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 2w7n_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKRLTESQFQ EAIQGLEVGQ QTIEIARGVL VDGKPQATFA TSLGLTRGAV DATA SEQUENCE SQAVHRVWAA FEDKNLPEGY ARVTAVLPEH QAYIVRKWEA DAKK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.496 176.600 -0.173 0.000 0.988 2 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 2 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 3 K N 2.648 122.857 120.400 -0.318 0.000 2.270 3 K HA 0.357 4.678 4.320 0.001 0.000 0.276 3 K C -0.086 176.359 176.600 -0.258 0.000 1.023 3 K CA -0.503 55.498 56.287 -0.476 0.000 0.955 3 K CB 0.638 32.362 32.500 -1.292 0.000 0.975 3 K HN 0.222 nan 8.250 nan 0.000 0.471 4 R N 2.195 122.643 120.500 -0.087 0.000 2.725 4 R HA 0.526 4.867 4.340 0.001 0.000 0.277 4 R C -0.962 175.370 176.300 0.052 0.000 0.987 4 R CA -0.797 55.298 56.100 -0.008 0.000 0.901 4 R CB 1.248 31.537 30.300 -0.018 0.000 1.207 4 R HN 0.492 nan 8.270 nan 0.000 0.463 5 L N 0.841 122.069 121.223 0.008 0.000 2.370 5 L HA 0.486 4.826 4.340 0.001 0.000 0.266 5 L C 0.767 177.616 176.870 -0.035 0.000 1.002 5 L CA -0.966 53.833 54.840 -0.069 0.000 0.818 5 L CB 2.364 44.372 42.059 -0.084 0.000 1.325 5 L HN 0.750 nan 8.230 nan 0.000 0.418 6 T N -2.825 111.710 114.554 -0.032 0.000 2.766 6 T HA 0.048 4.398 4.350 0.001 0.000 0.295 6 T C 0.895 175.615 174.700 0.034 0.000 1.024 6 T CA -0.335 61.765 62.100 -0.000 0.000 1.018 6 T CB 1.387 70.264 68.868 0.014 0.000 1.002 6 T HN 0.687 nan 8.240 nan 0.000 0.532 7 E N 0.643 120.862 120.200 0.032 0.000 2.085 7 E HA -0.143 4.207 4.350 0.001 0.000 0.194 7 E C 2.318 178.995 176.600 0.130 0.000 0.994 7 E CA 1.857 58.302 56.400 0.075 0.000 0.801 7 E CB -0.825 28.897 29.700 0.036 0.000 0.743 7 E HN 0.677 nan 8.360 nan 0.000 0.453 8 S N -0.673 115.078 115.700 0.085 0.000 2.368 8 S HA -0.211 4.260 4.470 0.001 0.000 0.225 8 S C 1.936 176.600 174.600 0.106 0.000 1.030 8 S CA 1.596 59.846 58.200 0.084 0.000 0.999 8 S CB -0.222 63.015 63.200 0.062 0.000 0.844 8 S HN 0.411 nan 8.310 nan 0.000 0.459 9 Q N -0.962 118.899 119.800 0.102 0.000 2.119 9 Q HA -0.065 4.276 4.340 0.001 0.000 0.201 9 Q C 1.856 177.921 176.000 0.108 0.000 0.972 9 Q CA 1.518 57.391 55.803 0.117 0.000 0.847 9 Q CB -0.266 28.418 28.738 -0.090 0.000 0.903 9 Q HN 0.671 nan 8.270 nan 0.000 0.433 10 F N 1.688 121.610 119.950 -0.046 0.000 2.134 10 F HA -0.235 4.292 4.527 0.000 0.000 0.299 10 F C 2.530 178.339 175.800 0.016 0.000 1.097 10 F CA 1.458 59.444 58.000 -0.024 0.000 1.264 10 F CB -0.083 38.898 39.000 -0.031 0.000 1.001 10 F HN 0.039 nan 8.300 nan 0.000 0.479 11 Q N 0.983 120.850 119.800 0.111 0.000 2.096 11 Q HA -0.297 4.044 4.340 0.001 0.000 0.204 11 Q C 2.230 178.201 176.000 -0.048 0.000 0.982 11 Q CA 2.258 58.072 55.803 0.018 0.000 0.850 11 Q CB -0.545 28.237 28.738 0.074 0.000 0.901 11 Q HN 0.705 nan 8.270 nan 0.000 0.422 12 E N -0.547 119.657 120.200 0.007 0.000 2.051 12 E HA -0.174 4.177 4.350 0.001 0.000 0.192 12 E C 1.884 178.462 176.600 -0.037 0.000 0.991 12 E CA 1.088 57.491 56.400 0.005 0.000 0.799 12 E CB -0.131 29.610 29.700 0.068 0.000 0.748 12 E HN 0.397 nan 8.360 nan 0.000 0.449 13 A N 1.532 124.337 122.820 -0.026 0.000 1.908 13 A HA -0.185 4.135 4.320 0.001 