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 2d7g_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVAHVALPVP LPRTFDYLLP EGMTVKAGCR VRVPFGKQQE RIGIVVSVSD DATA SEQUENCE ASELPLNELK AVVEVLDSEP VFTHSVWRLL LWAADYYHHP IGDVLFHALP DATA SEQUENCE ILLR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.258 177.300 -0.070 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 3 V N 1.203 121.062 119.914 -0.091 0.000 2.928 3 V HA 0.377 4.497 4.120 0.000 0.000 0.307 3 V C 0.383 176.309 176.094 -0.279 0.000 1.105 3 V CA 0.797 62.994 62.300 -0.171 0.000 1.223 3 V CB 0.393 32.106 31.823 -0.183 0.000 0.930 3 V HN 0.560 nan 8.190 nan 0.000 0.499 4 A N 3.924 126.552 122.820 -0.321 0.000 2.499 4 A HA 0.489 4.809 4.320 0.000 0.000 0.280 4 A C -0.412 176.998 177.584 -0.291 0.000 1.135 4 A CA -0.698 51.161 52.037 -0.296 0.000 0.744 4 A CB 0.362 19.284 19.000 -0.129 0.000 1.213 4 A HN 0.888 nan 8.150 nan 0.000 0.434 5 H N 2.292 121.367 119.070 0.008 0.000 3.232 5 H HA 0.195 4.751 4.556 0.000 0.000 0.254 5 H C -0.061 175.273 175.328 0.011 0.000 1.213 5 H CA 0.391 56.446 56.048 0.012 0.000 1.503 5 H CB 0.019 29.789 29.762 0.015 0.000 1.563 5 H HN 0.290 nan 8.280 nan 0.000 0.490 6 V N 2.524 122.484 119.914 0.077 0.000 2.481 6 V HA 0.406 4.526 4.120 0.000 0.000 0.286 6 V C 0.676 176.802 176.094 0.053 0.000 1.042 6 V CA -0.901 61.428 62.300 0.048 0.000 0.928 6 V CB 1.469 33.303 31.823 0.018 0.000 0.986 6 V HN 0.830 nan 8.190 nan 0.000 0.462 7 A N 6.317 129.162 122.820 0.042 0.000 2.260 7 A HA 0.802 5.122 4.320 0.000 0.000 0.314 7 A C -0.655 176.943 177.584 0.023 0.000 1.257 7 A CA -0.388 51.670 52.037 0.036 0.000 0.871 7 A CB 0.261 19.281 19.000 0.034 0.000 1.166 7 A HN 0.792 nan 8.150 nan 0.000 0.522 8 L N 3.368 124.602 121.223 0.019 0.000 2.319 8 L HA 0.562 4.902 4.340 0.000 0.000 0.267 8 L C -1.727 175.147 176.870 0.007 0.000 1.011 8 L CA -1.822 53.024 54.840 0.009 0.000 0.818 8 L CB 2.301 44.363 42.059 0.004 0.000 1.316 8 L HN 0.599 nan 8.230 nan 0.000 0.432 9 P HA 0.168 nan 4.420 nan 0.000 0.232 9 P C -0.528 176.770 177.300 -0.004 0.000 1.814 9 P CA -0.191 62.911 63.100 0.003 0.000 1.085 9 P CB 0.205 31.906 31.700 0.001 0.000 1.901 10 V N 1.491 121.401 119.914 -0.008 0.000 3.264 10 V HA 0.404 4.524 4.120 0.000 0.000 0.304 10 V C -1.098 174.983 176.094 -0.021 0.000 1.086 10 V CA -1.549 60.739 62.300 -0.021 0.000 1.090 10 V CB -0.570 31.232 31.823 -0.036 0.000 1.112 10 V HN 0.286 nan 8.190 nan 0.000 0.472 11 P HA 0.111 nan 4.420 nan 0.000 0.286 11 P C 1.059 178.334 177.300 -0.042 0.000 1.278 11 P CA -0.241 62.840 63.100 -0.032 0.000 0.785 11 P CB 0.700 32.380 31.700 -0.033 0.000 1.269 12 L N -0.744 120.448 121.223 -0.052 0.000 1.937 12 L HA 0.007 4.347 4.340 0.000 0.000 0.213 12 L C -0.725 176.109 176.870 -0.060 0.000 1.077 12 L CA 0.966 55.761 54.840 -0.075 0.000 0.758 12 L CB -2.295 39.714 42.059 -0.084 0.000 0.888 12 L HN 0.393 nan 8.230 nan 0.000 0.433 13 P HA 0.119 nan 4.420 nan 0.000 0.287 13 P C -0.677 176.598 177.300 -0.041 0.000 1.281 13 P CA 0.000 63.083 63.100 -0.028 0.000 0.781 13 P CB 0.862 32.558 31.700 -0.008 0.000 0.903 14 R N 0.852 121.328 120.500 -0.040 0.000 2.721 14 R HA 0.142 4.482 4.340 0.000 0.000 0.296 14 R C 1.051 177.226 176.300 -0.209 0.000 1.174 14 R CA -0.170 55.859 56.100 -0.118 0.000 1.129 14 R CB -0.063 30.195 30.300 -0.069 0.000 1.316 14 R HN 0.478 nan 8.270 nan 0.000 0.571 15 T N 0.040 114.551 114.554 -0.071 0.000 2.791 15 T HA 0.033 4.383 4.350 0.000 0.000 0.323 15 T C -0.299 174.328 