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 2pxy_1_A DATA FIRST_RESID -1 DATA SEQUENCE SADSVTQTGG QVALSEEDFL TIHcNYSASG YPALFWYVQY PGEGPQFLFR DATA SEQUENCE ASRDKEKGSS RXGFEATYNK EATSFHLQKA SVQESDSAVY YcALSXXXXE DATA SEQUENCE NYNEKITFGA GTKLQVVP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.625 174.600 0.042 0.000 1.055 -1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 -1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 0 A N 0.974 123.820 122.820 0.043 0.000 2.351 0 A HA 0.567 4.889 4.320 0.004 0.000 0.257 0 A C -0.378 177.242 177.584 0.060 0.000 1.087 0 A CA -0.266 51.804 52.037 0.055 0.000 0.798 0 A CB -0.156 18.873 19.000 0.048 0.000 1.033 0 A HN 0.687 nan 8.150 nan 0.000 0.488 1 D N 1.062 121.506 120.400 0.073 0.000 2.506 1 D HA 0.343 4.985 4.640 0.004 0.000 0.234 1 D C 0.488 176.821 176.300 0.055 0.000 1.143 1 D CA 1.371 55.413 54.000 0.069 0.000 0.871 1 D CB 0.484 41.320 40.800 0.060 0.000 1.190 1 D HN 0.661 nan 8.370 nan 0.000 0.459 2 S N -0.261 115.476 115.700 0.061 0.000 2.607 2 S HA 0.713 5.185 4.470 0.004 0.000 0.273 2 S C -1.008 173.631 174.600 0.066 0.000 1.148 2 S CA -0.953 57.280 58.200 0.055 0.000 0.833 2 S CB 1.607 64.838 63.200 0.051 0.000 1.130 2 S HN 0.130 nan 8.310 nan 0.000 0.470 3 V N 1.318 121.266 119.914 0.057 0.000 2.588 3 V HA 0.677 4.799 4.120 0.004 0.000 0.304 3 V C -0.602 175.534 176.094 0.070 0.000 1.042 3 V CA -0.378 61.958 62.300 0.059 0.000 0.877 3 V CB 2.055 33.882 31.823 0.007 0.000 0.996 3 V HN 1.063 nan 8.190 nan 0.000 0.425 4 T N 5.594 120.197 114.554 0.083 0.000 2.786 4 T HA 0.560 4.912 4.350 0.004 0.000 0.283 4 T C -0.586 174.194 174.700 0.133 0.000 0.992 4 T CA -0.574 61.581 62.100 0.093 0.000 0.954 4 T CB 1.096 70.009 68.868 0.075 0.000 0.934 4 T HN 0.826 nan 8.240 nan 0.000 0.440 5 Q N 0.836 120.721 119.800 0.142 0.000 2.413 5 Q HA 0.633 4.975 4.340 0.004 0.000 0.276 5 Q C -0.183 175.925 176.000 0.180 0.000 1.099 5 Q CA -1.221 54.706 55.803 0.206 0.000 0.814 5 Q CB 1.100 29.974 28.738 0.227 0.000 1.379 5 Q HN 0.597 nan 8.270 nan 0.000 0.436 6 T N -0.025 114.660 114.554 0.217 0.000 2.781 6 T HA -0.038 4.314 4.350 0.004 0.000 0.270 6 T C 1.268 176.034 174.700 0.110 0.000 1.022 6 T CA 0.538 62.736 62.100 0.164 0.000 1.144 6 T CB -0.158 68.812 68.868 0.169 0.000 1.039 6 T HN 0.910 nan 8.240 nan 0.000 0.494 7 G N 4.009 112.859 108.800 0.084 0.000 4.063 7 G HA2 -0.034 3.928 3.960 0.004 0.000 0.272 7 G HA3 -0.034 3.928 3.960 0.004 0.000 0.272 7 G C 1.104 176.035 174.900 0.053 0.000 0.852 7 G CA 1.110 46.247 45.100 0.061 0.000 0.711 7 G HN 1.431 nan 8.290 nan 0.000 1.475 8 G N -1.506 107.319 108.800 0.042 0.000 2.621 8 G HA2 0.428 4.390 3.960 0.004 0.000 0.209 8 G HA3 0.428 4.390 3.960 0.004 0.000 0.209 8 G C 0.552 175.470 174.900 0.030 0.000 1.379 8 G CA 0.947 46.067 45.100 0.032 0.000 0.766 8 G HN 0.755 nan 8.290 nan 0.000 0.599 9 Q N 0.195 120.013 119.800 0.029 0.000 2.353 9 Q HA 0.616 4.958 4.340 0.004 0.000 0.268 9 Q C -1.848 174.168 176.000 0.027 0.000 1.045 9 Q CA -0.500 55.319 55.803 0.028 0.000 0.811 9 Q CB 2.773 31.527 28.738 0.025 0.000 1.305 9 Q HN 0.120 nan 8.270 nan 0.000 0.447 10 V N 1.936 121.864 119.914 0.025 0.000 2.656 10 V HA 0.840 4.962 4.120 0.004 0.000 0.307 10 V C -0.912 175.190 176.094 0.014 0.000 1.051 10 V CA -0.693 61.616 62.300 0.016 0.000 0.893 10 V CB 1.729 33.554 31.823 0.003 0.000 0.999 10 V HN 0.868 nan 8.190 nan 0.000 0.426 11 A N 5.661 128.488 122.820 0.011 0.000 2.318 11 A HA 0.931 5.254 4.320 0.004 0.000 0.317 11 A C -1.024 176.563 177.584 0.004 0.000 1.159 11 A CA -0.421 51.623 52.037 0.011 0.000 0.799 11 A CB 0.843 19.852 19.000 0.014 0.000 1.194 11 A HN 0.764 nan 8.150 nan 0.000 0.479 12 L N 1.007 122.231 121.223 0.001 0.000 2.309 12 