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 2z31_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTGGQV ALSEEDFLTI HcNYSASGYP ALFWYVQYPG EGPQFLFRAS DATA SEQUENCE RDKEKGSSRX GFEATYNKEA TSFHLQKASV QESDSAVYYc ALSXXXXENY DATA SEQUENCE NEKITFGAGT KLQVVP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.050 0.000 2.045 1 D CA 0.000 54.036 54.000 0.060 0.000 0.868 1 D CB 0.000 40.833 40.800 0.054 0.000 0.688 2 S N -1.102 114.631 115.700 0.054 0.000 2.537 2 S HA 0.708 5.179 4.470 0.002 0.000 0.271 2 S C -1.374 173.264 174.600 0.063 0.000 1.148 2 S CA -0.800 57.431 58.200 0.051 0.000 0.868 2 S CB 1.718 64.945 63.200 0.045 0.000 1.115 2 S HN 0.219 nan 8.310 nan 0.000 0.461 3 V N 2.078 122.025 119.914 0.054 0.000 2.304 3 V HA 0.577 4.698 4.120 0.002 0.000 0.278 3 V C 0.331 176.463 176.094 0.065 0.000 1.018 3 V CA -0.323 62.011 62.300 0.056 0.000 0.814 3 V CB 0.997 32.820 31.823 -0.001 0.000 1.021 3 V HN 1.049 nan 8.190 nan 0.000 0.440 4 T N 5.200 119.799 114.554 0.075 0.000 2.806 4 T HA 0.632 4.983 4.350 0.002 0.000 0.290 4 T C -0.439 174.327 174.700 0.109 0.000 0.966 4 T CA -0.374 61.773 62.100 0.079 0.000 1.060 4 T CB 0.963 69.869 68.868 0.063 0.000 0.927 4 T HN 0.859 nan 8.240 nan 0.000 0.485 5 Q N 2.772 122.639 119.800 0.112 0.000 2.421 5 Q HA 0.457 4.798 4.340 0.002 0.000 0.280 5 Q C -0.410 175.683 176.000 0.156 0.000 1.085 5 Q CA -1.026 54.873 55.803 0.160 0.000 0.807 5 Q CB 1.237 30.062 28.738 0.145 0.000 1.405 5 Q HN 0.549 nan 8.270 nan 0.000 0.419 6 T N 1.815 116.497 114.554 0.214 0.000 2.657 6 T HA -0.010 4.341 4.350 0.002 0.000 0.245 6 T C 1.219 175.990 174.700 0.118 0.000 1.021 6 T CA 1.523 63.737 62.100 0.190 0.000 1.155 6 T CB -0.606 68.406 68.868 0.240 0.000 1.022 6 T HN 0.899 nan 8.240 nan 0.000 0.477 7 G N 4.509 113.363 108.800 0.090 0.000 2.901 7 G HA2 -0.161 3.800 3.960 0.002 0.000 1.000 7 G HA3 -0.161 3.800 3.960 0.002 0.000 1.000 7 G C 1.170 176.098 174.900 0.047 0.000 1.121 7 G CA 0.801 45.937 45.100 0.059 0.000 0.808 7 G HN 1.349 nan 8.290 nan 0.000 0.911 8 G N -1.928 106.892 108.800 0.034 0.000 2.766 8 G HA2 0.425 4.386 3.960 0.002 0.000 0.201 8 G HA3 0.425 4.386 3.960 0.002 0.000 0.201 8 G C 0.608 175.517 174.900 0.015 0.000 1.177 8 G CA 1.050 46.162 45.100 0.020 0.000 0.773 8 G HN 0.756 nan 8.290 nan 0.000 0.648 9 Q N 0.479 120.291 119.800 0.019 0.000 2.356 9 Q HA 0.608 4.950 4.340 0.002 0.000 0.270 9 Q C -1.796 174.217 176.000 0.021 0.000 1.058 9 Q CA -0.433 55.381 55.803 0.018 0.000 0.802 9 Q CB 2.854 31.601 28.738 0.014 0.000 1.303 9 Q HN 0.095 nan 8.270 nan 0.000 0.444 10 V N 1.478 121.404 119.914 0.020 0.000 2.769 10 V HA 0.881 5.002 4.120 0.002 0.000 0.312 10 V C -0.935 175.168 176.094 0.014 0.000 1.061 10 V CA -0.736 61.574 62.300 0.015 0.000 0.931 10 V CB 1.836 33.663 31.823 0.005 0.000 1.010 10 V HN 0.855 nan 8.190 nan 0.000 0.433 11 A N 4.626 127.454 122.820 0.012 0.000 2.343 11 A HA 0.924 5.245 4.320 0.002 0.000 0.308 11 A C -1.174 176.415 177.584 0.009 0.000 1.092 11 A CA -0.417 51.628 52.037 0.013 0.000 0.751 11 A CB 1.027 20.036 19.000 0.015 0.000 1.203 11 A HN 0.734 nan 8.150 nan 0.000 0.452 12 L N 0.895 122.122 121.223 0.007 0.000 2.283 12 L HA 0.627 4.969 4.340 0.002 0.000 0.259 12 L C 0.225 177.100 176.870 0.007 0.000 1.027 12 L CA -0.835 54.006 54.840 0.003 0.000 0.828 12 L CB 2.395 44.446 42.059 -0.013 0.000 1.380 12 L HN 0.666 nan 8.230 nan 0.000 0.425 13 S N -0.567 115.137 115.700 0.007 0.000 2.651 13 S HA 0.309 4.780 4.470 0.002 0.000 0.291 13 S C -0.525 174.078 174.600 0.005 0.000 1.141 13 S CA -0.755 57.450 58.200 0.008 0.000 1.027 13 S CB 1.483 64.688 63.200 0.009 0.000 1.043 13 S HN 0.425 nan 8.310 nan 0.000 