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 2re2_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXKFA VAVSGDRVNG PGESEEVQIY ETDGGNVRLI EKYSNPALNA DATA SEQUENCE TAARGVFXLK SALDHGANAL VLSEIGSPGF NFIKNKXDVY IVPEXPVADA DATA SEQUENCE LKLILEGKVS PATAPTHDHG 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.527 175.510 0.029 0.000 1.280 -5 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 -5 N CB 0.000 38.518 38.487 0.052 0.000 1.341 -4 L N 0.173 121.364 121.223 -0.053 0.000 2.201 -4 L HA -0.036 4.307 4.340 0.006 0.000 0.212 -4 L C 1.871 178.839 176.870 0.163 0.000 1.105 -4 L CA 1.173 56.023 54.840 0.017 0.000 0.775 -4 L CB -0.262 41.764 42.059 -0.055 0.000 0.913 -4 L HN 0.776 nan 8.230 nan 0.000 0.440 -3 Y N -1.097 119.278 120.300 0.126 0.000 2.333 -3 Y HA -0.255 4.299 4.550 0.005 0.000 0.290 -3 Y C 2.324 178.295 175.900 0.118 0.000 1.144 -3 Y CA 0.500 58.672 58.100 0.119 0.000 1.228 -3 Y CB -0.983 37.542 38.460 0.108 0.000 0.985 -3 Y HN 0.093 nan 8.280 nan 0.000 0.542 -2 F N 1.046 121.109 119.950 0.188 0.000 2.051 -2 F HA -0.278 4.252 4.527 0.005 0.000 0.296 -2 F C 2.545 178.400 175.800 0.093 0.000 1.122 -2 F CA 2.834 60.903 58.000 0.115 0.000 1.201 -2 F CB -0.723 38.322 39.000 0.075 0.000 0.978 -2 F HN 0.103 nan 8.300 nan 0.000 0.472 -1 Q N 0.417 120.381 119.800 0.273 0.000 2.269 -1 Q HA 0.439 4.782 4.340 0.006 0.000 0.201 -1 Q C 1.264 177.319 176.000 0.091 0.000 0.946 -1 Q CA 1.103 56.996 55.803 0.149 0.000 0.877 -1 Q CB -0.832 28.015 28.738 0.182 0.000 0.963 -1 Q HN 0.905 nan 8.270 nan 0.000 0.472 3 F N 1.491 121.548 119.950 0.178 0.000 2.458 3 F HA 0.566 5.096 4.527 0.005 0.000 0.336 3 F C 0.327 176.246 175.800 0.198 0.000 1.114 3 F CA -0.598 57.511 58.000 0.182 0.000 0.987 3 F CB 1.976 41.071 39.000 0.159 0.000 1.130 3 F HN 0.543 nan 8.300 nan 0.000 0.458 4 A N 3.542 126.536 122.820 0.290 0.000 2.276 4 A HA 0.762 5.086 4.320 0.006 0.000 0.316 4 A C -1.064 176.656 177.584 0.226 0.000 1.229 4 A CA -0.583 51.589 52.037 0.225 0.000 0.851 4 A CB 0.530 19.630 19.000 0.166 0.000 1.165 4 A HN 0.538 nan 8.150 nan 0.000 0.513 5 V N 1.950 121.985 119.914 0.202 0.000 2.495 5 V HA 0.639 4.762 4.120 0.006 0.000 0.298 5 V C 0.580 176.722 176.094 0.080 0.000 1.031 5 V CA -0.559 61.840 62.300 0.164 0.000 0.871 5 V CB 1.441 33.382 31.823 0.197 0.000 0.988 5 V HN 1.101 nan 8.190 nan 0.000 0.432 6 A N 4.842 127.702 122.820 0.066 0.000 2.302 6 A HA 0.732 5.056 4.320 0.006 0.000 0.295 6 A C -0.466 177.133 177.584 0.026 0.000 1.235 6 A CA -0.260 51.792 52.037 0.026 0.000 0.876 6 A CB 0.388 19.413 19.000 0.043 0.000 1.133 6 A HN 0.751 nan 8.150 nan 0.000 0.533 7 V N 2.240 122.155 119.914 0.003 0.000 2.709 7 V HA 0.615 4.738 4.120 0.006 0.000 0.308 7 V C -0.022 176.071 176.094 -0.001 0.000 1.062 7 V CA -0.469 61.837 62.300 0.011 0.000 0.901 7 V CB 2.191 34.030 31.823 0.026 0.000 1.003 7 V HN 0.846 nan 8.190 nan 0.000 0.425 8 S N 1.927 117.630 115.700 0.005 0.000 2.594 8 S HA 0.665 5.138 4.470 0.006 0.000 0.296 8 S C 0.590 175.192 174.600 0.004 0.000 1.124 8 S CA 0.073 58.274 58.200 0.002 0.000 1.011 8 S CB 1.592 64.793 63.200 0.002 0.000 1.016 8 S HN 1.724 nan 8.310 nan 0.000 0.485 9 G N 3.118 111.920 108.800 0.003 0.000 2.356 9 G HA2 -0.234 3.730 3.960 0.006 0.000 0.296 9 G HA3 -0.234 3.730 3.960 0.006 0.000 0.296 9 G C -0.009 174.895 174.900 0.007 0.000 1.022 9 G CA 0.313 45.416 45.100 0.004 0.000 0.961 9 G HN 0.942 nan 8.290 nan 0.000 0.510 10 D N -2.138 118.270 120.400 0.012 0.000 2.983 10 D HA -0.175 4.469 4.640 0.006 0.000 0.225 10 D C 0.746 177.052 176.300 0.009 0.000 1.174 10 D CA 1.685 55.695 54.000 0.017 0.000 0.831 10 D CB -0.374 40.434 40.800 0.013 0.000 1.104 10 D HN 0.689 