174.700 -0.121 0.000 1.082 15 T CA 0.298 62.433 62.100 0.059 0.000 1.084 15 T CB 0.286 69.234 68.868 0.133 0.000 0.992 15 T HN 0.041 nan 8.240 nan 0.000 0.547 16 F N 2.551 122.613 119.950 0.187 0.000 2.426 16 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 16 F C 0.502 176.423 175.800 0.202 0.000 1.124 16 F CA -1.264 56.842 58.000 0.177 0.000 1.008 16 F CB 1.190 40.359 39.000 0.281 0.000 1.139 16 F HN 0.455 nan 8.300 nan 0.000 0.452 17 D N 3.206 123.696 120.400 0.150 0.000 2.351 17 D HA 0.150 4.790 4.640 0.000 0.000 0.251 17 D C -0.767 175.502 176.300 -0.051 0.000 1.137 17 D CA 0.442 54.507 54.000 0.108 0.000 0.879 17 D CB 0.927 41.745 40.800 0.029 0.000 1.181 17 D HN 0.357 nan 8.370 nan 0.000 0.448 18 Y N 0.312 120.678 120.300 0.110 0.000 2.545 18 Y HA 0.355 4.905 4.550 0.000 0.000 0.348 18 Y C -0.186 175.754 175.900 0.067 0.000 1.002 18 Y CA -1.209 56.946 58.100 0.092 0.000 1.039 18 Y CB 1.660 40.180 38.460 0.099 0.000 1.271 18 Y HN 0.184 nan 8.280 nan 0.000 0.467 19 L N 2.969 124.308 121.223 0.192 0.000 2.289 19 L HA 0.539 4.879 4.340 0.000 0.000 0.285 19 L C -1.375 175.569 176.870 0.123 0.000 1.049 19 L CA -0.461 54.452 54.840 0.122 0.000 0.804 19 L CB 0.577 42.682 42.059 0.076 0.000 1.195 19 L HN 0.444 nan 8.230 nan 0.000 0.428 20 L N 7.331 128.609 121.223 0.093 0.000 2.305 20 L HA 0.501 4.841 4.340 0.000 0.000 0.281 20 L C -1.692 175.211 176.870 0.055 0.000 1.085 20 L CA -1.119 53.764 54.840 0.073 0.000 0.813 20 L CB -0.047 42.047 42.059 0.058 0.000 1.157 20 L HN 0.556 nan 8.230 nan 0.000 0.436 21 P HA 0.073 nan 4.420 nan 0.000 0.291 21 P C -0.668 176.650 177.300 0.030 0.000 1.287 21 P CA -0.522 62.600 63.100 0.038 0.000 0.767 21 P CB 0.410 32.131 31.700 0.034 0.000 1.290 22 E N -1.091 119.123 120.200 0.024 0.000 2.214 22 E HA 0.435 4.785 4.350 0.000 0.000 0.274 22 E C 0.031 176.641 176.600 0.017 0.000 0.977 22 E CA -0.348 56.064 56.400 0.020 0.000 0.827 22 E CB 0.277 29.987 29.700 0.017 0.000 1.130 22 E HN 0.647 nan 8.360 nan 0.000 0.394 23 G N 3.774 112.583 108.800 0.015 0.000 2.256 23 G HA2 -0.267 3.693 3.960 0.000 0.000 0.272 23 G HA3 -0.267 3.693 3.960 0.000 0.000 0.272 23 G C -0.221 174.686 174.900 0.011 0.000 1.076 23 G CA 0.687 45.794 45.100 0.011 0.000 0.882 23 G HN 0.442 nan 8.290 nan 0.000 0.497 24 M N 1.191 120.800 119.600 0.014 0.000 2.210 24 M HA 0.429 4.909 4.480 0.000 0.000 0.235 24 M C -0.427 175.882 176.300 0.015 0.000 0.974 24 M CA -0.360 54.948 55.300 0.013 0.000 1.043 24 M CB 1.402 34.012 32.600 0.017 0.000 2.331 24 M HN 0.235 nan 8.290 nan 0.000 0.452 25 T N 3.478 118.037 114.554 0.009 0.000 2.902 25 T HA 0.810 5.160 4.350 0.000 0.000 0.283 25 T C -0.988 173.713 174.700 0.003 0.000 1.009 25 T CA -0.438 61.667 62.100 0.008 0.000 1.051 25 T CB 1.018 69.889 68.868 0.005 0.000 0.999 25 T HN 0.617 nan 8.240 nan 0.000 0.474 26 V N 2.043 121.959 119.914 0.004 0.000 2.760 26 V HA 0.697 4.817 4.120 0.000 0.000 0.309 26 V C -0.765 175.320 176.094 -0.015 0.000 1.077 26 V CA -1.207 61.089 62.300 -0.006 0.000 0.910 26 V CB 1.697 33.521 31.823 0.002 0.000 1.008 26 V HN 0.872 nan 8.190 nan 0.000 0.424 27 K N 2.761 123.138 120.400 -0.039 0.000 2.143 27 K HA 0.754 5.074 4.320 0.000 0.000 0.272 27 K C 0.292 176.829 176.600 -0.106 0.000 1.001 27 K CA -0.188 56.062 56.287 -0.061 0.000 0.915 27 K CB 1.916 34.371 32.500 -0.074 0.000 1.047 27 K HN 1.116 nan 8.250 nan 0.000 0.458 28 A N 1.751 124.505 122.820 -0.110 0.000 2.513 28 A HA 0.322 4.642 4.320 0.000 0.000 0.274 28 A C 1.044 178.320 177.584 -0.513 0.000 1.115 28 A CA 1.032 52.970 52.037 -0.165 0.000 0.792 28 A CB -1.054 17.922 19.000 -0.040 0.000 1.053 28 A HN 0.967 nan 8.150 nan 0.000 0.515 29 G N 0.995 109.465 108.800 -0.550 0.000 2.370 29 G HA2 -0.095 3.865 3.960 0.000 0.000 0.174 29 G HA3 -0.095 3.865 3.960 0.000 0.000 0.174 29 G C 0.107 174.861 174.900 -0.243 0.000 1.002 29 G CA -0.060 44.537 45.100 -0.838 0.000 0.730 29 G HN 0.926 nan 8.290 nan 0.000 0.497 30 C N 0.985 120.202 119.300 -0.139 0.000 2.351 30 C HA 0.815 5.275 4.460 0.000 0.000 0.359 30 C C 0.927 175.917 174.990 -0.000 0.000 1.193 30 C CA -0.743 58.242 59.018 -0.054 0.000 2.270 30 C CB 0.879 28.587 27.740 -0.054 0.000 2.369 30 C HN 0.530 nan 8.230 nan 0.000 0.553 31 R N 0.821 121.324 120.500 0.004 0.000 2.459 31 R HA 0.666 5.006 4.340 0.000 0.000 0.281 31 R C -0.428 175.886 176.300 0.023 0.000 1.050 31 R CA -0.195 55.927 56.100 0.036 0.000 1.055 31 R CB 0.837 31.152 30.300 0.025 0.000 1.045 31 R HN 0.694 nan 8.270 nan 0.000 0.495 32 V N -1.232 118.700 119.914 0.030 0.000 3.114 32 V HA 0.589 4.709 4.120 0.000 0.000 0.308 32 V C -0.802 175.269 176.094 -0.039 0.000 1.168 32 V CA -1.225 61.066 62.300 -0.015 0.000 1.015 32 V CB 2.172 33.968 31.823 -0.044 0.000 1.050 32 V HN 0.725 nan 8.190 nan 0.000 0.433 33 R N 1.452 121.922 120.500 -0.051 0.000 2.265 33 R HA 0.820 5.160 4.340 0.000 0.000 0.319 33 R C -0.811 175.427 176.300 -0.105 0.000 1.006 33 R CA -0.215 55.850 56.100 -0.059 0.000 0.880 33 R CB 1.640 31.925 30.300 -0.026 0.000 1.077 33 R HN 1.242 nan 8.270 nan 0.000 0.454 34 V N 1.746 121.576 119.914 -0.140 0.000 3.007 34 V HA 0.672 4.792 4.120 0.000 0.000 0.311 34 V C -2.850 173.273 176.094 0.048 0.000 1.120 34 V CA -2.861 59.336 62.300 -0.172 0.000 0.980 34 V CB 2.170 33.529 31.823 -0.773 0.000 1.033 34 V HN 0.656 nan 8.190 nan 0.000 0.429 35 P HA 0.499 nan 4.420 nan 0.000 0.280 35 P C -1.462 176.040 177.300 0.336 0.000 1.244 35 P CA 0.198 63.435 63.100 0.227 0.000 0.784 35 P CB 0.364 32.176 31.700 0.186 0.000 0.913 36 F N 1.625 121.607 119.950 0.054 0.000 2.599 36 F HA 0.567 5.094 4.527 0.000 0.000 0.311 36 F C 1.224 177.025 175.800 0.001 0.000 1.076 36 F CA 0.711 58.721 58.000 0.018 0.000 0.937 36 F CB 1.758 40.736 39.000 -0.037 0.000 1.282 36 F HN 0.604 nan 8.300 nan 0.000 0.460 37 G N 3.844 112.379 108.800 -0.442 0.000 4.430 37 G HA2 -0.361 3.599 3.960 0.000 0.000 0.332 37 G HA3 -0.361 3.599 3.960 0.000 0.000 0.332 37 G C 0.847 175.678 174.900 -0.116 0.000 1.338 37 G CA 1.100 46.064 45.100 -0.226 0.000 1.024 37 G HN 0.713 nan 8.290 nan 0.000 0.750 38 K N -1.788 118.593 120.400 -0.032 0.000 3.080 38 K HA 0.175 4.495 4.320 0.000 0.000 0.200 38 K C 0.653 177.261 176.600 0.013 0.000 1.741 38 K CA 0.394 56.672 56.287 -0.016 0.000 1.386 38 K CB 0.903 33.394 32.500 -0.016 0.000 2.059 38 K HN 0.378 nan 8.250 nan 0.000 0.612 39 Q N 1.590 121.405 119.800 0.024 0.000 2.506 39 Q HA 0.276 4.616 4.340 0.000 0.000 0.380 39 Q C -1.234 174.792 176.000 0.043 0.000 0.867 39 Q CA -0.096 55.726 55.803 0.031 0.000 1.093 39 Q CB 1.698 30.448 28.738 0.021 0.000 1.388 39 Q HN 0.132 nan 8.270 nan 0.000 0.400 40 Q N 0.304 120.144 119.800 0.067 0.000 2.389 40 Q HA 0.399 4.739 4.340 0.000 0.000 0.277 40 Q C -0.825 175.229 176.000 0.091 0.000 1.082 40 Q CA -0.816 55.033 55.803 0.077 0.000 0.810 40 Q CB 2.548 31.350 28.738 0.106 0.000 1.374 40 Q HN 0.149 nan 8.270 nan 0.000 0.422 41 E N 1.513 121.742 120.200 0.049 0.000 2.222 41 E HA 0.618 4.968 4.350 0.000 0.000 0.267 41 E C -0.869 175.717 176.600 -0.024 0.000 0.963 41 E CA -0.633 55.782 56.400 0.026 0.000 0.837 41 E CB 2.599 32.303 29.700 0.006 0.000 1.183 41 E HN 0.440 nan 8.360 nan 0.000 0.403 42 R N 1.251 121.713 120.500 -0.064 0.000 2.594 42 R HA 0.298 4.638 4.340 0.000 0.000 0.265 42 R C -1.283 174.929 176.300 -0.147 0.000 1.070 42 R CA -0.580 55.424 56.100 -0.161 0.000 0.909 42 R CB 0.896 31.011 30.300 -0.308 0.000 1.243 42 R HN 0.347 nan 8.270 nan 0.000 0.455 43 I N 3.336 123.822 120.570 -0.140 0.000 2.371 43 I HA 0.449 4.619 4.170 0.000 0.000 0.290 43 I C 0.869 176.978 176.117 -0.013 0.000 1.028 43 I CA -0.055 61.227 61.300 -0.030 0.000 1.345 43 I CB 0.549 38.597 38.000 0.081 0.000 1.407 43 I HN 0.804 nan 8.210 nan 0.000 0.501 44 G N 6.332 115.193 108.800 0.103 0.000 2.816 44 G HA2 0.822 4.782 3.960 0.000 0.000 0.288 44 G HA3 0.822 4.782 3.960 0.000 0.000 0.288 44 G C -1.053 174.057 174.900 0.350 0.000 1.334 44 G CA -0.608 44.630 45.100 0.231 0.000 0.978 44 G HN 0.428 nan 8.290 nan 0.000 0.493 45 I N 0.289 121.075 120.570 0.361 0.000 2.545 45 I HA 0.263 4.433 4.170 0.000 0.000 0.292 45 I C -0.325 175.911 176.117 0.198 0.000 1.040 45 I CA -1.018 60.416 61.300 0.223 0.000 1.068 45 I CB 2.453 40.563 38.000 0.183 0.000 1.251 45 I HN 0.071 nan 8.210 nan 0.000 0.424 46 V N 6.961 126.949 119.914 0.123 0.000 2.446 46 V HA 0.021 4.141 4.120 0.000 0.000 0.276 46 V C 0.969 177.168 176.094 0.176 0.000 1.030 46 V CA 0.019 62.390 62.300 0.119 0.000 1.033 46 V CB 1.124 32.977 31.823 0.049 0.000 0.993 46 V HN 0.627 nan 8.190 nan 0.000 0.477 47 V N 3.581 123.643 119.914 0.247 0.000 2.685 47 V HA 0.083 4.203 4.120 0.000 0.000 0.244 47 V C 0.896 177.165 176.094 0.292 0.000 1.054 47 V CA 1.377 63.892 62.300 0.359 0.000 1.076 47 V CB 0.263 32.239 31.823 0.255 0.000 0.725 47 V HN 0.982 nan 8.190 nan 0.000 0.467 48 S N -1.617 114.193 115.700 0.184 0.000 2.643 48 S HA 0.748 5.218 4.470 0.000 0.000 0.270 48 S C -1.291 173.372 174.600 0.104 0.000 1.166 48 S CA -0.660 57.623 58.200 0.138 0.000 0.815 48 S CB 2.581 65.856 63.200 0.124 0.000 1.139 48 S HN -0.035 nan 8.310 nan 0.000 0.472 49 V N 1.837 121.800 119.914 0.082 0.000 2.624 49 V HA 0.710 4.830 4.120 0.000 0.000 0.294 49 V C -0.208 175.920 176.094 0.057 0.000 1.077 49 V CA -0.107 62.234 62.300 0.069 0.000 0.905 49 V CB 0.961 32.816 31.823 0.054 0.000 1.025 49 V HN 1.260 nan 8.190 nan 0.000 0.440 50 S N 1.664 117.397 115.700 0.055 0.000 2.806 50 S HA 0.572 5.042 4.470 0.000 0.000 0.315 50 S C 0.149 174.773 174.600 0.039 0.000 1.127 50 S CA -0.500 57.726 58.200 0.044 0.000 0.918 50 S CB 2.582 65.806 63.200 0.040 0.000 1.240 50 S HN 0.557 nan 8.310 nan 0.000 0.552 51 D N -0.068 120.351 120.400 0.031 0.000 2.379 51 D HA 0.394 5.034 4.640 0.000 0.000 0.208 51 D C 0.542 176.856 176.300 0.024 0.000 1.065 51 D CA 0.203 54.219 54.000 0.027 0.000 0.848 51 D CB 0.713 41.527 40.800 0.022 0.000 0.949 51 D HN 0.687 nan 8.370 nan 0.000 0.509 52 A N -0.391 122.444 122.820 0.024 0.000 2.282 52 A HA 0.701 5.021 4.320 0.000 0.000 0.324 52 A C -0.445 177.150 177.584 0.019 0.000 1.119 52 A CA -0.478 51.570 52.037 0.018 0.000 0.880 52 A CB 1.840 20.849 19.000 0.014 0.000 1.294 52 A HN -0.001 nan 8.150 nan 0.000 0.493 53 S N -1.486 114.221 115.700 0.011 0.000 2.560 53 S HA 0.318 4.788 4.470 0.000 0.000 0.283 53 S C 0.288 174.885 174.600 -0.004 0.000 1.141 53 S CA 0.056 58.260 58.200 0.007 0.000 0.902 53 S CB 1.464 64.669 63.200 0.009 0.000 1.104 53 S HN 0.874 nan 8.310 nan 0.000 0.454 54 E N 2.931 123.123 120.200 -0.012 0.000 2.187 