.000 1.127 58 L CB -1.957 40.104 42.059 0.003 0.000 1.432 58 L HN 0.689 nan 8.230 nan 0.000 0.449 59 F N 4.348 124.285 119.950 -0.021 0.000 2.052 59 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 59 F C 1.388 177.180 175.800 -0.013 0.000 1.166 59 F CA 1.622 59.612 58.000 -0.016 0.000 1.218 59 F CB 0.127 39.121 39.000 -0.010 0.000 0.943 59 F HN 0.664 nan 8.300 nan 0.000 0.521 60 A N 0.151 123.020 122.820 0.081 0.000 2.351 60 A HA -0.013 4.307 4.320 0.000 0.000 0.603 60 A C 0.333 177.861 177.584 -0.092 0.000 0.487 60 A CA 0.255 52.267 52.037 -0.041 0.000 0.336 60 A CB -1.869 17.029 19.000 -0.170 0.000 3.458 60 A HN 0.541 nan 8.150 nan 0.000 0.488 61 K N 1.656 122.225 120.400 0.282 0.000 3.065 61 K HA 0.678 4.998 4.320 0.000 0.000 0.355 61 K C 1.627 178.302 176.600 0.124 0.000 1.026 61 K CA 0.729 57.224 56.287 0.347 0.000 1.177 61 K CB -0.304 32.362 32.500 0.277 0.000 1.076 61 K HN 2.097 nan 8.250 nan 0.000 0.456 62 A N 1.363 124.254 122.820 0.118 0.000 2.644 62 A HA -0.111 4.209 4.320 0.000 0.000 0.230 62 A C -0.364 177.242 177.584 0.036 0.000 1.080 62 A CA 0.530 52.607 52.037 0.066 0.000 0.773 62 A CB -0.622 18.413 19.000 0.059 0.000 1.007 62 A HN 0.544 nan 8.150 nan 0.000 0.512 63 D N 0.007 120.422 120.400 0.025 0.000 2.378 63 D HA 0.413 5.053 4.640 0.000 0.000 0.238 63 D C 0.817 177.131 176.300 0.023 0.000 1.180 63 D CA 1.505 55.516 54.000 0.018 0.000 0.895 63 D CB 0.786 41.595 40.800 0.015 0.000 1.192 63 D HN 0.934 nan 8.370 nan 0.000 0.438 64 G N 0.266 109.081 108.800 0.025 0.000 2.579 64 G HA2 0.149 4.109 3.960 0.000 0.000 0.080 64 G HA3 0.149 4.109 3.960 0.000 0.000 0.080 64 G C -1.459 173.464 174.900 0.039 0.000 1.040 64 G CA -0.632 44.485 45.100 0.028 0.000 1.118 64 G HN 0.423 nan 8.290 nan 0.000 0.485 65 K N -0.172 120.255 120.400 0.045 0.000 2.525 65 K HA 0.611 4.931 4.320 0.000 0.000 0.254 65 K C -0.786 175.848 176.600 0.056 0.000 0.934 65 K CA -0.752 55.575 56.287 0.067 0.000 0.802 65 K CB 3.208 35.745 32.500 0.063 0.000 1.295 65 K HN 0.389 nan 8.250 nan 0.000 0.433 66 V N 2.963 122.920 119.914 0.072 0.000 2.740 66 V HA -0.009 4.111 4.120 0.000 0.000 0.303 66 V C 1.046 177.158 176.094 0.031 0.000 1.054 66 V CA 0.328 62.624 62.300 -0.007 0.000 1.106 66 V CB 1.091 32.887 31.823 -0.044 0.000 0.957 66 V HN 0.761 nan 8.190 nan 0.000 0.486 67 K N 3.066 123.453 120.400 -0.021 0.000 2.273 67 K HA 0.308 4.628 4.320 0.000 0.000 0.206 67 K C -0.203 176.515 176.600 0.196 0.000 1.072 67 K CA -0.045 56.285 56.287 0.072 0.000 0.953 67 K CB 0.071 32.601 32.500 0.050 0.000 1.043 67 K HN 0.367 nan 8.250 nan 0.000 0.477 68 F N 1.313 121.302 119.950 0.066 0.000 2.168 68 F HA -0.213 4.314 4.527 -0.000 0.000 0.451 68 F C 0.195 176.040 175.800 0.076 0.000 1.209 68 F CA 0.535 58.577 58.000 0.070 0.000 1.469 68 F CB -0.880 38.148 39.000 0.047 0.000 2.294 68 F HN 0.247 nan 8.300 nan 0.000 0.741 69 E N 0.728 121.098 120.200 0.282 0.000 3.078 69 E HA 0.769 5.119 4.350 0.000 0.000 0.233 69 E C 0.361 177.085 176.600 0.208 0.000 0.746 69 E CA -0.245 56.273 56.400 0.198 0.000 1.490 69 E CB 1.532 31.312 29.700 0.135 0.000 1.807 69 E HN 0.305 nan 8.360 nan 0.000 0.463 70 V N -0.484 119.528 119.914 0.163 0.000 3.524 70 V HA 0.051 4.171 4.120 0.000 0.000 0.257 70 V C -1.069 175.088 176.094 0.105 0.000 1.775 70 V CA -0.001 62.396 62.300 0.161 0.000 1.072 70 V CB 0.375 32.258 31.823 0.100 0.000 0.940 70 V HN 0.314 nan 8.190 nan 0.000 0.357 71 K N 1.989 122.380 120.400 -0.015 0.000 2.550 71 K HA 0.460 4.780 4.320 0.000 0.000 0.280 71 K C 0.277 176.725 176.600 -0.254 0.000 0.987 71 