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 2q1e_1_D DATA FIRST_RESID -1 DATA SEQUENCE ATDIQMTQSP SSLSASVGDR VTITcQASQD INNYLIWYQQ KPGQAPKLLI DATA SEQUENCE YDASTLETGV PSRFSGSGSG TEFTFTISSL QPEDLATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 -1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 -1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 0 T N 0.472 115.027 114.554 0.000 0.000 2.909 0 T HA 0.485 4.835 4.350 0.000 0.000 0.289 0 T C -0.085 174.615 174.700 -0.001 0.000 1.005 0 T CA -0.154 61.945 62.100 -0.002 0.000 1.084 0 T CB 0.267 69.134 68.868 -0.001 0.000 0.975 0 T HN 0.462 nan 8.240 nan 0.000 0.509 1 D N 2.854 123.251 120.400 -0.006 0.000 2.399 1 D HA 0.180 4.820 4.640 0.000 0.000 0.241 1 D C 0.548 176.848 176.300 0.000 0.000 1.133 1 D CA -0.013 53.984 54.000 -0.005 0.000 0.890 1 D CB 0.450 41.241 40.800 -0.015 0.000 1.201 1 D HN 0.486 nan 8.370 nan 0.000 0.432 2 I N 2.304 122.881 120.570 0.012 0.000 2.533 2 I HA -0.051 4.119 4.170 0.000 0.000 0.284 2 I C 0.606 176.722 176.117 -0.002 0.000 1.109 2 I CA -0.159 61.151 61.300 0.016 0.000 1.412 2 I CB 0.240 38.262 38.000 0.035 0.000 1.396 2 I HN 0.030 nan 8.210 nan 0.000 0.543 3 Q N 6.986 126.783 119.800 -0.006 0.000 2.257 3 Q HA 0.450 4.790 4.340 0.000 0.000 0.255 3 Q C -0.552 175.440 176.000 -0.015 0.000 0.920 3 Q CA -0.556 55.233 55.803 -0.024 0.000 0.927 3 Q CB 2.295 31.020 28.738 -0.022 0.000 1.229 3 Q HN 0.451 nan 8.270 nan 0.000 0.433 4 M N 1.959 121.536 119.600 -0.038 0.000 2.149 4 M HA 0.370 4.850 4.480 0.000 0.000 0.342 4 M C -0.239 176.045 176.300 -0.026 0.000 1.068 4 M CA -0.285 54.996 55.300 -0.032 0.000 0.991 4 M CB 1.188 33.757 32.600 -0.052 0.000 1.596 4 M HN 0.317 nan 8.290 nan 0.000 0.439 5 T N 3.916 118.472 114.554 0.003 0.000 2.848 5 T HA 0.529 4.879 4.350 0.000 0.000 0.285 5 T C -0.452 174.272 174.700 0.041 0.000 0.995 5 T CA -0.544 61.565 62.100 0.015 0.000 0.970 5 T CB 1.862 70.740 68.868 0.018 0.000 0.976 5 T HN 0.549 nan 8.240 nan 0.000 0.441 6 Q N 1.349 121.174 119.800 0.042 0.000 2.306 6 Q HA 0.783 5.123 4.340 0.000 0.000 0.265 6 Q C -0.883 175.158 176.000 0.069 0.000 1.022 6 Q CA -0.878 54.971 55.803 0.076 0.000 0.853 6 Q CB 2.375 31.154 28.738 0.068 0.000 1.327 6 Q HN 0.529 nan 8.270 nan 0.000 0.449 7 S N 1.061 116.815 115.700 0.091 0.000 2.536 7 S HA 0.563 5.033 4.470 0.000 0.000 0.271 7 S C -2.684 171.956 174.600 0.066 0.000 1.134 7 S CA -1.352 56.886 58.200 0.064 0.000 0.897 7 S CB 1.355 64.588 63.200 0.056 0.000 1.094 7 S HN 0.272 nan 8.310 nan 0.000 0.473 8 P HA 0.155 nan 4.420 nan 0.000 0.271 8 P C 0.468 177.785 177.300 0.030 0.000 1.233 8 P CA -0.173 62.946 63.100 0.031 0.000 0.789 8 P CB 0.391 32.104 31.700 0.022 0.000 0.951 9 S N -1.176 114.537 115.700 0.021 0.000 2.478 9 S HA 0.103 4.573 4.470 0.000 0.000 0.222 9 S C 0.594 175.199 174.600 0.008 0.000 1.008 9 S CA 0.507 58.714 58.200 0.013 0.000 0.928 9 S CB -0.548 62.659 63.200 0.012 0.000 0.781 9 S HN 0.629 nan 8.310 nan 0.000 0.518 10 S N 0.333 116.042 115.700 0.015 0.000 2.588 10 S HA 0.761 5.231 4.470 0.000 0.000 0.269 10 S C -1.298 173.314 174.600 0.020 0.000 1.157 10 S CA -0.892 57.318 58.200 0.018 0.000 0.824 10 S CB 1.777 64.987 63.200 0.017 0.000 1.126 10 S HN 0.844 nan 8.310 nan 0.000 0.464 11 L N 0.333 121.571 121.223 0.024 0.000 2.643 11 L HA 0.703 5.043 4.340 0.000 0.000 0.256 11 L C -1.937 174.948 176.870 0.025 0.000 0.931 11 L CA -0.373 54.479 54.840 0.021 0.000 0.895 11 L CB 1.800 43.870 42.059 0.018 0.000 1.430 11 L HN 0.885 nan 8.230 nan 0.000 0.419 12 S N 2.411 118.123 115.700 0.020 0.000 2.501 12 S HA 0.992 5.462 4.470 0.000 0.000 0.301 12 S C -0.386 174.224 174.600 0.017 0.000 1.096 12 S CA -0.156 58.057 58.200 