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 1j4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.544 174.900 -0.594 0.000 0.946 1 G CA 0.000 44.352 45.100 -1.247 0.000 0.502 2 V N 0.557 120.292 119.914 -0.299 0.000 2.686 2 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 2 V C -1.550 174.522 176.094 -0.037 0.000 1.065 2 V CA -0.648 61.617 62.300 -0.058 0.000 0.894 2 V CB 1.840 33.704 31.823 0.068 0.000 1.004 2 V HN 0.699 nan 8.190 nan 0.000 0.424 3 Q N 4.497 124.292 119.800 -0.009 0.000 2.312 3 Q HA 0.658 4.998 4.340 -0.000 0.000 0.263 3 Q C -0.980 175.029 176.000 0.015 0.000 0.995 3 Q CA -0.515 55.287 55.803 -0.002 0.000 0.853 3 Q CB 2.307 31.044 28.738 -0.002 0.000 1.300 3 Q HN 0.624 nan 8.270 nan 0.000 0.448 4 V N 1.426 121.347 119.914 0.011 0.000 2.495 4 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 4 V C -0.282 175.822 176.094 0.016 0.000 1.031 4 V CA -0.667 61.641 62.300 0.013 0.000 0.871 4 V CB 1.980 33.809 31.823 0.010 0.000 0.988 4 V HN 0.739 nan 8.190 nan 0.000 0.432 5 E N 2.136 122.348 120.200 0.019 0.000 2.263 5 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 5 E C -0.965 175.647 176.600 0.020 0.000 0.884 5 E CA -0.541 55.870 56.400 0.019 0.000 0.766 5 E CB 1.882 31.593 29.700 0.019 0.000 1.196 5 E HN 0.681 nan 8.360 nan 0.000 0.416 6 T N 4.959 119.525 114.554 0.020 0.000 2.870 6 T HA 0.197 4.547 4.350 -0.000 0.000 0.300 6 T C 1.269 175.978 174.700 0.017 0.000 0.989 6 T CA 0.072 62.183 62.100 0.019 0.000 1.139 6 T CB 0.603 69.484 68.868 0.021 0.000 0.920 6 T HN 0.467 nan 8.240 nan 0.000 0.537 7 I N 1.191 121.770 120.570 0.016 0.000 2.685 7 I HA 0.067 4.237 4.170 -0.000 0.000 0.251 7 I C 0.794 176.918 176.117 0.011 0.000 1.102 7 I CA 0.469 61.778 61.300 0.014 0.000 1.442 7 I CB 0.360 38.370 38.000 0.017 0.000 1.194 7 I HN 0.425 nan 8.210 nan 0.000 0.448 8 S N 2.133 117.839 115.700 0.010 0.000 2.594 8 S HA 0.400 4.870 4.470 -0.000 0.000 0.296 8 S C -2.496 172.107 174.600 0.004 0.000 1.124 8 S CA -1.063 57.141 58.200 0.007 0.000 1.011 8 S CB 1.894 65.097 63.200 0.006 0.000 1.016 8 S HN -0.034 nan 8.310 nan 0.000 0.485 9 P HA 0.241 nan 4.420 nan 0.000 0.272 9 P C 0.288 177.578 177.300 -0.015 0.000 1.223 9 P CA -0.052 63.048 63.100 -0.001 0.000 0.784 9 P CB 0.497 32.199 31.700 0.004 0.000 0.923 10 G N 1.212 109.993 108.800 -0.031 0.000 2.583 10 G HA2 0.201 4.161 3.960 -0.000 0.000 0.280 10 G HA3 0.201 4.161 3.960 -0.000 0.000 0.280 10 G C 0.497 175.348 174.900 -0.081 0.000 1.376 10 G CA -0.318 44.743 45.100 -0.066 0.000 1.043 10 G HN 0.498 nan 8.290 nan 0.000 0.538 11 D N -1.923 118.403 120.400 -0.122 0.000 2.348 11 D HA 0.112 4.752 4.640 -0.000 0.000 0.216 11 D C 1.718 177.947 176.300 -0.117 0.000 0.970 11 D CA 1.003 54.937 54.000 -0.110 0.000 0.889 11 D CB -0.475 40.258 40.800 -0.111 