54 E HA -0.068 4.282 4.350 0.000 0.000 0.199 54 E C 0.154 176.743 176.600 -0.020 0.000 1.004 54 E CA 1.829 58.217 56.400 -0.019 0.000 0.813 54 E CB -0.076 29.605 29.700 -0.032 0.000 0.736 54 E HN 0.521 nan 8.360 nan 0.000 0.468 55 L N 0.110 121.320 121.223 -0.021 0.000 2.332 55 L HA 0.431 4.771 4.340 0.000 0.000 0.269 55 L C -2.182 174.679 176.870 -0.015 0.000 1.016 55 L CA -2.435 52.392 54.840 -0.022 0.000 0.809 55 L CB 1.047 43.088 42.059 -0.031 0.000 1.280 55 L HN -0.162 nan 8.230 nan 0.000 0.447 56 P HA 0.048 nan 4.420 nan 0.000 0.263 56 P C 0.419 177.714 177.300 -0.007 0.000 1.195 56 P CA -0.196 62.898 63.100 -0.009 0.000 0.762 56 P CB 0.367 32.062 31.700 -0.010 0.000 0.799 57 L N 2.842 124.064 121.223 -0.001 0.000 2.551 57 L HA -0.159 4.181 4.340 0.000 0.000 0.230 57 L C 1.869 178.741 176.870 0.003 0.000 1.163 57 L CA 1.439 56.281 54.840 0.004 0.000 0.826 57 L CB -1.090 40.975 42.059 0.010 0.000 0.943 57 L HN 0.491 nan 8.230 nan 0.000 0.452 58 N N -1.095 117.605 118.700 -0.001 0.000 2.280 58 N HA -0.073 4.667 4.740 0.000 0.000 0.192 58 N C 0.817 176.323 175.510 -0.006 0.000 1.109 58 N CA 0.330 53.380 53.050 -0.001 0.000 0.855 58 N CB 0.154 38.640 38.487 -0.000 0.000 0.974 58 N HN 0.456 nan 8.380 nan 0.000 0.482 59 E N 0.409 120.601 120.200 -0.013 0.000 2.583 59 E HA 0.274 4.624 4.350 0.000 0.000 0.213 59 E C -0.351 176.227 176.600 -0.037 0.000 0.989 59 E CA -0.172 56.215 56.400 -0.023 0.000 0.991 59 E CB 0.820 30.504 29.700 -0.026 0.000 1.040 59 E HN 0.284 nan 8.360 nan 0.000 0.481 60 L N 2.464 123.668 121.223 -0.032 0.000 2.265 60 L HA 0.327 4.667 4.340 0.000 0.000 0.289 60 L C 0.354 177.208 176.870 -0.027 0.000 1.033 60 L CA -0.702 54.104 54.840 -0.057 0.000 0.814 60 L CB 0.925 42.959 42.059 -0.041 0.000 1.203 60 L HN -0.147 nan 8.230 nan 0.000 0.423 61 K N 2.136 122.507 120.400 -0.049 0.000 2.397 61 K HA 0.331 4.651 4.320 0.000 0.000 0.265 61 K C 0.065 176.747 176.600 0.136 0.000 0.982 61 K CA -0.225 56.086 56.287 0.041 0.000 0.931 61 K CB 0.571 33.108 32.500 0.062 0.000 0.943 61 K HN 0.667 nan 8.250 nan 0.000 0.501 62 A N 1.841 124.750 122.820 0.148 0.000 2.312 62 A HA 0.324 4.644 4.320 0.000 0.000 0.326 62 A C -0.097 177.594 177.584 0.178 0.000 1.172 62 A CA -0.817 51.314 52.037 0.157 0.000 0.821 62 A CB 0.799 19.854 19.000 0.092 0.000 1.166 62 A HN 0.440 nan 8.150 nan 0.000 0.493 63 V N 2.863 122.872 119.914 0.160 0.000 2.814 63 V HA -0.053 4.067 4.120 0.000 0.000 0.307 63 V C 1.448 177.570 176.094 0.047 0.000 1.089 63 V CA 0.579 62.920 62.300 0.069 0.000 1.212 63 V CB 0.949 32.793 31.823 0.035 0.000 0.912 63 V HN 0.716 nan 8.190 nan 0.000 0.497 64 V N 2.403 122.329 119.914 0.020 0.000 2.685 64 V HA 0.153 4.273 4.120 0.000 0.000 0.244 64 V C 0.522 176.622 176.094 0.010 0.000 1.054 64 V CA 1.234 63.547 62.300 0.021 0.000 1.076 64 V CB 0.069 31.904 31.823 0.019 0.000 0.725 64 V HN 0.998 nan 8.190 nan 0.000 0.467 65 E N -1.076 119.123 120.200 -0.002 0.000 2.380 65 E HA 0.359 4.709 4.350 0.000 0.000 0.281 65 E C -1.549 175.047 176.600 -0.008 0.000 0.999 65 E CA -0.424 55.975 56.400 -0.002 0.000 0.800 65 E CB 2.196 31.895 29.700 -0.002 0.000 1.228 65 E HN -0.138 nan 8.360 nan 0.000 0.436 66 V N 6.714 126.625 119.914 -0.005 0.000 2.304 66 V HA 0.312 4.432 4.120 0.000 0.000 0.269 66 V C 0.365 176.453 176.094 -0.010 0.000 1.036 66 V CA -0.288 62.007 62.300 -0.008 0.000 0.840 66 V CB 0.339 32.158 31.823 -0.006 0.000 1.036 66 V HN 0.872 nan 8.190 nan 0.000 0.466 67 L N 4.878 126.095 121.223 -0.009 0.000 