0.022 0.000 1.063 12 S CB 1.770 64.982 63.200 0.019 0.000 1.042 12 S HN 0.949 nan 8.310 nan 0.000 0.494 13 A N 1.591 124.423 122.820 0.019 0.000 2.593 13 A HA 0.852 5.172 4.320 0.000 0.000 0.290 13 A C -0.629 176.965 177.584 0.017 0.000 1.126 13 A CA -0.741 51.304 52.037 0.013 0.000 0.695 13 A CB 1.252 20.257 19.000 0.009 0.000 1.290 13 A HN 0.606 nan 8.150 nan 0.000 0.414 14 S N -0.485 115.222 115.700 0.012 0.000 2.651 14 S HA 0.532 5.002 4.470 0.000 0.000 0.291 14 S C 0.077 174.685 174.600 0.013 0.000 1.141 14 S CA -0.517 57.690 58.200 0.013 0.000 1.027 14 S CB 1.504 64.709 63.200 0.007 0.000 1.043 14 S HN 0.745 nan 8.310 nan 0.000 0.530 15 V N 2.265 122.188 119.914 0.016 0.000 2.694 15 V HA 0.318 4.438 4.120 0.000 0.000 0.306 15 V C 1.499 177.597 176.094 0.006 0.000 1.054 15 V CA 1.833 64.142 62.300 0.015 0.000 1.161 15 V CB 0.086 31.918 31.823 0.016 0.000 0.916 15 V HN 1.288 nan 8.190 nan 0.000 0.490 16 G N 3.747 112.548 108.800 0.002 0.000 2.213 16 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 16 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 16 G C -0.028 174.865 174.900 -0.012 0.000 0.991 16 G CA 0.068 45.164 45.100 -0.007 0.000 0.629 16 G HN 0.670 nan 8.290 nan 0.000 0.517 17 D N 0.372 120.767 120.400 -0.008 0.000 2.341 17 D HA 0.439 5.079 4.640 0.000 0.000 0.245 17 D C 0.837 177.122 176.300 -0.025 0.000 1.106 17 D CA -0.241 53.750 54.000 -0.015 0.000 0.905 17 D CB 0.742 41.535 40.800 -0.011 0.000 1.202 17 D HN 0.422 nan 8.370 nan 0.000 0.426 18 R N 1.137 121.616 120.500 -0.035 0.000 2.340 18 R HA 0.380 4.720 4.340 0.000 0.000 0.300 18 R C -1.279 174.986 176.300 -0.057 0.000 1.069 18 R CA -0.356 55.713 56.100 -0.052 0.000 0.984 18 R CB 0.438 30.705 30.300 -0.054 0.000 1.003 18 R HN 0.142 nan 8.270 nan 0.000 0.459 19 V N 4.136 124.002 119.914 -0.080 0.000 2.483 19 V HA 0.292 4.412 4.120 0.000 0.000 0.297 19 V C -0.524 175.495 176.094 -0.124 0.000 1.027 19 V CA -0.654 61.596 62.300 -0.084 0.000 0.855 19 V CB 2.105 33.881 31.823 -0.078 0.000 0.995 19 V HN 0.846 nan 8.190 nan 0.000 0.424 20 T N 6.721 121.217 114.554 -0.097 0.000 2.797 20 T HA 0.721 5.071 4.350 0.000 0.000 0.279 20 T C -0.250 174.413 174.700 -0.061 0.000 0.991 20 T CA -0.219 61.818 62.100 -0.105 0.000 0.979 20 T CB 1.191 70.010 68.868 -0.080 0.000 0.943 20 T HN 0.675 nan 8.240 nan 0.000 0.444 21 I N 0.326 120.860 120.570 -0.060 0.000 2.892 21 I HA 0.899 5.069 4.170 0.000 0.000 0.306 21 I C -0.341 175.827 176.117 0.085 0.000 1.078 21 I CA -0.983 60.321 61.300 0.008 0.000 1.032 21 I CB 2.664 40.668 38.000 0.006 0.000 1.229 21 I HN 0.644 nan 8.210 nan 0.000 0.435 22 T N 1.019 115.683 114.554 0.182 0.000 2.907 22 T HA 0.625 4.975 4.350 0.000 0.000 0.292 22 T C -0.914 174.017 174.700 0.386 0.000 1.043 22 T CA -0.702 61.568 62.100 0.282 0.000 1.003 22 T CB 1.492 70.459 68.868 0.165 0.000 1.084 22 T HN 0.948 nan 8.240 nan 0.000 0.483 23 c N 2.198 121.062 118.600 0.440 0.000 2.626 23 c HA 0.786 5.356 4.570 0.000 0.000 0.310 23 c C -1.091 173.163 174.090 0.274 0.000 1.191 23 c CA -0.254 56.239 56.329 0.273 0.000 1.517 23 c CB 1.129 43.668 42.510 0.047 0.000 2.102 23 c HN 1.162 nan 8.230 nan 0.000 0.479 24 Q N 3.452 123.356 119.800 0.174 0.000 2.304 24 Q HA 0.669 5.009 4.340 0.000 0.000 0.270 24 Q C -0.866 175.214 176.000 0.133 0.000 1.035 24 Q CA -0.310 55.596 55.803 0.172 0.000 0.781 24 Q CB 1.925 30.725 28.738 0.103 0.000 1.261 24 Q HN 1.011 nan 8.270 nan 0.000 0.444 25 A N 2.103 125.035 122.820 0.186 0.000 2.309 25 A HA 0.348 4.668 4.320 0.000 0.000 0.298 25 A C 0.923 178.558 177.584 0.084 0.000 1.165 25 A CA 0.006 52.116 52.037 0.121 0.000 0.821 25 A CB 0.747 19.852 19.000 0.174 0.000 1.102 25 A HN 0.964 nan 8.150 nan 0.000 