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 2r48_1_A DATA FIRST_RESID 0 DATA SEQUENCE NAKLLAITSC PNGIAHTYXA AENLQKAADR LGVSIKVETQ GGIGVENKLT DATA SEQUENCE EEEIREADAI IIAADRSVNK DRFIGKKLLS VGVQDGIRKP EELIQKALNG DATA SEQUENCE DIPVY 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.509 175.510 -0.001 0.000 1.280 0 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 0 N CB 0.000 38.487 38.487 0.000 0.000 1.341 1 A N 1.505 124.324 122.820 -0.002 0.000 2.445 1 A HA 0.397 4.730 4.320 0.022 0.000 0.242 1 A C -0.078 177.503 177.584 -0.004 0.000 1.075 1 A CA 0.594 52.629 52.037 -0.003 0.000 0.777 1 A CB 0.377 19.375 19.000 -0.005 0.000 1.013 1 A HN 0.106 nan 8.150 nan 0.000 0.493 2 K N 1.807 122.205 120.400 -0.003 0.000 2.413 2 K HA 0.607 4.940 4.320 0.022 0.000 0.257 2 K C -1.303 175.292 176.600 -0.009 0.000 0.946 2 K CA -0.122 56.163 56.287 -0.004 0.000 0.823 2 K CB 1.630 34.131 32.500 0.002 0.000 1.109 2 K HN 0.617 nan 8.250 nan 0.000 0.427 3 L N 3.797 125.011 121.223 -0.015 0.000 2.319 3 L HA 0.646 4.999 4.340 0.022 0.000 0.267 3 L C -0.656 176.197 176.870 -0.028 0.000 1.011 3 L CA -1.197 53.627 54.840 -0.028 0.000 0.818 3 L CB 1.410 43.449 42.059 -0.033 0.000 1.316 3 L HN 0.391 nan 8.230 nan 0.000 0.432 4 L N 0.975 122.169 121.223 -0.050 0.000 2.350 4 L HA 0.946 5.299 4.340 0.022 0.000 0.260 4 L C -0.637 176.175 176.870 -0.096 0.000 1.015 4 L CA -0.632 54.177 54.840 -0.052 0.000 0.821 4 L CB 2.121 44.163 42.059 -0.028 0.000 1.370 4 L HN 0.713 nan 8.230 nan 0.000 0.416 5 A N 1.839 124.616 122.820 -0.072 0.000 2.587 5 A HA 0.897 5.230 4.320 0.022 0.000 0.293 5 A C -1.359 176.197 177.584 -0.046 0.000 1.087 5 A CA -0.441 51.545 52.037 -0.085 0.000 0.692 5 A CB 1.674 20.642 19.000 -0.053 0.000 1.291 5 A HN 0.589 nan 8.150 nan 0.000 0.407 6 I N 1.300 121.839 120.570 -0.052 0.000 2.509 6 I HA 0.545 4.728 4.170 0.022 0.000 0.293 6 I C 0.084 176.204 176.117 0.005 0.000 1.020 6 I CA -0.502 60.800 61.300 0.003 0.000 1.088 6 I CB 2.625 40.645 38.000 0.033 0.000 1.267 6 I HN 0.787 nan 8.210 nan 0.000 0.430 7 T N 1.318 115.892 114.554 0.033 0.000 2.863 7 T HA 0.707 5.070 4.350 0.022 0.000 0.285 7 T C -0.608 174.120 174.700 0.047 0.000 1.009 7 T CA -0.770 61.354 62.100 0.040 0.000 0.989 7 T CB 1.901 70.803 68.868 0.058 0.000 1.004 7 T HN 0.512 nan 8.240 nan 0.000 0.455 8 S N 0.862 116.582 115.700 0.033 0.000 2.592 8 S HA 0.556 5.039 4.470 0.022 0.000 0.275 8 S C -1.396 173.210 174.600 0.010 0.000 1.169 8 S CA -0.776 57.438 58.200 0.023 0.000 0.958 8 S CB 0.893 64.105 63.200 0.019 0.000 1.095 8 S HN 1.187 nan 8.310 nan 0.000 0.471 9 C N 7.702 127.002 119.300 0.001 0.000 2.431 9 C HA 0.744 5.217 4.460 0.022 0.000 0.321 9 C C -1.541 173.432 174.990 -0.028 0.000 1.202 9 C CA -1.899 57.108 59.018 -0.018 0.000 1.398 9 C CB 1.439 29.175 27.740 -0.007 0.000 2.047 9 C HN 0.803 nan 8.230 nan 0.000 0.465 10 P HA -0.050 nan 4.420 nan 0.000 0.230 10 P C -0.299 176.980 177.300 -0.035 0.000 1.158 10 P CA 0.921 64.003 63.100 -0.030 0.000 0.769 10 P CB -0.094 31.589 31.700 -0.027 0.000 0.807 11 N N 0.483 119.156 118.700 -0.044 0.000 2.457 11 N HA 0.419 5.172 4.740 0.022 0.000 0.250 11 N C 0.818 176.318 175.510 -0.016 0.000 0.982 11 N CA 0.100 53.128 53.050 -0.036 0.000 0.941 11 N CB 0.858 39.312 38.487 -0.055 0.000 1.120 11 N HN 0.022 nan 8.380 nan 0.000 0.505 12 G N 1.246 110.032 108.800 -0.023 0.000 2.578 12 G HA2 -0.319 3.654 3.960 0.022 0.000 0.275 12 G HA3 -0.319 3.654 3.960 0.022 0.000 0.275 12 G C 0.290 175.140 