nan 8.370 nan 0.000 0.421 11 R N -0.088 120.417 120.500 0.008 0.000 2.740 11 R HA 0.535 4.878 4.340 0.006 0.000 0.282 11 R C -0.013 176.294 176.300 0.011 0.000 0.969 11 R CA -0.928 55.175 56.100 0.004 0.000 0.918 11 R CB 1.572 31.874 30.300 0.003 0.000 1.175 11 R HN -0.145 nan 8.270 nan 0.000 0.464 12 V N 3.233 123.153 119.914 0.011 0.000 2.585 12 V HA 0.090 4.214 4.120 0.006 0.000 0.296 12 V C 0.815 176.927 176.094 0.029 0.000 1.035 12 V CA 0.440 62.755 62.300 0.024 0.000 1.084 12 V CB -0.049 31.790 31.823 0.026 0.000 0.953 12 V HN 0.697 nan 8.190 nan 0.000 0.483 13 N N 1.718 120.439 118.700 0.035 0.000 3.379 13 N HA 0.621 5.364 4.740 0.006 0.000 0.350 13 N C -0.051 175.489 175.510 0.050 0.000 1.553 13 N CA -0.548 52.523 53.050 0.035 0.000 0.712 13 N CB 1.710 40.211 38.487 0.023 0.000 1.880 13 N HN 0.713 nan 8.380 nan 0.000 0.648 14 G N 0.229 109.061 108.800 0.052 0.000 2.451 14 G HA2 0.291 4.255 3.960 0.006 0.000 0.303 14 G HA3 0.291 4.255 3.960 0.006 0.000 0.303 14 G C -1.813 173.131 174.900 0.073 0.000 1.166 14 G CA -0.991 44.154 45.100 0.074 0.000 0.884 14 G HN 0.294 nan 8.290 nan 0.000 0.514 15 P HA -0.060 nan 4.420 nan 0.000 0.219 15 P C 1.666 179.013 177.300 0.080 0.000 1.150 15 P CA 1.462 64.614 63.100 0.086 0.000 0.814 15 P CB 0.194 31.957 31.700 0.105 0.000 0.787 16 G N -0.351 108.502 108.800 0.088 0.000 2.623 16 G HA2 -0.091 3.873 3.960 0.006 0.000 0.214 16 G HA3 -0.091 3.873 3.960 0.006 0.000 0.214 16 G C 1.318 176.248 174.900 0.050 0.000 1.138 16 G CA 0.356 45.502 45.100 0.077 0.000 0.794 16 G HN 0.200 nan 8.290 nan 0.000 0.535 17 E N 0.007 120.231 120.200 0.041 0.000 2.639 17 E HA 0.068 4.421 4.350 0.006 0.000 0.225 17 E C 1.004 177.613 176.600 0.016 0.000 0.921 17 E CA 0.029 56.443 56.400 0.024 0.000 1.184 17 E CB 0.546 30.256 29.700 0.018 0.000 1.160 17 E HN 0.362 nan 8.360 nan 0.000 0.547 18 S N 0.747 116.457 115.700 0.017 0.000 2.572 18 S HA 0.113 4.586 4.470 0.006 0.000 0.279 18 S C 1.077 175.671 174.600 -0.010 0.000 1.341 18 S CA -0.163 58.039 58.200 0.004 0.000 1.043 18 S CB 1.485 64.686 63.200 0.002 0.000 0.887 18 S HN -0.002 nan 8.310 nan 0.000 0.516 19 E N 1.444 121.635 120.200 -0.015 0.000 2.106 19 E HA -0.026 4.327 4.350 0.006 0.000 0.192 19 E C 0.443 177.015 176.600 -0.046 0.000 0.984 19 E CA 1.055 57.443 56.400 -0.021 0.000 0.806 19 E CB 0.100 29.790 29.700 -0.016 0.000 0.750 19 E HN 0.764 nan 8.360 nan 0.000 0.458 20 E N -0.348 119.808 120.200 -0.074 0.000 2.393 20 E HA 0.397 4.750 4.350 0.006 0.000 0.273 20 E C -1.447 175.018 176.600 -0.225 0.000 0.918 20 E CA -0.672 55.638 56.400 -0.150 0.000 0.773 20 E CB 2.969 32.600 29.700 -0.115 0.000 1.275 20 E HN -0.193 nan 8.360 nan 0.000 0.451 21 V N 1.987 121.617 119.914 -0.474 0.000 2.417 21 V HA 0.276 4.400 4.120 0.006 0.000 0.291 21 V C -0.588 175.235 176.094 -0.452 0.000 1.024 21 V CA -0.688 61.294 62.300 -0.531 0.000 0.861 21 V CB 1.467 32.729 31.823 -0.935 0.000 0.985 21 V HN 0.568 nan 8.190 nan 0.000 0.436 22 Q N 4.457 124.151 119.800 -0.178 0.000 2.322 22 Q HA 0.587 4.930 4.340 0.006 0.000 0.265 22 Q C -1.258 174.707 176.000 -0.058 0.000 0.985 22 Q CA -0.706 55.019 55.803 -0.129 0.000 0.849 22 Q CB 2.658 31.393 28.738 -0.004 0.000 1.274 22 Q HN 0.515 nan 8.270 nan 0.000 0.449 23 I N 3.164 123.656 120.570 -0.131 0.000 2.339 23 I HA 0.332 4.505 4.170 0.006 0.000 0.290 23 I C -0.685 175.340 176.117 -0.153 0.000 0.994 23 I CA -0.608 60.696 61.300 0.006 0.000 1.191 23 I CB 0.206 38.261 38.000 0.090 0.000 1.343 23 I HN 0.579 nan 8.210 nan 0.000 0.458 24 Y N 3.690 124.077 120.300 0.145 0.000 2.468 24 Y HA 0.475 5.028 4.550 0.005 0.000 0.342 24 Y C 0.439 176.449 175.900 0.184 0.000 1.021 24 Y CA -0.688 57.490 