L HA 0.598 4.941 4.340 0.004 0.000 0.261 12 L C 0.307 177.176 176.870 -0.002 0.000 1.021 12 L CA -0.762 54.074 54.840 -0.006 0.000 0.823 12 L CB 2.392 44.437 42.059 -0.023 0.000 1.366 12 L HN 0.657 nan 8.230 nan 0.000 0.423 13 S N -0.418 115.280 115.700 -0.004 0.000 2.654 13 S HA 0.295 4.767 4.470 0.004 0.000 0.283 13 S C -0.607 173.987 174.600 -0.010 0.000 1.180 13 S CA -0.744 57.454 58.200 -0.003 0.000 1.021 13 S CB 1.324 64.523 63.200 -0.001 0.000 1.018 13 S HN 0.420 nan 8.310 nan 0.000 0.532 14 E N 1.261 121.456 120.200 -0.008 0.000 2.413 14 E HA 0.038 4.390 4.350 0.004 0.000 0.263 14 E C 0.123 176.710 176.600 -0.021 0.000 1.015 14 E CA 0.260 56.650 56.400 -0.016 0.000 0.916 14 E CB 0.189 29.883 29.700 -0.010 0.000 0.947 14 E HN 0.671 nan 8.360 nan 0.000 0.440 15 E N 0.033 120.212 120.200 -0.036 0.000 4.028 15 E HA -0.178 4.174 4.350 0.004 0.000 0.343 15 E C -0.560 176.027 176.600 -0.022 0.000 0.700 15 E CA 0.566 56.945 56.400 -0.034 0.000 1.288 15 E CB -0.511 29.178 29.700 -0.018 0.000 1.677 15 E HN 0.501 nan 8.360 nan 0.000 0.424 16 D N -0.522 119.864 120.400 -0.023 0.000 2.360 16 D HA 0.236 4.878 4.640 0.004 0.000 0.242 16 D C -0.253 176.043 176.300 -0.007 0.000 1.184 16 D CA 0.014 54.017 54.000 0.004 0.000 0.930 16 D CB 0.319 41.117 40.800 -0.002 0.000 1.161 16 D HN -0.061 nan 8.370 nan 0.000 0.447 17 F N 1.102 120.999 119.950 -0.088 0.000 2.384 17 F HA 0.349 4.878 4.527 0.004 0.000 0.338 17 F C -0.483 175.237 175.800 -0.134 0.000 1.103 17 F CA -0.810 57.122 58.000 -0.114 0.000 1.157 17 F CB 0.718 39.659 39.000 -0.099 0.000 1.167 17 F HN 0.084 nan 8.300 nan 0.000 0.529 18 L N 4.942 125.812 121.223 -0.587 0.000 2.317 18 L HA 0.615 4.957 4.340 0.004 0.000 0.281 18 L C -0.920 175.791 176.870 -0.266 0.000 1.024 18 L CA 0.185 54.810 54.840 -0.358 0.000 0.810 18 L CB 1.777 43.574 42.059 -0.437 0.000 1.240 18 L HN 0.646 nan 8.230 nan 0.000 0.427 19 T N 6.375 120.832 114.554 -0.161 0.000 2.991 19 T HA 0.601 4.953 4.350 0.004 0.000 0.303 19 T C -0.750 173.750 174.700 -0.334 0.000 1.015 19 T CA -0.176 61.798 62.100 -0.210 0.000 1.007 19 T CB 0.912 69.682 68.868 -0.164 0.000 1.034 19 T HN 0.441 nan 8.240 nan 0.000 0.446 20 I N 3.913 124.265 120.570 -0.364 0.000 2.439 20 I HA 0.325 4.497 4.170 0.004 0.000 0.285 20 I C -0.040 176.047 176.117 -0.050 0.000 1.021 20 I CA -0.964 60.191 61.300 -0.240 0.000 1.091 20 I CB 1.370 39.207 38.000 -0.273 0.000 1.242 20 I HN 0.543 nan 8.210 nan 0.000 0.439 21 H N 4.029 123.204 119.070 0.176 0.000 2.629 21 H HA 0.285 4.843 4.556 0.004 0.000 0.357 21 H C -0.480 175.166 175.328 0.530 0.000 1.121 21 H CA -0.204 56.035 56.048 0.319 0.000 1.406 21 H CB 2.037 31.830 29.762 0.052 0.000 1.456 21 H HN 0.571 nan 8.280 nan 0.000 0.579 22 c N 4.010 123.106 118.600 0.826 0.000 2.716 22 c HA 0.357 4.930 4.570 0.004 0.000 0.366 22 c C -1.068 173.213 174.090 0.319 0.000 1.073 22 c CA -0.664 55.944 56.329 0.465 0.000 1.260 22 c CB -0.358 42.364 42.510 0.354 0.000 1.755 22 c HN 0.908 nan 8.230 nan 0.000 0.475 23 N N 3.031 121.862 118.700 0.219 0.000 2.272 23 N HA 0.791 5.533 4.740 0.004 0.000 0.305 23 N C -1.391 174.171 175.510 0.086 0.000 1.103 23 N CA -0.489 52.620 53.050 0.098 0.000 0.791 23 N CB 1.573 40.095 38.487 0.060 0.000 1.356 23 N HN 0.744 nan 8.380 nan 0.000 0.486 24 Y N -1.453 118.827 120.300 -0.034 0.000 2.562 24 Y HA 0.775 5.327 4.550 0.004 0.000 0.343 24 Y C -0.489 175.389 175.900 -0.037 0.000 1.025 24 Y CA -1.273 56.794 58.100 -0.055 0.000 1.082 24 Y CB 1.558 39.946 38.460 -0.120 0.000 1.264 24 Y HN 0.328 nan 8.280 nan 0.000 0.478 25 S N 1.983 117.743 115.700 0.099 0.000 2.718 25 S HA 0.846 5.318 4.470 0.004 0.000 0.294 25 S C -1.176 173.509 174.600 0.142 0.000 1.157 25 S CA -0.096 58.129 58.200 0.042 0.000 