0.530 14 E N 1.238 121.441 120.200 0.006 0.000 2.418 14 E HA 0.018 4.369 4.350 0.002 0.000 0.261 14 E C 0.053 176.651 176.600 -0.002 0.000 1.070 14 E CA 0.172 56.573 56.400 0.001 0.000 0.931 14 E CB 0.224 29.926 29.700 0.005 0.000 0.954 14 E HN 0.547 nan 8.360 nan 0.000 0.439 15 E N -0.207 119.986 120.200 -0.011 0.000 4.071 15 E HA -0.180 4.171 4.350 0.002 0.000 0.355 15 E C -0.478 176.127 176.600 0.008 0.000 0.653 15 E CA 1.103 57.499 56.400 -0.006 0.000 1.298 15 E CB -1.029 28.671 29.700 0.001 0.000 1.712 15 E HN 0.525 nan 8.360 nan 0.000 0.416 16 D N -0.423 119.980 120.400 0.004 0.000 2.384 16 D HA 0.300 4.942 4.640 0.002 0.000 0.244 16 D C -0.061 176.263 176.300 0.039 0.000 1.251 16 D CA -0.060 53.958 54.000 0.031 0.000 0.961 16 D CB 0.185 40.994 40.800 0.015 0.000 1.116 16 D HN -0.048 nan 8.370 nan 0.000 0.484 17 F N 1.085 120.995 119.950 -0.067 0.000 2.385 17 F HA 0.306 4.834 4.527 0.002 0.000 0.360 17 F C -0.543 175.196 175.800 -0.103 0.000 1.122 17 F CA -1.071 56.876 58.000 -0.088 0.000 1.090 17 F CB 0.627 39.582 39.000 -0.076 0.000 1.150 17 F HN 0.047 nan 8.300 nan 0.000 0.472 18 L N 5.897 126.654 121.223 -0.777 0.000 2.371 18 L HA 0.531 4.872 4.340 0.002 0.000 0.272 18 L C -0.646 175.830 176.870 -0.656 0.000 1.124 18 L CA 0.399 54.891 54.840 -0.580 0.000 0.816 18 L CB 1.118 42.892 42.059 -0.475 0.000 1.129 18 L HN 0.694 nan 8.230 nan 0.000 0.448 19 T N 6.382 120.706 114.554 -0.382 0.000 3.335 19 T HA 0.485 4.836 4.350 0.002 0.000 0.321 19 T C -0.544 173.900 174.700 -0.426 0.000 0.960 19 T CA -0.194 61.695 62.100 -0.352 0.000 1.034 19 T CB 0.421 69.182 68.868 -0.178 0.000 1.040 19 T HN 0.420 nan 8.240 nan 0.000 0.454 20 I N 4.050 124.359 120.570 -0.435 0.000 2.382 20 I HA 0.317 4.488 4.170 0.002 0.000 0.286 20 I C 0.135 176.180 176.117 -0.119 0.000 1.002 20 I CA -0.957 60.169 61.300 -0.292 0.000 1.135 20 I CB 1.094 38.946 38.000 -0.247 0.000 1.288 20 I HN 0.568 nan 8.210 nan 0.000 0.448 21 H N 4.372 123.541 119.070 0.166 0.000 2.732 21 H HA 0.249 4.806 4.556 0.002 0.000 0.351 21 H C -0.473 175.134 175.328 0.466 0.000 1.090 21 H CA -0.242 55.986 56.048 0.301 0.000 1.431 21 H CB 1.861 31.662 29.762 0.065 0.000 1.447 21 H HN 0.553 nan 8.280 nan 0.000 0.582 22 c N 4.126 123.166 118.600 0.733 0.000 2.716 22 c HA 0.359 4.930 4.570 0.002 0.000 0.366 22 c C -1.113 173.160 174.090 0.305 0.000 1.073 22 c CA -0.664 55.915 56.329 0.417 0.000 1.260 22 c CB -0.141 42.568 42.510 0.331 0.000 1.755 22 c HN 0.916 nan 8.230 nan 0.000 0.475 23 N N 2.961 121.794 118.700 0.222 0.000 2.265 23 N HA 0.817 5.559 4.740 0.002 0.000 0.300 23 N C -1.401 174.180 175.510 0.118 0.000 1.148 23 N CA -0.468 52.656 53.050 0.122 0.000 0.772 23 N CB 1.574 40.104 38.487 0.071 0.000 1.434 23 N HN 0.739 nan 8.380 nan 0.000 0.481 24 Y N -1.989 118.290 120.300 -0.036 0.000 2.576 24 Y HA 0.789 5.341 4.550 0.003 0.000 0.346 24 Y C -0.583 175.291 175.900 -0.044 0.000 1.018 24 Y CA -1.272 56.792 58.100 -0.060 0.000 1.050 24 Y CB 1.630 40.013 38.460 -0.129 0.000 1.280 24 Y HN 0.345 nan 8.280 nan 0.000 0.474 25 S N 1.658 117.397 115.700 0.064 0.000 2.542 25 S HA 0.821 5.292 4.470 0.002 0.000 0.245 25 S C -1.035 173.626 174.600 0.102 0.000 1.325 25 S CA -0.140 58.060 58.200 0.000 0.000 1.176 25 S CB -0.639 62.558 63.200 -0.004 0.000 1.045 25 S HN 1.106 nan 8.310 nan 0.000 0.481 26 A N 2.627 125.547 122.820 0.167 0.000 2.354 26 A HA 0.783 5.104 4.320 0.002 0.000 0.321 26 A C 0.844 178.500 177.584 0.120 0.000 1.125 26 A CA -0.564 51.565 52.037 0.154 0.000 0.799 26 A CB 1.365 20.472 19.000 0.179 0.000 1.293 26 A HN 0.602 nan 8.150 nan 0.000 0.452 27 S N -0.166 115.617 115.700 0.139 0.000 2.470 27 S HA 0.235 4.707 