58.100 0.129 0.000 1.079 24 Y CB 1.893 40.406 38.460 0.088 0.000 1.226 24 Y HN 0.490 nan 8.280 nan 0.000 0.460 25 E N 0.715 121.083 120.200 0.280 0.000 2.212 25 E HA 0.525 4.878 4.350 0.006 0.000 0.268 25 E C -1.374 175.348 176.600 0.202 0.000 0.902 25 E CA -0.552 55.991 56.400 0.238 0.000 0.779 25 E CB 1.901 31.689 29.700 0.148 0.000 1.172 25 E HN 0.638 nan 8.360 nan 0.000 0.409 26 T N 1.389 116.073 114.554 0.216 0.000 2.903 26 T HA 0.172 4.526 4.350 0.006 0.000 0.299 26 T C -0.535 174.208 174.700 0.072 0.000 1.093 26 T CA -0.654 61.506 62.100 0.100 0.000 1.002 26 T CB 1.041 69.936 68.868 0.045 0.000 1.127 26 T HN 0.570 nan 8.240 nan 0.000 0.488 27 D N 1.092 121.453 120.400 -0.065 0.000 2.340 27 D HA 0.309 4.952 4.640 0.006 0.000 0.217 27 D C 1.451 177.490 176.300 -0.435 0.000 1.081 27 D CA 0.672 54.604 54.000 -0.113 0.000 0.842 27 D CB -0.101 40.644 40.800 -0.093 0.000 0.934 27 D HN 1.000 nan 8.370 nan 0.000 0.511 28 G N -1.149 107.176 108.800 -0.793 0.000 2.238 28 G HA2 -0.183 3.780 3.960 0.006 0.000 0.217 28 G HA3 -0.183 3.780 3.960 0.006 0.000 0.217 28 G C 0.973 175.584 174.900 -0.482 0.000 0.996 28 G CA 0.134 44.531 45.100 -1.172 0.000 0.632 28 G HN 0.780 nan 8.290 nan 0.000 0.503 29 G N -0.062 108.555 108.800 -0.305 0.000 2.754 29 G HA2 0.266 4.229 3.960 0.006 0.000 0.205 29 G HA3 0.266 4.229 3.960 0.006 0.000 0.205 29 G C 0.263 175.076 174.900 -0.146 0.000 1.213 29 G CA 0.469 45.455 45.100 -0.190 0.000 0.616 29 G HN 0.375 nan 8.290 nan 0.000 0.900 30 N N 0.865 119.493 118.700 -0.119 0.000 2.530 30 N HA 0.445 5.188 4.740 0.006 0.000 0.273 30 N C -0.875 174.596 175.510 -0.065 0.000 1.173 30 N CA 0.266 53.269 53.050 -0.079 0.000 0.967 30 N CB 2.476 40.928 38.487 -0.058 0.000 1.109 30 N HN -0.005 nan 8.380 nan 0.000 0.453 31 V N 0.733 120.626 119.914 -0.035 0.000 2.735 31 V HA 0.792 4.915 4.120 0.006 0.000 0.310 31 V C 0.325 176.472 176.094 0.087 0.000 1.061 31 V CA -0.861 61.448 62.300 0.016 0.000 0.913 31 V CB 1.703 33.494 31.823 -0.053 0.000 1.005 31 V HN 0.801 nan 8.190 nan 0.000 0.428 32 R N 2.849 123.441 120.500 0.152 0.000 2.575 32 R HA 0.807 5.150 4.340 0.006 0.000 0.293 32 R C -1.127 175.259 176.300 0.143 0.000 0.983 32 R CA -0.788 55.388 56.100 0.127 0.000 0.887 32 R CB 1.419 31.758 30.300 0.065 0.000 1.184 32 R HN 0.807 nan 8.270 nan 0.000 0.445 33 L N 3.946 125.191 121.223 0.037 0.000 2.433 33 L HA 0.300 4.643 4.340 0.006 0.000 0.275 33 L C 0.970 177.749 176.870 -0.151 0.000 1.128 33 L CA 0.042 54.709 54.840 -0.288 0.000 0.875 33 L CB 0.194 42.078 42.059 -0.291 0.000 1.171 33 L HN 0.838 nan 8.230 nan 0.000 0.463 34 I N 3.430 123.914 120.570 -0.143 0.000 2.277 34 I HA 0.009 4.182 4.170 0.006 0.000 0.243 34 I C 0.551 176.650 176.117 -0.029 0.000 1.094 34 I CA 0.728 62.005 61.300 -0.038 0.000 1.393 34 I CB -0.057 37.954 38.000 0.019 0.000 1.078 34 I HN 0.791 nan 8.210 nan 0.000 0.417 35 E N 0.326 120.492 120.200 -0.056 0.000 2.403 35 E HA 0.456 4.809 4.350 0.006 0.000 0.280 35 E C -1.433 175.153 176.600 -0.023 0.000 1.101 35 E CA -0.980 55.424 56.400 0.006 0.000 0.856 35 E CB 1.609 31.373 29.700 0.107 0.000 1.303 35 E HN -0.045 nan 8.360 nan 0.000 0.441 36 K N 0.512 120.926 120.400 0.022 0.000 2.469 36 K HA 0.573 4.897 4.320 0.006 0.000 0.254 36 K C -1.640 175.016 176.600 0.094 0.000 0.939 36 K CA -0.888 55.383 56.287 -0.028 0.000 0.812 36 K CB 2.014 34.472 32.500 -0.070 0.000 1.301 36 K HN 0.612 nan 8.250 nan 0.000 0.433 37 Y N -2.466 117.789 120.300 -0.075 0.000 2.609 37 Y HA 0.477 5.030 4.550 0.005 0.000 0.336 37 Y C -0.482 175.398 175.900 -0.032 0.000 1.129 37 Y CA -1.245 56.827 58.100 -0.045 0.000 1.040 37 Y CB 1.264 39.693 38.460 -0.051 0.000 1.310 37 Y HN 0.444 