174.900 -0.082 0.000 1.271 12 G CA 0.307 45.385 45.100 -0.036 0.000 0.941 12 G HN 0.520 nan 8.290 nan 0.000 0.564 13 I N -0.210 120.276 120.570 -0.141 0.000 4.624 13 I HA 0.519 4.702 4.170 0.022 0.000 0.327 13 I C 2.613 178.520 176.117 -0.351 0.000 1.295 13 I CA 1.502 62.601 61.300 -0.335 0.000 1.267 13 I CB 0.054 37.752 38.000 -0.503 0.000 1.249 13 I HN 0.991 nan 8.210 nan 0.000 0.440 14 A N 0.007 122.729 122.820 -0.163 0.000 1.902 14 A HA -0.247 4.086 4.320 0.022 0.000 0.217 14 A C 2.033 179.549 177.584 -0.114 0.000 1.181 14 A CA 2.177 54.142 52.037 -0.121 0.000 0.623 14 A CB -1.068 17.858 19.000 -0.123 0.000 0.818 14 A HN 0.564 nan 8.150 nan 0.000 0.443 15 H N -0.658 118.385 119.070 -0.044 0.000 2.353 15 H HA -0.066 4.503 4.556 0.021 0.000 0.300 15 H C 2.362 177.691 175.328 0.001 0.000 1.090 15 H CA 2.015 58.054 56.048 -0.015 0.000 1.327 15 H CB -0.406 29.343 29.762 -0.021 0.000 1.383 15 H HN 0.441 nan 8.280 nan 0.000 0.508 16 T N 0.766 115.369 114.554 0.081 0.000 2.684 16 T HA -0.163 4.200 4.350 0.022 0.000 0.267 16 T C 0.433 175.243 174.700 0.183 0.000 1.036 16 T CA 1.017 63.160 62.100 0.072 0.000 1.148 16 T CB -0.290 68.565 68.868 -0.021 0.000 0.863 16 T HN 0.128 nan 8.240 nan 0.000 0.436 20 A N 0.558 123.416 122.820 0.064 0.000 1.902 20 A HA -0.091 4.242 4.320 0.022 0.000 0.217 20 A C 1.704 179.294 177.584 0.012 0.000 1.181 20 A CA 2.037 54.098 52.037 0.040 0.000 0.623 20 A CB -0.564 18.470 19.000 0.055 0.000 0.818 20 A HN 0.631 nan 8.150 nan 0.000 0.443 21 E N -0.361 119.846 120.200 0.013 0.000 2.072 21 E HA -0.158 4.205 4.350 0.022 0.000 0.191 21 E C 1.706 178.304 176.600 -0.004 0.000 0.985 21 E CA 1.160 57.556 56.400 -0.007 0.000 0.801 21 E CB -0.136 29.561 29.700 -0.005 0.000 0.750 21 E HN 0.550 nan 8.360 nan 0.000 0.452 22 N N 0.475 119.178 118.700 0.005 0.000 2.250 22 N HA -0.051 4.702 4.740 0.022 0.000 0.181 22 N C 1.814 177.324 175.510 -0.000 0.000 1.017 22 N CA 0.580 53.632 53.050 0.003 0.000 0.866 22 N CB -0.104 38.387 38.487 0.007 0.000 0.985 22 N HN 0.091 nan 8.380 nan 0.000 0.429 23 L N 0.488 121.712 121.223 0.001 0.000 2.046 23 L HA -0.187 4.166 4.340 0.022 0.000 0.208 23 L C 2.449 179.314 176.870 -0.009 0.000 1.077 23 L CA 1.125 55.962 54.840 -0.005 0.000 0.747 23 L CB -0.268 41.788 42.059 -0.006 0.000 0.896 23 L HN 0.140 nan 8.230 nan 0.000 0.432 24 Q N 0.535 120.329 119.800 -0.010 0.000 2.046 24 Q HA -0.199 4.154 4.340 0.022 0.000 0.200 24 Q C 2.086 178.078 176.000 -0.012 0.000 0.975 24 Q CA 1.724 57.519 55.803 -0.014 0.000 0.836 24 Q CB 0.018 28.744 28.738 -0.019 0.000 0.896 24 Q HN 0.300 nan 8.270 nan 0.000 0.428 25 K N -0.423 119.970 120.400 -0.011 0.000 2.097 25 K HA -0.052 4.281 4.320 0.022 0.000 0.206 25 K C 2.050 178.646 176.600 -0.008 0.000 1.049 25 K CA 1.034 57.315 56.287 -0.010 0.000 0.933 25 K CB -0.232 32.262 32.500 -0.009 0.000 0.717 25 K HN 0.269 nan 8.250 nan 0.000 0.442 26 A N 1.686 124.501 122.820 -0.007 0.000 1.902 26 A HA -0.102 4.231 4.320 0.022 0.000 0.217 26 A C 2.402 179.981 177.584 -0.008 0.000 1.181 26 A CA 1.767 53.800 52.037 -0.007 0.000 0.623 26 A CB -0.662 18.334 19.000 -0.006 0.000 0.818 26 A HN 0.320 nan 8.150 nan 0.000 0.443 27 A N 0.314 123.128 122.820 -0.010 0.000 1.877 27 A HA -0.196 4.137 4.320 0.022 0.000 0.216 27 A C 1.763 179.342 177.584 -0.009 0.000 1.186 27 A CA 1.947 53.978 52.037 -0.010 0.000 0.620 27 A CB -0.683 18.310 19.000 -0.012 0.000 0.822 27 A HN 0.457 nan 8.150 nan 0.000 0.443 28 D N -0.427 119.968 120.400 -0.009 0.000 2.123 28 D