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 1ugi_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.665 174.700 -0.058 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 2 T CB 0.000 68.817 68.868 -0.084 0.000 0.612 3 N N -0.048 118.612 118.700 -0.067 0.000 2.084 3 N HA -0.096 4.644 4.740 0.001 0.000 0.190 3 N C 1.848 177.312 175.510 -0.076 0.000 1.030 3 N CA 1.806 54.820 53.050 -0.059 0.000 0.849 3 N CB -0.412 38.043 38.487 -0.053 0.000 1.012 3 N HN 0.616 nan 8.380 nan 0.000 0.423 4 L N 0.560 121.707 121.223 -0.127 0.000 1.971 4 L HA -0.208 4.133 4.340 0.001 0.000 0.215 4 L C 2.823 179.639 176.870 -0.091 0.000 1.072 4 L CA 1.437 56.181 54.840 -0.161 0.000 0.758 4 L CB -0.963 40.930 42.059 -0.277 0.000 0.889 4 L HN 0.211 nan 8.230 nan 0.000 0.433 5 S N -0.398 115.256 115.700 -0.078 0.000 2.368 5 S HA -0.251 4.220 4.470 0.001 0.000 0.226 5 S C 1.623 176.203 174.600 -0.034 0.000 1.044 5 S CA 1.961 60.134 58.200 -0.046 0.000 1.062 5 S CB -0.312 62.864 63.200 -0.040 0.000 0.931 5 S HN 0.425 nan 8.310 nan 0.000 0.440 6 D N 0.868 121.246 120.400 -0.036 0.000 2.104 6 D HA -0.074 4.567 4.640 0.001 0.000 0.194 6 D C 1.895 178.182 176.300 -0.022 0.000 0.994 6 D CA 1.151 55.135 54.000 -0.026 0.000 0.830 6 D CB -0.478 40.307 40.800 -0.025 0.000 0.959 6 D HN 0.442 nan 8.370 nan 0.000 0.452 7 I N 0.940 121.496 120.570 -0.024 0.000 2.208 7 I HA -0.237 3.934 4.170 0.001 0.000 0.245 7 I C 2.220 178.330 176.117 -0.012 0.000 1.097 7 I CA 0.582 61.873 61.300 -0.015 0.000 1.363 7 I CB -0.092 37.900 38.000 -0.012 0.000 1.051 7 I HN 0.009 nan 8.210 nan 0.000 0.413 8 I N 0.351 120.913 120.570 -0.013 0.000 2.226 8 I HA -0.257 3.913 4.170 0.001 0.000 0.245 8 I C 2.576 178.685 176.117 -0.012 0.000 1.100 8 I CA 1.458 62.754 61.300 -0.007 0.000 1.374 8 I CB -1.335 36.664 38.000 -0.001 0.000 1.057 8 I HN 0.403 nan 8.210 nan 0.000 0.413 9 E N 2.004 122.195 120.200 -0.015 0.000 2.077 9 E HA -0.287 4.063 4.350 0.001 0.000 0.193 9 E C 2.155 178.746 176.600 -0.016 0.000 0.989 9 E CA 1.505 57.896 56.400 -0.016 0.000 0.800 9 E CB -0.078 29.613 29.700 -0.015 0.000 0.746 9 E HN 0.426 nan 8.360 nan 0.000 0.452 10 K N 0.453 120.844 120.400 -0.014 0.000 2.127 10 K HA -0.253 4.068 4.320 0.001 0.000 0.208 10 K C 2.063 178.654 176.600 -0.014 0.000 1.047 10 K CA 2.089 58.368 56.287 -0.013 0.000 0.927 10 K CB -0.087 32.406 32.500 -0.012 0.000 0.716 10 K HN -0.032 nan 8.250 nan 0.000 0.450 11 E N -0.630 119.562 120.200 -0.014 0.000 2.140 11 E HA -0.067 4.284 4.350 0.001 0.000 0.191 11 E C 1.641 178.228 176.600 -0.021 0.000 0.973 11 E CA 1.664 58.055 56.400 -0.016 0.000 0.829 11 E CB 0.143 29.836 29.700 -0.012 0.000 0.781 11 E HN 0.440 nan 8.360 nan 0.000 0.466 12 T N -4.209 110.330 114.554 -0.023 0.000 2.990 12 T HA 0.321 4.672 4.350 0.001 0.000 0.249 12 T C 1.610 