nan 8.280 nan 0.000 0.460 38 S N 2.219 117.981 115.700 0.103 0.000 2.533 38 S HA 0.083 4.557 4.470 0.006 0.000 0.282 38 S C -0.061 174.567 174.600 0.047 0.000 1.304 38 S CA -0.435 57.786 58.200 0.035 0.000 1.063 38 S CB -0.235 63.006 63.200 0.068 0.000 0.881 38 S HN 0.744 nan 8.310 nan 0.000 0.493 39 N N 5.499 124.179 118.700 -0.033 0.000 2.438 39 N HA 0.137 4.881 4.740 0.006 0.000 0.267 39 N C -1.335 174.221 175.510 0.076 0.000 1.222 39 N CA -1.884 51.158 53.050 -0.013 0.000 0.930 39 N CB 1.103 39.571 38.487 -0.031 0.000 1.083 39 N HN 0.390 nan 8.380 nan 0.000 0.476 40 P HA -0.076 nan 4.420 nan 0.000 0.226 40 P C 0.776 178.129 177.300 0.089 0.000 1.153 40 P CA 0.598 63.777 63.100 0.131 0.000 0.777 40 P CB 0.115 31.935 31.700 0.200 0.000 0.794 41 A N 0.938 123.818 122.820 0.100 0.000 1.948 41 A HA -0.178 4.145 4.320 0.006 0.000 0.220 41 A C 2.297 179.899 177.584 0.029 0.000 1.177 41 A CA 1.506 53.590 52.037 0.077 0.000 0.636 41 A CB -1.646 17.400 19.000 0.076 0.000 0.815 41 A HN 0.193 nan 8.150 nan 0.000 0.449 42 L N -0.487 120.750 121.223 0.023 0.000 2.275 42 L HA -0.116 4.228 4.340 0.006 0.000 0.215 42 L C 1.508 178.372 176.870 -0.010 0.000 1.119 42 L CA 0.765 55.609 54.840 0.007 0.000 0.790 42 L CB -0.513 41.551 42.059 0.008 0.000 0.919 42 L HN 0.382 nan 8.230 nan 0.000 0.443 43 N N 0.213 118.901 118.700 -0.021 0.000 2.353 43 N HA 0.115 4.858 4.740 0.006 0.000 0.185 43 N C 0.632 176.084 175.510 -0.096 0.000 1.098 43 N CA 0.263 53.284 53.050 -0.048 0.000 0.872 43 N CB 0.334 38.796 38.487 -0.043 0.000 0.970 43 N HN 0.153 nan 8.380 nan 0.000 0.467 44 A N 0.155 122.906 122.820 -0.116 0.000 2.354 44 A HA 0.392 4.716 4.320 0.006 0.000 0.269 44 A C 1.173 178.697 177.584 -0.099 0.000 1.109 44 A CA -0.210 51.717 52.037 -0.183 0.000 0.800 44 A CB 0.542 19.405 19.000 -0.228 0.000 1.045 44 A HN 0.087 nan 8.150 nan 0.000 0.489 45 T N 1.146 115.639 114.554 -0.102 0.000 2.894 45 T HA 0.320 4.674 4.350 0.006 0.000 0.258 45 T C 0.945 175.627 174.700 -0.029 0.000 1.043 45 T CA 1.543 63.611 62.100 -0.054 0.000 1.141 45 T CB -0.064 68.772 68.868 -0.052 0.000 0.873 45 T HN 1.039 nan 8.240 nan 0.000 0.449 46 A N -0.555 122.249 122.820 -0.026 0.000 2.435 46 A HA 0.772 5.096 4.320 0.006 0.000 0.296 46 A C 0.485 178.104 177.584 0.058 0.000 1.147 46 A CA -0.218 51.829 52.037 0.017 0.000 0.775 46 A CB 0.584 19.599 19.000 0.024 0.000 1.340 46 A HN 0.986 nan 8.150 nan 0.000 0.427 47 A N -0.295 122.583 122.820 0.096 0.000 2.783 47 A HA -0.217 4.106 4.320 0.006 0.000 0.292 47 A C 1.410 179.115 177.584 0.202 0.000 1.495 47 A CA 1.712 53.841 52.037 0.153 0.000 0.787 47 A CB -1.998 17.133 19.000 0.218 0.000 1.017 47 A HN 0.918 nan 8.150 nan 0.000 0.516 48 R N -0.789 119.789 120.500 0.130 0.000 2.083 48 R HA -0.095 4.248 4.340 0.006 0.000 0.237 48 R C 2.527 178.911 176.300 0.141 0.000 1.137 48 R CA 1.777 57.950 56.100 0.123 0.000 0.951 48 R CB -0.412 29.931 30.300 0.071 0.000 0.851 48 R HN 0.749 nan 8.270 nan 0.000 0.434 49 G N 0.306 109.176 108.800 0.117 0.000 2.418 49 G HA2 -0.212 3.751 3.960 0.006 0.000 0.217 49 G HA3 -0.212 3.751 3.960 0.006 0.000 0.217 49 G C 1.473 176.408 174.900 0.058 0.000 1.158 49 G CA 0.708 45.869 45.100 0.101 0.000 0.771 49 G HN 0.137 nan 8.290 nan 0.000 0.545 50 V N 0.537 120.461 119.914 0.015 0.000 2.332 50 V HA -0.022 4.101 4.120 0.006 0.000 0.248 50 V C 1.707 177.601 176.094 -0.334 0.000 1.055 50 V CA 0.792 62.974 62.300 -0.197 0.000 1.038 50 V CB -0.570 31.107 31.823 -0.244 0.000 0.651 50 V HN 0.212 nan 8.190 nan 0.000 0.450 54 K N 1.140 121.469 120.400 -0.118 0.000 2.063 54 K HA -0.160 4.164 4.320 0.006 0.000 0.208 54 K C 2.116 178.764 176.600 0.079 0.000 1.048 54 K CA 2.066 