4.470 0.002 0.000 0.222 27 S C 1.136 175.849 174.600 0.189 0.000 1.024 27 S CA 0.892 59.186 58.200 0.158 0.000 0.931 27 S CB 0.105 63.422 63.200 0.194 0.000 0.791 27 S HN 1.080 nan 8.310 nan 0.000 0.513 28 G N -0.854 108.074 108.800 0.213 0.000 3.135 28 G HA2 0.487 4.448 3.960 0.002 0.000 0.159 28 G HA3 0.487 4.448 3.960 0.002 0.000 0.159 28 G C -1.332 173.665 174.900 0.161 0.000 1.244 28 G CA -0.571 44.666 45.100 0.228 0.000 0.965 28 G HN 0.333 nan 8.290 nan 0.000 0.599 29 Y N 2.609 122.927 120.300 0.030 0.000 2.721 29 Y HA 0.412 4.964 4.550 0.003 0.000 0.328 29 Y C -2.105 173.758 175.900 -0.063 0.000 1.003 29 Y CA -2.346 55.763 58.100 0.015 0.000 1.275 29 Y CB 1.792 40.255 38.460 0.006 0.000 1.097 29 Y HN 0.233 nan 8.280 nan 0.000 0.514 30 P HA 0.287 nan 4.420 nan 0.000 0.282 30 P C -1.078 176.139 177.300 -0.138 0.000 1.259 30 P CA -0.322 62.717 63.100 -0.101 0.000 0.826 30 P CB 1.914 33.462 31.700 -0.254 0.000 1.064 31 A N 2.906 125.541 122.820 -0.308 0.000 2.304 31 A HA 0.629 4.950 4.320 0.002 0.000 0.301 31 A C -0.127 176.820 177.584 -1.061 0.000 1.132 31 A CA -0.669 51.076 52.037 -0.485 0.000 0.819 31 A CB 0.012 18.784 19.000 -0.379 0.000 1.094 31 A HN 0.523 nan 8.150 nan 0.000 0.492 32 L N 1.473 121.940 121.223 -1.260 0.000 2.362 32 L HA 0.799 5.140 4.340 0.002 0.000 0.271 32 L C -1.000 175.097 176.870 -1.288 0.000 1.002 32 L CA -0.447 53.467 54.840 -1.544 0.000 0.818 32 L CB 1.621 42.448 42.059 -2.052 0.000 1.298 32 L HN 0.786 nan 8.230 nan 0.000 0.420 33 F N -1.012 118.803 119.950 -0.225 0.000 2.869 33 F HA 0.658 5.186 4.527 0.001 0.000 0.325 33 F C -1.262 174.502 175.800 -0.060 0.000 1.184 33 F CA -1.437 56.601 58.000 0.062 0.000 0.951 33 F CB 1.094 40.075 39.000 -0.032 0.000 1.421 33 F HN 0.233 nan 8.300 nan 0.000 0.501 34 W N -0.096 121.163 121.300 -0.068 0.000 3.129 34 W HA 0.683 5.344 4.660 0.001 0.000 0.333 34 W C -1.804 174.487 176.519 -0.380 0.000 1.141 34 W CA -0.463 56.754 57.345 -0.214 0.000 1.224 34 W CB 1.841 30.927 29.460 -0.624 0.000 1.393 34 W HN 0.295 nan 8.180 nan 0.000 0.499 35 Y N 1.103 121.484 120.300 0.135 0.000 2.602 35 Y HA 0.747 5.298 4.550 0.002 0.000 0.342 35 Y C -0.102 175.811 175.900 0.022 0.000 1.029 35 Y CA -1.387 56.749 58.100 0.060 0.000 1.080 35 Y CB 1.757 40.322 38.460 0.174 0.000 1.284 35 Y HN 0.038 nan 8.280 nan 0.000 0.485 36 V N 0.880 120.808 119.914 0.023 0.000 2.735 36 V HA 0.486 4.608 4.120 0.002 0.000 0.310 36 V C -0.973 174.957 176.094 -0.274 0.000 1.061 36 V CA -1.095 60.980 62.300 -0.374 0.000 0.913 36 V CB 1.780 33.219 31.823 -0.640 0.000 1.005 36 V HN 0.731 nan 8.190 nan 0.000 0.428 37 Q N 2.189 121.748 119.800 -0.402 0.000 2.607 37 Q HA 0.442 4.783 4.340 0.002 0.000 0.247 37 Q C -1.545 174.274 176.000 -0.301 0.000 1.033 37 Q CA -0.505 55.177 55.803 -0.201 0.000 0.769 37 Q CB 0.715 29.452 28.738 -0.002 0.000 1.169 37 Q HN 0.730 nan 8.270 nan 0.000 0.508 38 Y N 2.481 122.729 120.300 -0.087 0.000 2.457 38 Y HA 0.171 4.722 4.550 0.002 0.000 0.341 38 Y C -1.764 174.113 175.900 -0.037 0.000 1.240 38 Y CA -1.623 56.437 58.100 -0.067 0.000 1.437 38 Y CB 0.136 38.571 38.460 -0.041 0.000 1.328 38 Y HN 0.549 nan 8.280 nan 0.000 0.588 39 P HA 0.022 nan 4.420 nan 0.000 0.258 39 P C 0.518 177.855 177.300 0.062 0.000 1.172 39 P CA 1.870 65.015 63.100 0.075 0.000 0.762 39 P CB 0.154 31.899 31.700 0.075 0.000 0.764 40 G N 2.041 110.863 108.800 0.036 0.000 2.162 40 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 40 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 40 G C 0.088 175.003 174.900 0.026 0.000 0.976 40 G CA 0.022 45.137 45.100 0.026 0.000 0.655 40 G HN 0.553 nan 8.290 nan 0.000 0.533 41 E N -0.743 119.479 