176.292 174.700 -0.029 0.000 1.039 12 T CA 0.549 62.630 62.100 -0.032 0.000 1.036 12 T CB 0.368 69.212 68.868 -0.040 0.000 0.994 12 T HN 0.340 nan 8.240 nan 0.000 0.489 13 G N 1.847 110.633 108.800 -0.023 0.000 2.179 13 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 13 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 13 G C -0.073 174.815 174.900 -0.020 0.000 0.977 13 G CA 0.322 45.409 45.100 -0.020 0.000 0.641 13 G HN 0.692 nan 8.290 nan 0.000 0.533 14 K N 0.270 120.657 120.400 -0.022 0.000 2.259 14 K HA 0.507 4.828 4.320 0.001 0.000 0.249 14 K C -0.030 176.561 176.600 -0.016 0.000 0.942 14 K CA -0.787 55.488 56.287 -0.020 0.000 0.816 14 K CB 1.443 33.926 32.500 -0.027 0.000 1.155 14 K HN 0.336 nan 8.250 nan 0.000 0.428 15 Q N 2.101 121.894 119.800 -0.012 0.000 2.324 15 Q HA 0.283 4.623 4.340 0.001 0.000 0.257 15 Q C -0.296 175.701 176.000 -0.004 0.000 1.080 15 Q CA 0.045 55.843 55.803 -0.009 0.000 0.907 15 Q CB 0.336 29.070 28.738 -0.007 0.000 1.274 15 Q HN 0.291 nan 8.270 nan 0.000 0.434 16 L N 1.545 122.767 121.223 -0.001 0.000 2.332 16 L HA 0.548 4.889 4.340 0.001 0.000 0.269 16 L C -0.079 176.802 176.870 0.018 0.000 1.016 16 L CA -1.258 53.588 54.840 0.010 0.000 0.809 16 L CB 1.341 43.405 42.059 0.009 0.000 1.280 16 L HN 0.303 nan 8.230 nan 0.000 0.447 17 V N 3.204 123.137 119.914 0.032 0.000 2.530 17 V HA 0.255 4.376 4.120 0.001 0.000 0.282 17 V C -0.122 175.997 176.094 0.042 0.000 1.048 17 V CA -0.346 61.973 62.300 0.032 0.000 0.997 17 V CB 0.815 32.659 31.823 0.035 0.000 0.987 17 V HN 0.355 nan 8.190 nan 0.000 0.477 18 I N 6.460 127.050 120.570 0.034 0.000 2.315 18 I HA 0.409 4.580 4.170 0.001 0.000 0.291 18 I C 0.530 176.682 176.117 0.058 0.000 1.006 18 I CA -0.218 61.111 61.300 0.049 0.000 1.265 18 I CB 0.871 38.890 38.000 0.031 0.000 1.387 18 I HN 0.746 nan 8.210 nan 0.000 0.475 19 Q N 4.114 123.956 119.800 0.071 0.000 2.394 19 Q HA 0.170 4.511 4.340 0.001 0.000 0.248 19 Q C 0.016 176.055 176.000 0.065 0.000 0.992 19 Q CA -0.545 55.292 55.803 0.057 0.000 0.888 19 Q CB 1.070 29.837 28.738 0.049 0.000 1.257 19 Q HN 0.362 nan 8.270 nan 0.000 0.462 20 E N 1.367 121.592 120.200 0.043 0.000 2.442 20 E HA -0.027 4.324 4.350 0.001 0.000 0.262 20 E C -0.249 176.359 176.600 0.014 0.000 1.004 20 E CA 0.082 56.505 56.400 0.039 0.000 0.928 20 E CB 0.590 30.303 29.700 0.022 0.000 0.937 20 E HN 0.649 nan 8.360 nan 0.000 0.446 21 S N 2.648 118.348 115.700 -0.001 0.000 2.576 21 S HA 0.333 4.803 4.470 0.001 0.000 0.276 21 S C 0.441 174.984 174.600 -0.095 0.000 1.339 21 S CA -0.552 57.562 58.200 -0.142 0.000 1.039 21 S CB 0.606 63.660 63.200 -0.245 0.000 0.902 21 S HN 0.379 nan 8.310 nan 0.000 0.516 22 I N 2.265 122.760 120.570 -0.125 0.000 2.433 22 I HA 0.348 4.518 4.170 0.001 0.000 0.292 22 I C -0.243 175.825 176.117 -0.081 0.000 