0.000 0.218 13 A C 2.226 179.693 177.584 -0.195 0.000 1.181 13 A CA 1.852 53.842 52.037 -0.078 0.000 0.627 13 A CB -0.813 18.140 19.000 -0.078 0.000 0.818 13 A HN 0.570 nan 8.150 nan 0.000 0.445 14 I N -3.299 117.081 120.570 -0.316 0.000 3.728 14 I HA 0.183 4.353 4.170 0.001 0.000 0.307 14 I C 0.747 176.768 176.117 -0.161 0.000 1.276 14 I CA -0.071 61.060 61.300 -0.282 0.000 1.285 14 I CB -0.158 37.586 38.000 -0.427 0.000 1.038 14 I HN 0.161 nan 8.210 nan 0.000 0.445 15 Q N 2.691 122.415 119.800 -0.126 0.000 2.274 15 Q HA 0.300 4.641 4.340 0.001 0.000 0.280 15 Q C 1.244 177.203 176.000 -0.069 0.000 1.047 15 Q CA 1.379 57.135 55.803 -0.078 0.000 0.907 15 Q CB 0.411 29.114 28.738 -0.058 0.000 1.171 15 Q HN 0.622 nan 8.270 nan 0.000 0.381 16 G N 2.980 111.747 108.800 -0.055 0.000 2.184 16 G HA2 -0.311 3.649 3.960 0.001 0.000 0.264 16 G HA3 -0.311 3.649 3.960 0.001 0.000 0.264 16 G C -0.281 174.589 174.900 -0.049 0.000 0.975 16 G CA 0.279 45.351 45.100 -0.047 0.000 0.642 16 G HN 0.637 nan 8.290 nan 0.000 0.536 17 L N 1.355 122.541 121.223 -0.062 0.000 2.349 17 L HA 0.572 4.912 4.340 0.001 0.000 0.275 17 L C 0.689 177.532 176.870 -0.045 0.000 1.115 17 L CA -0.496 54.308 54.840 -0.061 0.000 0.820 17 L CB 1.093 43.101 42.059 -0.085 0.000 1.135 17 L HN 0.242 nan 8.230 nan 0.000 0.445 18 E N 4.644 124.824 120.200 -0.033 0.000 1.932 18 E HA 0.290 4.640 4.350 0.001 0.000 0.275 18 E C -1.556 175.032 176.600 -0.019 0.000 1.159 18 E CA -0.138 56.249 56.400 -0.022 0.000 0.905 18 E CB 0.584 30.276 29.700 -0.015 0.000 1.059 18 E HN 0.511 nan 8.360 nan 0.000 0.400 19 V N 3.568 123.470 119.914 -0.020 0.000 2.808 19 V HA 0.665 4.785 4.120 0.001 0.000 0.308 19 V C -0.014 176.077 176.094 -0.005 0.000 1.099 19 V CA -0.293 61.998 62.300 -0.015 0.000 0.920 19 V CB 1.950 33.755 31.823 -0.030 0.000 1.014 19 V HN 0.629 nan 8.190 nan 0.000 0.425 20 G N 2.938 111.741 108.800 0.003 0.000 2.528 20 G HA2 0.355 4.316 3.960 0.001 0.000 0.289 20 G HA3 0.355 4.316 3.960 0.001 0.000 0.289 20 G C 0.314 175.224 174.900 0.016 0.000 1.192 20 G CA -0.191 44.915 45.100 0.010 0.000 0.921 20 G HN 0.703 nan 8.290 nan 0.000 0.512 21 Q N -0.578 119.234 119.800 0.020 0.000 2.096 21 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 21 Q C 2.504 178.520 176.000 0.027 0.000 0.982 21 Q CA 1.737 57.557 55.803 0.029 0.000 0.850 21 Q CB -0.321 28.434 28.738 0.029 0.000 0.901 21 Q HN 0.835 nan 8.270 nan 0.000 0.422 22 Q N -0.479 119.333 119.800 0.020 0.000 2.050 22 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 22 Q C 1.838 177.828 176.000 -0.017 0.000 0.980 22 Q CA 1.939 57.749 55.803 0.011 0.000 0.840 22 Q CB 0.053 28.802 28.738 0.019 0.000 0.898 22 Q HN 0.315 nan 8.270 nan 0.000 0.424 23 T N 1.360 115.910 114.554 -0.006 0.000 2.720 23 T HA -0.145 4.206 4.350 0.001 0.000 0.268 23 T C 1.795 176.502 174.700 0.012 0.000 1.037 23 T CA 1.452 63.545 62.100 -0.010 0.000 1.144 23 T CB -0.223 68.650 68.868 0.007 0.000 0.864 23 T HN 0.286 nan 8.240 nan 0.000 0.444 24 I N 0.877 121.477 120.570 0.050 0.000 2.163 24 I HA -0.170 4.000 4.170 0.001 0.000 0.243 24 I C 2.765 178.955 176.117 0.121 0.000 1.085 24 I CA 1.200 62.592 61.300 0.154 0.000 1.347 24 I CB -0.332 37.753 38.000 0.142 0.000 1.044 24 I HN 