2.622 67 L HA 0.246 4.586 4.340 0.000 0.000 0.233 67 L C 0.135 176.992 176.870 -0.021 0.000 1.156 67 L CA 0.621 55.454 54.840 -0.011 0.000 0.866 67 L CB -0.252 41.804 42.059 -0.004 0.000 0.980 67 L HN 0.614 nan 8.230 nan 0.000 0.448 68 D N -1.752 118.633 120.400 -0.025 0.000 2.896 68 D HA 0.144 4.784 4.640 0.000 0.000 0.241 68 D C 0.620 176.900 176.300 -0.033 0.000 1.188 68 D CA 0.071 54.049 54.000 -0.035 0.000 0.879 68 D CB 2.102 42.873 40.800 -0.048 0.000 1.553 68 D HN -0.123 nan 8.370 nan 0.000 0.515 69 S N 1.659 117.339 115.700 -0.033 0.000 2.371 69 S HA -0.085 4.385 4.470 0.000 0.000 0.224 69 S C 0.633 175.212 174.600 -0.036 0.000 1.029 69 S CA 0.581 58.763 58.200 -0.029 0.000 0.978 69 S CB -0.048 63.137 63.200 -0.026 0.000 0.833 69 S HN 0.665 nan 8.310 nan 0.000 0.466 70 E N 0.368 120.541 120.200 -0.044 0.000 2.390 70 E HA 0.520 4.870 4.350 0.000 0.000 0.277 70 E C -3.404 173.156 176.600 -0.066 0.000 0.939 70 E CA -2.953 53.415 56.400 -0.053 0.000 0.769 70 E CB 0.554 30.228 29.700 -0.044 0.000 1.251 70 E HN -0.138 nan 8.360 nan 0.000 0.450 71 P HA -0.167 nan 4.420 nan 0.000 0.255 71 P C 0.486 177.746 177.300 -0.067 0.000 1.141 71 P CA 0.294 63.338 63.100 -0.093 0.000 0.767 71 P CB 0.474 32.096 31.700 -0.129 0.000 0.726 72 V N 4.552 124.401 119.914 -0.108 0.000 3.510 72 V HA 0.073 4.193 4.120 0.000 0.000 0.270 72 V C 0.026 175.909 176.094 -0.352 0.000 1.201 72 V CA 0.742 62.899 62.300 -0.239 0.000 1.166 72 V CB -0.948 30.667 31.823 -0.346 0.000 0.825 72 V HN 0.251 nan 8.190 nan 0.000 0.484 73 F N 0.292 120.225 119.950 -0.027 0.000 2.469 73 F HA 0.489 5.016 4.527 0.000 0.000 0.332 73 F C 0.915 176.759 175.800 0.073 0.000 1.103 73 F CA -0.693 57.348 58.000 0.068 0.000 0.979 73 F CB 1.581 40.713 39.000 0.220 0.000 1.137 73 F HN -0.230 nan 8.300 nan 0.000 0.463 74 T N 1.020 115.746 114.554 0.287 0.000 2.900 74 T HA -0.057 4.293 4.350 0.000 0.000 0.307 74 T C 1.124 175.993 174.700 0.282 0.000 1.065 74 T CA 0.087 62.317 62.100 0.217 0.000 1.105 74 T CB 0.438 69.408 68.868 0.170 0.000 0.979 74 T HN 0.673 nan 8.240 nan 0.000 0.544 75 H N 1.683 120.839 119.070 0.143 0.000 2.426 75 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 75 H C 1.992 177.434 175.328 0.189 0.000 1.107 75 H CA 2.302 58.444 56.048 0.156 0.000 1.298 75 H CB -0.033 29.782 29.762 0.089 0.000 1.377 75 H HN 0.475 nan 8.280 nan 0.000 0.519 76 S N -0.899 114.878 115.700 0.129 0.000 2.325 76 S HA -0.102 4.368 4.470 0.000 0.000 0.214 76 S C 2.441 177.086 174.600 0.076 0.000 1.031 76 S CA 0.947 59.177 58.200 0.050 0.000 0.972 76 S CB -0.587 62.660 63.200 0.078 0.000 0.908 76 S HN 0.249 nan 8.310 nan 0.000 0.453 77 V N 2.022 122.027 119.914 0.151 0.000 2.250 77 V HA -0.271 3.849 4.120 0.000 0.000 0.250 77 V C 1.965 178.162 176.094 0.171 0.000 1.060 77 V CA 2.053 64.465 62.300 0.187 0.000 1.030 77 V CB -0.879 31.119 31.823 0.290 0.000 0.643 77 V HN 0.654 nan 8.190 nan 0.000 0.445 78 W N 1.217 122.530 121.300 0.022 0.000 2.311 78 W HA -0.294 4.366 4.660 -0.000 0.000 0.326 78 W C 2.826 179.290 176.519 -0.091 0.000 1.239 78 W CA 2.392 59.682 57.345 -0.092 0.000 1.258 78 W CB -0.454 28.975 29.460 -0.051 0.000 1.165 78 W HN 0.147 nan 8.180 nan 0.000 0.466 79 R N 0.620 121.085 120.500 -0.058 0.000 2.133 79 R HA -0.250 4.090 4.340 0.000 0.000 0.247 79 R C 2.541 178.774 176.300 -0.111 0.000 1.151 79 R CA 1.969 57.976 56.100 -0.155 0.000 0.971 79 R CB -0.872 29.331 30.300 -0.162 0.000 0.866 79 R HN 0.361 nan 8.270 nan 0.000 0.447 80 L N 0.541 121.737 121.223 -0.044 0.000 1.973 80 L HA -0.182 4.158 4.340 0.000 0.000 0.208 80 L C 2.426 179.375 176.870 0.132 0.000 1.073 80 L CA 1.275 56.160 54.840 0.075 0.000 0.746 80 L CB -0.356 41.751 42.059 0.079 0.000 0.891 80 L HN 0.302 nan 8.230 nan 0.000 0.433 81 L N -0.636 120.571 121.223 -0.027 0.000 1.997 81 L HA -0.338 4.002 4.340 0.000 0.000 0.216 81 L C 2.624 179.377 176.870 -0.195 0.000 1.074 81 L CA 1.140 55.917 54.840 -0.106 0.000 0.763 81 L CB -0.713 41.189 42.059 -0.261 0.000 0.890 81 L HN 0.358 nan 8.230 nan 0.000 0.434 82 L N -0.908 120.074 121.223 -0.401 0.000 1.990 82 L HA -0.287 4.053 4.340 0.000 0.000 0.213 82 L C 2.387 179.164 176.870 -0.155 0.000 1.072 82 L CA 2.331 56.943 54.840 -0.380 0.000 0.755 82 L CB -1.225 40.529 42.059 -0.508 0.000 0.889 82 L HN 0.525 nan 8.230 nan 0.000 0.432 83 W N 0.720 121.900 121.300 -0.200 0.000 2.311 83 W HA -0.297 4.363 4.660 -0.000 0.000 0.326 83 W C 2.598 179.093 176.519 -0.041 0.000 1.239 83 W CA 2.729 60.000 57.345 -0.124 0.000 1.258 83 W CB -0.671 28.715 29.460 -0.124 0.000 1.165 83 W HN 0.204 nan 8.180 nan 0.000 0.466 84 A N 1.239 123.935 122.820 -0.208 0.000 1.881 84 A HA -0.264 4.056 4.320 0.000 0.000 0.219 84 A C 2.221 179.679 177.584 -0.210 0.000 1.215 84 A CA 3.626 55.457 52.037 -0.343 0.000 0.648 84 A CB -1.840 17.246 19.000 0.142 0.000 0.832 84 A HN 0.768 nan 8.150 nan 0.000 0.455 85 A N -0.461 122.292 122.820 -0.111 0.000 1.892 85 A HA -0.279 4.041 4.320 0.000 0.000 0.218 85 A C 1.908 179.366 177.584 -0.211 0.000 1.188 85 A CA 2.546 54.541 52.037 -0.071 0.000 0.631 85 A CB -0.806 18.143 19.000 -0.084 0.000 0.822 85 A HN 0.641 nan 8.150 nan 0.000 0.447 86 D N -1.891 118.332 120.400 -0.294 0.000 2.077 86 D HA -0.204 4.436 4.640 0.000 0.000 0.193 86 D C 1.853 177.858 176.300 -0.493 0.000 0.989 86 D CA 1.684 55.472 54.000 -0.353 0.000 0.831 86 D CB -0.539 40.108 40.800 -0.255 0.000 0.979 86 D HN 0.425 nan 8.370 nan 0.000 0.449 87 Y N -0.031 119.798 120.300 -0.785 0.000 2.128 87 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 87 Y C 1.515 176.968 175.900 -0.746 0.000 1.154 87 Y CA 1.783 59.347 58.100 -0.893 0.000 1.149 87 Y CB -0.630 36.907 38.460 -1.537 0.000 0.976 87 Y HN 0.130 nan 8.280 nan 0.000 0.505 88 Y N -1.034 118.939 120.300 -0.545 0.000 2.468 88 Y HA 0.167 4.717 4.550 0.000 0.000 0.268 88 Y C 0.006 175.569 175.900 -0.562 0.000 1.177 88 Y CA 0.250 58.027 58.100 -0.539 0.000 1.265 88 Y CB -0.530 37.650 38.460 -0.467 0.000 1.103 88 Y HN 0.165 nan 8.280 nan 0.000 0.522 89 H N 0.115 118.930 119.070 -0.424 0.000 2.750 89 H HA -0.183 4.373 4.556 0.000 0.000 0.327 89 H C -0.892 174.250 175.328 -0.310 0.000 1.199 89 H CA 0.391 56.248 56.048 -0.317 0.000 1.149 89 H CB -1.862 27.748 29.762 -0.253 0.000 1.543 89 H HN 0.370 nan 8.280 nan 0.000 0.427 90 H N -0.649 118.427 119.070 0.009 0.000 2.572 90 H HA 0.321 4.877 4.556 0.000 0.000 0.359 90 H C -2.192 173.134 175.328 -0.004 0.000 1.134 90 H CA -2.576 53.484 56.048 0.021 0.000 1.187 90 H CB 1.472 31.249 29.762 0.025 0.000 1.597 90 H HN 0.100 nan 8.280 nan 0.000 0.524 91 P HA -0.055 nan 4.420 nan 0.000 0.263 91 P C 1.383 178.726 177.300 0.071 0.000 1.195 91 P CA -0.079 63.074 63.100 0.089 0.000 0.762 91 P CB 0.779 32.534 31.700 0.091 0.000 0.799 92 I N 3.891 124.484 120.570 0.039 0.000 2.194 92 I HA -0.200 3.970 4.170 0.000 0.000 0.246 92 I C 1.971 178.121 176.117 0.056 0.000 1.093 92 I CA 2.141 63.444 61.300 0.005 0.000 1.355 92 I CB -1.323 36.665 38.000 -0.020 0.000 1.046 92 I HN 0.469 nan 8.210 nan 0.000 