1.121 25 S CB -0.415 62.796 63.200 0.020 0.000 1.015 25 S HN 1.198 nan 8.310 nan 0.000 0.479 26 A N 3.141 126.081 122.820 0.200 0.000 2.435 26 A HA 0.739 5.061 4.320 0.004 0.000 0.304 26 A C 0.639 178.303 177.584 0.132 0.000 1.064 26 A CA -0.633 51.505 52.037 0.169 0.000 0.727 26 A CB 1.505 20.611 19.000 0.178 0.000 1.284 26 A HN 0.650 nan 8.150 nan 0.000 0.415 27 S N 0.489 116.271 115.700 0.137 0.000 2.501 27 S HA 0.206 4.678 4.470 0.004 0.000 0.220 27 S C 1.195 175.908 174.600 0.189 0.000 0.997 27 S CA 0.881 59.173 58.200 0.153 0.000 0.919 27 S CB 0.167 63.471 63.200 0.174 0.000 0.778 27 S HN 1.068 nan 8.310 nan 0.000 0.523 28 G N -0.517 108.385 108.800 0.171 0.000 3.310 28 G HA2 0.467 4.429 3.960 0.004 0.000 0.176 28 G HA3 0.467 4.429 3.960 0.004 0.000 0.176 28 G C -1.095 173.877 174.900 0.119 0.000 1.307 28 G CA -0.491 44.708 45.100 0.165 0.000 0.935 28 G HN 0.365 nan 8.290 nan 0.000 0.628 29 Y N 2.320 122.585 120.300 -0.058 0.000 2.705 29 Y HA 0.390 4.943 4.550 0.005 0.000 0.355 29 Y C -2.345 173.482 175.900 -0.122 0.000 1.039 29 Y CA -2.278 55.798 58.100 -0.040 0.000 1.233 29 Y CB 1.883 40.324 38.460 -0.031 0.000 1.103 29 Y HN 0.255 nan 8.280 nan 0.000 0.624 30 P HA 0.231 nan 4.420 nan 0.000 0.274 30 P C -0.765 176.475 177.300 -0.100 0.000 1.237 30 P CA -0.125 62.907 63.100 -0.112 0.000 0.793 30 P CB 1.750 33.294 31.700 -0.260 0.000 0.977 31 A N 2.493 125.170 122.820 -0.239 0.000 2.304 31 A HA 0.630 4.952 4.320 0.004 0.000 0.301 31 A C -0.085 177.020 177.584 -0.798 0.000 1.132 31 A CA -0.738 51.060 52.037 -0.399 0.000 0.819 31 A CB 0.116 18.881 19.000 -0.392 0.000 1.094 31 A HN 0.518 nan 8.150 nan 0.000 0.492 32 L N 0.915 121.479 121.223 -1.098 0.000 2.333 32 L HA 0.779 5.121 4.340 0.004 0.000 0.269 32 L C -1.101 175.059 176.870 -1.184 0.000 1.010 32 L CA -0.405 53.644 54.840 -1.319 0.000 0.818 32 L CB 1.631 42.463 42.059 -2.045 0.000 1.306 32 L HN 0.737 nan 8.230 nan 0.000 0.430 33 F N -0.899 118.914 119.950 -0.228 0.000 2.664 33 F HA 0.538 5.066 4.527 0.002 0.000 0.317 33 F C -1.088 174.655 175.800 -0.095 0.000 1.108 33 F CA -0.849 57.181 58.000 0.049 0.000 0.957 33 F CB 1.534 40.599 39.000 0.109 0.000 1.365 33 F HN 0.270 nan 8.300 nan 0.000 0.475 34 W N 0.568 121.845 121.300 -0.038 0.000 2.883 34 W HA 0.666 5.327 4.660 0.003 0.000 0.335 34 W C -1.665 174.659 176.519 -0.325 0.000 1.083 34 W CA -0.513 56.709 57.345 -0.204 0.000 1.233 34 W CB 1.765 30.850 29.460 -0.625 0.000 1.412 34 W HN 0.280 nan 8.180 nan 0.000 0.490 35 Y N 1.541 121.944 120.300 0.172 0.000 2.536 35 Y HA 0.714 5.266 4.550 0.004 0.000 0.347 35 Y C -0.230 175.671 175.900 0.001 0.000 1.000 35 Y CA -1.300 56.848 58.100 0.081 0.000 1.051 35 Y CB 1.910 40.509 38.460 0.230 0.000 1.259 35 Y HN -0.012 nan 8.280 nan 0.000 0.468 36 V N 2.122 121.981 119.914 -0.092 0.000 2.540 36 V HA 0.432 4.554 4.120 0.004 0.000 0.302 36 V C -0.900 174.929 176.094 -0.442 0.000 1.035 36 V CA -1.026 60.943 62.300 -0.553 0.000 0.873 36 V CB 1.727 33.009 31.823 -0.902 0.000 0.992 36 V HN 0.715 nan 8.190 nan 0.000 0.428 37 Q N 3.005 122.521 119.800 -0.474 0.000 2.381 37 Q HA 0.477 4.819 4.340 0.004 0.000 0.263 37 Q C -1.692 174.099 176.000 -0.348 0.000 1.030 37 Q CA -0.542 55.107 55.803 -0.257 0.000 0.772 37 Q CB 1.115 29.855 28.738 0.003 0.000 1.232 37 Q HN 0.720 nan 8.270 nan 0.000 0.476 38 Y N 3.169 123.428 120.300 -0.067 0.000 2.300 38 Y HA 0.299 4.851 4.550 0.003 0.000 0.328 38 Y C -1.828 174.060 175.900 -0.020 0.000 1.270 38 Y CA -2.146 55.925 58.100 -0.049 0.000 1.352 38 Y CB 0.146 38.587 38.460 -0.032 0.000 1.286 38 Y HN 0.588 nan 8.280 nan 0.000 0.536 39 P HA 0.016 nan 4.420 nan 0.000 0.260 39 P C 0.514 177.857 177.300 0.071 0.000 1.172 39 P CA 1.861 65.013 63.100 0.086 0.000 0.760 