HA -0.149 4.504 4.640 0.022 0.000 0.196 28 D C 2.136 178.432 176.300 -0.007 0.000 0.992 28 D CA 1.329 55.324 54.000 -0.009 0.000 0.833 28 D CB -0.399 40.396 40.800 -0.009 0.000 0.954 28 D HN 0.451 nan 8.370 nan 0.000 0.455 29 R N -0.086 120.410 120.500 -0.007 0.000 2.096 29 R HA 0.009 4.362 4.340 0.022 0.000 0.235 29 R C 2.187 178.484 176.300 -0.005 0.000 1.127 29 R CA 0.633 56.730 56.100 -0.006 0.000 0.968 29 R CB -0.200 30.097 30.300 -0.005 0.000 0.861 29 R HN 0.228 nan 8.270 nan 0.000 0.440 30 L N -0.482 120.738 121.223 -0.006 0.000 2.591 30 L HA 0.174 4.527 4.340 0.022 0.000 0.228 30 L C 0.890 177.757 176.870 -0.005 0.000 1.133 30 L CA 0.249 55.085 54.840 -0.006 0.000 0.880 30 L CB 0.191 42.246 42.059 -0.006 0.000 1.033 30 L HN 0.441 nan 8.230 nan 0.000 0.450 31 G N 0.909 109.705 108.800 -0.006 0.000 2.221 31 G HA2 -0.234 3.739 3.960 0.022 0.000 0.265 31 G HA3 -0.234 3.739 3.960 0.022 0.000 0.265 31 G C -0.086 174.810 174.900 -0.006 0.000 1.041 31 G CA 0.179 45.275 45.100 -0.005 0.000 0.807 31 G HN 0.139 nan 8.290 nan 0.000 0.502 32 V N 0.018 119.928 119.914 -0.007 0.000 2.581 32 V HA 0.743 4.876 4.120 0.022 0.000 0.303 32 V C 0.843 176.933 176.094 -0.008 0.000 1.041 32 V CA -0.054 62.242 62.300 -0.007 0.000 0.907 32 V CB 1.884 33.702 31.823 -0.009 0.000 0.994 32 V HN 0.617 nan 8.190 nan 0.000 0.442 33 S N 4.485 120.181 115.700 -0.007 0.000 2.545 33 S HA 0.702 5.185 4.470 0.022 0.000 0.275 33 S C -0.700 173.894 174.600 -0.009 0.000 1.299 33 S CA -0.227 57.968 58.200 -0.007 0.000 1.048 33 S CB 0.243 63.440 63.200 -0.004 0.000 0.938 33 S HN 0.625 nan 8.310 nan 0.000 0.496 34 I N 3.103 123.667 120.570 -0.010 0.000 2.827 34 I HA 0.517 4.700 4.170 0.022 0.000 0.298 34 I C -1.304 174.807 176.117 -0.010 0.000 1.235 34 I CA -0.666 60.627 61.300 -0.012 0.000 1.021 34 I CB 2.035 40.025 38.000 -0.016 0.000 1.259 34 I HN 0.698 nan 8.210 nan 0.000 0.427 35 K N 5.917 126.313 120.400 -0.008 0.000 2.397 35 K HA 0.725 5.058 4.320 0.022 0.000 0.253 35 K C -2.026 174.572 176.600 -0.003 0.000 0.932 35 K CA -0.583 55.702 56.287 -0.003 0.000 0.795 35 K CB 2.072 34.575 32.500 0.006 0.000 1.159 35 K HN 0.382 nan 8.250 nan 0.000 0.424 36 V N 3.794 123.707 119.914 -0.002 0.000 2.378 36 V HA 0.251 4.384 4.120 0.022 0.000 0.288 36 V C -0.393 175.712 176.094 0.018 0.000 1.016 36 V CA -0.819 61.483 62.300 0.004 0.000 0.840 36 V CB 1.237 33.061 31.823 0.001 0.000 0.994 36 V HN 0.844 nan 8.190 nan 0.000 0.431 37 E N 3.743 123.963 120.200 0.033 0.000 2.259 37 E HA 0.462 4.825 4.350 0.022 0.000 0.281 37 E C -0.172 176.467 176.600 0.064 0.000 1.027 37 E CA -0.423 56.008 56.400 0.051 0.000 0.838 37 E CB 1.288 31.029 29.700 0.069 0.000 1.066 37 E HN 0.801 nan 8.360 nan 0.000 0.401 38 T N 1.749 116.353 114.554 0.083 0.000 2.895 38 T HA 0.345 4.708 4.350 0.022 0.000 0.283 38 T C -0.102 174.654 174.700 0.094 0.000 1.014 38 T CA -0.901 61.267 62.100 0.114 0.000 1.037 38 T CB 1.440 70.437 68.868 0.215 0.000 1.006 38 T HN 0.522 nan 8.240 nan 0.000 0.468 39 Q N 1.331 121.175 119.800 0.073 0.000 2.674 39 Q HA 0.486 4.839 4.340 0.022 0.000 0.249 39 Q C 0.003 176.020 176.000 0.027 0.000 1.011 39 Q CA -0.815 55.017 55.803 0.049 0.000 0.734 39 Q CB 1.591 30.354 28.738 0.041 0.000 1.201 39 Q HN 0.994 nan 8.270 nan 0.000 0.498 40 G N -0.329 108.483 108.800 0.019 0.000 2.601 40 G HA2 0.466 4.439 3.960 0.022 0.000 0.317 40 G HA3 0.466 4.439 3.960 0.022 0.000 0.317 40 G C 0.848 175.736 174.900 -0.019 0.000 1.246 40 G CA -0.258 44.826 45.100 -0.026 0.000 