0.413 93 G N 0.072 108.943 108.800 0.119 0.000 2.418 93 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 93 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 93 G C 1.463 176.456 174.900 0.156 0.000 1.158 93 G CA 0.886 46.106 45.100 0.199 0.000 0.771 93 G HN 0.420 nan 8.290 nan 0.000 0.545 94 D N 0.557 120.986 120.400 0.049 0.000 2.106 94 D HA -0.134 4.506 4.640 0.000 0.000 0.191 94 D C 2.685 178.976 176.300 -0.015 0.000 0.997 94 D CA 1.335 55.304 54.000 -0.052 0.000 0.834 94 D CB -0.444 40.365 40.800 0.014 0.000 0.956 94 D HN 0.181 nan 8.370 nan 0.000 0.448 95 V N 1.013 120.957 119.914 0.051 0.000 2.261 95 V HA -0.221 3.899 4.120 0.000 0.000 0.246 95 V C 2.901 179.035 176.094 0.068 0.000 1.047 95 V CA 1.293 63.630 62.300 0.061 0.000 1.015 95 V CB -0.567 31.273 31.823 0.027 0.000 0.642 95 V HN 0.272 nan 8.190 nan 0.000 0.446 96 L N -1.303 119.935 121.223 0.025 0.000 1.989 96 L HA -0.207 4.133 4.340 0.000 0.000 0.211 96 L C 2.472 179.379 176.870 0.061 0.000 1.071 96 L CA 1.965 56.798 54.840 -0.012 0.000 0.749 96 L CB -0.677 41.333 42.059 -0.081 0.000 0.890 96 L HN 0.258 nan 8.230 nan 0.000 0.431 97 F N -1.014 118.980 119.950 0.073 0.000 2.259 97 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 97 F C 2.704 178.556 175.800 0.088 0.000 1.088 97 F CA 1.064 59.098 58.000 0.058 0.000 1.358 97 F CB -0.416 38.549 39.000 -0.059 0.000 1.040 97 F HN 0.126 nan 8.300 nan 0.000 0.505 98 H N -0.722 118.473 119.070 0.207 0.000 2.395 98 H HA 0.092 4.648 4.556 0.000 0.000 0.299 98 H C 2.270 177.656 175.328 0.096 0.000 1.070 98 H CA 1.029 57.148 56.048 0.118 0.000 1.356 98 H CB -0.652 29.147 29.762 0.062 0.000 1.401 98 H HN 0.220 nan 8.280 nan 0.000 0.524 99 A N 0.584 123.549 122.820 0.242 0.000 2.066 99 A HA -0.048 4.272 4.320 0.000 0.000 0.218 99 A C 2.410 180.111 177.584 0.195 0.000 1.157 99 A CA 0.524 52.681 52.037 0.200 0.000 0.670 99 A CB -0.494 18.630 19.000 0.207 0.000 0.804 99 A HN 0.236 nan 8.150 nan 0.000 0.453 100 L N 0.510 121.841 121.223 0.180 0.000 1.961 100 L HA -0.045 4.295 4.340 0.000 0.000 0.210 100 L C -0.709 176.169 176.870 0.013 0.000 1.072 100 L CA 2.410 57.279 54.840 0.047 0.000 0.749 100 L CB -1.255 40.787 42.059 -0.029 0.000 0.889 100 L HN 0.138 nan 8.230 nan 0.000 0.432 101 P HA -0.190 nan 4.420 nan 0.000 0.217 101 P C 1.735 179.051 177.300 0.026 0.000 1.148 101 P CA 1.468 64.590 63.100 0.038 0.000 0.834 101 P CB 0.002 31.743 31.700 0.067 0.000 0.783 102 I N -1.475 119.121 120.570 0.043 0.000 2.162 102 I HA -0.175 3.995 4.170 0.000 0.000 0.238 102 I C 2.319 178.452 176.117 0.026 0.000 1.076 102 I CA 1.363 62.686 61.300 0.037 0.000 1.353 102 I CB -1.303 36.729 38.000 0.054 0.000 1.063 102 I HN -0.150 nan 8.210 nan 0.000 0.408 103 L N -0.523 120.719 121.223 0.032 0.000 2.129 103 L HA -0.241 4.099 4.340 0.000 0.000 0.212 103 L C 2.350 179.206 176.870 -0.024 0.000 1.087 103 L CA 1.396 56.244 54.840 0.014 0.000 0.757 103 L CB -0.671 41.395 42.059 0.010 0.000 0.896 103 L HN 0.285 nan 8.230 nan 0.000 0.434 104 L N -1.443 119.754 121.223 -0.043 0.000 2.145 104 L HA 0.018 4.358 4.340 0.000 0.000 0.201 104 L C 1.877 178.732 176.870 -0.026 0.000 1.075 104 L CA 0.250 55.060 54.840 -0.050 0.000 0.773 104 L CB -0.248 41.768 42.059 -0.072 0.000 0.936 104 L HN 0.153 nan 8.230 nan 0.000 0.451 105 R N 0.000 120.491 120.500 -0.014 0.000 2.786 105 R HA 0.000 4.340 4.340 0.000 0.000 0.208 105 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 105 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535