K CA 1.878 58.074 56.287 -0.151 0.000 1.048 71 K CB 0.065 32.420 32.500 -0.241 0.000 0.879 71 K HN 1.067 nan 8.250 nan 0.000 0.491 72 G N 3.188 111.888 108.800 -0.166 0.000 3.187 72 G HA2 -0.054 3.906 3.960 0.000 0.000 0.682 72 G HA3 -0.054 3.906 3.960 0.000 0.000 0.682 72 G C -2.860 172.035 174.900 -0.009 0.000 1.266 72 G CA -1.417 43.606 45.100 -0.128 0.000 0.902 72 G HN 0.369 nan 8.290 nan 0.000 0.589 73 P HA 0.106 nan 4.420 nan 0.000 0.263 73 P C 0.286 177.601 177.300 0.026 0.000 1.162 73 P CA 0.661 63.760 63.100 -0.001 0.000 0.758 73 P CB 0.348 32.041 31.700 -0.012 0.000 0.773 74 K N 2.406 122.824 120.400 0.029 0.000 3.898 74 K HA -0.279 4.041 4.320 0.000 0.000 0.282 74 K C 0.875 177.514 176.600 0.064 0.000 1.014 74 K CA 1.067 57.379 56.287 0.041 0.000 0.848 74 K CB -1.671 30.852 32.500 0.040 0.000 1.469 74 K HN 0.956 nan 8.250 nan 0.000 0.446 75 N N 0.509 119.248 118.700 0.064 0.000 1.866 75 N HA -0.368 4.372 4.740 0.000 0.000 0.151 75 N C -1.148 174.451 175.510 0.147 0.000 0.464 75 N CA 2.259 55.361 53.050 0.088 0.000 1.302 75 N CB -0.249 38.283 38.487 0.076 0.000 1.343 75 N HN 0.562 nan 8.380 nan 0.000 0.418 76 R N 0.347 120.944 120.500 0.161 0.000 1.654 76 R HA -0.101 4.239 4.340 0.000 0.000 0.396 76 R C 0.466 176.938 176.300 0.285 0.000 1.258 76 R CA 1.100 57.331 56.100 0.217 0.000 1.036 76 R CB -1.074 29.370 30.300 0.240 0.000 3.126 76 R HN 0.655 nan 8.270 nan 0.000 0.490 77 K N 2.113 122.633 120.400 0.200 0.000 1.975 77 K HA 0.013 4.333 4.320 0.000 0.000 0.225 77 K C 0.074 176.888 176.600 0.358 0.000 1.050 77 K CA 2.033 58.455 56.287 0.224 0.000 0.992 77 K CB -0.273 32.327 32.500 0.167 0.000 0.738 77 K HN 0.493 nan 8.250 nan 0.000 0.446 78 F N -1.707 118.376 119.950 0.222 0.000 2.132 78 F HA -0.151 4.376 4.527 0.000 0.000 0.497 78 F C -0.304 175.562 175.800 0.110 0.000 1.263 78 F CA 0.184 58.280 58.000 0.160 0.000 1.599 78 F CB -0.806 38.233 39.000 0.065 0.000 2.555 78 F HN 0.047 nan 8.300 nan 0.000 0.725 79 I N 2.743 123.460 120.570 0.244 0.000 2.785 79 I HA 0.810 4.980 4.170 0.000 0.000 0.302 79 I C -0.348 175.808 176.117 0.065 0.000 1.069 79 I CA -0.616 60.709 61.300 0.041 0.000 1.045 79 I CB 2.491 40.379 38.000 -0.187 0.000 1.236 79 I HN 0.574 nan 8.210 nan 0.000 0.429 80 S N 4.011 119.708 115.700 -0.005 0.000 2.643 80 S HA 0.699 5.169 4.470 0.000 0.000 0.270 80 S C -0.902 173.693 174.600 -0.008 0.000 1.166 80 S CA -0.881 57.334 58.200 0.024 0.000 0.815 80 S CB 2.060 65.289 63.200 0.047 0.000 1.139 80 S HN 0.612 nan 8.310 nan 0.000 0.472 81 I N -0.703 119.876 120.570 0.015 0.000 2.517 81 I HA 0.516 4.686 4.170 0.000 0.000 0.280 81 I C 0.056 176.189 176.117 0.026 0.000 1.061 81 I CA -0.709 60.600 61.300 0.014 0.000 1.091 81 I CB 1.179 39.185 38.000 0.010 0.000 1.205 81 I HN 0.892 nan 8.210 nan 0.000 0.459 82 E N 6.115 126.331 120.200 0.027 0.000 3.638 82 E HA 0.754 5.104 4.350 0.000 0.000 0.289 82 E C -0.256 176.360 176.600 0.027 0.000 1.464 82 E CA -0.817 55.599 56.400 0.026 0.000 1.396 82 E CB 0.818 30.533 29.700 0.026 0.000 1.303 82 E HN 0.678 nan 8.360 nan 0.000 0.785 83 A N -0.274 122.560 122.820 0.024 0.000 2.443 83 A HA 0.416 4.736 4.320 0.000 0.000 0.278 83 A C -0.558 177.038 177.584 0.020 0.000 1.252 83 A CA -0.792 51.258 52.037 0.022 0.000 0.816 83 A CB 1.162 20.173 19.000 0.018 0.000 1.369 83 A HN 0.692 nan 8.150 nan 0.000 0.446 84 E N 0.000 120.210 120.200 0.016 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.408 56.400 0.014 0.000 0.976 84 E CB 0.000 29.707 29.700 0.011 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440