0.165 nan 8.210 nan 0.000 0.408 25 E N 0.817 121.022 120.200 0.008 0.000 2.051 25 E HA -0.176 4.174 4.350 0.001 0.000 0.192 25 E C 2.286 178.700 176.600 -0.310 0.000 0.991 25 E CA 1.315 57.676 56.400 -0.066 0.000 0.799 25 E CB -0.291 29.408 29.700 -0.002 0.000 0.748 25 E HN 0.525 nan 8.360 nan 0.000 0.449 26 I N 1.156 121.445 120.570 -0.468 0.000 2.127 26 I HA -0.293 3.878 4.170 0.001 0.000 0.241 26 I C 2.512 178.296 176.117 -0.555 0.000 1.075 26 I CA 1.328 62.061 61.300 -0.945 0.000 1.334 26 I CB -0.369 37.299 38.000 -0.553 0.000 1.040 26 I HN 0.012 nan 8.210 nan 0.000 0.405 27 A N 0.379 123.088 122.820 -0.184 0.000 1.902 27 A HA -0.233 4.088 4.320 0.001 0.000 0.217 27 A C 2.450 180.008 177.584 -0.043 0.000 1.181 27 A CA 1.607 53.660 52.037 0.026 0.000 0.623 27 A CB -0.626 18.531 19.000 0.261 0.000 0.818 27 A HN 0.319 nan 8.150 nan 0.000 0.443 28 R N -0.773 119.579 120.500 -0.247 0.000 2.081 28 R HA -0.112 4.228 4.340 0.001 0.000 0.235 28 R C 2.324 178.426 176.300 -0.330 0.000 1.131 28 R CA 1.393 57.069 56.100 -0.707 0.000 0.960 28 R CB -0.621 29.220 30.300 -0.765 0.000 0.856 28 R HN 0.499 nan 8.270 nan 0.000 0.436 29 G N -0.247 108.447 108.800 -0.176 0.000 2.418 29 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 29 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 29 G C 1.341 176.293 174.900 0.086 0.000 1.158 29 G CA 0.885 46.031 45.100 0.078 0.000 0.771 29 G HN 0.215 nan 8.290 nan 0.000 0.545 30 V N 0.508 120.425 119.914 0.005 0.000 2.300 30 V HA 0.040 4.161 4.120 0.001 0.000 0.241 30 V C 2.830 178.914 176.094 -0.016 0.000 1.034 30 V CA 1.200 63.520 62.300 0.034 0.000 1.021 30 V CB -0.390 31.441 31.823 0.012 0.000 0.662 30 V HN 0.290 nan 8.190 nan 0.000 0.458 31 L N -0.483 120.720 121.223 -0.034 0.000 2.095 31 L HA -0.053 4.287 4.340 0.001 0.000 0.204 31 L C 2.324 179.163 176.870 -0.051 0.000 1.080 31 L CA 0.895 55.728 54.840 -0.012 0.000 0.759 31 L CB -0.470 41.650 42.059 0.102 0.000 0.914 31 L HN 0.187 nan 8.230 nan 0.000 0.439 32 V N -0.906 118.924 119.914 -0.139 0.000 2.426 32 V HA -0.122 3.998 4.120 0.001 0.000 0.242 32 V C 1.574 177.609 176.094 -0.100 0.000 1.036 32 V CA 1.444 63.651 62.300 -0.154 0.000 1.044 32 V CB -0.304 31.337 31.823 -0.305 0.000 0.688 32 V HN 0.344 nan 8.190 nan 0.000 0.462 33 D N 0.037 120.383 120.400 -0.090 0.000 2.348 33 D HA 0.170 4.810 4.640 0.001 0.000 0.211 33 D C 1.790 178.080 176.300 -0.018 0.000 0.998 33 D CA 1.104 55.078 54.000 -0.044 0.000 0.873 33 D CB 0.448 41.234 40.800 -0.024 0.000 0.925 33 D HN 0.502 nan 8.370 nan 0.000 0.524 34 G N 1.395 110.188 108.800 -0.013 0.000 2.143 34 G HA2 -0.321 3.639 3.960 0.001 0.000 0.248 34 G HA3 -0.321 3.639 3.960 0.001 0.000 0.248 34 G C 0.234 175.141 174.900 0.013 0.000 0.991 34 G CA 0.052 45.148 45.100 -0.006 0.000 0.689 34 G HN 0.294 nan 8.290 nan 0.000 0.522 35 K N 0.749 121.179 120.400 0.050 0.000 2.237 35 K HA 0.411 4.732 4.320 0.001 0.000 0.270 35 K C -2.238 174.412 176.600 0.083 0.000 1.015 35 K CA -1.622 54.700 56.287 0.059 0.000 0.949 35 K CB 0.667 33.223 32.500 0.092 0.000 0.976 35 K HN 0.040 nan 8.250 nan 0.000 0.472 36 P HA -0.000 nan 4.420 nan 0.000 0.268 36 P C -0.014 177.361 177.300 0.124 0.000 1.205 36 P CA 0.026 63.154 63.100 0.047 0.000 