120.200 0.037 0.000 2.396 41 E HA 0.635 4.987 4.350 0.002 0.000 0.251 41 E C 0.637 177.244 176.600 0.012 0.000 0.949 41 E CA -0.694 55.727 56.400 0.035 0.000 0.834 41 E CB 1.037 30.780 29.700 0.072 0.000 1.309 41 E HN 0.362 nan 8.360 nan 0.000 0.405 42 G N 0.653 109.457 108.800 0.006 0.000 2.437 42 G HA2 0.471 4.432 3.960 0.002 0.000 0.319 42 G HA3 0.471 4.432 3.960 0.002 0.000 0.319 42 G C -2.508 172.383 174.900 -0.014 0.000 1.158 42 G CA -1.170 43.912 45.100 -0.030 0.000 0.899 42 G HN 0.150 nan 8.290 nan 0.000 0.502 43 P HA 0.195 nan 4.420 nan 0.000 0.271 43 P C -0.581 176.787 177.300 0.112 0.000 1.238 43 P CA 0.010 63.099 63.100 -0.019 0.000 0.794 43 P CB 0.417 31.993 31.700 -0.206 0.000 0.959 44 Q N -0.301 119.655 119.800 0.259 0.000 2.386 44 Q HA 0.449 4.790 4.340 0.002 0.000 0.274 44 Q C -1.184 175.010 176.000 0.322 0.000 1.011 44 Q CA -0.901 55.102 55.803 0.334 0.000 0.867 44 Q CB 0.575 29.436 28.738 0.205 0.000 1.409 44 Q HN 0.218 nan 8.270 nan 0.000 0.395 45 F N 1.988 121.932 119.950 -0.010 0.000 2.628 45 F HA 0.042 4.571 4.527 0.003 0.000 0.362 45 F C -0.090 175.531 175.800 -0.298 0.000 1.148 45 F CA 0.462 58.103 58.000 -0.599 0.000 1.352 45 F CB 0.756 39.554 39.000 -0.336 0.000 1.081 45 F HN 0.760 nan 8.300 nan 0.000 0.605 46 L N 5.239 125.776 121.223 -1.143 0.000 2.666 46 L HA 0.439 4.780 4.340 0.002 0.000 0.184 46 L C -0.977 175.521 176.870 -0.621 0.000 1.092 46 L CA 0.568 55.025 54.840 -0.639 0.000 0.857 46 L CB 0.165 41.835 42.059 -0.649 0.000 1.281 46 L HN 0.653 nan 8.230 nan 0.000 0.489 47 F N -1.395 117.931 119.950 -1.039 0.000 2.793 47 F HA 0.535 5.062 4.527 0.001 0.000 0.316 47 F C -0.563 175.154 175.800 -0.138 0.000 1.147 47 F CA -1.589 56.163 58.000 -0.413 0.000 0.930 47 F CB 0.309 39.314 39.000 0.008 0.000 1.277 47 F HN 0.104 nan 8.300 nan 0.000 0.443 48 R N 2.293 123.217 120.500 0.706 0.000 3.055 48 R HA 1.040 5.381 4.340 0.002 0.000 0.231 48 R C -1.556 175.031 176.300 0.480 0.000 1.443 48 R CA -0.972 55.517 56.100 0.647 0.000 1.063 48 R CB 1.848 32.587 30.300 0.731 0.000 1.514 48 R HN 1.705 nan 8.270 nan 0.000 0.510 49 A N 0.008 122.942 122.820 0.189 0.000 2.511 49 A HA 0.368 4.690 4.320 0.002 0.000 0.292 49 A C -0.708 176.908 177.584 0.053 0.000 1.045 49 A CA -0.790 51.343 52.037 0.160 0.000 0.870 49 A CB 1.691 20.845 19.000 0.257 0.000 1.361 49 A HN 0.646 nan 8.150 nan 0.000 0.396 50 S N 0.682 116.413 115.700 0.051 0.000 2.524 50 S HA 0.174 4.645 4.470 0.002 0.000 0.216 50 S C 0.644 175.137 174.600 -0.178 0.000 0.987 50 S CA 0.686 58.862 58.200 -0.040 0.000 0.909 50 S CB -0.001 63.157 63.200 -0.071 0.000 0.781 50 S HN 0.794 nan 8.310 nan 0.000 0.521 51 R N 0.537 120.874 120.500 -0.272 0.000 2.680 51 R HA 0.400 4.741 4.340 0.002 0.000 0.269 51 R C -1.895 173.975 176.300 -0.716 0.000 1.026 51 R CA -0.989 54.770 56.100 -0.567 0.000 0.889 51 R CB 0.280 30.365 30.300 -0.358 0.000 1.241 51 R HN -0.122 nan 8.270 nan 0.000 0.463 52 D N 1.480 121.446 120.400 -0.724 0.000 2.648 52 D HA -0.047 4.594 4.640 0.002 0.000 0.229 52 D C -0.037 176.204 176.300 -0.099 0.000 1.119 52 D CA 1.458 55.222 54.000 -0.393 0.000 0.850 52 D CB 0.454 41.177 40.800 -0.128 0.000 1.169 52 D HN 0.678 nan 8.370 nan 0.000 0.489 53 K N 0.219 120.653 120.400 0.056 0.000 3.615 53 K HA -0.241 4.080 4.320 0.002 0.000 0.264 53 K C 0.200 176.859 176.600 0.098 0.000 1.090 53 K CA 1.060 57.399 56.287 0.086 0.000 1.058 53 K CB -1.055 31.469 32.500 0.041 0.000 1.304 53 K HN 0.675 nan 8.250 nan 0.000 0.513 54 E N 2.292 122.544 120.200 0.087 0.000 2.413 54 E HA 0.053 4.404 4.350 0.002 0.000 0.263 54 E C -0.462 176.244 176.600 0.176 0.000 1.015 54 E CA 0.225 56.686 56.400 0.102 0.000 0.916 54 E