1.001 22 I CA -0.855 60.401 61.300 -0.074 0.000 1.119 22 I CB 1.730 39.700 38.000 -0.049 0.000 1.289 22 I HN 0.633 nan 8.210 nan 0.000 0.438 23 L N 6.973 128.162 121.223 -0.055 0.000 2.371 23 L HA 0.494 4.834 4.340 0.001 0.000 0.272 23 L C -0.687 176.153 176.870 -0.050 0.000 1.124 23 L CA -0.050 54.757 54.840 -0.055 0.000 0.816 23 L CB 0.784 42.818 42.059 -0.042 0.000 1.129 23 L HN 0.602 nan 8.230 nan 0.000 0.448 24 M N 5.404 124.969 119.600 -0.058 0.000 2.395 24 M HA 0.405 4.886 4.480 0.001 0.000 0.307 24 M C -0.936 175.321 176.300 -0.072 0.000 1.091 24 M CA -0.604 54.664 55.300 -0.054 0.000 0.919 24 M CB 2.123 34.695 32.600 -0.046 0.000 1.662 24 M HN 0.469 nan 8.290 nan 0.000 0.440 25 L N 3.281 124.468 121.223 -0.060 0.000 2.436 25 L HA 0.214 4.554 4.340 0.001 0.000 0.265 25 L C -1.554 175.265 176.870 -0.084 0.000 1.168 25 L CA -1.665 53.134 54.840 -0.068 0.000 0.815 25 L CB 0.181 42.211 42.059 -0.048 0.000 1.109 25 L HN 0.442 nan 8.230 nan 0.000 0.462 26 P HA -0.187 nan 4.420 nan 0.000 0.216 26 P C 0.809 178.067 177.300 -0.071 0.000 1.150 26 P CA 1.230 64.257 63.100 -0.121 0.000 0.843 26 P CB 0.287 31.921 31.700 -0.110 0.000 0.787 27 E N -0.845 119.328 120.200 -0.044 0.000 2.216 27 E HA -0.102 4.248 4.350 0.001 0.000 0.192 27 E C 1.863 178.457 176.600 -0.011 0.000 0.988 27 E CA 0.741 57.129 56.400 -0.020 0.000 0.834 27 E CB -0.536 29.154 29.700 -0.016 0.000 0.772 27 E HN 0.394 nan 8.360 nan 0.000 0.479 28 E N 0.007 120.196 120.200 -0.020 0.000 2.072 28 E HA -0.133 4.218 4.350 0.001 0.000 0.191 28 E C 1.956 178.559 176.600 0.004 0.000 0.985 28 E CA 1.152 57.547 56.400 -0.009 0.000 0.801 28 E CB 0.056 29.746 29.700 -0.017 0.000 0.750 28 E HN 0.068 nan 8.360 nan 0.000 0.452 29 V N 1.374 121.281 119.914 -0.011 0.000 2.358 29 V HA -0.238 3.882 4.120 0.001 0.000 0.246 29 V C 2.321 178.461 176.094 0.077 0.000 1.047 29 V CA 1.789 64.101 62.300 0.021 0.000 1.035 29 V CB -0.414 31.369 31.823 -0.068 0.000 0.658 29 V HN 0.280 nan 8.190 nan 0.000 0.452 30 E N 0.090 120.321 120.200 0.051 0.000 2.097 30 E HA -0.327 4.023 4.350 0.001 0.000 0.196 30 E C 2.186 178.827 176.600 0.069 0.000 1.000 30 E CA 1.756 58.204 56.400 0.080 0.000 0.804 30 E CB -0.008 29.720 29.700 0.048 0.000 0.740 30 E HN 0.622 nan 8.360 nan 0.000 0.454 31 E N -0.106 120.122 120.200 0.046 0.000 2.077 31 E HA -0.148 4.203 4.350 0.001 0.000 0.193 31 E C 1.908 178.537 176.600 0.047 0.000 0.989 31 E CA 1.307 57.730 56.400 0.039 0.000 0.800 31 E CB -0.055 29.660 29.700 0.026 0.000 0.746 31 E HN 0.150 nan 8.360 nan 0.000 0.452 32 V N 0.391 120.340 119.914 0.059 0.000 2.407 32 V HA -0.142 3.978 4.120 0.001 0.000 0.245 32 V C 2.046 178.185 176.094 0.075 0.000 1.041 32 V CA 1.270 63.608 62.300 0.063 0.000 1.040 32 V CB -0.249 31.617 31.823 0.072 0.000 0.671 32 V HN 0.315 nan 8.190 nan 0.000 