1.012 40 G HN 0.506 nan 8.290 nan 0.000 0.494 41 G N -0.162 108.616 108.800 -0.036 0.000 2.469 41 G HA2 -0.207 3.766 3.960 0.022 0.000 0.220 41 G HA3 -0.207 3.766 3.960 0.022 0.000 0.220 41 G C 1.419 176.312 174.900 -0.012 0.000 1.136 41 G CA 1.156 46.242 45.100 -0.023 0.000 0.759 41 G HN 0.416 nan 8.290 nan 0.000 0.562 42 I N 1.118 121.680 120.570 -0.013 0.000 2.756 42 I HA 0.192 4.375 4.170 0.022 0.000 0.262 42 I C 1.555 177.683 176.117 0.018 0.000 1.225 42 I CA 0.969 62.272 61.300 0.005 0.000 1.472 42 I CB -1.974 36.037 38.000 0.017 0.000 1.094 42 I HN 0.378 nan 8.210 nan 0.000 0.454 43 G N 0.024 108.837 108.800 0.021 0.000 2.334 43 G HA2 0.038 4.011 3.960 0.022 0.000 0.315 43 G HA3 0.038 4.011 3.960 0.022 0.000 0.315 43 G C -1.054 173.869 174.900 0.039 0.000 1.284 43 G CA -0.642 44.473 45.100 0.025 0.000 0.985 43 G HN -0.119 nan 8.290 nan 0.000 0.504 44 V N 1.093 121.029 119.914 0.037 0.000 2.530 44 V HA 0.510 4.643 4.120 0.022 0.000 0.282 44 V C 0.435 176.561 176.094 0.053 0.000 1.048 44 V CA 0.207 62.535 62.300 0.046 0.000 0.997 44 V CB 1.041 32.886 31.823 0.036 0.000 0.987 44 V HN 0.695 nan 8.190 nan 0.000 0.477 45 E N 3.080 123.321 120.200 0.069 0.000 2.312 45 E HA 0.405 4.768 4.350 0.022 0.000 0.267 45 E C -0.169 176.457 176.600 0.044 0.000 0.894 45 E CA -1.013 55.422 56.400 0.060 0.000 0.773 45 E CB 1.269 31.021 29.700 0.086 0.000 1.241 45 E HN 0.613 nan 8.360 nan 0.000 0.432 46 N N 1.756 120.470 118.700 0.024 0.000 2.738 46 N HA -0.203 4.550 4.740 0.022 0.000 0.249 46 N C -0.988 174.538 175.510 0.026 0.000 1.047 46 N CA 0.618 53.677 53.050 0.015 0.000 0.707 46 N CB -0.801 37.687 38.487 0.002 0.000 0.937 46 N HN 0.468 nan 8.380 nan 0.000 0.545 47 K N 0.720 121.137 120.400 0.028 0.000 2.484 47 K HA 0.056 4.389 4.320 0.022 0.000 0.280 47 K C 0.335 176.957 176.600 0.036 0.000 1.013 47 K CA -0.155 56.153 56.287 0.034 0.000 1.029 47 K CB 0.340 32.855 32.500 0.024 0.000 0.902 47 K HN 0.300 nan 8.250 nan 0.000 0.481 48 L N 3.725 124.981 121.223 0.055 0.000 2.456 48 L HA 0.045 4.398 4.340 0.022 0.000 0.272 48 L C 0.975 177.870 176.870 0.042 0.000 1.189 48 L CA -0.157 54.722 54.840 0.064 0.000 0.846 48 L CB 0.477 42.610 42.059 0.124 0.000 1.111 48 L HN 0.794 nan 8.230 nan 0.000 0.475 49 T N -2.155 112.421 114.554 0.036 0.000 2.918 49 T HA 0.131 4.494 4.350 0.022 0.000 0.283 49 T C 0.861 175.576 174.700 0.025 0.000 1.001 49 T CA -0.750 61.363 62.100 0.022 0.000 1.041 49 T CB 1.733 70.612 68.868 0.018 0.000 1.028 49 T HN 0.747 nan 8.240 nan 0.000 0.511 50 E N 0.610 120.815 120.200 0.009 0.000 2.097 50 E HA -0.265 4.098 4.350 0.022 0.000 0.196 50 E C 1.602 178.215 176.600 0.021 0.000 1.000 50 E CA 1.830 58.234 56.400 0.007 0.000 0.804 50 E CB -0.053 29.644 29.700 -0.004 0.000 0.740 50 E HN 0.826 nan 8.360 nan 0.000 0.454 51 E N 0.540 120.751 120.200 0.020 0.000 2.072 51 E HA -0.157 4.206 4.350 0.022 0.000 0.191 51 E C 1.974 178.591 176.600 0.029 0.000 0.985 51 E CA 1.366 57.778 56.400 0.021 0.000 0.801 51 E CB -0.051 29.659 29.700 0.015 0.000 0.750 51 E HN 0.344 nan 8.360 nan 0.000 0.452 52 E N 0.311 120.531 120.200 0.033 0.000 2.077 52 E HA -0.165 4.199 4.350 0.022 0.000 0.193 52 E C 2.030 178.664 176.600 0.057 0.000 0.989 52 E CA 0.931 57.354 56.400 0.039 0.000 0.800 52 E CB -0.130 29.594 29.700 0.040 0.000 0.746 52 E HN 0.276 nan 8.360 nan 0.000 0.452 53 I N 0.559 121.176 120.570 0.078 0.000 2.252 53 I HA -0.244 3.939 4.170 0.022 0.000 0.245 53 I C 2.675 178.846 176.117 0.091 0.000 1.102 53 I CA 