0.500 26 S N 1.678 117.408 115.700 0.050 0.000 2.447 26 S HA -0.030 4.440 4.470 0.000 0.000 0.233 26 S C 0.642 175.264 174.600 0.037 0.000 1.006 26 S CA 0.844 59.066 58.200 0.036 0.000 0.957 26 S CB -0.146 63.066 63.200 0.021 0.000 0.773 26 S HN 0.733 nan 8.310 nan 0.000 0.507 27 Q N 0.479 120.307 119.800 0.048 0.000 2.456 27 Q HA 0.325 4.666 4.340 0.000 0.000 0.284 27 Q C -1.630 174.409 176.000 0.065 0.000 1.061 27 Q CA -0.731 55.100 55.803 0.046 0.000 0.799 27 Q CB 1.224 29.984 28.738 0.038 0.000 1.445 27 Q HN 0.221 nan 8.270 nan 0.000 0.411 28 D N 2.012 122.447 120.400 0.058 0.000 2.487 28 D HA 0.032 4.673 4.640 0.000 0.000 0.243 28 D C 0.499 176.854 176.300 0.092 0.000 1.154 28 D CA 0.355 54.397 54.000 0.070 0.000 0.876 28 D CB 0.448 41.275 40.800 0.045 0.000 1.161 28 D HN 0.553 nan 8.370 nan 0.000 0.478 29 I N 0.350 120.997 120.570 0.128 0.000 3.833 29 I HA 0.171 4.341 4.170 0.000 0.000 0.328 29 I C 0.732 176.906 176.117 0.094 0.000 1.554 29 I CA -0.829 60.539 61.300 0.113 0.000 1.116 29 I CB -0.034 38.004 38.000 0.064 0.000 1.182 29 I HN 0.193 nan 8.210 nan 0.000 0.459 30 N N 3.852 122.592 118.700 0.068 0.000 1.149 30 N HA -0.308 4.433 4.740 0.000 0.000 0.118 30 N C 0.459 175.936 175.510 -0.055 0.000 0.756 30 N CA 2.259 55.276 53.050 -0.056 0.000 0.861 30 N CB -1.048 37.329 38.487 -0.183 0.000 1.099 30 N HN 0.750 nan 8.380 nan 0.000 0.597 31 N N 0.467 118.946 118.700 -0.368 0.000 2.273 31 N HA 0.042 4.782 4.740 0.000 0.000 0.231 31 N C -0.794 174.482 175.510 -0.390 0.000 1.134 31 N CA 0.089 53.019 53.050 -0.200 0.000 0.856 31 N CB -0.422 37.964 38.487 -0.169 0.000 1.068 31 N HN 0.417 nan 8.380 nan 0.000 0.510 32 Y N 1.164 121.312 120.300 -0.253 0.000 2.767 32 Y HA 0.439 4.989 4.550 0.000 0.000 0.354 32 Y C -0.165 175.180 175.900 -0.924 0.000 1.292 32 Y CA -0.894 56.738 58.100 -0.780 0.000 1.749 32 Y CB -0.075 37.840 38.460 -0.907 0.000 1.841 32 Y HN 0.089 nan 8.280 nan 0.000 0.454 33 L N 1.839 122.844 121.223 -0.363 0.000 2.410 33 L HA 0.667 5.008 4.340 0.000 0.000 0.270 33 L C -1.100 175.799 176.870 0.049 0.000 0.983 33 L CA -0.610 54.051 54.840 -0.298 0.000 0.822 33 L CB 1.582 43.172 42.059 -0.780 0.000 1.285 33 L HN 0.221 nan 8.230 nan 0.000 0.409 34 I N 3.220 123.835 120.570 0.075 0.000 2.460 34 I HA 0.355 4.525 4.170 0.000 0.000 0.298 34 I C -1.236 174.813 176.117 -0.113 0.000 0.989 34 I CA -0.270 61.110 61.300 0.133 0.000 1.173 34 I CB 1.473 39.582 38.000 0.181 0.000 1.338 34 I HN 0.590 nan 8.210 nan 0.000 0.456 35 W N 6.458 127.838 121.300 0.134 0.000 2.529 35 W HA 0.492 5.152 4.660 0.001 0.000 0.321 35 W C -0.715 175.849 176.519 0.075 0.000 1.047 35 W CA -0.471 56.875 57.345 0.002 0.000 1.216 35 W CB 1.045 30.423 29.460 -0.137 0.000 1.357 35 W HN 0.288 nan 8.180 nan 0.000 0.489 36 Y N -0.139 120.256 120.300 0.158 0.000 2.576 36 Y HA 0.613 5.163 4.550 0.000 0.000 0.346 36 Y C -0.795 175.097 175.900 -0.013 0.000 1.018 36 Y CA -1.929 56.211 58.100 0.067 0.000 1.050 36 Y CB 1.354 39.816 38.460 0.003 0.000 1.280 36 Y HN 0.452 nan 8.280 nan 0.000 0.474 37 Q N 2.325 122.160 119.800 0.058 0.000 2.293 37 Q HA 0.408 4.748 4.340 0.000 0.000 0.261 37 Q C -1.582 174.399 176.000 -0.032 0.000 0.960 37 Q CA -0.966 54.692 55.803 -0.241 0.000 0.882 37 Q CB 1.786 30.403 28.738 -0.201 0.000 1.275 37 Q HN 0.825 nan 8.270 nan 0.000 0.445 38 Q N 3.079 122.815 119.800 -0.107 0.000 2.310 38 Q HA 0.374 4.714 4.340 0.000 0.000 0.270 38 Q C -1.814 174.163 176.000 -0.040 0.000 1.025 38 Q CA -0.430 55.392 55.803 0.031 0.000 0.772 38 Q CB 1.513 30.353 28.738 0.171 0.000 1.253 38 Q HN 0.462 nan 8.270 nan 0.000 0.450 39 K N 4.369 124.760 120.400 -0.016 0.000 2.203 39 K HA 0.569 4.889 4.320 0.000 0.000 0.251 39 K C -2.457 