0.455 33 I N -0.308 120.328 120.570 0.110 0.000 3.081 33 I HA 0.275 4.446 4.170 0.001 0.000 0.274 33 I C 1.960 178.128 176.117 0.085 0.000 1.178 33 I CA 1.461 62.831 61.300 0.116 0.000 1.460 33 I CB -0.828 37.312 38.000 0.234 0.000 1.137 33 I HN 0.485 nan 8.210 nan 0.000 0.443 34 G N 1.971 110.829 108.800 0.097 0.000 2.157 34 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 34 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 34 G C 0.021 174.977 174.900 0.093 0.000 0.979 34 G CA 0.124 45.267 45.100 0.072 0.000 0.650 34 G HN 0.467 nan 8.290 nan 0.000 0.529 35 N N -0.543 118.257 118.700 0.167 0.000 2.225 35 N HA 0.528 5.269 4.740 0.001 0.000 0.298 35 N C -0.763 174.931 175.510 0.308 0.000 1.076 35 N CA -0.818 52.369 53.050 0.229 0.000 0.792 35 N CB 1.702 40.336 38.487 0.246 0.000 1.498 35 N HN 0.163 nan 8.380 nan 0.000 0.474 36 K N 2.697 123.223 120.400 0.209 0.000 2.253 36 K HA 0.381 4.702 4.320 0.001 0.000 0.277 36 K C -2.381 174.245 176.600 0.044 0.000 1.053 36 K CA -1.772 54.571 56.287 0.094 0.000 0.892 36 K CB 0.762 33.289 32.500 0.044 0.000 1.102 36 K HN 0.377 nan 8.250 nan 0.000 0.469 37 P HA 0.065 nan 4.420 nan 0.000 0.274 37 P C 0.004 177.153 177.300 -0.252 0.000 1.246 37 P CA -0.106 62.694 63.100 -0.500 0.000 0.795 37 P CB 1.092 32.072 31.700 -1.200 0.000 1.006 38 E N 0.511 120.594 120.200 -0.195 0.000 2.152 38 E HA -0.068 4.283 4.350 0.001 0.000 0.192 38 E C 0.651 177.176 176.600 -0.124 0.000 0.983 38 E CA 0.958 57.297 56.400 -0.102 0.000 0.818 38 E CB 0.142 29.812 29.700 -0.049 0.000 0.758 38 E HN 0.583 nan 8.360 nan 0.000 0.467 39 S N -1.010 114.583 115.700 -0.179 0.000 2.998 39 S HA 0.347 4.817 4.470 0.001 0.000 0.307 39 S C -0.639 173.847 174.600 -0.190 0.000 1.063 39 S CA -1.093 57.015 58.200 -0.153 0.000 0.895 39 S CB 0.449 63.574 63.200 -0.124 0.000 1.362 39 S HN -0.074 nan 8.310 nan 0.000 0.657 40 D N 0.771 121.082 120.400 -0.147 0.000 2.382 40 D HA 0.390 5.030 4.640 0.001 0.000 0.240 40 D C -0.399 175.801 176.300 -0.167 0.000 1.146 40 D CA 0.170 54.085 54.000 -0.142 0.000 0.897 40 D CB 0.322 41.063 40.800 -0.099 0.000 1.197 40 D HN 0.305 nan 8.370 nan 0.000 0.432 41 I N 1.542 122.015 120.570 -0.162 0.000 2.530 41 I HA 0.279 4.449 4.170 0.001 0.000 0.297 41 I C 0.101 176.175 176.117 -0.072 0.000 1.011 41 I CA -0.629 60.588 61.300 -0.138 0.000 1.107 41 I CB 1.531 39.415 38.000 -0.194 0.000 1.285 41 I HN 0.123 nan 8.210 nan 0.000 0.436 42 L N 5.531 126.738 121.223 -0.028 0.000 2.289 42 L HA 0.495 4.836 4.340 0.001 0.000 0.285 42 L C -0.434 176.314 176.870 -0.203 0.000 1.049 42 L CA -0.876 53.895 54.840 -0.116 0.000 0.804 42 L CB 1.830 43.848 42.059 -0.068 0.000 1.195 42 L HN 0.194 nan 8.230 nan 0.000 0.428 43 V N 2.752 122.512 119.914 -0.258 0.000 2.347 43 V HA 0.289 4.409 4.120 0.001 0.000 0.280 43 V C -0.222 