0.771 36 P CB 0.598 32.300 31.700 0.003 0.000 0.858 37 Q N 2.140 122.017 119.800 0.129 0.000 2.135 37 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 37 Q C 2.033 178.132 176.000 0.164 0.000 0.981 37 Q CA 1.896 57.813 55.803 0.189 0.000 0.856 37 Q CB -0.576 28.222 28.738 0.099 0.000 0.902 37 Q HN 0.581 nan 8.270 nan 0.000 0.425 38 A N 1.141 124.005 122.820 0.072 0.000 1.948 38 A HA -0.269 4.051 4.320 0.001 0.000 0.220 38 A C 2.333 179.914 177.584 -0.004 0.000 1.177 38 A CA 2.127 54.183 52.037 0.032 0.000 0.636 38 A CB -1.182 17.821 19.000 0.004 0.000 0.815 38 A HN 0.598 nan 8.150 nan 0.000 0.449 39 T N -3.223 111.291 114.554 -0.068 0.000 2.788 39 T HA -0.120 4.230 4.350 0.001 0.000 0.268 39 T C 1.570 176.103 174.700 -0.279 0.000 1.044 39 T CA 1.539 63.505 62.100 -0.223 0.000 1.139 39 T CB -0.581 68.062 68.868 -0.374 0.000 0.867 39 T HN 0.295 nan 8.240 nan 0.000 0.454 40 F N 2.102 122.050 119.950 -0.004 0.000 2.234 40 F HA 0.400 4.927 4.527 0.000 0.000 0.296 40 F C 2.983 178.786 175.800 0.004 0.000 1.089 40 F CA 0.295 58.296 58.000 0.001 0.000 1.343 40 F CB -0.986 38.017 39.000 0.006 0.000 1.040 40 F HN 0.249 nan 8.300 nan 0.000 0.498 41 A N 0.003 122.925 122.820 0.170 0.000 1.892 41 A HA -0.219 4.102 4.320 0.001 0.000 0.218 41 A C 2.263 179.879 177.584 0.054 0.000 1.188 41 A CA 2.565 54.659 52.037 0.095 0.000 0.631 41 A CB -1.369 17.671 19.000 0.066 0.000 0.822 41 A HN 0.347 nan 8.150 nan 0.000 0.447 42 T N 0.410 114.977 114.554 0.022 0.000 2.643 42 T HA -0.157 4.194 4.350 0.001 0.000 0.264 42 T C 2.393 177.093 174.700 -0.001 0.000 1.045 42 T CA 2.325 64.423 62.100 -0.002 0.000 1.155 42 T CB -0.532 68.318 68.868 -0.030 0.000 0.863 42 T HN 0.809 nan 8.240 nan 0.000 0.420 43 S N 1.367 117.058 115.700 -0.014 0.000 2.402 43 S HA 0.073 4.544 4.470 0.001 0.000 0.229 43 S C 1.863 176.483 174.600 0.033 0.000 1.021 43 S CA 0.748 58.943 58.200 -0.008 0.000 0.974 43 S CB -0.563 62.608 63.200 -0.048 0.000 0.800 43 S HN 0.437 nan 8.310 nan 0.000 0.484 44 L N 0.817 122.080 121.223 0.067 0.000 2.607 44 L HA 0.371 4.711 4.340 0.001 0.000 0.228 44 L C 1.581 178.483 176.870 0.053 0.000 1.123 44 L CA 0.229 55.115 54.840 0.075 0.000 0.890 44 L CB -0.407 41.721 42.059 0.114 0.000 1.103 44 L HN 0.552 nan 8.230 nan 0.000 0.468 45 G N 1.331 110.156 108.800 0.042 0.000 2.221 45 G HA2 -0.270 3.690 3.960 0.001 0.000 0.265 45 G HA3 -0.270 3.690 3.960 0.001 0.000 0.265 45 G C -0.056 174.864 174.900 0.034 0.000 1.041 45 G CA 0.103 45.221 45.100 0.031 0.000 0.807 45 G HN 0.233 nan 8.290 nan 0.000 0.502 46 L N 0.382 121.632 121.223 0.044 0.000 2.334 46 L HA 0.660 5.000 4.340 0.001 0.000 0.270 46 L C 1.450 178.342 176.870 0.037 0.000 1.018 46 L CA -0.574 54.292 54.840 0.042 0.000 0.811 46 L CB 1.570 43.662 42.059 0.055 0.000 1.271 46 L HN 0.363 nan 8.230 nan 0.000 0.443 47 T N -2.031 112.541 114.554 0.030 0.000 2.860 47 T HA 0.171 4.522 4.350 0.001 0.000 0.299 47 T C 1.119 175.838 174.700 0.030 0.000 1.045 47 T CA -0.461 61.654 62.100 0.026 0.000 1.071 47 T CB 0.796 69.676 68.868 0.019 0.000 0.985 47 T HN 0.553 nan 8.240 nan 0.000 0.537 48 R N 1.403 121.918 120.500 0.026 0.000 2.096 48 R HA -0.037 4.304 4.340 0.001 0.000 0.235 48 R C 2.749 179.063 176.300 0.024 0.000 1.127 48 