CB 0.687 30.433 29.700 0.077 0.000 0.947 54 E HN 0.136 nan 8.360 nan 0.000 0.440 55 K N 2.585 123.046 120.400 0.102 0.000 2.270 55 K HA 0.510 4.832 4.320 0.002 0.000 0.255 55 K C -0.829 175.747 176.600 -0.039 0.000 0.936 55 K CA -0.673 55.647 56.287 0.055 0.000 0.809 55 K CB 1.652 34.151 32.500 -0.003 0.000 1.131 55 K HN 0.520 nan 8.250 nan 0.000 0.427 56 G N 1.105 109.776 108.800 -0.215 0.000 2.448 56 G HA2 0.519 4.480 3.960 0.002 0.000 0.324 56 G HA3 0.519 4.480 3.960 0.002 0.000 0.324 56 G C -1.111 173.010 174.900 -1.298 0.000 1.203 56 G CA -0.618 44.146 45.100 -0.560 0.000 0.954 56 G HN 0.669 nan 8.290 nan 0.000 0.480 57 S N -0.798 114.394 115.700 -0.846 0.000 2.651 57 S HA 0.875 5.346 4.470 0.002 0.000 0.279 57 S C -0.734 173.897 174.600 0.052 0.000 1.148 57 S CA -0.560 57.338 58.200 -0.504 0.000 0.837 57 S CB 2.142 65.221 63.200 -0.202 0.000 1.138 57 S HN 1.689 nan 8.310 nan 0.000 0.478 58 S N 0.528 116.386 115.700 0.263 0.000 2.697 58 S HA 0.424 4.895 4.470 0.002 0.000 0.313 58 S C -0.752 174.047 174.600 0.332 0.000 0.954 58 S CA -0.561 57.834 58.200 0.324 0.000 0.831 58 S CB 0.463 63.916 63.200 0.422 0.000 1.030 58 S HN 1.129 nan 8.310 nan 0.000 0.466 62 F N 2.229 122.187 119.950 0.014 0.000 2.384 62 F HA 0.601 5.129 4.527 0.001 0.000 0.338 62 F C 0.690 176.533 175.800 0.070 0.000 1.103 62 F CA -0.203 57.798 58.000 0.001 0.000 1.157 62 F CB 1.336 40.353 39.000 0.029 0.000 1.167 62 F HN 0.283 nan 8.300 nan 0.000 0.529 63 E N 1.505 121.783 120.200 0.130 0.000 2.392 63 E HA 0.843 5.194 4.350 0.002 0.000 0.279 63 E C -2.063 174.446 176.600 -0.151 0.000 0.964 63 E CA -1.348 54.942 56.400 -0.184 0.000 0.777 63 E CB 2.100 31.682 29.700 -0.196 0.000 1.249 63 E HN 0.685 nan 8.360 nan 0.000 0.449 64 A N 1.449 124.081 122.820 -0.313 0.000 2.517 64 A HA 0.613 4.934 4.320 0.002 0.000 0.297 64 A C -1.058 176.447 177.584 -0.133 0.000 1.050 64 A CA -0.730 51.139 52.037 -0.280 0.000 0.694 64 A CB 2.138 20.782 19.000 -0.593 0.000 1.277 64 A HN 0.472 nan 8.150 nan 0.000 0.400 65 T N 2.066 116.651 114.554 0.052 0.000 2.758 65 T HA 0.386 4.737 4.350 0.002 0.000 0.285 65 T C -0.625 174.367 174.700 0.487 0.000 0.981 65 T CA 0.021 62.272 62.100 0.252 0.000 0.965 65 T CB 0.353 69.320 68.868 0.165 0.000 0.927 65 T HN 0.465 nan 8.240 nan 0.000 0.448 66 Y N 4.569 125.125 120.300 0.426 0.000 2.713 66 Y HA 0.094 4.645 4.550 0.002 0.000 0.341 66 Y C 0.555 176.580 175.900 0.208 0.000 1.167 66 Y CA -0.523 57.754 58.100 0.295 0.000 1.503 66 Y CB -0.101 38.417 38.460 0.097 0.000 1.199 66 Y HN 0.509 nan 8.280 nan 0.000 0.525 67 N N 6.246 125.242 118.700 0.493 0.000 2.706 67 N HA 0.081 4.822 4.740 0.002 0.000 0.240 67 N C 0.749 176.474 175.510 0.358 0.000 1.039 67 N CA -0.213 53.047 53.050 0.350 0.000 0.888 67 N CB 0.678 39.291 38.487 0.209 0.000 1.128 67 N HN 0.809 nan 8.380 nan 0.000 0.512 68 K N 1.865 122.500 120.400 0.391 0.000 2.209 68 K HA -0.125 4.197 4.320 0.002 0.000 0.204 68 K C 1.329 177.993 176.600 0.107 0.000 1.048 68 K CA 1.144 57.605 56.287 0.291 0.000 0.940 68 K CB 0.280 32.846 32.500 0.110 0.000 0.729 68 K HN 0.582 nan 8.250 nan 0.000 0.451 69 E N -0.363 119.889 120.200 0.086 0.000 2.047 69 E HA -0.139 4.212 4.350 0.002 0.000 0.191 69 E C 0.829 177.437 176.600 0.013 0.000 0.987 69 E CA 1.187 57.610 56.400 0.038 0.000 0.799 69 E CB -0.007 29.722 29.700 0.048 0.000 0.752 69 E HN 0.363 nan 8.360 nan 0.000 0.449 70 A N 0.451 123.288 122.820 0.028 0.000 2.545 70 A HA 0.141 4.462 4.320 0.002 0.000 0.277 70 A C 0.411 177.950 177.584 -0.074 0.000 1.301 70 A CA 0.465 52.504 52.037 0.002 0.000 0.935 70 A CB -0.333 18.705 19.000 0.064 0.000 1.093 70 A HN 0.270 nan 8.150 nan 0.000 0.519 71 T