39 P CB 0.190 31.938 31.700 0.079 0.000 0.773 40 G N 1.744 110.571 108.800 0.046 0.000 2.155 40 G HA2 -0.254 3.708 3.960 0.004 0.000 0.257 40 G HA3 -0.254 3.708 3.960 0.004 0.000 0.257 40 G C 0.003 174.923 174.900 0.034 0.000 0.983 40 G CA 0.015 45.134 45.100 0.033 0.000 0.676 40 G HN 0.555 nan 8.290 nan 0.000 0.528 41 E N -1.148 119.080 120.200 0.046 0.000 2.393 41 E HA 0.623 4.975 4.350 0.004 0.000 0.265 41 E C 0.601 177.211 176.600 0.017 0.000 0.941 41 E CA -0.586 55.840 56.400 0.044 0.000 0.801 41 E CB 1.478 31.232 29.700 0.091 0.000 1.313 41 E HN 0.366 nan 8.360 nan 0.000 0.435 42 G N 0.797 109.600 108.800 0.005 0.000 2.477 42 G HA2 0.455 4.417 3.960 0.004 0.000 0.304 42 G HA3 0.455 4.417 3.960 0.004 0.000 0.304 42 G C -2.524 172.366 174.900 -0.016 0.000 1.175 42 G CA -1.222 43.856 45.100 -0.036 0.000 0.907 42 G HN 0.183 nan 8.290 nan 0.000 0.509 43 P HA 0.144 nan 4.420 nan 0.000 0.267 43 P C -0.592 176.818 177.300 0.184 0.000 1.200 43 P CA 0.173 63.289 63.100 0.027 0.000 0.772 43 P CB 0.547 32.160 31.700 -0.146 0.000 0.855 44 Q N 1.925 121.871 119.800 0.242 0.000 2.347 44 Q HA 0.474 4.816 4.340 0.004 0.000 0.271 44 Q C -0.921 175.141 176.000 0.103 0.000 1.064 44 Q CA -0.982 54.961 55.803 0.234 0.000 0.800 44 Q CB 1.034 29.858 28.738 0.143 0.000 1.304 44 Q HN 0.208 nan 8.270 nan 0.000 0.438 45 F N 2.593 122.399 119.950 -0.239 0.000 2.629 45 F HA -0.068 4.461 4.527 0.004 0.000 0.377 45 F C -0.217 175.354 175.800 -0.381 0.000 1.101 45 F CA 0.251 57.816 58.000 -0.725 0.000 1.301 45 F CB 0.641 39.404 39.000 -0.396 0.000 1.062 45 F HN 0.761 nan 8.300 nan 0.000 0.583 46 L N 6.126 126.651 121.223 -1.164 0.000 2.488 46 L HA 0.422 4.765 4.340 0.004 0.000 0.186 46 L C -0.511 175.792 176.870 -0.946 0.000 1.124 46 L CA 0.991 55.351 54.840 -0.800 0.000 0.838 46 L CB -0.314 41.273 42.059 -0.787 0.000 1.107 46 L HN 0.686 nan 8.230 nan 0.000 0.494 47 F N -1.965 117.319 119.950 -1.111 0.000 2.858 47 F HA 0.582 5.111 4.527 0.003 0.000 0.319 47 F C -0.610 175.110 175.800 -0.133 0.000 1.166 47 F CA -1.675 55.935 58.000 -0.651 0.000 0.899 47 F CB 0.679 39.612 39.000 -0.112 0.000 1.332 47 F HN 0.054 nan 8.300 nan 0.000 0.461 48 R N 1.673 122.546 120.500 0.623 0.000 2.905 48 R HA 1.020 5.362 4.340 0.004 0.000 0.260 48 R C -1.954 174.570 176.300 0.373 0.000 1.086 48 R CA -1.105 55.267 56.100 0.452 0.000 0.978 48 R CB 2.121 32.684 30.300 0.439 0.000 1.215 48 R HN 1.604 nan 8.270 nan 0.000 0.480 49 A N 0.445 123.300 122.820 0.059 0.000 2.480 49 A HA 0.448 4.770 4.320 0.004 0.000 0.289 49 A C -0.558 177.013 177.584 -0.021 0.000 1.044 49 A CA -0.835 51.273 52.037 0.119 0.000 0.761 49 A CB 2.018 21.207 19.000 0.316 0.000 1.289 49 A HN 0.705 nan 8.150 nan 0.000 0.401 50 S N 0.723 116.412 115.700 -0.018 0.000 2.456 50 S HA 0.106 4.579 4.470 0.004 0.000 0.224 50 S C 0.858 175.308 174.600 -0.250 0.000 1.035 50 S CA 1.011 59.142 58.200 -0.115 0.000 0.940 50 S CB -0.013 63.106 63.200 -0.135 0.000 0.799 50 S HN 0.856 nan 8.310 nan 0.000 0.508 51 R N 0.680 120.971 120.500 -0.347 0.000 2.855 51 R HA 0.581 4.923 4.340 0.004 0.000 0.266 51 R C -1.711 174.131 176.300 -0.765 0.000 1.034 51 R CA -0.995 54.722 56.100 -0.637 0.000 0.944 51 R CB 0.135 30.197 30.300 -0.397 0.000 1.219 51 R HN -0.161 nan 8.270 nan 0.000 0.474 52 D N 0.786 120.785 120.400 -0.668 0.000 2.571 52 D HA -0.011 4.631 4.640 0.004 0.000 0.231 52 D C -0.182 176.083 176.300 -0.059 0.000 1.133 52 D CA 1.273 55.087 54.000 -0.311 0.000 0.862 52 D CB 0.475 41.225 40.800 -0.083 0.000 1.179 52 D HN 0.684 nan 8.370 nan 0.000 0.474 53 K N -0.222 120.234 120.400 0.095 0.000 3.587 53 K HA -0.262 4.060 4.320 0.004 0.000 0.294 53 K C 0.044 176.709 176.600 0.108 0.000 1.279 53 K CA 1.167 57.517 56.287 0.105 0.000 1.004 