175.705 176.094 -0.280 0.000 1.021 43 V CA -0.612 61.593 62.300 -0.159 0.000 0.847 43 V CB 0.948 32.746 31.823 -0.043 0.000 0.990 43 V HN 0.587 nan 8.190 nan 0.000 0.444 44 H N 2.745 121.849 119.070 0.056 0.000 2.595 44 H HA 0.435 4.992 4.556 0.001 0.000 0.313 44 H C -0.282 175.071 175.328 0.042 0.000 1.023 44 H CA -0.408 55.664 56.048 0.041 0.000 1.218 44 H CB 1.609 31.389 29.762 0.030 0.000 1.403 44 H HN 0.495 nan 8.280 nan 0.000 0.477 45 T N 2.176 116.804 114.554 0.123 0.000 2.895 45 T HA 0.639 4.989 4.350 0.001 0.000 0.283 45 T C 0.065 174.824 174.700 0.100 0.000 1.014 45 T CA -0.625 61.536 62.100 0.102 0.000 1.037 45 T CB 1.745 70.660 68.868 0.078 0.000 1.006 45 T HN 0.737 nan 8.240 nan 0.000 0.468 46 A N 1.922 124.801 122.820 0.100 0.000 2.454 46 A HA 0.731 5.051 4.320 0.001 0.000 0.302 46 A C -1.933 175.739 177.584 0.147 0.000 1.079 46 A CA -0.692 51.405 52.037 0.100 0.000 0.731 46 A CB 1.252 20.288 19.000 0.060 0.000 1.299 46 A HN 0.798 nan 8.150 nan 0.000 0.413 47 Y N 1.372 121.682 120.300 0.016 0.000 2.335 47 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 47 Y C -0.657 175.249 175.900 0.010 0.000 0.977 47 Y CA -0.942 57.166 58.100 0.013 0.000 1.114 47 Y CB 1.499 39.965 38.460 0.011 0.000 1.182 47 Y HN 0.653 nan 8.280 nan 0.000 0.463 48 D N 5.011 125.048 120.400 -0.604 0.000 2.428 48 D HA 0.122 4.763 4.640 0.001 0.000 0.221 48 D C 0.404 176.265 176.300 -0.730 0.000 1.123 48 D CA 0.155 53.872 54.000 -0.472 0.000 0.869 48 D CB 0.918 41.554 40.800 -0.274 0.000 1.032 48 D HN 0.853 nan 8.370 nan 0.000 0.506 49 E N 1.093 121.029 120.200 -0.440 0.000 2.274 49 E HA -0.074 4.277 4.350 0.001 0.000 0.194 49 E C 1.463 177.987 176.600 -0.128 0.000 0.996 49 E CA 0.458 56.727 56.400 -0.219 0.000 0.840 49 E CB 0.387 30.118 29.700 0.051 0.000 0.772 49 E HN 0.341 nan 8.360 nan 0.000 0.491 50 S N -0.226 115.398 115.700 -0.127 0.000 2.406 50 S HA -0.101 4.370 4.470 0.001 0.000 0.228 50 S C 2.035 176.589 174.600 -0.076 0.000 1.020 50 S CA 1.554 59.710 58.200 -0.073 0.000 0.965 50 S CB 0.012 63.176 63.200 -0.060 0.000 0.798 50 S HN 0.454 nan 8.310 nan 0.000 0.488 51 T N -2.125 112.355 114.554 -0.123 0.000 3.010 51 T HA 0.196 4.547 4.350 0.001 0.000 0.257 51 T C 0.220 174.855 174.700 -0.109 0.000 1.020 51 T CA 0.496 62.537 62.100 -0.098 0.000 0.938 51 T CB -0.048 68.765 68.868 -0.093 0.000 1.049 51 T HN 0.147 nan 8.240 nan 0.000 0.522 52 D N 1.272 121.554 120.400 -0.197 0.000 2.716 52 D HA -0.156 4.485 4.640 0.001 0.000 0.239 52 D C -0.694 175.562 176.300 -0.073 0.000 1.125 52 D CA 0.708 54.648 54.000 -0.099 0.000 0.681 52 D CB -1.530 39.319 40.800 0.082 0.000 1.070 52 D HN 0.786 nan 8.370 nan 0.000 0.432 53 E N 0.072 120.108 120.200 -0.273 0.000 2.222 53 E HA 0.437 4.787 4.350 0.001 0.000 0.267 53 E C -0.410 176.146 176.600 -0.074 0.000 0.884 53 