58.297 56.287 -0.094 0.000 0.928 54 K CB -0.167 32.072 32.500 -0.436 0.000 0.713 54 K HN 0.460 nan 8.250 nan 0.000 0.442 55 S N 0.908 116.682 115.700 0.123 0.000 2.382 55 S HA -0.121 4.352 4.470 0.006 0.000 0.228 55 S C 2.277 177.068 174.600 0.318 0.000 1.027 55 S CA 0.996 59.337 58.200 0.237 0.000 0.991 55 S CB -0.285 63.112 63.200 0.328 0.000 0.823 55 S HN 0.295 nan 8.310 nan 0.000 0.469 56 A N 1.835 124.820 122.820 0.275 0.000 1.908 56 A HA 0.050 4.373 4.320 0.006 0.000 0.218 56 A C 2.246 179.961 177.584 0.218 0.000 1.181 56 A CA 1.612 53.804 52.037 0.259 0.000 0.627 56 A CB -0.967 18.149 19.000 0.193 0.000 0.818 56 A HN 0.549 nan 8.150 nan 0.000 0.445 57 L N 0.204 121.538 121.223 0.185 0.000 2.012 57 L HA -0.193 4.151 4.340 0.006 0.000 0.210 57 L C 1.657 178.589 176.870 0.102 0.000 1.073 57 L CA 2.544 57.462 54.840 0.131 0.000 0.748 57 L CB -0.643 41.509 42.059 0.154 0.000 0.891 57 L HN 0.351 nan 8.230 nan 0.000 0.431 58 D N -1.371 119.094 120.400 0.109 0.000 2.178 58 D HA -0.184 4.459 4.640 0.006 0.000 0.201 58 D C 1.804 178.075 176.300 -0.050 0.000 0.980 58 D CA 1.297 55.308 54.000 0.018 0.000 0.842 58 D CB -0.294 40.500 40.800 -0.010 0.000 0.948 58 D HN 0.558 nan 8.370 nan 0.000 0.472 59 H N -0.529 118.541 119.070 0.000 0.000 2.543 59 H HA 0.185 4.744 4.556 0.006 0.000 0.269 59 H C 1.226 176.575 175.328 0.035 0.000 1.005 59 H CA 0.644 56.696 56.048 0.007 0.000 1.146 59 H CB 0.420 30.211 29.762 0.049 0.000 1.353 59 H HN 0.188 nan 8.280 nan 0.000 0.595 60 G N 0.916 109.778 108.800 0.103 0.000 2.143 60 G HA2 -0.285 3.678 3.960 0.006 0.000 0.248 60 G HA3 -0.285 3.678 3.960 0.006 0.000 0.248 60 G C 0.533 175.476 174.900 0.072 0.000 0.991 60 G CA 0.204 45.343 45.100 0.065 0.000 0.689 60 G HN 0.648 nan 8.290 nan 0.000 0.522 61 A N -0.551 122.328 122.820 0.099 0.000 2.498 61 A HA 0.557 4.880 4.320 0.006 0.000 0.239 61 A C 1.051 178.630 177.584 -0.008 0.000 1.068 61 A CA 1.139 53.214 52.037 0.063 0.000 0.766 61 A CB 0.103 19.162 19.000 0.098 0.000 1.003 61 A HN 0.567 nan 8.150 nan 0.000 0.497 62 N N 0.293 118.942 118.700 -0.085 0.000 2.388 62 N HA 0.395 5.139 4.740 0.006 0.000 0.176 62 N C 0.028 175.429 175.510 -0.181 0.000 1.062 62 N CA 0.761 53.729 53.050 -0.137 0.000 0.895 62 N CB 0.431 38.815 38.487 -0.172 0.000 1.018 62 N HN 0.830 nan 8.380 nan 0.000 0.456 63 A N 0.157 122.839 122.820 -0.230 0.000 2.594 63 A HA 0.622 4.945 4.320 0.006 0.000 0.295 63 A C -1.980 175.629 177.584 0.043 0.000 1.071 63 A CA -0.591 51.367 52.037 -0.131 0.000 0.685 63 A CB 1.057 19.907 19.000 -0.249 0.000 1.285 63 A HN -0.065 nan 8.150 nan 0.000 0.405 64 L N 0.768 122.092 121.223 0.169 0.000 2.325 64 L HA 0.713 5.056 4.340 0.006 0.000 0.278 64 L C -0.331 176.742 176.870 0.338 0.000 1.023 64 L CA -0.767 54.206 54.840 0.221 0.000 0.811 64 L CB 1.589 43.739 42.059 0.151 0.000 1.249 64 L HN 0.434 nan 8.230 nan 0.000 0.431 65 V N 4.738 124.829 119.914 0.295 0.000 2.409 65 V HA 0.608 4.732 4.120 0.006 0.000 0.290 65 V C -0.188 176.009 176.094 0.170 0.000 1.017 65 V CA -0.455 62.001 62.300 0.260 0.000 0.841 65 V CB 1.637 33.589 31.823 0.215 0.000 1.003 65 V HN 0.536 nan 8.190 nan 0.000 0.426 66 L N 2.999 124.316 121.223 0.156 0.000 2.359 66 L HA 0.538 4.881 4.340 0.006 0.000 0.256 66 L C 0.972 177.906 176.870 0.106 0.000 1.026 66 L CA -0.573 54.340 54.840 0.121 0.000 0.828 66 L CB 2.527 44.663 42.059 0.129 0.000 1.406 66 L HN 0.589 nan 8.230 nan 0.000 0.413 67 S N -1.364 114.389 115.700 0.089 0.000 2.548 67 S HA 0.168 4.641 4.470 0.006 0.000 0.215 67 S C 0.084 174.738 174.600 0.090 0.000 0.976 67 S CA 0.002 58.248 58.200 0.077 0.000 0.908 67 S CB -0.212 63.022 63.200 0.057 0.000 0.781 67 S HN 0.759 nan 8.310 nan 