53 K CB -0.998 31.534 32.500 0.054 0.000 1.276 53 K HN 0.670 nan 8.250 nan 0.000 0.459 54 E N 2.102 122.372 120.200 0.117 0.000 2.338 54 E HA 0.131 4.483 4.350 0.004 0.000 0.272 54 E C -0.659 176.059 176.600 0.197 0.000 1.029 54 E CA -0.260 56.211 56.400 0.118 0.000 0.872 54 E CB 0.835 30.584 29.700 0.081 0.000 1.015 54 E HN 0.103 nan 8.360 nan 0.000 0.417 55 K N 3.101 123.571 120.400 0.118 0.000 2.274 55 K HA 0.443 4.765 4.320 0.004 0.000 0.262 55 K C -0.680 175.911 176.600 -0.016 0.000 0.961 55 K CA -0.617 55.710 56.287 0.067 0.000 0.833 55 K CB 1.502 33.999 32.500 -0.006 0.000 1.102 55 K HN 0.591 nan 8.250 nan 0.000 0.436 56 G N 1.290 110.013 108.800 -0.128 0.000 2.410 56 G HA2 0.534 4.496 3.960 0.004 0.000 0.330 56 G HA3 0.534 4.496 3.960 0.004 0.000 0.330 56 G C -1.062 173.166 174.900 -1.120 0.000 1.142 56 G CA -0.547 44.348 45.100 -0.341 0.000 0.902 56 G HN 0.662 nan 8.290 nan 0.000 0.491 57 S N -1.256 114.000 115.700 -0.739 0.000 2.565 57 S HA 0.826 5.298 4.470 0.004 0.000 0.269 57 S C -0.849 173.734 174.600 -0.027 0.000 1.153 57 S CA -0.636 57.224 58.200 -0.566 0.000 0.835 57 S CB 1.943 64.972 63.200 -0.284 0.000 1.122 57 S HN 1.635 nan 8.310 nan 0.000 0.462 58 S N 0.597 116.389 115.700 0.154 0.000 2.596 58 S HA 0.504 4.976 4.470 0.004 0.000 0.305 58 S C -0.692 174.084 174.600 0.295 0.000 1.086 58 S CA -0.552 57.791 58.200 0.237 0.000 0.909 58 S CB 0.479 63.855 63.200 0.292 0.000 1.106 58 S HN 1.180 nan 8.310 nan 0.000 0.450 62 F N 2.267 122.193 119.950 -0.039 0.000 2.375 62 F HA 0.624 5.153 4.527 0.003 0.000 0.333 62 F C 0.707 176.449 175.800 -0.096 0.000 1.104 62 F CA -0.281 57.698 58.000 -0.034 0.000 1.149 62 F CB 1.291 40.357 39.000 0.111 0.000 1.190 62 F HN 0.299 nan 8.300 nan 0.000 0.533 63 E N 1.132 121.314 120.200 -0.031 0.000 2.407 63 E HA 0.830 5.182 4.350 0.004 0.000 0.279 63 E C -2.112 174.311 176.600 -0.295 0.000 1.012 63 E CA -1.350 54.796 56.400 -0.424 0.000 0.800 63 E CB 2.011 31.540 29.700 -0.286 0.000 1.276 63 E HN 0.724 nan 8.360 nan 0.000 0.452 64 A N 1.300 123.845 122.820 -0.458 0.000 2.547 64 A HA 0.643 4.965 4.320 0.004 0.000 0.297 64 A C -1.091 176.363 177.584 -0.216 0.000 1.056 64 A CA -0.677 51.148 52.037 -0.354 0.000 0.688 64 A CB 2.182 20.783 19.000 -0.664 0.000 1.282 64 A HN 0.468 nan 8.150 nan 0.000 0.400 65 T N 1.695 116.260 114.554 0.019 0.000 2.797 65 T HA 0.431 4.783 4.350 0.004 0.000 0.279 65 T C -0.822 174.173 174.700 0.492 0.000 0.991 65 T CA -0.051 62.194 62.100 0.242 0.000 0.979 65 T CB 0.608 69.570 68.868 0.157 0.000 0.943 65 T HN 0.459 nan 8.240 nan 0.000 0.444 66 Y N 4.253 124.817 120.300 0.440 0.000 2.650 66 Y HA 0.198 4.750 4.550 0.003 0.000 0.342 66 Y C 0.477 176.509 175.900 0.220 0.000 1.110 66 Y CA -0.573 57.723 58.100 0.328 0.000 1.438 66 Y CB 0.024 38.563 38.460 0.133 0.000 1.181 66 Y HN 0.507 nan 8.280 nan 0.000 0.526 67 N N 6.023 125.015 118.700 0.486 0.000 2.696 67 N HA 0.100 4.842 4.740 0.004 0.000 0.246 67 N C 0.623 176.334 175.510 0.334 0.000 1.057 67 N CA -0.268 52.980 53.050 0.330 0.000 0.867 67 N CB 0.767 39.369 38.487 0.193 0.000 1.141 67 N HN 0.806 nan 8.380 nan 0.000 0.517 68 K N 1.995 122.617 120.400 0.370 0.000 2.148 68 K HA -0.097 4.225 4.320 0.004 0.000 0.204 68 K C 1.274 177.928 176.600 0.091 0.000 1.050 68 K CA 1.065 57.520 56.287 0.281 0.000 0.942 68 K CB 0.248 32.828 32.500 0.133 0.000 0.724 68 K HN 0.600 nan 8.250 nan 0.000 0.446 69 E N -0.293 119.950 120.200 0.071 0.000 2.077 69 E HA -0.160 4.193 4.350 0.004 0.000 0.193 69 E C 1.091 177.691 176.600 -0.000 0.000 0.989 69 E CA 1.212 57.627 56.400 0.025 0.000 0.800 69 E CB -0.014 29.708 29.700 0.037 0.000 0.746 69 E HN 0.392 nan 8.360 nan 0.000 0.452 70 A N 0.347 123.175 122.820 0.013 0.000 2.387 70 A HA 0.101 