R CA 1.339 57.455 56.100 0.028 0.000 0.968 48 R CB -1.011 29.300 30.300 0.019 0.000 0.861 48 R HN 0.880 nan 8.270 nan 0.000 0.440 49 G N 1.022 109.833 108.800 0.018 0.000 2.422 49 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 49 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 49 G C 1.584 176.496 174.900 0.020 0.000 1.146 49 G CA 0.752 45.860 45.100 0.013 0.000 0.769 49 G HN 0.403 nan 8.290 nan 0.000 0.547 50 A N 0.158 122.993 122.820 0.025 0.000 1.902 50 A HA 0.071 4.392 4.320 0.001 0.000 0.217 50 A C 2.589 180.194 177.584 0.035 0.000 1.181 50 A CA 1.860 53.914 52.037 0.030 0.000 0.623 50 A CB -0.571 18.447 19.000 0.030 0.000 0.818 50 A HN 0.262 nan 8.150 nan 0.000 0.443 51 V N -0.563 119.375 119.914 0.040 0.000 2.427 51 V HA -0.177 3.943 4.120 0.001 0.000 0.248 51 V C 2.764 178.880 176.094 0.037 0.000 1.051 51 V CA 2.132 64.457 62.300 0.042 0.000 1.048 51 V CB -0.718 31.149 31.823 0.075 0.000 0.666 51 V HN 0.656 nan 8.190 nan 0.000 0.456 52 S N -0.578 115.144 115.700 0.037 0.000 2.359 52 S HA -0.290 4.180 4.470 0.001 0.000 0.224 52 S C 2.067 176.707 174.600 0.067 0.000 1.035 52 S CA 1.987 60.209 58.200 0.036 0.000 1.018 52 S CB -0.229 62.980 63.200 0.014 0.000 0.876 52 S HN 0.692 nan 8.310 nan 0.000 0.448 53 Q N 0.161 119.997 119.800 0.060 0.000 2.124 53 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 53 Q C 2.525 178.597 176.000 0.120 0.000 0.977 53 Q CA 1.350 57.210 55.803 0.095 0.000 0.850 53 Q CB -0.375 28.400 28.738 0.062 0.000 0.901 53 Q HN 0.705 nan 8.270 nan 0.000 0.429 54 A N 0.382 123.246 122.820 0.072 0.000 1.877 54 A HA -0.141 4.179 4.320 0.001 0.000 0.216 54 A C 2.329 179.954 177.584 0.068 0.000 1.186 54 A CA 1.371 53.438 52.037 0.051 0.000 0.620 54 A CB -0.711 18.293 19.000 0.006 0.000 0.822 54 A HN 0.208 nan 8.150 nan 0.000 0.443 55 V N -0.469 119.487 119.914 0.071 0.000 2.343 55 V HA -0.284 3.837 4.120 0.001 0.000 0.247 55 V C 2.478 178.677 176.094 0.174 0.000 1.051 55 V CA 2.520 64.876 62.300 0.094 0.000 1.036 55 V CB -1.047 30.808 31.823 0.053 0.000 0.654 55 V HN 0.836 nan 8.190 nan 0.000 0.451 56 H N 0.532 119.663 119.070 0.100 0.000 2.387 56 H HA -0.108 4.448 4.556 0.001 0.000 0.299 56 H C 2.456 177.884 175.328 0.167 0.000 1.090 56 H CA 1.841 57.983 56.048 0.157 0.000 1.332 56 H CB -0.040 29.785 29.762 0.105 0.000 1.386 56 H HN 0.276 nan 8.280 nan 0.000 0.516 57 R N -0.554 120.004 120.500 0.096 0.000 2.091 57 R HA -0.110 4.230 4.340 0.001 0.000 0.238 57 R C 2.306 178.595 176.300 -0.018 0.000 1.136 57 R CA 1.565 57.676 56.100 0.019 0.000 0.959 57 R CB -0.301 30.027 30.300 0.047 0.000 0.856 57 R HN 0.242 nan 8.270 nan 0.000 0.437 58 V N 0.013 119.949 119.914 0.037 0.000 2.407 58 V HA -0.205 3.916 4.120 0.001 0.000 0.245 58 V C 2.016 178.159 176.094 0.083 0.000 1.041 58 V CA 1.204 63.522 62.300 0.030 0.000 1.040 58 V CB -0.607 31.257 31.823 0.069 0.000 0.671 58 V HN 0.528 nan 8.190 nan 0.000 0.455 59 W N 1.261 122.535 121.300 -0.044 0.000 2.335 59 W HA -0.261 4.399 4.660 0.001 0.000 0.311 59 W C 2.424 178.919 176.519 -0.040 0.000 1.213 59 W CA 2.124 59.462 57.345 -0.013 0.000 1.274 59 W CB -0.209 29.239 29.460 -0.020 0.000 1.148 59 W HN 0.301 nan 8.180 nan 0.000 0.498 60 A N 0.868 123.573 122.820 -0.191 0.000 