0.000 0.519 68 E N -0.540 119.729 120.200 0.115 0.000 2.409 68 E HA 0.648 5.001 4.350 0.006 0.000 0.280 68 E C -1.719 174.981 176.600 0.168 0.000 1.079 68 E CA -1.087 55.408 56.400 0.158 0.000 0.840 68 E CB 0.821 30.640 29.700 0.197 0.000 1.309 68 E HN 0.210 nan 8.360 nan 0.000 0.447 69 I N 0.894 121.548 120.570 0.140 0.000 2.743 69 I HA 0.555 4.728 4.170 0.006 0.000 0.292 69 I C -0.406 175.555 176.117 -0.259 0.000 1.343 69 I CA -0.534 60.801 61.300 0.059 0.000 1.038 69 I CB 1.922 39.993 38.000 0.118 0.000 1.311 69 I HN 0.800 nan 8.210 nan 0.000 0.426 70 G N 2.509 111.083 108.800 -0.377 0.000 2.557 70 G HA2 0.264 4.227 3.960 0.006 0.000 0.292 70 G HA3 0.264 4.227 3.960 0.006 0.000 0.292 70 G C 0.602 175.396 174.900 -0.177 0.000 1.237 70 G CA 0.231 44.942 45.100 -0.648 0.000 0.978 70 G HN 0.645 nan 8.290 nan 0.000 0.498 71 S N -0.148 115.483 115.700 -0.115 0.000 2.355 71 S HA -0.040 4.433 4.470 0.006 0.000 0.222 71 S C 0.167 174.822 174.600 0.092 0.000 1.031 71 S CA 1.651 59.862 58.200 0.018 0.000 0.993 71 S CB -0.720 62.484 63.200 0.006 0.000 0.859 71 S HN 0.329 nan 8.310 nan 0.000 0.453 72 P HA 0.016 nan 4.420 nan 0.000 0.215 72 P C 1.610 178.981 177.300 0.118 0.000 1.153 72 P CA 1.412 64.566 63.100 0.091 0.000 0.853 72 P CB -0.584 31.161 31.700 0.074 0.000 0.788 73 G N -1.062 107.805 108.800 0.111 0.000 2.421 73 G HA2 -0.281 3.682 3.960 0.006 0.000 0.216 73 G HA3 -0.281 3.682 3.960 0.006 0.000 0.216 73 G C 1.411 176.417 174.900 0.177 0.000 1.171 73 G CA 0.291 45.475 45.100 0.140 0.000 0.775 73 G HN 0.168 nan 8.290 nan 0.000 0.543 74 F N 2.271 122.237 119.950 0.028 0.000 2.126 74 F HA -0.102 4.429 4.527 0.006 0.000 0.299 74 F C 2.443 178.251 175.800 0.013 0.000 1.096 74 F CA 1.691 59.695 58.000 0.006 0.000 1.255 74 F CB -0.127 38.852 39.000 -0.035 0.000 0.997 74 F HN 0.053 nan 8.300 nan 0.000 0.479 75 N N -0.031 118.716 118.700 0.077 0.000 2.166 75 N HA -0.225 4.519 4.740 0.006 0.000 0.186 75 N C 1.849 177.322 175.510 -0.062 0.000 1.019 75 N CA 1.465 54.510 53.050 -0.009 0.000 0.856 75 N CB -1.004 37.526 38.487 0.073 0.000 0.993 75 N HN 0.417 nan 8.380 nan 0.000 0.426 76 F N 0.879 120.766 119.950 -0.106 0.000 2.171 76 F HA -0.069 4.461 4.527 0.005 0.000 0.300 76 F C 1.841 177.552 175.800 -0.149 0.000 1.090 76 F CA 1.010 58.944 58.000 -0.111 0.000 1.293 76 F CB 0.050 38.996 39.000 -0.091 0.000 1.013 76 F HN -0.074 nan 8.300 nan 0.000 0.486 77 I N 1.003 121.395 120.570 -0.297 0.000 3.462 77 I HA -0.057 4.117 4.170 0.006 0.000 0.290 77 I C 2.197 178.058 176.117 -0.426 0.000 1.236 77 I CA 0.716 61.802 61.300 -0.357 0.000 1.418 77 I CB -0.640 37.304 38.000 -0.093 0.000 1.102 77 I HN 0.239 nan 8.210 nan 0.000 0.441 78 K N -0.042 120.029 120.400 -0.549 0.000 2.147 78 K HA -0.122 4.201 4.320 0.006 0.000 0.205 78 K C 1.099 177.478 176.600 -0.368 0.000 1.049 78 K CA 1.469 57.366 56.287 -0.650 0.000 0.936 78 K CB -0.332 31.556 32.500 -1.020 0.000 0.722 78 K HN 0.251 nan 8.250 nan 0.000 0.446 79 N N 0.758 119.276 118.700 -0.304 0.000 2.268 79 N HA 0.083 4.826 4.740 0.006 0.000 0.204 79 N C -0.436 174.948 175.510 -0.210 0.000 1.124 79 N CA 0.149 53.068 53.050 -0.219 0.000 0.838 79 N CB 0.505 38.885 38.487 -0.180 0.000 0.994 79 N HN 0.288 nan 8.380 nan 0.000 0.489 83 V N 1.720 121.494 119.914 -0.234 0.000 2.444 83 V HA 0.432 4.555 4.120 0.006 0.000 0.294 83 V C -1.119 174.821 176.094 -0.258 0.000 1.022 83 V CA -0.601 61.642 62.300 -0.095 0.000 0.850 83 V CB 1.198 33.061 31.823 0.068 0.000 0.992 83 V HN 0.419 nan 8.190 nan 0.000 0.426 84 Y N 4.691 125.076 120.300 0.141 0.000 2.334 84 Y HA 0.551 5.105 4.550 0.006 0.000 0.336 84 Y C 0.117 176.080 175.900 0.104 0.000 0.960 84 Y CA -0.935 57.241 58.100 