4.423 4.320 0.004 0.000 0.234 70 A C 0.634 178.155 177.584 -0.105 0.000 1.253 70 A CA 0.666 52.694 52.037 -0.015 0.000 0.894 70 A CB -0.232 18.796 19.000 0.047 0.000 0.963 70 A HN 0.334 nan 8.150 nan 0.000 0.508 71 T N -0.700 113.751 114.554 -0.172 0.000 3.639 71 T HA -0.172 4.180 4.350 0.004 0.000 0.386 71 T C 0.148 174.638 174.700 -0.349 0.000 0.764 71 T CA 0.721 62.472 62.100 -0.582 0.000 1.954 71 T CB -2.958 65.290 68.868 -1.033 0.000 1.755 71 T HN 1.786 nan 8.240 nan 0.000 0.715 72 S N -0.300 115.385 115.700 -0.026 0.000 2.599 72 S HA 0.841 5.313 4.470 0.004 0.000 0.294 72 S C -0.854 173.790 174.600 0.074 0.000 1.094 72 S CA -1.116 57.017 58.200 -0.111 0.000 0.931 72 S CB 2.276 65.171 63.200 -0.509 0.000 1.093 72 S HN 0.835 nan 8.310 nan 0.000 0.488 73 F N 2.112 121.957 119.950 -0.174 0.000 2.599 73 F HA 0.312 4.841 4.527 0.003 0.000 0.367 73 F C -0.552 175.472 175.800 0.373 0.000 1.517 73 F CA -0.620 57.419 58.000 0.065 0.000 1.090 73 F CB 0.131 39.130 39.000 -0.001 0.000 1.758 73 F HN 0.726 nan 8.300 nan 0.000 0.550 74 H N 2.365 121.638 119.070 0.337 0.000 2.975 74 H HA 0.169 4.727 4.556 0.004 0.000 0.303 74 H C 0.049 175.383 175.328 0.010 0.000 1.023 74 H CA -0.184 56.012 56.048 0.246 0.000 1.473 74 H CB 1.225 31.104 29.762 0.196 0.000 1.498 74 H HN 0.355 nan 8.280 nan 0.000 0.549 75 L N 4.046 125.216 121.223 -0.087 0.000 2.416 75 L HA 0.091 4.433 4.340 0.004 0.000 0.272 75 L C -0.062 176.638 176.870 -0.283 0.000 1.161 75 L CA 0.232 54.754 54.840 -0.530 0.000 0.845 75 L CB 0.472 41.743 42.059 -1.313 0.000 1.119 75 L HN 0.531 nan 8.230 nan 0.000 0.464 76 Q N 3.923 123.592 119.800 -0.218 0.000 2.372 76 Q HA 0.518 4.860 4.340 0.004 0.000 0.273 76 Q C -1.251 174.509 176.000 -0.401 0.000 1.078 76 Q CA -0.926 54.760 55.803 -0.195 0.000 0.806 76 Q CB 2.428 31.164 28.738 -0.004 0.000 1.332 76 Q HN 0.442 nan 8.270 nan 0.000 0.435 77 K N 0.047 119.968 120.400 -0.797 0.000 2.616 77 K HA 0.541 4.863 4.320 0.004 0.000 0.255 77 K C -0.175 175.651 176.600 -1.289 0.000 0.995 77 K CA 0.026 55.761 56.287 -0.920 0.000 0.860 77 K CB 1.157 33.072 32.500 -0.975 0.000 1.264 77 K HN 0.554 nan 8.250 nan 0.000 0.451 78 A N 2.494 124.800 122.820 -0.855 0.000 1.859 78 A HA -0.035 4.287 4.320 0.004 0.000 0.217 78 A C 0.448 177.805 177.584 -0.378 0.000 1.198 78 A CA 1.921 53.629 52.037 -0.549 0.000 0.629 78 A CB -0.448 18.465 19.000 -0.145 0.000 0.830 78 A HN 1.019 nan 8.150 nan 0.000 0.446 79 S N -0.956 114.553 115.700 -0.319 0.000 2.571 79 S HA 0.495 4.968 4.470 0.004 0.000 0.238 79 S C -0.444 174.029 174.600 -0.211 0.000 1.153 79 S CA -0.304 57.777 58.200 -0.199 0.000 1.141 79 S CB 0.512 63.653 63.200 -0.099 0.000 1.133 79 S HN 1.350 nan 8.310 nan 0.000 0.464 80 V N 1.092 120.874 119.914 -0.221 0.000 3.139 80 V HA 0.533 4.655 4.120 0.004 0.000 0.307 80 V C -0.188 175.858 176.094 -0.080 0.000 1.095 80 V CA 0.012 62.212 62.300 -0.167 0.000 1.160 80 V CB 0.423 32.161 31.823 -0.140 0.000 1.003 80 V HN 0.887 nan 8.190 nan 0.000 0.489 81 Q N 0.743 120.524 119.800 -0.031 0.000 2.496 81 Q HA 0.381 4.723 4.340 0.004 0.000 0.286 81 Q C 0.811 176.831 176.000 0.034 0.000 1.103 81 Q CA -0.598 55.204 55.803 -0.002 0.000 0.813 81 Q CB 1.901 30.640 28.738 0.000 0.000 1.444 81 Q HN 0.947 nan 8.270 nan 0.000 0.443 82 E N 0.453 120.671 120.200 0.030 0.000 2.130 82 E HA -0.193 4.159 4.350 0.004 0.000 0.196 82 E C 1.220 177.864 176.600 0.073 0.000 0.998 82 E CA 1.713 58.140 56.400 0.044 0.000 0.806 82 E CB 0.252 29.970 29.700 0.029 0.000 0.738 82 E HN 0.629 nan 8.360 nan 0.000 0.459 83 S N 0.161 115.901 115.700 0.067 0.000 2.595 83 S HA -0.088 4.384 4.470 0.004 0.000 0.235 83 S C 1.032 175.750 174.600 0.197 0.000 0.974 83 S CA 0.735 58.983 58.200 0.080 0.000 0.942 83 S CB 0.107 