174.148 176.600 0.008 0.000 0.944 39 K CA -2.211 54.070 56.287 -0.010 0.000 0.829 39 K CB 1.341 33.839 32.500 -0.004 0.000 1.125 39 K HN 0.481 nan 8.250 nan 0.000 0.430 40 P HA -0.045 nan 4.420 nan 0.000 0.264 40 P C 0.622 177.928 177.300 0.009 0.000 1.193 40 P CA 0.786 63.894 63.100 0.015 0.000 0.763 40 P CB 0.416 32.126 31.700 0.016 0.000 0.810 41 G N 1.698 110.501 108.800 0.006 0.000 2.205 41 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 41 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 41 G C 0.070 174.968 174.900 -0.003 0.000 0.980 41 G CA -0.084 45.017 45.100 0.001 0.000 0.632 41 G HN 0.590 nan 8.290 nan 0.000 0.533 42 Q N -0.166 119.632 119.800 -0.003 0.000 2.348 42 Q HA 0.722 5.062 4.340 0.000 0.000 0.271 42 Q C 0.379 176.370 176.000 -0.016 0.000 1.067 42 Q CA -0.349 55.450 55.803 -0.006 0.000 0.839 42 Q CB 1.925 30.665 28.738 0.003 0.000 1.354 42 Q HN 0.734 nan 8.270 nan 0.000 0.447 43 A N 2.526 125.331 122.820 -0.024 0.000 2.483 43 A HA 0.335 4.655 4.320 0.000 0.000 0.238 43 A C -2.136 175.426 177.584 -0.036 0.000 1.070 43 A CA -0.808 51.202 52.037 -0.045 0.000 0.770 43 A CB -0.514 18.456 19.000 -0.049 0.000 1.008 43 A HN 0.387 nan 8.150 nan 0.000 0.497 44 P HA 0.241 nan 4.420 nan 0.000 0.272 44 P C -0.728 176.562 177.300 -0.016 0.000 1.223 44 P CA -0.205 62.877 63.100 -0.029 0.000 0.784 44 P CB 0.523 32.099 31.700 -0.206 0.000 0.923 45 K N 2.082 122.524 120.400 0.069 0.000 2.394 45 K HA 0.320 4.640 4.320 0.000 0.000 0.260 45 K C -0.714 175.975 176.600 0.148 0.000 0.967 45 K CA -1.016 55.322 56.287 0.085 0.000 0.855 45 K CB 0.742 33.304 32.500 0.103 0.000 1.101 45 K HN 0.300 nan 8.250 nan 0.000 0.433 46 L N 6.149 127.440 121.223 0.113 0.000 2.477 46 L HA 0.078 4.418 4.340 0.000 0.000 0.272 46 L C 0.139 177.153 176.870 0.239 0.000 1.157 46 L CA 0.591 55.532 54.840 0.169 0.000 0.889 46 L CB 0.333 42.447 42.059 0.091 0.000 1.158 46 L HN 0.831 nan 8.230 nan 0.000 0.473 47 L N 5.231 126.637 121.223 0.305 0.000 2.262 47 L HA 0.309 4.650 4.340 0.000 0.000 0.197 47 L C 0.337 177.435 176.870 0.380 0.000 1.073 47 L CA 0.257 55.313 54.840 0.359 0.000 0.800 47 L CB -0.013 42.270 42.059 0.372 0.000 0.987 47 L HN 0.474 nan 8.230 nan 0.000 0.470 48 I N -0.416 120.406 120.570 0.421 0.000 2.582 48 I HA 0.273 4.443 4.170 0.000 0.000 0.292 48 I C -1.204 175.167 176.117 0.424 0.000 1.066 48 I CA -0.865 60.673 61.300 0.397 0.000 1.053 48 I CB 2.196 40.495 38.000 0.498 0.000 1.241 48 I HN 0.002 nan 8.210 nan 0.000 0.421 49 Y N 1.866 122.310 120.300 0.240 0.000 2.633 49 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 49 Y C 0.025 176.073 175.900 0.247 0.000 1.045 49 Y CA -1.409 56.828 58.100 0.229 0.000 1.098 49 Y CB 0.665 39.212 38.460 0.145 0.000 1.296 49 Y HN 0.567 nan 8.280 nan 0.000 0.494 50 D N 0.732 121.407 120.400 0.458 0.000 2.811 50 D HA -0.264 4.377 4.640 0.000 0.000 0.231 50 D C 1.106 177.478 176.300 0.120 0.000 1.157 50 D CA 1.920 56.078 54.000 0.263 0.000 0.716 50 D CB -1.296 39.626 40.800 0.203 0.000 1.077 50 D HN 1.497 nan 8.370 nan 0.000 0.428 51 A N -1.730 121.191 122.820 0.169 0.000 3.250 51 A HA -0.319 4.001 4.320 0.000 0.000 0.237 51 A C 1.549 179.302 177.584 0.281 0.000 0.676 51 A CA 2.554 54.734 52.037 0.239 0.000 1.294 51 A CB -1.714 17.452 19.000 0.276 0.000 1.250 51 A HN 1.373 nan 8.150 nan 0.000 0.686 52 S N -1.913 113.875 115.700 0.147 0.000 2.998 52 S HA 0.441 4.912 4.470 0.000 0.000 0.256 52 S C 0.024 174.621 174.600 -0.005 0.000 0.970 52 S CA 0.935 59.194 58.200 0.098 0.000 1.238 52 S CB 0.002 63.251 63.200 0.081 0.000 1.170 52 S HN 0.986 nan 8.310 nan 0.000 0.663 53 T N 3.368 117.845 114.554 -0.129 0.000 2.744 53 T HA 0.517 4.867 4.350 0.000 0.000 0.291 53 T C -0.579 173.982 174.700 -0.232 0.000 0.957 53 T CA -0.290 61.632 62.100 -0.297 0.000 1.002 53 T CB 1.094 69.551 68.868 -0.686 0.000 0.919 53 T HN 0.346 nan 8.240 nan 0.000 0.468 54 L N 4.049 125.233 121.223 -0.066 0.000 2.360 54 L HA 0.369 4.710 4.340 0.000 0.000 0.276 54 L C 0.456 177.392 176.870 0.109 0.000 1.121 54 L CA -0.369 54.511 54.840 0.068 0.000 0.845 54 L CB 0.541 42.645 42.059 0.074 0.000 1.143 54 L HN 0.550 nan 8.230 nan 0.000 0.452 55 E N 2.730 123.068 120.200 0.231 0.000 2.404 55 E HA 0.099 4.450 4.350 0.000 0.000 0.261 55 E C -0.478 176.238 176.600 0.192 0.000 1.074 55 E CA -0.007 56.576 56.400 0.304 0.000 0.917 55 E CB 0.610 30.498 29.700 0.313 0.000 0.965 55 E HN 0.693 nan 8.360 nan 0.000 0.433 56 T N 3.363 118.017 114.554 0.166 0.000 2.933 56 T HA 0.326 4.676 4.350 0.000 0.000 0.306 56 T C 1.045 175.803 174.700 0.097 0.000 1.045 56 T CA 0.922 63.087 62.100 0.108 0.000 1.143 56 T CB 0.109 69.029 68.868 0.088 0.000 1.003 56 T HN 0.847 nan 8.240 nan 0.000 0.540 57 G N 1.665 110.510 108.800 0.076 0.000 2.159 57 G HA2 -0.214 3.747 3.960 0.000 0.000 0.256 57 G HA3 -0.214 3.747 3.960 0.000 0.000 0.256 57 G C 0.100 175.051 174.900 0.084 0.000 0.977 57 G CA -0.030 45.110 45.100 0.067 0.000 0.652 57 G HN 0.805 nan 8.290 nan 0.000 0.531 58 V N 1.465 121.444 119.914 0.108 0.000 2.483 58 V HA 0.530 4.650 4.120 0.000 0.000 0.295 58 V C -1.564 174.563 176.094 0.054 0.000 1.035 58 V CA -1.753 60.634 62.300 0.145 0.000 0.896 58 V CB 1.656 33.630 31.823 0.252 0.000 0.986 58 V HN 0.100 nan 8.190 nan 0.000 0.447 59 P HA 0.050 nan 4.420 nan 0.000 0.263 59 P C 0.576 177.734 177.300 -0.237 0.000 1.175 59 P CA 0.425 63.369 63.100 -0.260 0.000 0.761 59 P CB 0.460 31.775 31.700 -0.642 0.000 0.794 60 S N 2.087 117.688 115.700 -0.164 0.000 2.607 60 S HA -0.015 4.455 4.470 0.000 0.000 0.224 60 S C 1.465 175.973 174.600 -0.153 0.000 0.969 60 S CA 0.362 58.496 58.200 -0.110 0.000 0.927 60 S CB -0.345 62.812 63.200 -0.071 0.000 0.772 60 S HN 0.413 nan 8.310 nan 0.000 0.533 61 R N 0.246 120.580 120.500 -0.276 0.000 2.237 61 R HA 0.030 4.370 4.340 0.000 0.000 0.219 61 R C -0.411 175.796 176.300 -0.154 0.000 1.080 61 R CA 0.631 56.575 56.100 -0.259 0.000 0.995 61 R CB -0.059 30.046 30.300 -0.324 0.000 0.875 61 R HN 0.244 nan 8.270 nan 0.000 0.462 62 F N 0.475 120.332 119.950 -0.155 0.000 2.404 62 F HA 0.308 4.835 4.527 0.000 0.000 0.339 62 F C 0.627 176.245 175.800 -0.303 0.000 1.105 62 F CA -1.634 56.185 58.000 -0.303 0.000 1.087 62 F CB 1.509 40.478 39.000 -0.052 0.000 1.143 62 F HN -0.160 nan 8.300 nan 0.000 0.491 63 S N 0.783 116.287 115.700 -0.327 0.000 2.556 63 S HA 0.922 5.392 4.470 0.000 0.000 0.271 63 S C -0.744 173.667 174.600 -0.315 0.000 1.135 63 S CA -0.781 57.289 58.200 -0.215 0.000 0.858 63 S CB 1.849 64.961 63.200 -0.146 0.000 1.114 63 S HN 0.928 nan 8.310 nan 0.000 0.468 64 G N -0.131 108.627 108.800 -0.070 0.000 2.533 64 G HA2 0.743 4.703 3.960 0.000 0.000 0.304 64 G HA3 0.743 4.703 3.960 0.000 0.000 0.304 64 G C -1.211 173.765 174.900 0.127 0.000 1.263 64 G CA -0.779 44.357 45.100 0.060 0.000 0.964 64 G HN 0.972 nan 8.290 nan 0.000 0.479 65 S N -1.312 114.515 115.700 0.213 0.000 2.570 65 S HA 0.901 5.371 4.470 0.000 0.000 0.270 65 S C -0.236 174.518 174.600 0.257 0.000 1.149 65 S CA 0.522 58.824 58.200 0.168 0.000 0.837 65 S CB 1.540 64.778 63.200 0.064 0.000 1.124 65 S HN 2.477 nan 8.310 nan 0.000 0.465 66 G N 1.077 109.955 108.800 0.131 0.000 2.375 66 G HA2 0.378 4.338 3.960 0.000 0.000 0.663 66 G HA3 0.378 4.338 3.960 0.000 0.000 0.663 66 G C -1.021 173.822 174.900 -0.094 0.000 1.391 66 G CA -0.042 44.996 45.100 -0.104 0.000 0.949 66 G HN 1.196 nan 8.290 nan 0.000 0.646 67 S N -0.220 115.263 115.700 -0.361 0.000 2.563 67 S HA 0.862 5.332 4.470 0.000 0.000 0.279 67 S C 0.690 175.128 174.600 -0.269 0.000 1.155 67 S CA 1.403 59.508 58.200 -0.158 0.000 0.928 67 S CB 0.918 64.078 63.200 -0.066 0.000 1.107 67 S HN 2.918 nan 8.310 nan 0.000 0.462 68 G N 3.089 111.826 108.800 -0.105 0.000 2.938 68 G HA2 -0.208 3.752 3.960 0.000 0.000 0.234 68 G HA3 -0.208 3.752 3.960 0.000 0.000 0.234 68 G C 0.768 175.659 174.900 -0.015 0.000 1.707 68 G CA 1.022 46.081 45.100 -0.068 0.000 1.299 68 G HN 1.722 nan 8.290 nan 0.000 0.515 69 T N -1.555 112.906 114.554 -0.156 0.000 2.958 69 T HA 0.470 4.821 4.350 0.000 0.000 0.256 69 T C 0.170 174.811 174.700 -0.098 0.000 0.983 69 T CA 1.041 63.139 62.100 -0.003 0.000 0.924 69 T CB 0.840 69.716 68.868 0.014 0.000 1.136 69 T HN 0.465 nan 8.240 nan 0.000 0.506 70 E N 1.181 121.100 120.200 -0.468 0.000 2.165 70 E HA 0.623 4.973 4.350 0.000 0.000 0.266 70 E C -1.519 174.747 176.600 -0.556 0.000 0.889 70 E CA -0.544 55.679 56.400 -0.296 0.000 0.756 70 E CB 1.662 31.260 29.700 -0.171 0.000 1.131 70 E HN 0.400 nan 8.360 nan 0.000 0.411 71 F N 0.053 120.085 119.950 0.137 0.000 2.603 71 F HA 0.508 5.035 4.527 0.000 0.000 0.317 71 F C 0.380 176.382 175.800 0.336 0.000 1.066 71 F CA -0.706 57.437 58.000 0.237 0.000 0.941 71 F CB 2.371 41.534 39.000 0.272 0.000 1.291 71 F HN 0.010 nan 8.300 nan 0.000 0.472 72 T N 1.786 116.641 114.554 0.501 0.000 2.912 72 T HA 0.518 4.868 4.350 0.000 0.000 0.299 72 T C -1.974 172.754 174.700 0.047 0.000 1.052 72 T CA -0.569 61.674 62.100 0.239 0.000 0.996 72 T CB 1.634 70.555 68.868 0.088 0.000 1.070 72 T HN 0.431 nan 8.240 nan 0.000 0.465 73 F N 1.894 121.536 119.950 -0.513 0.000 2.547 73 F HA 0.675 5.202 4.527 0.000 0.000 0.316 73 F C -0.684 174.801 175.800 -0.526 0.000 1.121 73 F CA -0.221 57.247 58.000 -0.886 0.000 0.911 73 F CB 1.862 39.696 39.000 -1.943 0.000 1.179 73 F HN 0.467 nan 8.300 nan 0.000 0.443 74 T N 7.006 120.962 114.554 -0.997 0.000 2.861 74 T HA 0.571 4.921 4.350 0.000 0.000 0.287 74 T C -0.670 173.585 174.700 -0.742 0.000 1.003 74 T CA -0.483 61.234 62.100 -0.639 0.000 0.977 74 T CB 1.552 70.205 68.868 -0.357 0.000 0.996 74 T HN 0.424 nan 8.240 nan 0.000 0.448 75 I N 2.668 122.990 120.570 -0.414 0.000 2.339 75 I HA 0.198 4.368 4.170 0.000 0.000 0.290 75 I C 1.609 177.660 176.117 -0.111 0.000 0.994 75 I CA -0.497 60.713 61.300 -0.150 0.000 1.191 75 I CB 1.851 39.843 38.000 -0.013 0.000 1.343 75 I HN 0.811 nan 8.210 nan 0.000 0.458 76 S N 3.113 118.756 115.700 -0.096 0.000 2.383 76 S HA -0.068 4.402 4.470 0.000 0.000 0.227 76 S C 0.871 175.432 174.600 -0.064 0.000 1.026 76 S CA 0.474 58.620 58.200 -0.090 0.000 0.981 76 S CB 0.064 63.209 63.200 -0.092 0.000 0.818 76 S HN 0.606 nan 8.310 nan 0.000 0.472 77 S N 0.327 115.997 115.700 -0.050 0.000 2.680 77 S HA 0.489 4.959 4.470 0.000 0.000 0.262 77 S C -1.049 173.544 174.600 -0.011 0.000 1.138 77 S CA -0.869 57.311 58.200 -0.033 0.000 1.072 77 S CB 0.758 63.934 63.200 -0.040 0.000 1.097 77 S HN 0.414 nan 8.310 nan 0.000 0.468 78 L N 4.786 126.012 121.223 0.005 0.000 2.453 78 L HA 0.461 4.801 4.340 0.000 0.000 0.272 78 L C -0.052 176.841 176.870 0.038 0.000 1.182 78 L CA 1.223 56.085 54.840 0.038 0.000 0.858 78 L CB 0.621 42.699 42.059 0.032 0.000 1.120 78 L HN 0.778 nan 8.230 nan 0.000 0.474 79 Q N 5.139 124.978 119.800 0.065 0.000 2.423 79 Q HA 0.375 4.715 4.340 0.000 0.000 0.278 79 Q C -1.962 174.084 176.000 0.076 0.000 1.097 79 Q CA -1.666 54.169 55.803 0.053 0.000 0.809 79 Q CB 1.825 30.582 28.738 0.033 0.000 1.391 79 Q HN 0.375 nan 8.270 nan 0.000 0.428 80 P HA -0.267 nan 4.420 nan 0.000 0.216 80 P C 0.812 178.161 177.300 0.082 0.000 1.150 80 P CA 1.439 64.576 63.100 0.062 0.000 0.843 80 