N -0.108 114.360 114.554 -0.144 0.000 3.558 71 T HA -0.179 4.172 4.350 0.002 0.000 0.391 71 T C 0.286 174.810 174.700 -0.293 0.000 0.766 71 T CA 0.733 62.526 62.100 -0.511 0.000 1.951 71 T CB -2.884 65.410 68.868 -0.957 0.000 1.743 71 T HN 1.582 nan 8.240 nan 0.000 0.688 72 S N -0.456 115.267 115.700 0.038 0.000 2.600 72 S HA 0.824 5.295 4.470 0.002 0.000 0.300 72 S C -0.742 173.907 174.600 0.083 0.000 1.087 72 S CA -1.151 57.007 58.200 -0.071 0.000 0.965 72 S CB 2.265 65.233 63.200 -0.386 0.000 1.089 72 S HN 0.565 nan 8.310 nan 0.000 0.496 73 F N 1.959 121.785 119.950 -0.206 0.000 2.505 73 F HA 0.302 4.830 4.527 0.001 0.000 0.383 73 F C -0.339 175.636 175.800 0.292 0.000 1.509 73 F CA -0.709 57.312 58.000 0.034 0.000 1.101 73 F CB -0.066 38.934 39.000 -0.001 0.000 1.367 73 F HN 0.723 nan 8.300 nan 0.000 0.523 74 H N 2.073 121.296 119.070 0.255 0.000 3.107 74 H HA 0.084 4.641 4.556 0.002 0.000 0.301 74 H C 0.047 175.310 175.328 -0.108 0.000 0.981 74 H CA 0.142 56.273 56.048 0.139 0.000 1.443 74 H CB 0.862 30.701 29.762 0.129 0.000 1.479 74 H HN 0.338 nan 8.280 nan 0.000 0.564 75 L N 4.108 125.210 121.223 -0.202 0.000 2.331 75 L HA 0.166 4.507 4.340 0.002 0.000 0.278 75 L C -0.079 176.550 176.870 -0.401 0.000 1.106 75 L CA 0.242 54.702 54.840 -0.633 0.000 0.824 75 L CB 0.475 41.612 42.059 -1.536 0.000 1.142 75 L HN 0.590 nan 8.230 nan 0.000 0.443 76 Q N 4.787 124.411 119.800 -0.294 0.000 2.359 76 Q HA 0.491 4.833 4.340 0.002 0.000 0.274 76 Q C -1.416 174.344 176.000 -0.400 0.000 1.074 76 Q CA -0.939 54.665 55.803 -0.332 0.000 0.810 76 Q CB 2.904 31.587 28.738 -0.093 0.000 1.342 76 Q HN 0.554 nan 8.270 nan 0.000 0.427 77 K N 0.379 120.343 120.400 -0.727 0.000 2.469 77 K HA 0.652 4.973 4.320 0.002 0.000 0.254 77 K C 0.063 176.251 176.600 -0.686 0.000 0.939 77 K CA -0.149 55.717 56.287 -0.702 0.000 0.812 77 K CB 1.627 33.550 32.500 -0.961 0.000 1.301 77 K HN 0.661 nan 8.250 nan 0.000 0.433 78 A N 1.995 124.603 122.820 -0.353 0.000 2.200 78 A HA -0.137 4.184 4.320 0.002 0.000 0.210 78 A C 0.343 177.870 177.584 -0.095 0.000 1.266 78 A CA 2.022 53.992 52.037 -0.111 0.000 0.839 78 A CB -0.960 17.972 19.000 -0.113 0.000 0.813 78 A HN 0.855 nan 8.150 nan 0.000 0.520 79 S N -1.376 114.240 115.700 -0.140 0.000 2.672 79 S HA 0.541 5.013 4.470 0.002 0.000 0.291 79 S C -0.485 174.025 174.600 -0.151 0.000 1.145 79 S CA -0.328 57.813 58.200 -0.098 0.000 1.013 79 S CB 1.069 64.248 63.200 -0.034 0.000 1.017 79 S HN 1.550 nan 8.310 nan 0.000 0.487 80 V N 1.169 120.990 119.914 -0.155 0.000 2.963 80 V HA 0.555 4.676 4.120 0.002 0.000 0.306 80 V C -0.243 175.824 176.094 -0.046 0.000 1.077 80 V CA -0.248 61.980 62.300 -0.121 0.000 1.124 80 V CB 0.459 32.228 31.823 -0.090 0.000 0.987 80 V HN 0.897 nan 8.190 nan 0.000 0.487 81 Q N 1.093 120.891 119.800 -0.004 0.000 2.345 81 Q HA 0.361 4.702 4.340 0.002 0.000 0.268 81 Q C 0.852 176.887 176.000 0.057 0.000 1.054 81 Q CA -0.550 55.265 55.803 0.021 0.000 0.835 81 Q CB 1.872 30.623 28.738 0.021 0.000 1.339 81 Q HN 0.962 nan 8.270 nan 0.000 0.447 82 E N 0.753 120.980 120.200 0.045 0.000 2.208 82 E HA -0.227 4.124 4.350 0.002 0.000 0.202 82 E C 0.911 177.563 176.600 0.086 0.000 1.014 82 E CA 1.759 58.192 56.400 0.057 0.000 0.819 82 E CB 0.376 30.099 29.700 0.039 0.000 0.735 82 E HN 0.621 nan 8.360 nan 0.000 0.469 83 S N -0.182 115.572 115.700 0.089 0.000 2.603 83 S HA -0.033 4.439 4.470 0.002 0.000 0.220 83 S C 1.088 175.830 174.600 0.236 0.000 0.967 83 S CA 0.314 58.581 58.200 0.112 0.000 0.920 83 S CB 0.258 63.487 63.200 0.048 0.000 0.773 83 S HN 0.138 nan 8.310 nan 0.000 0.529 84 D N 2.054 122.609 120.400 0.258 0.000 2.317 84 D HA 0.094 4.735 4.640 