63.318 63.200 0.018 0.000 0.766 83 S HN 0.195 nan 8.310 nan 0.000 0.536 84 D N 1.706 122.244 120.400 0.229 0.000 2.349 84 D HA 0.125 4.768 4.640 0.004 0.000 0.215 84 D C -0.098 176.434 176.300 0.387 0.000 1.016 84 D CA 0.218 54.449 54.000 0.385 0.000 0.870 84 D CB 0.074 41.058 40.800 0.306 0.000 0.917 84 D HN 0.326 nan 8.370 nan 0.000 0.524 85 S N 0.743 116.599 115.700 0.260 0.000 2.515 85 S HA 0.404 4.876 4.470 0.004 0.000 0.285 85 S C 0.381 175.106 174.600 0.207 0.000 1.265 85 S CA -0.143 58.183 58.200 0.209 0.000 1.079 85 S CB 0.900 64.181 63.200 0.136 0.000 0.877 85 S HN 0.370 nan 8.310 nan 0.000 0.493 86 A N 3.308 126.213 122.820 0.142 0.000 2.375 86 A HA 0.592 4.914 4.320 0.004 0.000 0.299 86 A C -1.599 175.914 177.584 -0.118 0.000 1.044 86 A CA -0.729 51.262 52.037 -0.078 0.000 0.585 86 A CB 0.543 19.279 19.000 -0.441 0.000 1.438 86 A HN 0.528 nan 8.150 nan 0.000 0.574 87 V N 0.958 120.700 119.914 -0.287 0.000 2.370 87 V HA 0.530 4.652 4.120 0.004 0.000 0.283 87 V C -1.350 174.491 176.094 -0.422 0.000 1.023 87 V CA -0.231 61.928 62.300 -0.235 0.000 0.857 87 V CB 0.790 32.491 31.823 -0.204 0.000 0.985 87 V HN 0.634 nan 8.190 nan 0.000 0.443 88 Y N 4.114 124.319 120.300 -0.158 0.000 2.330 88 Y HA 0.607 5.159 4.550 0.003 0.000 0.336 88 Y C -0.387 175.568 175.900 0.091 0.000 1.036 88 Y CA -0.698 57.419 58.100 0.029 0.000 1.125 88 Y CB 1.207 39.692 38.460 0.041 0.000 1.194 88 Y HN 0.519 nan 8.280 nan 0.000 0.469 89 Y N 1.435 122.001 120.300 0.443 0.000 2.364 89 Y HA 0.460 5.012 4.550 0.003 0.000 0.340 89 Y C -0.059 175.827 175.900 -0.023 0.000 0.975 89 Y CA -0.913 57.354 58.100 0.278 0.000 1.089 89 Y CB 1.553 40.203 38.460 0.315 0.000 1.192 89 Y HN 0.654 nan 8.280 nan 0.000 0.454 90 c N 3.150 121.589 118.600 -0.269 0.000 2.370 90 c HA 0.960 5.532 4.570 0.004 0.000 0.354 90 c C -0.042 173.847 174.090 -0.335 0.000 1.218 90 c CA -0.050 55.791 56.329 -0.813 0.000 2.154 90 c CB -0.703 41.299 42.510 -0.847 0.000 2.391 90 c HN 0.937 nan 8.230 nan 0.000 0.540 91 A N 3.876 126.490 122.820 -0.343 0.000 2.599 91 A HA 0.898 5.220 4.320 0.004 0.000 0.290 91 A C -1.527 175.987 177.584 -0.118 0.000 1.101 91 A CA -0.435 51.370 52.037 -0.388 0.000 0.674 91 A CB 1.121 19.524 19.000 -0.995 0.000 1.277 91 A HN 1.690 nan 8.150 nan 0.000 0.419 92 L N -1.911 119.252 121.223 -0.100 0.000 2.568 92 L HA 0.973 5.315 4.340 0.004 0.000 0.257 92 L C -0.280 176.633 176.870 0.072 0.000 1.024 92 L CA -0.097 54.726 54.840 -0.028 0.000 0.854 92 L CB 1.405 43.309 42.059 -0.257 0.000 1.460 92 L HN 1.412 nan 8.230 nan 0.000 0.409 99 N N -0.122 118.361 118.700 -0.362 0.000 2.571 99 N HA -0.097 4.645 4.740 0.004 0.000 0.189 99 N C 0.765 176.282 175.510 0.012 0.000 1.154 99 N CA 0.601 53.569 53.050 -0.136 0.000 0.907 99 N CB -0.026 38.420 38.487 -0.069 0.000 0.977 99 N HN 0.217 nan 8.380 nan 0.000 0.449 100 Y N 0.724 121.037 120.300 0.021 0.000 2.159 100 Y HA 0.008 4.560 4.550 0.004 0.000 0.263 100 Y C 2.009 177.915 175.900 0.011 0.000 1.082 100 Y CA 0.511 58.621 58.100 0.017 0.000 1.072 100 Y CB -0.788 37.683 38.460 0.019 0.000 1.003 100 Y HN 0.256 nan 8.280 nan 0.000 0.474 101 N N -4.832 113.939 118.700 0.117 0.000 2.494 101 N HA -0.139 4.603 4.740 0.004 0.000 0.295 101 N C -0.799 174.745 175.510 0.057 0.000 1.001 101 N CA 0.648 53.760 53.050 0.104 0.000 1.691 101 N CB 0.272 38.856 38.487 0.163 0.000 2.217 101 N HN -0.020 nan 8.380 nan 0.000 1.217 102 E N 0.572 120.798 120.200 0.043 0.000 2.957 102 E HA -0.140 4.212 4.350 0.004 0.000 0.287 102 E C -1.171 175.434 176.600 0.010 0.000 0.976 102 E CA 0.941 57.353 56.400 0.021 0.000 0.907 102 E CB -1.463 28.245 29.700 0.014 0.000 1.456 102 E HN 0.484 nan 8.360 nan 0.000 0.421 103 K N 0.405 120.817 120.400 0.020 0.000 2.253 103 