0.126 0.000 1.164 84 Y CB 1.363 39.916 38.460 0.154 0.000 1.155 84 Y HN 0.365 nan 8.280 nan 0.000 0.478 85 I N 5.842 126.523 120.570 0.184 0.000 2.342 85 I HA 0.358 4.531 4.170 0.006 0.000 0.291 85 I C 0.037 176.225 176.117 0.120 0.000 1.010 85 I CA -0.680 60.699 61.300 0.131 0.000 1.308 85 I CB 0.700 38.751 38.000 0.083 0.000 1.400 85 I HN 0.375 nan 8.210 nan 0.000 0.488 86 V N 5.210 125.183 119.914 0.098 0.000 3.040 86 V HA 0.712 4.835 4.120 0.006 0.000 0.312 86 V C -2.697 173.426 176.094 0.047 0.000 1.115 86 V CA -2.405 59.935 62.300 0.067 0.000 0.998 86 V CB 1.556 33.411 31.823 0.053 0.000 1.042 86 V HN 0.455 nan 8.190 nan 0.000 0.433 87 P HA 0.179 nan 4.420 nan 0.000 0.270 87 P C -0.101 177.210 177.300 0.019 0.000 1.221 87 P CA 0.073 63.186 63.100 0.022 0.000 0.788 87 P CB 0.344 32.051 31.700 0.012 0.000 0.904 91 V N 0.620 120.492 119.914 -0.070 0.000 2.282 91 V HA -0.281 3.842 4.120 0.006 0.000 0.249 91 V C 2.243 178.206 176.094 -0.218 0.000 1.057 91 V CA 2.752 64.972 62.300 -0.133 0.000 1.032 91 V CB -1.109 30.641 31.823 -0.121 0.000 0.645 91 V HN 0.869 nan 8.190 nan 0.000 0.447 92 A N -0.229 122.476 122.820 -0.192 0.000 1.933 92 A HA -0.232 4.092 4.320 0.006 0.000 0.218 92 A C 1.969 179.448 177.584 -0.175 0.000 1.175 92 A CA 1.935 53.846 52.037 -0.210 0.000 0.628 92 A CB -0.572 18.342 19.000 -0.143 0.000 0.814 92 A HN 0.557 nan 8.150 nan 0.000 0.444 93 D N 0.111 120.436 120.400 -0.125 0.000 2.144 93 D HA -0.004 4.640 4.640 0.006 0.000 0.200 93 D C 2.197 178.430 176.300 -0.113 0.000 0.978 93 D CA 1.384 55.323 54.000 -0.102 0.000 0.833 93 D CB -0.387 40.371 40.800 -0.069 0.000 0.961 93 D HN 0.428 nan 8.370 nan 0.000 0.470 94 A N 0.721 123.468 122.820 -0.121 0.000 1.873 94 A HA -0.085 4.239 4.320 0.006 0.000 0.215 94 A C 2.358 179.827 177.584 -0.191 0.000 1.186 94 A CA 0.788 52.753 52.037 -0.120 0.000 0.616 94 A CB -0.756 18.188 19.000 -0.093 0.000 0.823 94 A HN 0.185 nan 8.150 nan 0.000 0.442 95 L N -0.606 120.455 121.223 -0.269 0.000 2.083 95 L HA -0.188 4.155 4.340 0.006 0.000 0.209 95 L C 2.610 179.287 176.870 -0.322 0.000 1.083 95 L CA 1.803 56.408 54.840 -0.391 0.000 0.752 95 L CB -0.418 41.347 42.059 -0.490 0.000 0.899 95 L HN 0.490 nan 8.230 nan 0.000 0.433 96 K N 0.855 121.116 120.400 -0.231 0.000 2.032 96 K HA -0.197 4.126 4.320 0.006 0.000 0.209 96 K C 2.165 178.676 176.600 -0.149 0.000 1.048 96 K CA 1.409 57.590 56.287 -0.176 0.000 0.927 96 K CB -0.127 32.293 32.500 -0.132 0.000 0.712 96 K HN 0.189 nan 8.250 nan 0.000 0.441 97 L N 0.865 122.011 121.223 -0.128 0.000 2.012 97 L HA -0.229 4.114 4.340 0.006 0.000 0.210 97 L C 2.464 179.269 176.870 -0.109 0.000 1.073 97 L CA 1.324 56.108 54.840 -0.093 0.000 0.748 97 L CB -0.427 41.594 42.059 -0.063 0.000 0.891 97 L HN 0.251 nan 8.230 nan 0.000 0.431 98 I N -0.407 120.051 120.570 -0.187 0.000 2.179 98 I HA -0.325 3.848 4.170 0.006 0.000 0.242 98 I C 2.368 178.353 176.117 -0.220 0.000 1.088 98 I CA 1.473 62.603 61.300 -0.283 0.000 1.357 98 I CB -0.267 37.419 38.000 -0.524 0.000 1.051 98 I HN 0.205 nan 8.210 nan 0.000 0.409 99 L N 0.091 121.180 121.223 -0.224 0.000 2.275 99 L HA -0.150 4.193 4.340 0.006 0.000 0.215 99 L C 1.786 178.626 176.870 -0.050 0.000 1.119 99 L CA 1.124 55.890 54.840 -0.123 0.000 0.790 99 L CB -0.412 41.526 42.059 -0.201 0.000 0.919 99 L HN 0.278 nan 8.230 nan 0.000 0.443 100 E N -0.200 119.962 120.200 -0.063 0.000 2.465 100 E HA 0.096 4.449 4.350 0.006 0.000 0.191 100 E C 1.156 177.756 176.600 0.001 0.000 1.053 100 E CA 0.414 56.797 56.400 -0.028 0.000 0.869 100 E CB 0.319 29.993 29.700 -0.043 0.000 0.977 100 E HN 0.473 nan 8.360 nan 0.000 0.483 101 G N 2.237 111.045 108.800 0.013 0.000 2.147 101 