1.933 60 A HA -0.108 4.212 4.320 0.001 0.000 0.218 60 A C 2.135 179.590 177.584 -0.215 0.000 1.175 60 A CA 2.622 54.494 52.037 -0.275 0.000 0.628 60 A CB -1.269 17.527 19.000 -0.341 0.000 0.814 60 A HN 0.334 nan 8.150 nan 0.000 0.444 61 A N -1.166 121.560 122.820 -0.156 0.000 1.898 61 A HA -0.021 4.300 4.320 0.001 0.000 0.216 61 A C 2.042 179.529 177.584 -0.162 0.000 1.181 61 A CA 1.569 53.526 52.037 -0.134 0.000 0.620 61 A CB -0.708 18.231 19.000 -0.102 0.000 0.819 61 A HN 0.701 nan 8.150 nan 0.000 0.442 62 F N 1.021 120.781 119.950 -0.316 0.000 2.102 62 F HA -0.151 4.376 4.527 0.001 0.000 0.298 62 F C 2.171 177.723 175.800 -0.415 0.000 1.105 62 F CA 2.183 59.963 58.000 -0.366 0.000 1.239 62 F CB -0.329 38.404 39.000 -0.446 0.000 0.991 62 F HN 0.361 nan 8.300 nan 0.000 0.474 63 E N -0.147 119.711 120.200 -0.569 0.000 2.085 63 E HA -0.236 4.115 4.350 0.001 0.000 0.194 63 E C 1.793 178.151 176.600 -0.403 0.000 0.994 63 E CA 1.413 57.488 56.400 -0.542 0.000 0.801 63 E CB -0.277 29.185 29.700 -0.396 0.000 0.743 63 E HN 0.445 nan 8.360 nan 0.000 0.453 64 D N 0.461 120.679 120.400 -0.303 0.000 2.219 64 D HA -0.097 4.543 4.640 0.001 0.000 0.205 64 D C 1.216 177.375 176.300 -0.236 0.000 0.970 64 D CA 1.032 54.904 54.000 -0.213 0.000 0.851 64 D CB 0.011 40.721 40.800 -0.150 0.000 0.943 64 D HN 0.064 nan 8.370 nan 0.000 0.488 65 K N 0.145 120.352 120.400 -0.322 0.000 2.404 65 K HA 0.137 4.457 4.320 0.001 0.000 0.194 65 K C 0.403 176.772 176.600 -0.385 0.000 1.023 65 K CA 0.066 56.169 56.287 -0.306 0.000 1.094 65 K CB 0.531 32.864 32.500 -0.277 0.000 0.841 65 K HN -0.007 nan 8.250 nan 0.000 0.523 66 N N 0.923 119.340 118.700 -0.471 0.000 2.536 66 N HA 0.129 4.870 4.740 0.001 0.000 0.286 66 N C -0.580 174.737 175.510 -0.323 0.000 1.577 66 N CA -0.070 52.701 53.050 -0.465 0.000 0.883 66 N CB 0.931 38.942 38.487 -0.792 0.000 1.390 66 N HN 0.015 nan 8.380 nan 0.000 0.491 67 L N 1.292 122.370 121.223 -0.243 0.000 2.476 67 L HA 0.258 4.598 4.340 0.001 0.000 0.264 67 L C -1.665 175.068 176.870 -0.228 0.000 1.224 67 L CA -1.174 53.552 54.840 -0.190 0.000 0.821 67 L CB -0.470 41.524 42.059 -0.107 0.000 1.101 67 L HN -0.151 nan 8.230 nan 0.000 0.488 68 P HA -0.021 nan 4.420 nan 0.000 0.267 68 P C -0.672 176.433 177.300 -0.326 0.000 1.200 68 P CA -0.287 62.510 63.100 -0.506 0.000 0.772 68 P CB 0.359 31.355 31.700 -1.173 0.000 0.855 69 E N 1.976 122.049 120.200 -0.211 0.000 2.694 69 E HA 0.149 4.500 4.350 0.001 0.000 0.250 69 E C 1.328 177.961 176.600 0.056 0.000 0.963 69 E CA 1.488 57.845 56.400 -0.071 0.000 0.949 69 E CB -0.957 28.710 29.700 -0.056 0.000 0.911 69 E HN 0.714 nan 8.360 nan 0.000 0.500 70 G N 3.215 112.057 108.800 0.071 0.000 2.205 70 G HA2 -0.320 3.640 3.960 0.001 0.000 0.261 70 G HA3 -0.320 3.640 3.960 0.001 0.000 0.261 70 G C -0.219 174.788 174.900 0.180 0.000 0.980 70 G CA 0.392 45.557 45.100 0.108 0.000 0.632 70 G HN 0.487 nan 8.290 nan 0.000 0.533 71 Y N 1.232 121.494 120.300 -0.063 0.000 2.326 71 Y HA 0.608 5.158 4.550 0.001 0.000 0.333 71 Y C 0.786 176.652 175.900 -0.057 0.000 1.240 71 Y CA -0.701 57.361 58.100 -0.063 0.000 1.365 71 Y CB 1.235 39.658 38.460 -0.062 0.000 1.289 71 Y HN 0.561 nan 8.280 nan 0.000 0.548 72 A N 3.635 126.491 122.820 