K HA 0.390 4.712 4.320 0.004 0.000 0.277 103 K C 0.134 176.730 176.600 -0.007 0.000 1.053 103 K CA -0.673 55.623 56.287 0.015 0.000 0.892 103 K CB 0.698 33.220 32.500 0.037 0.000 1.102 103 K HN -0.107 nan 8.250 nan 0.000 0.469 104 I N 2.655 123.209 120.570 -0.027 0.000 2.321 104 I HA 0.101 4.273 4.170 0.004 0.000 0.291 104 I C 0.187 176.259 176.117 -0.075 0.000 0.998 104 I CA -0.089 61.146 61.300 -0.108 0.000 1.227 104 I CB 1.598 39.465 38.000 -0.222 0.000 1.368 104 I HN 0.431 nan 8.210 nan 0.000 0.466 105 T N 6.647 121.120 114.554 -0.136 0.000 2.767 105 T HA 0.539 4.891 4.350 0.004 0.000 0.288 105 T C -0.279 174.295 174.700 -0.210 0.000 0.963 105 T CA -0.144 61.919 62.100 -0.062 0.000 1.019 105 T CB 0.201 69.051 68.868 -0.029 0.000 0.923 105 T HN 0.049 nan 8.240 nan 0.000 0.468 106 F N 1.048 120.938 119.950 -0.100 0.000 2.450 106 F HA 0.666 5.195 4.527 0.003 0.000 0.328 106 F C 1.188 176.991 175.800 0.005 0.000 1.068 106 F CA -0.640 57.307 58.000 -0.089 0.000 1.007 106 F CB 0.984 39.854 39.000 -0.216 0.000 1.251 106 F HN 0.654 nan 8.300 nan 0.000 0.492 107 G N -0.090 108.862 108.800 0.253 0.000 2.510 107 G HA2 0.450 4.412 3.960 0.004 0.000 0.280 107 G HA3 0.450 4.412 3.960 0.004 0.000 0.280 107 G C 0.511 175.586 174.900 0.292 0.000 1.386 107 G CA -0.170 45.050 45.100 0.200 0.000 1.047 107 G HN 0.819 nan 8.290 nan 0.000 0.527 108 A N -1.758 121.176 122.820 0.191 0.000 2.119 108 A HA 0.515 4.837 4.320 0.004 0.000 0.216 108 A C 1.477 179.123 177.584 0.103 0.000 1.152 108 A CA 1.467 53.604 52.037 0.168 0.000 0.708 108 A CB -0.950 18.110 19.000 0.099 0.000 0.805 108 A HN 2.534 nan 8.150 nan 0.000 0.460 109 G N -2.056 106.730 108.800 -0.023 0.000 2.722 109 G HA2 0.064 4.026 3.960 0.004 0.000 0.686 109 G HA3 0.064 4.026 3.960 0.004 0.000 0.686 109 G C -0.447 174.352 174.900 -0.169 0.000 1.282 109 G CA -0.310 44.504 45.100 -0.477 0.000 0.817 109 G HN 0.743 nan 8.290 nan 0.000 0.605 110 T N 3.022 117.516 114.554 -0.101 0.000 2.840 110 T HA 0.514 4.866 4.350 0.004 0.000 0.287 110 T C 0.042 174.767 174.700 0.041 0.000 0.991 110 T CA -0.752 61.365 62.100 0.028 0.000 0.964 110 T CB 1.754 70.696 68.868 0.123 0.000 0.954 110 T HN 0.620 nan 8.240 nan 0.000 0.438 111 K N 3.159 123.574 120.400 0.025 0.000 2.297 111 K HA 0.372 4.695 4.320 0.004 0.000 0.286 111 K C -0.935 175.711 176.600 0.077 0.000 1.053 111 K CA -0.807 55.505 56.287 0.042 0.000 0.940 111 K CB 0.651 33.164 32.500 0.021 0.000 1.019 111 K HN 0.493 nan 8.250 nan 0.000 0.475 112 L N 4.406 125.707 121.223 0.130 0.000 2.305 112 L HA 0.343 4.685 4.340 0.004 0.000 0.284 112 L C -0.665 176.266 176.870 0.102 0.000 1.013 112 L CA -0.080 54.827 54.840 0.112 0.000 0.819 112 L CB 1.556 43.703 42.059 0.147 0.000 1.227 112 L HN 0.645 nan 8.230 nan 0.000 0.417 113 Q N 4.629 124.467 119.800 0.062 0.000 2.368 113 Q HA 0.511 4.853 4.340 0.004 0.000 0.263 113 Q C -1.745 174.281 176.000 0.043 0.000 1.009 113 Q CA -0.699 55.137 55.803 0.055 0.000 0.818 113 Q CB 1.534 30.296 28.738 0.040 0.000 1.239 113 Q HN 0.611 nan 8.270 nan 0.000 0.464 114 V N 5.159 125.104 119.914 0.052 0.000 2.334 114 V HA 0.179 4.301 4.120 0.004 0.000 0.267 114 V C 0.199 176.311 176.094 0.029 0.000 1.040 114 V CA -0.601 61.719 62.300 0.033 0.000 0.866 114 V CB 1.147 32.993 31.823 0.039 0.000 1.019 114 V HN 0.640 nan 8.190 nan 0.000 0.468 115 V N 9.446 129.372 119.914 0.019 0.000 2.673 115 V HA 0.111 4.233 4.120 0.004 0.000 0.303 115 V C -1.081 175.021 176.094 0.014 0.000 1.046 115 V CA -0.734 61.577 62.300 0.017 0.000 1.126 115 V CB 1.029 32.859 31.823 0.013 0.000 0.934 115 V HN 0.761 nan 8.190 nan 0.000 0.487 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.107 63.100 0.011 0.000 0.800 116 P CB 0.000 31.707 31.700 0.012 0.000 0.726