E CA -0.922 55.418 56.400 -0.100 0.000 0.764 53 E CB 0.975 30.621 29.700 -0.090 0.000 1.169 53 E HN 0.218 nan 8.360 nan 0.000 0.413 54 N N 0.735 119.497 118.700 0.104 0.000 2.499 54 N HA 0.250 4.990 4.740 0.001 0.000 0.281 54 N C -1.290 174.260 175.510 0.066 0.000 1.098 54 N CA -0.236 52.901 53.050 0.146 0.000 0.979 54 N CB 1.217 39.806 38.487 0.171 0.000 1.121 54 N HN 0.052 nan 8.380 nan 0.000 0.466 55 V N 3.708 123.658 119.914 0.060 0.000 2.350 55 V HA 0.321 4.441 4.120 0.001 0.000 0.285 55 V C -0.316 175.819 176.094 0.068 0.000 1.014 55 V CA -0.432 61.894 62.300 0.044 0.000 0.831 55 V CB 0.822 32.657 31.823 0.021 0.000 1.000 55 V HN 0.660 nan 8.190 nan 0.000 0.433 56 M N 5.952 125.595 119.600 0.072 0.000 2.101 56 M HA 0.469 4.949 4.480 0.001 0.000 0.340 56 M C -0.889 175.477 176.300 0.109 0.000 1.057 56 M CA -0.654 54.700 55.300 0.091 0.000 0.984 56 M CB 1.693 34.343 32.600 0.083 0.000 1.560 56 M HN 0.462 nan 8.290 nan 0.000 0.435 57 L N 5.441 126.751 121.223 0.145 0.000 2.264 57 L HA 0.518 4.859 4.340 0.001 0.000 0.289 57 L C -1.475 175.553 176.870 0.264 0.000 1.044 57 L CA -0.301 54.643 54.840 0.174 0.000 0.807 57 L CB 0.596 42.740 42.059 0.143 0.000 1.192 57 L HN 0.517 nan 8.230 nan 0.000 0.425 58 L N 5.250 126.627 121.223 0.256 0.000 2.272 58 L HA 0.676 5.016 4.340 0.001 0.000 0.289 58 L C 0.462 177.533 176.870 0.335 0.000 1.032 58 L CA 0.065 55.080 54.840 0.293 0.000 0.810 58 L CB 1.510 43.788 42.059 0.365 0.000 1.205 58 L HN 0.841 nan 8.230 nan 0.000 0.422 59 T N -1.102 113.643 114.554 0.318 0.000 2.907 59 T HA 0.728 5.079 4.350 0.001 0.000 0.290 59 T C 0.194 174.997 174.700 0.173 0.000 1.066 59 T CA -0.596 61.681 62.100 0.295 0.000 1.012 59 T CB 1.497 70.586 68.868 0.368 0.000 1.184 59 T HN 0.529 nan 8.240 nan 0.000 0.522 60 S N 0.793 116.561 115.700 0.113 0.000 2.617 60 S HA 0.288 4.759 4.470 0.001 0.000 0.259 60 S C 0.081 174.670 174.600 -0.019 0.000 1.301 60 S CA -0.575 57.620 58.200 -0.008 0.000 0.984 60 S CB 0.128 63.302 63.200 -0.043 0.000 0.954 60 S HN 0.835 nan 8.310 nan 0.000 0.572 61 D N 0.245 120.574 120.400 -0.118 0.000 2.393 61 D HA 0.454 5.095 4.640 0.001 0.000 0.246 61 D C 0.537 176.520 176.300 -0.529 0.000 1.275 61 D CA 0.086 53.959 54.000 -0.212 0.000 0.979 61 D CB 0.764 41.474 40.800 -0.150 0.000 1.101 61 D HN 0.870 nan 8.370 nan 0.000 0.505 62 A N 0.836 123.230 122.820 -0.710 0.000 2.507 62 A HA 0.178 4.499 4.320 0.001 0.000 0.235 62 A C -1.411 175.949 177.584 -0.373 0.000 1.070 62 A CA -0.481 51.074 52.037 -0.803 0.000 0.768 62 A CB -0.142 18.635 19.000 -0.372 0.000 1.011 62 A HN 0.547 nan 8.150 nan 0.000 0.502 63 P HA 0.086 nan 4.420 nan 0.000 0.251 63 P C 0.440 177.638 177.300 -0.171 0.000 1.223 63 P CA 0.521 63.489 63.100 -0.220 0.000 0.796 63 P CB 0.446 32.112 31.700 -0.056 0.000 1.068 64 E N -0.278 