0.865 62.238 61.300 0.121 0.000 1.385 53 I CB -0.206 37.892 38.000 0.163 0.000 1.064 53 I HN 0.018 nan 8.210 nan 0.000 0.414 54 R N 1.211 121.748 120.500 0.062 0.000 2.081 54 R HA -0.187 4.166 4.340 0.022 0.000 0.235 54 R C 2.009 178.334 176.300 0.043 0.000 1.131 54 R CA 1.658 57.788 56.100 0.049 0.000 0.960 54 R CB -0.062 30.258 30.300 0.034 0.000 0.856 54 R HN 0.401 nan 8.270 nan 0.000 0.436 55 E N -0.006 120.216 120.200 0.036 0.000 2.285 55 E HA 0.030 4.393 4.350 0.022 0.000 0.194 55 E C 0.161 176.776 176.600 0.026 0.000 0.997 55 E CA 0.222 56.638 56.400 0.027 0.000 0.845 55 E CB 0.207 29.920 29.700 0.021 0.000 0.782 55 E HN 0.353 nan 8.360 nan 0.000 0.491 56 A N 1.772 124.611 122.820 0.032 0.000 2.498 56 A HA -0.064 4.269 4.320 0.022 0.000 0.239 56 A C 0.599 178.193 177.584 0.015 0.000 1.068 56 A CA -0.057 51.993 52.037 0.021 0.000 0.766 56 A CB 0.305 19.317 19.000 0.021 0.000 1.003 56 A HN 0.010 nan 8.150 nan 0.000 0.497 57 D N 0.620 121.023 120.400 0.004 0.000 2.183 57 D HA 0.240 4.893 4.640 0.022 0.000 0.203 57 D C 0.757 177.055 176.300 -0.004 0.000 0.969 57 D CA 1.998 55.999 54.000 0.002 0.000 0.842 57 D CB 0.103 40.902 40.800 -0.002 0.000 0.957 57 D HN 0.791 nan 8.370 nan 0.000 0.484 58 A N -0.193 122.614 122.820 -0.021 0.000 2.601 58 A HA 0.538 4.871 4.320 0.022 0.000 0.291 58 A C -1.692 175.837 177.584 -0.091 0.000 1.075 58 A CA -0.654 51.356 52.037 -0.044 0.000 0.671 58 A CB 1.227 20.205 19.000 -0.038 0.000 1.277 58 A HN -0.062 nan 8.150 nan 0.000 0.417 59 I N 0.972 121.448 120.570 -0.158 0.000 2.433 59 I HA 0.494 4.677 4.170 0.022 0.000 0.292 59 I C -0.658 175.313 176.117 -0.243 0.000 1.001 59 I CA -0.388 60.738 61.300 -0.289 0.000 1.119 59 I CB 1.215 38.844 38.000 -0.617 0.000 1.289 59 I HN 0.525 nan 8.210 nan 0.000 0.438 60 I N 6.358 126.802 120.570 -0.211 0.000 2.378 60 I HA 0.445 4.628 4.170 0.022 0.000 0.291 60 I C -0.313 175.705 176.117 -0.164 0.000 0.992 60 I CA -0.467 60.742 61.300 -0.152 0.000 1.154 60 I CB 1.944 39.889 38.000 -0.092 0.000 1.315 60 I HN 0.330 nan 8.210 nan 0.000 0.448 61 I N 5.958 126.442 120.570 -0.142 0.000 2.382 61 I HA 0.508 4.691 4.170 0.022 0.000 0.286 61 I C 0.015 176.100 176.117 -0.055 0.000 1.002 61 I CA -0.482 60.756 61.300 -0.103 0.000 1.135 61 I CB 1.737 39.671 38.000 -0.111 0.000 1.288 61 I HN 0.588 nan 8.210 nan 0.000 0.448 62 A N 5.884 128.686 122.820 -0.031 0.000 2.328 62 A HA 0.886 5.219 4.320 0.022 0.000 0.318 62 A C -0.351 177.232 177.584 -0.001 0.000 1.347 62 A CA -0.359 51.671 52.037 -0.012 0.000 0.842 62 A CB 0.630 19.628 19.000 -0.003 0.000 1.148 62 A HN 0.795 nan 8.150 nan 0.000 0.499 63 A N 1.856 124.674 122.820 -0.004 0.000 2.520 63 A HA 0.678 5.011 4.320 0.022 0.000 0.298 63 A C -0.810 176.770 177.584 -0.007 0.000 1.051 63 A CA -0.496 51.540 52.037 -0.001 0.000 0.690 63 A CB 1.151 20.151 19.000 0.000 0.000 1.281 63 A HN 0.434 nan 8.150 nan 0.000 0.402 64 D N 0.630 121.022 120.400 -0.013 0.000 2.388 64 D HA 0.178 4.831 4.640 0.022 0.000 0.221 64 D C 0.454 176.743 176.300 -0.018 0.000 1.133 64 D CA 0.388 54.375 54.000 -0.022 0.000 0.831 64 D CB 0.239 41.012 40.800 -0.044 0.000 0.962 64 D HN 0.664 nan 8.370 nan 0.000 0.502 65 R N -1.845 118.649 120.500 -0.010 0.000 2.836 65 R HA 0.654 5.007 4.340 0.022 0.000 0.269 65 R C -0.587 175.715 176.300 0.003 0.000 1.010 65 R CA -0.791 55.306 56.100 -0.005 0.000 0.930 65 R CB 0.792 31.089 30.300 -0.005 0.000 1.218 65 R HN -0.317 nan 8.270 nan 0.000 0.473 66 S N 0.726 116.430 115.700 0.007 0.000 2.533 