P CB 0.215 31.942 31.700 0.045 0.000 0.787 81 E N -0.724 119.529 120.200 0.087 0.000 2.516 81 E HA -0.148 4.202 4.350 0.000 0.000 0.199 81 E C 0.359 177.059 176.600 0.166 0.000 1.069 81 E CA 0.937 57.400 56.400 0.105 0.000 0.876 81 E CB -0.818 28.936 29.700 0.089 0.000 0.843 81 E HN 0.294 nan 8.360 nan 0.000 0.530 82 D N 1.016 121.542 120.400 0.209 0.000 2.340 82 D HA 0.049 4.689 4.640 0.000 0.000 0.220 82 D C 0.535 177.008 176.300 0.289 0.000 1.039 82 D CA -0.072 54.128 54.000 0.333 0.000 0.866 82 D CB 0.015 41.031 40.800 0.361 0.000 0.913 82 D HN 0.190 nan 8.370 nan 0.000 0.523 83 L N 1.094 122.421 121.223 0.173 0.000 2.530 83 L HA 0.292 4.632 4.340 0.000 0.000 0.273 83 L C -0.096 176.819 176.870 0.076 0.000 1.141 83 L CA 0.278 55.194 54.840 0.126 0.000 0.905 83 L CB -0.172 41.936 42.059 0.082 0.000 1.202 83 L HN -0.009 nan 8.230 nan 0.000 0.473 84 A N 2.837 125.686 122.820 0.048 0.000 2.456 84 A HA 0.605 4.926 4.320 0.000 0.000 0.294 84 A C -0.756 176.729 177.584 -0.164 0.000 1.057 84 A CA -0.648 51.316 52.037 -0.121 0.000 0.623 84 A CB 0.873 19.671 19.000 -0.338 0.000 1.338 84 A HN 0.389 nan 8.150 nan 0.000 0.464 85 T N 0.954 115.353 114.554 -0.258 0.000 2.824 85 T HA 0.627 4.977 4.350 0.000 0.000 0.280 85 T C -1.373 173.010 174.700 -0.528 0.000 0.995 85 T CA 0.301 62.250 62.100 -0.253 0.000 1.009 85 T CB 0.366 69.144 68.868 -0.150 0.000 0.955 85 T HN 0.351 nan 8.240 nan 0.000 0.452 86 Y N 2.339 122.459 120.300 -0.301 0.000 2.335 86 Y HA 0.405 4.955 4.550 0.000 0.000 0.338 86 Y C 0.820 176.472 175.900 -0.412 0.000 0.977 86 Y CA -0.846 57.043 58.100 -0.351 0.000 1.114 86 Y CB 1.098 39.309 38.460 -0.414 0.000 1.182 86 Y HN 0.585 nan 8.280 nan 0.000 0.463 87 H N 1.957 120.794 119.070 -0.388 0.000 2.572 87 H HA 0.459 5.016 4.556 0.000 0.000 0.359 87 H C -0.654 174.384 175.328 -0.483 0.000 1.134 87 H CA -0.939 54.804 56.048 -0.509 0.000 1.187 87 H CB 1.793 30.896 29.762 -1.099 0.000 1.597 87 H HN 0.865 nan 8.280 nan 0.000 0.524 88 c N 2.243 120.644 118.600 -0.332 0.000 2.365 88 c HA 0.711 5.281 4.570 0.000 0.000 0.349 88 c C 0.025 174.026 174.090 -0.148 0.000 1.191 88 c CA -0.695 55.274 56.329 -0.600 0.000 2.114 88 c CB 0.847 42.736 42.510 -1.035 0.000 2.367 88 c HN 0.827 nan 8.230 nan 0.000 0.530 89 Q N 1.574 121.301 119.800 -0.123 0.000 2.263 89 Q HA 0.506 4.846 4.340 0.000 0.000 0.262 89 Q C -0.954 175.065 176.000 0.032 0.000 0.984 89 Q CA -0.032 55.827 55.803 0.094 0.000 0.813 89 Q CB 1.561 30.406 28.738 0.178 0.000 1.299 89 Q HN 0.912 nan 8.270 nan 0.000 0.428 90 Q N 2.144 121.969 119.800 0.041 0.000 2.222 90 Q HA 0.511 4.852 4.340 0.000 0.000 0.252 90 Q C -0.953 175.110 176.000 0.105 0.000 0.926 90 Q CA -0.362 55.431 55.803 -0.018 0.000 0.899 90 Q CB 0.931 29.636 28.738 -0.055 0.000 1.250 90 Q HN 0.750 nan 8.270 nan 0.000 0.441 91 Y N -1.150 119.088 120.300 -0.104 0.000 2.750 91 Y HA 0.411 4.961 4.550 0.000 0.000 0.247 91 Y C -0.041 175.783 175.900 -0.126 0.000 1.098 91 Y CA -0.965 56.922 58.100 -0.354 0.000 1.120 91 Y CB -0.160 37.899 38.460 -0.669 0.000 1.210 91 Y HN 0.792 nan 8.280 nan 0.000 0.601 92 D N 1.670 122.019 120.400 -0.084 0.000 2.194 92 D HA -0.068 4.572 4.640 0.000 0.000 0.204 92 D C 0.407 176.774 176.300 0.112 0.000 0.964 92 D CA 1.329 55.338 54.000 0.016 0.000 0.846 92 D CB 0.304 41.187 40.800 0.138 0.000 0.962 92 D HN 0.544 nan 8.370 nan 0.000 0.490 93 N N -0.757 118.073 118.700 0.217 0.000 2.598 93 N HA 0.117 4.857 4.740 0.000 0.000 0.263 93 N C -1.203 174.422 175.510 0.190 0.000 1.254 93 N CA -0.686 52.488 53.050 0.206 0.000 0.863 93 N CB 0.871 39.417 38.487 0.098 0.000 1.586 93 N HN -0.052 nan 8.380 nan 0.000 0.491 94 L N 0.911 122.119 121.223 -0.025 0.000 2.426 94 L HA 0.325 