0.002 0.000 0.211 84 D C 0.022 176.547 176.300 0.376 0.000 0.966 84 D CA 0.312 54.558 54.000 0.410 0.000 0.876 84 D CB -0.121 40.889 40.800 0.351 0.000 0.927 84 D HN 0.316 nan 8.370 nan 0.000 0.519 85 S N 0.794 116.643 115.700 0.247 0.000 2.670 85 S HA 0.331 4.802 4.470 0.002 0.000 0.308 85 S C 0.305 174.970 174.600 0.109 0.000 1.232 85 S CA -0.090 58.213 58.200 0.172 0.000 1.126 85 S CB 0.408 63.678 63.200 0.117 0.000 0.897 85 S HN 0.328 nan 8.310 nan 0.000 0.508 86 A N 3.516 126.332 122.820 -0.006 0.000 2.511 86 A HA 0.670 4.991 4.320 0.002 0.000 0.293 86 A C -1.266 176.114 177.584 -0.341 0.000 1.098 86 A CA -0.735 51.113 52.037 -0.316 0.000 0.643 86 A CB 0.806 19.266 19.000 -0.899 0.000 1.302 86 A HN 0.479 nan 8.150 nan 0.000 0.446 87 V N 1.002 120.648 119.914 -0.447 0.000 2.370 87 V HA 0.436 4.557 4.120 0.002 0.000 0.279 87 V C -1.291 174.473 176.094 -0.549 0.000 1.029 87 V CA -0.117 61.969 62.300 -0.357 0.000 0.870 87 V CB 0.578 32.232 31.823 -0.281 0.000 0.984 87 V HN 0.631 nan 8.190 nan 0.000 0.451 88 Y N 4.289 124.452 120.300 -0.229 0.000 2.335 88 Y HA 0.540 5.090 4.550 0.002 0.000 0.339 88 Y C -0.299 175.589 175.900 -0.020 0.000 0.987 88 Y CA -0.537 57.533 58.100 -0.050 0.000 1.140 88 Y CB 0.997 39.461 38.460 0.006 0.000 1.173 88 Y HN 0.519 nan 8.280 nan 0.000 0.486 89 Y N 1.939 122.419 120.300 0.299 0.000 2.341 89 Y HA 0.436 4.987 4.550 0.002 0.000 0.337 89 Y C 0.110 175.984 175.900 -0.043 0.000 1.014 89 Y CA -0.823 57.390 58.100 0.189 0.000 1.111 89 Y CB 1.358 39.956 38.460 0.230 0.000 1.194 89 Y HN 0.640 nan 8.280 nan 0.000 0.462 90 c N 3.322 121.771 118.600 -0.253 0.000 2.366 90 c HA 0.973 5.545 4.570 0.002 0.000 0.345 90 c C -0.169 173.724 174.090 -0.329 0.000 1.209 90 c CA -0.103 55.712 56.329 -0.858 0.000 2.050 90 c CB -0.580 41.315 42.510 -1.024 0.000 2.359 90 c HN 0.957 nan 8.230 nan 0.000 0.527 91 A N 3.842 126.456 122.820 -0.342 0.000 2.599 91 A HA 0.858 5.179 4.320 0.002 0.000 0.290 91 A C -1.471 176.000 177.584 -0.189 0.000 1.101 91 A CA -0.351 51.493 52.037 -0.322 0.000 0.674 91 A CB 1.010 19.511 19.000 -0.831 0.000 1.277 91 A HN 1.758 nan 8.150 nan 0.000 0.419 92 L N -1.768 119.349 121.223 -0.176 0.000 2.397 92 L HA 1.030 5.372 4.340 0.002 0.000 0.251 92 L C -0.215 176.656 176.870 0.003 0.000 1.064 92 L CA 0.029 54.724 54.840 -0.241 0.000 0.859 92 L CB 1.441 43.268 42.059 -0.387 0.000 1.468 92 L HN 1.670 nan 8.230 nan 0.000 0.411 99 N N -0.301 118.159 118.700 -0.400 0.000 2.313 99 N HA 0.051 4.792 4.740 0.002 0.000 0.207 99 N C 0.488 176.028 175.510 0.050 0.000 1.141 99 N CA 0.201 53.184 53.050 -0.112 0.000 0.830 99 N CB 0.105 38.588 38.487 -0.007 0.000 1.008 99 N HN 0.168 nan 8.380 nan 0.000 0.481 100 Y N 0.702 121.019 120.300 0.027 0.000 2.197 100 Y HA 0.284 4.835 4.550 0.002 0.000 0.281 100 Y C 1.586 177.497 175.900 0.018 0.000 1.099 100 Y CA -0.016 58.098 58.100 0.023 0.000 1.092 100 Y CB -0.437 38.036 38.460 0.023 0.000 1.028 100 Y HN 0.143 nan 8.280 nan 0.000 0.489 101 N N -4.527 114.236 118.700 0.106 0.000 2.489 101 N HA -0.127 4.614 4.740 0.002 0.000 0.302 101 N C -0.560 174.980 175.510 0.051 0.000 1.028 101 N CA 0.593 53.696 53.050 0.089 0.000 1.764 101 N CB 0.474 39.027 38.487 0.110 0.000 2.226 101 N HN -0.099 nan 8.380 nan 0.000 1.198 102 E N 0.520 120.743 120.200 0.038 0.000 3.547 102 E HA -0.118 4.233 4.350 0.002 0.000 0.309 102 E C -1.043 175.568 176.600 0.019 0.000 0.855 102 E CA 0.908 57.324 56.400 0.027 0.000 1.122 102 E CB -1.274 28.439 29.700 0.021 0.000 1.569 102 E HN 0.440 nan 8.360 nan 0.000 0.429 103 K N 0.474 120.887 120.400 0.022 0.000 2.285 103 K HA 0.283 4.604 4.320 0.002 0.000 0.286 103 K C 0.149 176.750 176.600 