119.811 120.200 -0.186 0.000 2.046 64 E HA -0.105 4.245 4.350 0.001 0.000 0.190 64 E C -0.102 176.544 176.600 0.076 0.000 0.982 64 E CA 0.608 56.986 56.400 -0.038 0.000 0.800 64 E CB -0.871 28.809 29.700 -0.033 0.000 0.756 64 E HN 0.106 nan 8.360 nan 0.000 0.449 65 Y N 0.010 120.332 120.300 0.037 0.000 3.305 65 Y HA -0.283 4.267 4.550 0.001 0.000 0.212 65 Y C 0.133 176.065 175.900 0.054 0.000 1.248 65 Y CA 0.599 58.732 58.100 0.055 0.000 1.359 65 Y CB -2.024 36.457 38.460 0.036 0.000 1.407 65 Y HN -0.065 nan 8.280 nan 0.000 0.572 66 K N 2.060 122.551 120.400 0.151 0.000 2.379 66 K HA 0.235 4.555 4.320 0.001 0.000 0.284 66 K C -2.444 174.262 176.600 0.176 0.000 1.044 66 K CA -1.483 54.887 56.287 0.138 0.000 0.974 66 K CB 0.649 33.213 32.500 0.106 0.000 0.962 66 K HN -0.070 nan 8.250 nan 0.000 0.474 67 P HA -0.010 nan 4.420 nan 0.000 0.268 67 P C -0.963 176.481 177.300 0.240 0.000 1.205 67 P CA -0.165 63.041 63.100 0.177 0.000 0.771 67 P CB 0.516 32.277 31.700 0.101 0.000 0.858 68 W N 3.891 125.222 121.300 0.051 0.000 3.638 68 W HA 0.556 5.216 4.660 0.000 0.000 0.226 68 W C -0.571 175.968 176.519 0.034 0.000 1.065 68 W CA 0.862 58.231 57.345 0.040 0.000 1.751 68 W CB 0.465 29.950 29.460 0.043 0.000 0.873 68 W HN 0.426 nan 8.180 nan 0.000 0.786 69 A N 0.623 123.519 122.820 0.126 0.000 2.606 69 A HA 0.646 4.967 4.320 0.001 0.000 0.293 69 A C -2.187 175.427 177.584 0.051 0.000 1.082 69 A CA -0.625 51.369 52.037 -0.071 0.000 0.685 69 A CB 0.868 19.734 19.000 -0.223 0.000 1.284 69 A HN 0.063 nan 8.150 nan 0.000 0.408 70 L N 0.966 122.190 121.223 0.001 0.000 2.341 70 L HA 0.670 5.011 4.340 0.001 0.000 0.278 70 L C -1.087 175.794 176.870 0.019 0.000 1.005 70 L CA -0.947 53.909 54.840 0.027 0.000 0.818 70 L CB 2.059 44.123 42.059 0.009 0.000 1.259 70 L HN 0.478 nan 8.230 nan 0.000 0.418 71 V N 4.726 124.665 119.914 0.042 0.000 2.407 71 V HA 0.412 4.533 4.120 0.001 0.000 0.291 71 V C -0.386 175.727 176.094 0.033 0.000 1.018 71 V CA -0.432 61.889 62.300 0.036 0.000 0.842 71 V CB 1.823 33.678 31.823 0.054 0.000 0.996 71 V HN 0.432 nan 8.190 nan 0.000 0.426 72 I N 4.438 125.019 120.570 0.019 0.000 2.330 72 I HA 0.433 4.603 4.170 0.001 0.000 0.289 72 I C 0.066 176.195 176.117 0.020 0.000 1.001 72 I CA 0.103 61.413 61.300 0.016 0.000 1.193 72 I CB 1.439 39.439 38.000 0.001 0.000 1.345 72 I HN 0.624 nan 8.210 nan 0.000 0.461 73 Q N 5.265 125.084 119.800 0.032 0.000 2.293 73 Q HA 0.333 4.674 4.340 0.001 0.000 0.261 73 Q C -0.905 175.119 176.000 0.039 0.000 0.960 73 Q CA -0.871 54.955 55.803 0.037 0.000 0.882 73 Q CB 1.525 30.292 28.738 0.049 0.000 1.275 73 Q HN 0.722 nan 8.270 nan 0.000 0.445 74 D N 1.055 121.473 120.400 0.031 0.000 2.478 74 D HA 0.012 4.652 4.640 0.001 0.000 0.269 74 D C 0.894 177.223 176.300 0.049 0.000 1.232 74 D CA -0.016 54.002 54.000 