4.665 4.340 0.000 0.000 0.271 94 L C -1.638 175.170 176.870 -0.104 0.000 1.169 94 L CA -1.352 53.333 54.840 -0.258 0.000 0.836 94 L CB 0.148 42.030 42.059 -0.294 0.000 1.112 94 L HN 0.442 nan 8.230 nan 0.000 0.465 95 P HA 0.042 nan 4.420 nan 0.000 0.278 95 P C -1.316 175.986 177.300 0.002 0.000 1.238 95 P CA -0.359 62.651 63.100 -0.149 0.000 0.794 95 P CB 0.433 32.094 31.700 -0.065 0.000 0.955 96 Y N 1.000 121.339 120.300 0.065 0.000 2.616 96 Y HA 0.145 4.695 4.550 0.000 0.000 0.350 96 Y C 1.562 177.548 175.900 0.143 0.000 1.119 96 Y CA -0.402 57.756 58.100 0.098 0.000 1.467 96 Y CB -1.134 37.387 38.460 0.102 0.000 1.287 96 Y HN 0.274 nan 8.280 nan 0.000 0.504 97 T N 0.840 115.541 114.554 0.245 0.000 2.847 97 T HA 0.756 5.106 4.350 0.000 0.000 0.279 97 T C -0.511 174.322 174.700 0.222 0.000 0.984 97 T CA -0.608 61.580 62.100 0.146 0.000 0.988 97 T CB 1.275 70.150 68.868 0.011 0.000 1.040 97 T HN 0.343 nan 8.240 nan 0.000 0.528 98 F N -2.283 117.694 119.950 0.044 0.000 2.668 98 F HA 0.790 5.317 4.527 0.000 0.000 0.309 98 F C -0.023 175.802 175.800 0.041 0.000 1.117 98 F CA -1.519 56.504 58.000 0.038 0.000 0.951 98 F CB 0.781 39.832 39.000 0.086 0.000 1.323 98 F HN 0.900 nan 8.300 nan 0.000 0.451 99 G N 0.159 109.068 108.800 0.183 0.000 2.562 99 G HA2 0.377 4.337 3.960 0.000 0.000 0.275 99 G HA3 0.377 4.337 3.960 0.000 0.000 0.275 99 G C -0.342 174.719 174.900 0.267 0.000 1.196 99 G CA -0.713 44.443 45.100 0.094 0.000 0.908 99 G HN 0.849 nan 8.290 nan 0.000 0.524 100 Q N -0.507 119.373 119.800 0.134 0.000 2.444 100 Q HA 0.300 4.640 4.340 0.000 0.000 0.206 100 Q C 1.126 177.163 176.000 0.062 0.000 0.948 100 Q CA 0.564 56.479 55.803 0.187 0.000 0.946 100 Q CB 0.299 29.083 28.738 0.076 0.000 1.027 100 Q HN 1.023 nan 8.270 nan 0.000 0.513 101 G N 0.195 108.909 108.800 -0.142 0.000 2.663 101 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 101 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 101 G C -0.625 174.149 174.900 -0.210 0.000 1.246 101 G CA -0.852 43.926 45.100 -0.538 0.000 0.795 101 G HN 0.016 nan 8.290 nan 0.000 0.627 102 T N 1.648 116.112 114.554 -0.150 0.000 2.756 102 T HA 0.474 4.825 4.350 0.000 0.000 0.290 102 T C 0.485 175.180 174.700 -0.009 0.000 0.985 102 T CA -0.402 61.683 62.100 -0.025 0.000 0.955 102 T CB 1.269 70.162 68.868 0.041 0.000 0.930 102 T HN 0.666 nan 8.240 nan 0.000 0.451 103 K N 4.352 124.747 120.400 -0.008 0.000 2.310 103 K HA 0.341 4.661 4.320 0.000 0.000 0.290 103 K C -0.593 176.042 176.600 0.058 0.000 1.077 103 K CA -0.454 55.843 56.287 0.016 0.000 0.922 103 K CB 0.350 32.855 32.500 0.008 0.000 1.057 103 K HN 0.526 nan 8.250 nan 0.000 0.479 104 L N 4.976 126.265 121.223 0.110 0.000 2.262 104 L HA 0.273 4.613 4.340 0.000 0.000 0.288 104 L C -0.478 176.449 176.870 0.095 0.000 1.035 104 L CA -0.420 54.493 54.840 0.121 0.000 0.820 104 L CB 0.815 43.004 42.059 0.218 0.000 1.204 104 L HN 0.689 nan 8.230 nan 0.000 0.424 105 E N 5.225 125.463 120.200 0.064 0.000 2.214 105 E HA 0.432 4.782 4.350 0.000 0.000 0.274 105 E C -0.714 175.916 176.600 0.049 0.000 0.977 105 E CA -0.563 55.868 56.400 0.052 0.000 0.827 105 E CB 2.760 32.483 29.700 0.037 0.000 1.130 105 E HN 0.529 nan 8.360 nan 0.000 0.394 106 I N 2.815 123.413 120.570 0.047 0.000 2.354 106 I HA 0.278 4.448 4.170 0.000 0.000 0.286 106 I C 0.097 176.232 176.117 0.031 0.000 1.007 106 I CA -0.258 61.067 61.300 0.042 0.000 1.167 106 I CB 0.810 38.840 38.000 0.050 0.000 1.320 106 I HN 0.468 nan 8.210 nan 0.000 0.458 107 K N 0.000 120.415 120.400 0.025 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.298 56.287 0.019 0.000 0.838 107 K CB 0.000 32.511 32.500 0.018 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543