0.059 0.000 2.365 72 A HA 0.662 4.982 4.320 0.001 0.000 0.318 72 A C -0.446 177.153 177.584 0.025 0.000 1.091 72 A CA -1.059 50.991 52.037 0.021 0.000 0.763 72 A CB 1.023 20.014 19.000 -0.014 0.000 1.248 72 A HN 0.795 nan 8.150 nan 0.000 0.442 73 R N 0.976 121.488 120.500 0.020 0.000 2.340 73 R HA 0.505 4.846 4.340 0.001 0.000 0.300 73 R C -0.723 175.586 176.300 0.015 0.000 1.069 73 R CA -0.030 56.083 56.100 0.021 0.000 0.984 73 R CB 0.497 30.805 30.300 0.013 0.000 1.003 73 R HN 0.775 nan 8.270 nan 0.000 0.459 74 V N 0.338 120.266 119.914 0.023 0.000 2.789 74 V HA 0.624 4.744 4.120 0.001 0.000 0.311 74 V C -0.694 175.418 176.094 0.029 0.000 1.073 74 V CA -0.770 61.545 62.300 0.024 0.000 0.921 74 V CB 2.121 33.961 31.823 0.029 0.000 1.009 74 V HN 0.735 nan 8.190 nan 0.000 0.426 75 T N 2.775 117.343 114.554 0.024 0.000 2.861 75 T HA 0.922 5.273 4.350 0.001 0.000 0.287 75 T C -0.261 174.452 174.700 0.022 0.000 1.003 75 T CA -0.018 62.096 62.100 0.024 0.000 0.977 75 T CB 1.568 70.447 68.868 0.019 0.000 0.996 75 T HN 1.609 nan 8.240 nan 0.000 0.448 76 A N 2.018 124.852 122.820 0.023 0.000 2.589 76 A HA 0.716 5.037 4.320 0.001 0.000 0.296 76 A C -1.160 176.433 177.584 0.015 0.000 1.062 76 A CA -0.670 51.379 52.037 0.020 0.000 0.686 76 A CB 1.291 20.308 19.000 0.027 0.000 1.282 76 A HN 0.637 nan 8.150 nan 0.000 0.404 77 V N 2.554 122.474 119.914 0.011 0.000 2.406 77 V HA 0.475 4.596 4.120 0.001 0.000 0.272 77 V C -0.215 175.881 176.094 0.004 0.000 1.043 77 V CA 0.162 62.465 62.300 0.005 0.000 0.915 77 V CB 0.464 32.288 31.823 0.003 0.000 0.988 77 V HN 0.659 nan 8.190 nan 0.000 0.466 78 L N 6.889 128.112 121.223 -0.000 0.000 2.370 78 L HA 0.618 4.958 4.340 0.001 0.000 0.266 78 L C -2.086 174.774 176.870 -0.017 0.000 1.002 78 L CA -1.821 53.017 54.840 -0.003 0.000 0.818 78 L CB 2.546 44.605 42.059 0.001 0.000 1.325 78 L HN 0.449 nan 8.230 nan 0.000 0.418 79 P HA 0.014 nan 4.420 nan 0.000 0.270 79 P C 0.367 177.623 177.300 -0.074 0.000 1.223 79 P CA -0.214 62.854 63.100 -0.054 0.000 0.785 79 P CB 0.959 32.630 31.700 -0.049 0.000 0.923 80 E N 0.507 120.619 120.200 -0.147 0.000 2.086 80 E HA -0.312 4.038 4.350 0.001 0.000 0.205 80 E C 1.587 178.129 176.600 -0.097 0.000 1.027 80 E CA 1.563 57.859 56.400 -0.172 0.000 0.830 80 E CB -0.158 29.343 29.700 -0.332 0.000 0.751 80 E HN 0.457 nan 8.360 nan 0.000 0.456 81 H N -0.054 119.002 119.070 -0.023 0.000 2.423 81 H HA -0.043 4.514 4.556 0.001 0.000 0.297 81 H C 2.194 177.516 175.328 -0.010 0.000 1.075 81 H CA 1.356 57.382 56.048 -0.037 0.000 1.342 81 H CB -0.148 29.572 29.762 -0.071 0.000 1.395 81 H HN 0.380 nan 8.280 nan 0.000 0.530 82 Q N 0.082 119.925 119.800 0.071 0.000 2.083 82 Q HA 0.031 4.372 4.340 0.001 0.000 0.198 82 Q C 2.577 178.553 176.000 -0.039 0.000 0.969 82 Q CA 0.922 56.720 55.803 -0.007 0.000 0.838 82 Q CB 0.030 28.766 28.738 -0.004 0.000 0.900 82 Q HN 0.391 nan 8.270 nan 0.000 0.436 83 A N 0.477 123.296 122.820 -0.003 0.000 1.908 83 A HA -0.251 4.069 4.320 0.001 0.000 0.218 83 A C 1.915 179.493 177.584 -0.010 0.000 1.181 83 A CA 1.530 53.563 52.037 -0.008 0.000 0.627 83 A CB -0.940 18.063 19.000 0.005 0.000 0.818 83 A HN 0.538 nan 8.150 nan 0.000 0.445 84 Y N 0.339 120.589 120.300 -0.084 0.000 