0.000 0.000 1.072 103 K CA -0.528 55.769 56.287 0.017 0.000 0.913 103 K CB 0.482 33.001 32.500 0.032 0.000 1.067 103 K HN -0.102 nan 8.250 nan 0.000 0.479 104 I N 3.110 123.672 120.570 -0.014 0.000 2.297 104 I HA 0.066 4.237 4.170 0.002 0.000 0.291 104 I C 0.391 176.453 176.117 -0.092 0.000 1.033 104 I CA 0.037 61.286 61.300 -0.084 0.000 1.253 104 I CB 1.288 39.181 38.000 -0.178 0.000 1.396 104 I HN 0.438 nan 8.210 nan 0.000 0.476 105 T N 6.323 120.799 114.554 -0.131 0.000 2.882 105 T HA 0.567 4.919 4.350 0.002 0.000 0.287 105 T C -0.269 174.287 174.700 -0.239 0.000 0.992 105 T CA -0.057 62.000 62.100 -0.072 0.000 1.076 105 T CB 0.545 69.390 68.868 -0.038 0.000 0.961 105 T HN 0.087 nan 8.240 nan 0.000 0.490 106 F N 0.109 120.025 119.950 -0.056 0.000 2.594 106 F HA 0.697 5.225 4.527 0.002 0.000 0.335 106 F C 0.999 176.803 175.800 0.006 0.000 1.058 106 F CA -0.665 57.305 58.000 -0.050 0.000 0.981 106 F CB 1.450 40.370 39.000 -0.134 0.000 1.289 106 F HN 0.688 nan 8.300 nan 0.000 0.490 107 G N -0.346 108.623 108.800 0.282 0.000 2.642 107 G HA2 0.490 4.451 3.960 0.002 0.000 0.291 107 G HA3 0.490 4.451 3.960 0.002 0.000 0.291 107 G C 0.407 175.461 174.900 0.257 0.000 1.345 107 G CA -0.227 44.986 45.100 0.190 0.000 1.043 107 G HN 0.819 nan 8.290 nan 0.000 0.528 108 A N -1.694 121.221 122.820 0.160 0.000 2.015 108 A HA 0.486 4.808 4.320 0.002 0.000 0.219 108 A C 1.559 179.194 177.584 0.085 0.000 1.163 108 A CA 1.783 53.903 52.037 0.138 0.000 0.646 108 A CB -0.992 18.054 19.000 0.077 0.000 0.806 108 A HN 2.581 nan 8.150 nan 0.000 0.448 109 G N -2.916 105.858 108.800 -0.043 0.000 2.699 109 G HA2 0.163 4.124 3.960 0.002 0.000 0.686 109 G HA3 0.163 4.124 3.960 0.002 0.000 0.686 109 G C -0.490 174.282 174.900 -0.213 0.000 1.301 109 G CA -0.353 44.444 45.100 -0.505 0.000 0.816 109 G HN 0.821 nan 8.290 nan 0.000 0.595 110 T N 2.066 116.513 114.554 -0.178 0.000 2.991 110 T HA 0.482 4.834 4.350 0.002 0.000 0.303 110 T C -0.168 174.523 174.700 -0.015 0.000 1.015 110 T CA -0.777 61.309 62.100 -0.023 0.000 1.007 110 T CB 1.750 70.669 68.868 0.086 0.000 1.034 110 T HN 0.598 nan 8.240 nan 0.000 0.446 111 K N 3.033 123.423 120.400 -0.016 0.000 2.312 111 K HA 0.369 4.690 4.320 0.002 0.000 0.287 111 K C -0.859 175.767 176.600 0.044 0.000 1.062 111 K CA -0.634 55.651 56.287 -0.003 0.000 0.934 111 K CB 0.785 33.278 32.500 -0.011 0.000 1.027 111 K HN 0.421 nan 8.250 nan 0.000 0.478 112 L N 4.127 125.405 121.223 0.091 0.000 2.313 112 L HA 0.295 4.636 4.340 0.002 0.000 0.283 112 L C -0.678 176.241 176.870 0.082 0.000 1.013 112 L CA -0.043 54.855 54.840 0.098 0.000 0.816 112 L CB 1.554 43.717 42.059 0.172 0.000 1.236 112 L HN 0.575 nan 8.230 nan 0.000 0.419 113 Q N 4.581 124.412 119.800 0.052 0.000 2.339 113 Q HA 0.523 4.864 4.340 0.002 0.000 0.268 113 Q C -1.819 174.206 176.000 0.042 0.000 1.027 113 Q CA -0.739 55.093 55.803 0.048 0.000 0.759 113 Q CB 1.703 30.461 28.738 0.033 0.000 1.244 113 Q HN 0.598 nan 8.270 nan 0.000 0.464 114 V N 4.546 124.492 119.914 0.053 0.000 2.364 114 V HA 0.254 4.375 4.120 0.002 0.000 0.272 114 V C 0.227 176.341 176.094 0.034 0.000 1.036 114 V CA -0.699 61.625 62.300 0.040 0.000 0.880 114 V CB 1.147 33.001 31.823 0.051 0.000 0.991 114 V HN 0.580 nan 8.190 nan 0.000 0.460 115 V N 8.749 128.678 119.914 0.024 0.000 2.637 115 V HA 0.213 4.334 4.120 0.002 0.000 0.296 115 V C -1.245 174.860 176.094 0.019 0.000 1.046 115 V CA -0.855 61.457 62.300 0.021 0.000 1.066 115 V CB 1.116 32.949 31.823 0.016 0.000 0.968 115 V HN 0.775 nan 8.190 nan 0.000 0.483 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.110 63.100 0.016 0.000 0.800 116 P CB 0.000 31.710 31.700 0.017 0.000 0.726