66 S HA 0.190 4.673 4.470 0.022 0.000 0.282 66 S C -0.120 174.490 174.600 0.017 0.000 1.304 66 S CA -0.569 57.639 58.200 0.015 0.000 1.063 66 S CB 0.891 64.102 63.200 0.019 0.000 0.881 66 S HN 0.309 nan 8.310 nan 0.000 0.493 67 V N 4.587 124.513 119.914 0.020 0.000 2.459 67 V HA 0.291 4.424 4.120 0.022 0.000 0.295 67 V C 0.468 176.582 176.094 0.033 0.000 1.029 67 V CA -1.111 61.207 62.300 0.029 0.000 0.874 67 V CB 1.688 33.533 31.823 0.036 0.000 0.985 67 V HN 0.849 nan 8.190 nan 0.000 0.438 68 N N 4.052 122.770 118.700 0.030 0.000 2.468 68 N HA 0.124 4.877 4.740 0.022 0.000 0.265 68 N C 0.291 175.806 175.510 0.008 0.000 1.199 68 N CA 0.198 53.258 53.050 0.018 0.000 0.928 68 N CB 0.876 39.362 38.487 -0.002 0.000 1.059 68 N HN 0.654 nan 8.380 nan 0.000 0.467 69 K N 2.062 122.456 120.400 -0.010 0.000 2.414 69 K HA 0.099 4.432 4.320 0.022 0.000 0.204 69 K C 0.042 176.586 176.600 -0.093 0.000 1.026 69 K CA -0.355 55.891 56.287 -0.068 0.000 1.108 69 K CB 0.685 32.891 32.500 -0.490 0.000 0.855 69 K HN 0.456 nan 8.250 nan 0.000 0.517 70 D N 1.609 121.978 120.400 -0.052 0.000 2.218 70 D HA -0.124 4.529 4.640 0.022 0.000 0.204 70 D C 1.453 177.668 176.300 -0.141 0.000 0.976 70 D CA 1.026 55.027 54.000 0.001 0.000 0.853 70 D CB 0.143 40.932 40.800 -0.018 0.000 0.939 70 D HN 0.156 nan 8.370 nan 0.000 0.481 71 R N -0.474 119.750 120.500 -0.460 0.000 2.285 71 R HA -0.039 4.314 4.340 0.022 0.000 0.213 71 R C 0.671 176.668 176.300 -0.504 0.000 1.068 71 R CA 0.511 56.246 56.100 -0.609 0.000 1.004 71 R CB -0.019 29.720 30.300 -0.934 0.000 0.873 71 R HN 0.186 nan 8.270 nan 0.000 0.467 72 F N -0.109 119.855 119.950 0.023 0.000 2.654 72 F HA 0.241 4.780 4.527 0.019 0.000 0.303 72 F C 0.259 176.164 175.800 0.176 0.000 1.099 72 F CA -1.257 56.758 58.000 0.027 0.000 1.270 72 F CB 0.151 39.086 39.000 -0.108 0.000 1.024 72 F HN -0.223 nan 8.300 nan 0.000 0.548 73 I N 1.301 122.065 120.570 0.323 0.000 2.741 73 I HA 0.167 4.350 4.170 0.022 0.000 0.288 73 I C 1.559 177.785 176.117 0.182 0.000 1.192 73 I CA 0.304 61.767 61.300 0.273 0.000 1.426 73 I CB -0.492 37.590 38.000 0.137 0.000 1.367 73 I HN 0.545 nan 8.210 nan 0.000 0.563 74 G N 5.345 114.238 108.800 0.156 0.000 2.179 74 G HA2 -0.224 3.749 3.960 0.022 0.000 0.260 74 G HA3 -0.224 3.749 3.960 0.022 0.000 0.260 74 G C 0.418 175.388 174.900 0.117 0.000 0.977 74 G CA -0.187 44.977 45.100 0.106 0.000 0.641 74 G HN 0.474 nan 8.290 nan 0.000 0.533 75 K N 0.764 121.265 120.400 0.169 0.000 2.123 75 K HA 0.462 4.795 4.320 0.022 0.000 0.259 75 K C 0.414 177.083 176.600 0.115 0.000 0.960 75 K CA -0.706 55.662 56.287 0.134 0.000 0.872 75 K CB 1.272 33.869 32.500 0.161 0.000 1.079 75 K HN 0.275 nan 8.250 nan 0.000 0.440 76 K N 1.922 122.358 120.400 0.060 0.000 2.412 76 K HA 0.175 4.508 4.320 0.022 0.000 0.284 76 K C -0.172 176.427 176.600 -0.002 0.000 1.046 76 K CA -0.072 56.239 56.287 0.039 0.000 0.999 76 K CB 0.320 32.831 32.500 0.018 0.000 0.941 76 K HN 0.374 nan 8.250 nan 0.000 0.474 77 L N 4.369 125.597 121.223 0.008 0.000 2.410 77 L HA 0.400 4.753 4.340 0.022 0.000 0.270 77 L C -1.765 175.081 176.870 -0.040 0.000 0.983 77 L CA -1.130 53.672 54.840 -0.063 0.000 0.822 77 L CB 1.337 43.338 42.059 -0.096 0.000 1.285 77 L HN 0.439 nan 8.230 nan 0.000 0.409 78 L N 3.896 125.074 121.223 -0.075 0.000 2.287 78 L HA 0.594 4.947 4.340 0.022 0.000 0.287 78 L C -0.613 176.218 176.870 -0.066 0.000 1.022 78 L CA 0.326 55.135 54.840 -0.050 0.000 0.814 78 L CB 1.614 43.644 42.059 -0.049 0.000 1.217 