2.165 84 Y HA -0.204 4.346 4.550 0.001 0.000 0.286 84 Y C 2.002 177.794 175.900 -0.179 0.000 1.155 84 Y CA 1.880 59.928 58.100 -0.087 0.000 1.164 84 Y CB -0.263 38.179 38.460 -0.030 0.000 0.978 84 Y HN 0.275 nan 8.280 nan 0.000 0.513 85 I N -1.116 119.381 120.570 -0.121 0.000 2.226 85 I HA -0.318 3.852 4.170 0.001 0.000 0.245 85 I C 2.242 177.870 176.117 -0.815 0.000 1.100 85 I CA 1.275 62.273 61.300 -0.504 0.000 1.374 85 I CB -0.490 37.154 38.000 -0.592 0.000 1.057 85 I HN 0.105 nan 8.210 nan 0.000 0.413 86 V N 0.748 120.344 119.914 -0.529 0.000 2.295 86 V HA -0.285 3.835 4.120 0.001 0.000 0.246 86 V C 2.514 178.553 176.094 -0.092 0.000 1.049 86 V CA 1.901 64.068 62.300 -0.221 0.000 1.024 86 V CB -0.748 31.060 31.823 -0.025 0.000 0.648 86 V HN 0.368 nan 8.190 nan 0.000 0.447 87 R N -0.065 120.343 120.500 -0.154 0.000 2.120 87 R HA -0.189 4.151 4.340 0.001 0.000 0.234 87 R C 2.392 178.591 176.300 -0.170 0.000 1.123 87 R CA 1.605 57.626 56.100 -0.130 0.000 0.975 87 R CB -0.299 29.909 30.300 -0.154 0.000 0.866 87 R HN 0.475 nan 8.270 nan 0.000 0.446 88 K N -0.127 120.083 120.400 -0.316 0.000 2.116 88 K HA -0.128 4.193 4.320 0.001 0.000 0.203 88 K C 1.588 178.169 176.600 -0.032 0.000 1.052 88 K CA 0.838 56.962 56.287 -0.271 0.000 0.952 88 K CB 0.049 32.283 32.500 -0.442 0.000 0.729 88 K HN 0.126 nan 8.250 nan 0.000 0.446 89 W N 2.138 123.392 121.300 -0.076 0.000 2.318 89 W HA -0.169 4.492 4.660 0.001 0.000 0.313 89 W C 1.804 178.308 176.519 -0.026 0.000 1.221 89 W CA 1.196 58.516 57.345 -0.041 0.000 1.266 89 W CB -0.858 28.578 29.460 -0.040 0.000 1.150 89 W HN 0.277 nan 8.180 nan 0.000 0.496 90 E N -0.180 120.144 120.200 0.207 0.000 2.051 90 E HA -0.154 4.196 4.350 0.001 0.000 0.192 90 E C 2.358 179.005 176.600 0.079 0.000 0.991 90 E CA 1.534 58.008 56.400 0.124 0.000 0.799 90 E CB -0.539 29.212 29.700 0.086 0.000 0.748 90 E HN 0.113 nan 8.360 nan 0.000 0.449 91 A N 1.771 124.613 122.820 0.038 0.000 1.902 91 A HA -0.225 4.095 4.320 0.001 0.000 0.217 91 A C 1.708 179.313 177.584 0.036 0.000 1.181 91 A CA 1.863 53.910 52.037 0.016 0.000 0.623 91 A CB -0.405 18.576 19.000 -0.031 0.000 0.818 91 A HN 0.097 nan 8.150 nan 0.000 0.443 92 D N -0.020 120.412 120.400 0.054 0.000 2.178 92 D HA 0.013 4.654 4.640 0.001 0.000 0.202 92 D C 2.166 178.510 176.300 0.073 0.000 0.974 92 D CA 1.331 55.371 54.000 0.066 0.000 0.841 92 D CB -0.388 40.467 40.800 0.092 0.000 0.953 92 D HN 0.432 nan 8.370 nan 0.000 0.478 93 A N 1.092 123.967 122.820 0.091 0.000 1.898 93 A HA -0.190 4.130 4.320 0.001 0.000 0.216 93 A C 2.071 179.696 177.584 0.068 0.000 1.181 93 A CA 1.236 53.325 52.037 0.088 0.000 0.620 93 A CB -0.284 18.787 19.000 0.118 0.000 0.819 93 A HN 0.095 nan 8.150 nan 0.000 0.442 94 K N -1.103 119.334 120.400 0.062 0.000 1.978 94 K HA -0.075 4.245 4.320 0.001 0.000 0.214 94 K C 0.963 177.588 176.600 0.040 0.000 1.049 94 K CA 1.589 57.905 56.287 0.049 0.000 0.939 94 K CB -0.061 32.465 32.500 0.044 0.000 0.721 94 K HN 0.444 nan 8.250 nan 0.000 0.441 95 K N 0.000 120.423 120.400 0.038 0.000 2.780 95 K HA 0.000 4.320 4.320 0.001 0.000 0.191 95 K CA 0.000 56.307 56.287 0.033 0.000 0.838 95 K CB 0.000 32.517 32.500 0.028 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543