G HA2 -0.264 3.699 3.960 0.006 0.000 0.244 101 G HA3 -0.264 3.699 3.960 0.006 0.000 0.244 101 G C 0.840 175.768 174.900 0.046 0.000 1.005 101 G CA 0.180 45.309 45.100 0.047 0.000 0.713 101 G HN 0.070 nan 8.290 nan 0.000 0.515 102 K N -0.430 119.985 120.400 0.025 0.000 2.404 102 K HA 0.367 4.691 4.320 0.006 0.000 0.194 102 K C 0.666 177.298 176.600 0.053 0.000 1.023 102 K CA 0.358 56.662 56.287 0.028 0.000 1.094 102 K CB 0.922 33.425 32.500 0.004 0.000 0.841 102 K HN 0.485 nan 8.250 nan 0.000 0.523 103 V N 2.215 122.183 119.914 0.090 0.000 2.398 103 V HA 0.136 4.259 4.120 0.006 0.000 0.282 103 V C -0.135 176.121 176.094 0.271 0.000 1.014 103 V CA -1.161 61.237 62.300 0.164 0.000 0.838 103 V CB 1.407 33.343 31.823 0.187 0.000 1.018 103 V HN 0.156 nan 8.190 nan 0.000 0.432 104 S N 5.285 121.094 115.700 0.183 0.000 2.564 104 S HA 0.519 4.993 4.470 0.006 0.000 0.278 104 S C -2.413 172.248 174.600 0.102 0.000 1.333 104 S CA -1.069 57.228 58.200 0.161 0.000 1.048 104 S CB 0.629 63.880 63.200 0.085 0.000 0.900 104 S HN 0.509 nan 8.310 nan 0.000 0.505 105 P HA 0.245 nan 4.420 nan 0.000 0.266 105 P C -0.355 176.888 177.300 -0.095 0.000 1.195 105 P CA -0.074 62.852 63.100 -0.291 0.000 0.768 105 P CB 0.151 31.666 31.700 -0.309 0.000 0.838 106 A N 2.443 125.223 122.820 -0.067 0.000 2.462 106 A HA 0.320 4.643 4.320 0.006 0.000 0.243 106 A C 1.149 178.788 177.584 0.092 0.000 1.076 106 A CA 0.553 52.594 52.037 0.007 0.000 0.773 106 A CB -0.432 18.582 19.000 0.024 0.000 1.010 106 A HN 0.652 nan 8.150 nan 0.000 0.493 107 T N -1.666 112.877 114.554 -0.018 0.000 3.084 107 T HA 0.597 4.951 4.350 0.006 0.000 0.270 107 T C 0.162 174.718 174.700 -0.240 0.000 1.008 107 T CA 0.528 62.654 62.100 0.043 0.000 0.900 107 T CB -0.182 68.697 68.868 0.019 0.000 1.084 107 T HN 1.817 nan 8.240 nan 0.000 0.538 108 A N 1.933 124.322 122.820 -0.718 0.000 2.612 108 A HA 0.787 5.110 4.320 0.006 0.000 0.293 108 A C -3.090 173.836 177.584 -1.095 0.000 1.075 108 A CA -1.684 49.786 52.037 -0.945 0.000 0.680 108 A CB 0.969 19.729 19.000 -0.400 0.000 1.279 108 A HN 0.103 nan 8.150 nan 0.000 0.411 109 P HA 0.151 nan 4.420 nan 0.000 0.272 109 P C 0.810 177.940 177.300 -0.283 0.000 1.230 109 P CA 0.566 63.385 63.100 -0.469 0.000 0.788 109 P CB 0.656 32.176 31.700 -0.301 0.000 0.949 110 T N -2.383 112.072 114.554 -0.166 0.000 3.054 110 T HA 0.023 4.377 4.350 0.006 0.000 0.259 110 T C 0.634 175.361 174.700 0.044 0.000 1.092 110 T CA 0.546 62.622 62.100 -0.040 0.000 1.121 110 T CB -0.782 68.115 68.868 0.049 0.000 0.912 110 T HN 0.770 nan 8.240 nan 0.000 0.489 111 H N -1.292 117.753 119.070 -0.041 0.000 2.851 111 H HA 0.810 5.368 4.556 0.004 0.000 0.372 111 H C -1.945 173.340 175.328 -0.071 0.000 1.158 111 H CA -1.112 54.906 56.048 -0.050 0.000 1.159 111 H CB 1.817 31.608 29.762 0.048 0.000 1.757 111 H HN 0.019 nan 8.280 nan 0.000 0.546 112 D N 1.004 121.312 120.400 -0.153 0.000 2.591 112 D HA 0.152 4.796 4.640 0.006 0.000 0.222 112 D C -1.288 174.823 176.300 -0.315 0.000 1.360 112 D CA -0.499 53.405 54.000 -0.160 0.000 0.967 112 D CB 0.730 41.447 40.800 -0.139 0.000 1.456 112 D HN 0.878 nan 8.370 nan 0.000 0.588 113 H N 1.413 120.520 119.070 0.061 0.000 2.505 113 H HA 0.500 5.058 4.556 0.003 0.000 0.260 113 H C 0.923 176.275 175.328 0.039 0.000 1.168 113 H CA -0.417 55.661 56.048 0.051 0.000 0.945 113 H CB 1.248 31.048 29.762 0.063 0.000 1.800 113 H HN 0.316 nan 8.280 nan 0.000 0.586 114 G N 0.000 108.853 108.800 0.089 0.000 5.446 114 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 114 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 114 G CA 0.000 45.139 45.100 0.065 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925