0.031 0.000 1.059 74 D CB 0.528 41.338 40.800 0.018 0.000 1.104 74 D HN 0.503 nan 8.370 nan 0.000 0.566 75 S N -0.754 114.977 115.700 0.051 0.000 2.442 75 S HA -0.207 4.263 4.470 0.001 0.000 0.236 75 S C 0.982 175.607 174.600 0.042 0.000 1.007 75 S CA 1.065 59.302 58.200 0.061 0.000 0.965 75 S CB -0.929 62.306 63.200 0.058 0.000 0.773 75 S HN 0.564 nan 8.310 nan 0.000 0.504 76 N N 0.617 119.336 118.700 0.032 0.000 2.336 76 N HA 0.333 5.073 4.740 0.001 0.000 0.189 76 N C 0.892 176.416 175.510 0.023 0.000 1.113 76 N CA 0.282 53.346 53.050 0.024 0.000 0.858 76 N CB 0.275 38.773 38.487 0.018 0.000 0.970 76 N HN 0.605 nan 8.380 nan 0.000 0.471 77 G N 1.060 109.877 108.800 0.029 0.000 2.132 77 G HA2 -0.253 3.707 3.960 0.001 0.000 0.234 77 G HA3 -0.253 3.707 3.960 0.001 0.000 0.234 77 G C -0.377 174.537 174.900 0.024 0.000 0.989 77 G CA -0.343 44.773 45.100 0.027 0.000 0.676 77 G HN 0.349 nan 8.290 nan 0.000 0.522 78 E N 0.460 120.673 120.200 0.022 0.000 2.200 78 E HA 0.313 4.663 4.350 0.001 0.000 0.283 78 E C 0.164 176.775 176.600 0.018 0.000 1.015 78 E CA -0.462 55.948 56.400 0.017 0.000 0.819 78 E CB 0.682 30.390 29.700 0.013 0.000 1.081 78 E HN 0.488 nan 8.360 nan 0.000 0.397 79 N N 2.732 121.443 118.700 0.017 0.000 2.498 79 N HA 0.147 4.887 4.740 0.001 0.000 0.287 79 N C -0.550 174.965 175.510 0.009 0.000 1.097 79 N CA -0.314 52.746 53.050 0.017 0.000 0.973 79 N CB 1.157 39.657 38.487 0.021 0.000 1.153 79 N HN 0.184 nan 8.380 nan 0.000 0.472 80 K N 3.362 123.765 120.400 0.006 0.000 2.394 80 K HA 0.390 4.710 4.320 0.001 0.000 0.260 80 K C -1.272 175.323 176.600 -0.008 0.000 0.967 80 K CA -0.475 55.810 56.287 -0.004 0.000 0.855 80 K CB 0.771 33.267 32.500 -0.006 0.000 1.101 80 K HN 0.476 nan 8.250 nan 0.000 0.433 81 I N 4.148 124.708 120.570 -0.018 0.000 2.353 81 I HA 0.258 4.428 4.170 0.001 0.000 0.293 81 I C -0.189 175.895 176.117 -0.056 0.000 0.992 81 I CA -0.612 60.667 61.300 -0.034 0.000 1.268 81 I CB 1.477 39.451 38.000 -0.042 0.000 1.387 81 I HN 0.356 nan 8.210 nan 0.000 0.478 82 K N 7.136 127.497 120.400 -0.065 0.000 2.425 82 K HA 0.489 4.809 4.320 0.001 0.000 0.259 82 K C -0.917 175.604 176.600 -0.131 0.000 0.978 82 K CA -0.831 55.408 56.287 -0.080 0.000 0.883 82 K CB 1.500 33.969 32.500 -0.053 0.000 1.110 82 K HN 0.416 nan 8.250 nan 0.000 0.436 83 M N 3.834 123.328 119.600 -0.177 0.000 2.217 83 M HA 0.275 4.755 4.480 0.001 0.000 0.354 83 M C 0.189 176.372 176.300 -0.196 0.000 1.225 83 M CA -0.037 55.095 55.300 -0.280 0.000 1.137 83 M CB -0.118 32.286 32.600 -0.326 0.000 1.576 83 M HN 0.481 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.103 121.223 -0.200 0.000 2.949 84 L HA 0.000 4.340 4.340 0.001 0.000 0.249 84 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 84 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502