78 L HN 0.600 nan 8.230 nan 0.000 0.420 79 S N 4.899 120.576 115.700 -0.038 0.000 2.640 79 S HA 0.813 5.296 4.470 0.022 0.000 0.320 79 S C -0.659 173.930 174.600 -0.019 0.000 1.097 79 S CA -0.334 57.843 58.200 -0.038 0.000 1.092 79 S CB 0.513 63.698 63.200 -0.025 0.000 0.988 79 S HN 0.675 nan 8.310 nan 0.000 0.470 80 V N 2.431 122.332 119.914 -0.021 0.000 3.156 80 V HA 1.002 5.135 4.120 0.022 0.000 0.311 80 V C 0.619 176.707 176.094 -0.009 0.000 1.208 80 V CA -0.674 61.618 62.300 -0.012 0.000 1.063 80 V CB 0.801 32.618 31.823 -0.011 0.000 1.098 80 V HN 0.796 nan 8.190 nan 0.000 0.452 81 G N -0.879 107.918 108.800 -0.005 0.000 2.606 81 G HA2 0.394 4.367 3.960 0.022 0.000 0.252 81 G HA3 0.394 4.367 3.960 0.022 0.000 0.252 81 G C 0.687 175.588 174.900 0.001 0.000 1.206 81 G CA 0.198 45.295 45.100 -0.005 0.000 0.861 81 G HN 1.249 nan 8.290 nan 0.000 0.561 82 V N 0.216 120.133 119.914 0.004 0.000 2.490 82 V HA -0.138 3.995 4.120 0.022 0.000 0.250 82 V C 2.722 178.841 176.094 0.041 0.000 1.061 82 V CA 2.071 64.385 62.300 0.024 0.000 1.064 82 V CB -0.231 31.612 31.823 0.034 0.000 0.670 82 V HN 0.668 nan 8.190 nan 0.000 0.461 83 Q N -0.480 119.339 119.800 0.031 0.000 2.124 83 Q HA -0.186 4.167 4.340 0.022 0.000 0.202 83 Q C 2.005 178.022 176.000 0.030 0.000 0.977 83 Q CA 1.852 57.680 55.803 0.042 0.000 0.850 83 Q CB -0.528 28.225 28.738 0.026 0.000 0.901 83 Q HN 0.664 nan 8.270 nan 0.000 0.429 84 D N -0.296 120.114 120.400 0.017 0.000 2.117 84 D HA -0.105 4.548 4.640 0.022 0.000 0.197 84 D C 1.839 178.146 176.300 0.011 0.000 0.987 84 D CA 1.430 55.437 54.000 0.010 0.000 0.829 84 D CB -0.473 40.329 40.800 0.003 0.000 0.961 84 D HN 0.397 nan 8.370 nan 0.000 0.460 85 G N 0.520 109.328 108.800 0.014 0.000 2.422 85 G HA2 -0.196 3.777 3.960 0.022 0.000 0.218 85 G HA3 -0.196 3.777 3.960 0.022 0.000 0.218 85 G C 1.768 176.681 174.900 0.021 0.000 1.146 85 G CA 0.328 45.437 45.100 0.014 0.000 0.769 85 G HN 0.278 nan 8.290 nan 0.000 0.547 86 I N -0.658 119.931 120.570 0.032 0.000 2.333 86 I HA 0.026 4.209 4.170 0.022 0.000 0.246 86 I C 2.926 179.056 176.117 0.021 0.000 1.106 86 I CA 0.779 62.098 61.300 0.032 0.000 1.411 86 I CB -0.008 38.023 38.000 0.051 0.000 1.082 86 I HN 0.024 nan 8.210 nan 0.000 0.420 87 R N 0.983 121.496 120.500 0.021 0.000 2.189 87 R HA 0.045 4.398 4.340 0.022 0.000 0.203 87 R C 0.722 177.028 176.300 0.009 0.000 1.012 87 R CA 0.541 56.650 56.100 0.015 0.000 1.015 87 R CB 0.258 30.569 30.300 0.018 0.000 0.938 87 R HN 0.271 nan 8.270 nan 0.000 0.472 88 K N -0.520 119.884 120.400 0.007 0.000 3.278 88 K HA 0.275 4.608 4.320 0.022 0.000 0.200 88 K C -2.379 174.221 176.600 0.000 0.000 1.107 88 K CA -1.065 55.224 56.287 0.003 0.000 0.923 88 K CB 1.375 33.877 32.500 0.003 0.000 0.787 88 K HN -0.139 nan 8.250 nan 0.000 0.481 89 P HA -0.197 nan 4.420 nan 0.000 0.216 89 P C 0.729 178.026 177.300 -0.006 0.000 1.150 89 P CA 1.298 64.397 63.100 -0.003 0.000 0.837 89 P CB 0.324 32.023 31.700 -0.001 0.000 0.786 90 E N 0.167 120.365 120.200 -0.004 0.000 2.077 90 E HA -0.217 4.146 4.350 0.022 0.000 0.193 90 E C 2.234 178.830 176.600 -0.006 0.000 0.989 90 E CA 1.111 57.508 56.400 -0.005 0.000 0.800 90 E CB -0.325 29.373 29.700 -0.004 0.000 0.746 90 E HN 0.448 nan 8.360 nan 0.000 0.452 91 E N 1.000 121.197 120.200 -0.005 0.000 2.150 91 E HA -0.174 4.189 4.350 0.022 0.000 0.193 91 E C 2.099 178.694 176.600 -0.008 0.000 0.985 91 E CA 0.580 56.977 56.400 -0.005 0.000 0.814 91 E CB 0.012 29.710 29.700 -0.003 0.000 0.752 91 E HN 0.209 nan 8.360 nan 0.000 0.466 92 L N 0.541 121.758 121.223 -0.009 0.000 2.056 92 L HA -0.150 4.203 4.340 0.022 0.000 0.207 92 L C 2.570 179.429 176.870 -0.018 0.000 1.078 92 L CA 0.919 55.750 54.840 -0.015 0.000 0.749 92 L CB -0.374 41.675 42.059 -0.017 0.000 0.901 92 L HN 0.253 nan 8.230 nan 0.000 0.433 93 I N -0.620 119.940 120.570 -0.016 0.000 2.252 93 I HA -0.271 3.912 4.170 0.022 0.000 0.245 93 I C 2.645 178.754 176.117 -0.014 0.000 1.102 93 I CA 1.183 62.473 61.300 -0.017 0.000 1.385 93 I CB -0.168 37.823 38.000 -0.015 0.000 1.064 93 I HN 0.337 nan 8.210 nan 0.000 0.414 94 Q N 0.556 120.350 119.800 -0.011 0.000 2.084 94 Q HA -0.271 4.082 4.340 0.022 0.000 0.202 94 Q C 2.178 178.173 176.000 -0.008 0.000 0.978 94 Q CA 1.666 57.464 55.803 -0.008 0.000 0.844 94 Q CB -0.015 28.719 28.738 -0.006 0.000 0.898 94 Q HN 0.156 nan 8.270 nan 0.000 0.426 95 K N 0.491 120.886 120.400 -0.009 0.000 2.097 95 K HA -0.097 4.236 4.320 0.022 0.000 0.206 95 K C 1.728 178.321 176.600 -0.011 0.000 1.049 95 K CA 1.339 57.621 56.287 -0.009 0.000 0.933 95 K CB -0.363 32.132 32.500 -0.009 0.000 0.717 95 K HN 0.203 nan 8.250 nan 0.000 0.442 96 A N 0.323 123.133 122.820 -0.017 0.000 1.902 96 A HA -0.081 4.252 4.320 0.022 0.000 0.217 96 A C 2.062 179.636 177.584 -0.016 0.000 1.181 96 A CA 1.504 53.528 52.037 -0.022 0.000 0.623 96 A CB -0.511 18.469 19.000 -0.033 0.000 0.818 96 A HN 0.324 nan 8.150 nan 0.000 0.443 97 L N -0.780 120.436 121.223 -0.013 0.000 2.509 97 L HA 0.009 4.362 4.340 0.022 0.000 0.222 97 L C 2.071 178.938 176.870 -0.005 0.000 1.123 97 L CA 0.788 55.623 54.840 -0.009 0.000 0.856 97 L CB -0.333 41.721 42.059 -0.008 0.000 0.985 97 L HN 0.536 nan 8.230 nan 0.000 0.456 98 N N 0.499 119.196 118.700 -0.005 0.000 2.453 98 N HA -0.112 4.641 4.740 0.022 0.000 0.183 98 N C 1.473 176.983 175.510 -0.001 0.000 1.041 98 N CA 1.283 54.331 53.050 -0.002 0.000 0.900 98 N CB 0.186 38.672 38.487 -0.002 0.000 0.961 98 N HN 0.269 nan 8.380 nan 0.000 0.443 99 G N -0.321 108.478 108.800 -0.001 0.000 2.253 99 G HA2 -0.266 3.707 3.960 0.022 0.000 0.251 99 G HA3 -0.266 3.707 3.960 0.022 0.000 0.251 99 G C -0.106 174.796 174.900 0.004 0.000 0.998 99 G CA 0.372 45.472 45.100 0.001 0.000 0.621 99 G HN 0.461 nan 8.290 nan 0.000 0.524 100 D N 1.486 121.887 120.400 0.003 0.000 2.848 100 D HA 0.356 5.009 4.640 0.022 0.000 0.232 100 D C 0.997 177.301 176.300 0.006 0.000 1.107 100 D CA 0.747 54.749 54.000 0.005 0.000 1.020 100 D CB -0.727 40.075 40.800 0.003 0.000 1.148 100 D HN 0.840 nan 8.370 nan 0.000 0.453 101 I N -3.169 117.407 120.570 0.009 0.000 2.619 101 I HA 0.554 4.737 4.170 0.022 0.000 0.292 101 I C -2.829 173.302 176.117 0.023 0.000 1.100 101 I CA -2.619 58.688 61.300 0.013 0.000 1.043 101 I CB 2.352 40.355 38.000 0.005 0.000 1.239 101 I HN -0.324 nan 8.210 nan 0.000 0.420 102 P HA 0.221 nan 4.420 nan 0.000 0.272 102 P C -0.546 176.793 177.300 0.064 0.000 1.230 102 P CA -0.383 62.741 63.100 0.041 0.000 0.788 102 P CB 0.933 32.659 31.700 0.043 0.000 0.949 103 V N 2.634 122.584 119.914 0.059 0.000 2.461 103 V HA 0.089 4.222 4.120 0.022 0.000 0.275 103 V C 0.271 176.430 176.094 0.108 0.000 1.047 103 V CA -0.178 62.171 62.300 0.082 0.000 0.955 103 V CB -0.058 31.797 31.823 0.053 0.000 0.988 103 V HN 0.445 nan 8.190 nan 0.000 0.471 104 Y N 0.000 120.323 120.300 0.038 0.000 2.660 104 Y HA 0.000 4.564 4.550 0.023 0.000 0.201 104 Y CA 0.000 58.130 58.100 0.051 0.000 1.940 104 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758