0.000 0.912 11 D HN 1.154 nan 8.370 nan 0.000 0.524 12 G N 1.167 109.864 108.800 -0.172 0.000 2.168 12 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 12 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 12 G C 0.995 175.855 174.900 -0.066 0.000 0.997 12 G CA 0.816 45.868 45.100 -0.081 0.000 0.708 12 G HN 0.662 nan 8.290 nan 0.000 0.520 13 R N -2.623 117.698 120.500 -0.298 0.000 2.702 13 R HA 0.195 4.535 4.340 -0.000 0.000 0.223 13 R C 0.101 176.244 176.300 -0.261 0.000 0.953 13 R CA 0.520 56.554 56.100 -0.111 0.000 1.068 13 R CB 0.093 30.378 30.300 -0.024 0.000 1.600 13 R HN 0.203 nan 8.270 nan 0.000 0.602 14 T N 2.531 116.805 114.554 -0.467 0.000 2.891 14 T HA 0.444 4.794 4.350 -0.000 0.000 0.315 14 T C -1.134 173.284 174.700 -0.470 0.000 1.054 14 T CA -0.218 61.697 62.100 -0.307 0.000 0.958 14 T CB 0.039 68.795 68.868 -0.186 0.000 1.008 14 T HN -0.032 nan 8.240 nan 0.000 0.521 15 F N 4.025 123.965 119.950 -0.016 0.000 2.458 15 F HA 0.479 5.006 4.527 -0.000 0.000 0.330 15 F C -1.799 173.985 175.800 -0.026 0.000 1.082 15 F CA -2.826 55.163 58.000 -0.018 0.000 0.995 15 F CB 0.880 39.873 39.000 -0.011 0.000 1.170 15 F HN 0.270 nan 8.300 nan 0.000 0.478 16 P HA 0.110 nan 4.420 nan 0.000 0.271 16 P C -1.042 176.293 177.300 0.057 0.000 1.216 16 P CA -0.289 62.842 63.100 0.051 0.000 0.771 16 P CB 0.756 32.458 31.700 0.003 0.000 0.864 17 K N 1.907 122.321 120.400 0.022 0.000 2.098 17 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 17 K C 0.663 177.266 176.600 0.005 0.000 0.999 17 K CA -0.779 55.519 56.287 0.018 0.000 0.924 17 K CB 0.946 33.451 32.500 0.009 0.000 1.028 17 K HN 0.381 nan 8.250 nan 0.000 0.466 18 R N 0.349 120.855 120.500 0.010 0.000 2.538 18 R HA -0.066 4.274 4.340 -0.000 0.000 0.282 18 R C 0.730 177.029 176.300 -0.002 0.000 1.009 18 R CA 1.598 57.703 56.100 0.010 0.000 1.063 18 R CB -0.214 30.094 30.300 0.013 0.000 0.945 18 R HN 0.892 nan 8.270 nan 0.000 0.414 19 G N 2.292 111.090 108.800 -0.004 0.000 2.234 19 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 19 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 19 G C 0.109 174.982 174.900 -0.045 0.000 0.987 19 G CA 0.496 45.587 45.100 -0.015 0.000 0.625 19 G HN 0.683 nan 8.290 nan 0.000 0.532 20 Q N 1.037 120.801 119.800 -0.059 0.000 2.373 20 Q HA 0.489 4.829 4.340 -0.000 0.000 0.255 20 Q C 0.015 175.922 176.000 -0.155 0.000 0.980 20 Q CA 0.360 56.112 55.803 -0.085 0.000 0.882 20 Q CB 0.383 29.079 28.738 -0.070 0.000 1.249 20 Q HN 0.217 nan 8.270 nan 0.000 0.438 21 T N 3.665 118.129 114.554 -0.150 0.000 2.761 21 T HA 0.212 4.562 4.350 -0.000 0.000 0.296 21 T C -0.700 173.849 174.700 -0.251 0.000 0.934 21 T CA -0.371 61.603 62.100 -0.209 0.000 1.091 21 T CB -0.018 68.766 68.868 -0.140 0.000 0.896 21 T HN 0.549 nan 8.240 nan 0.000 0.515 22 C N 4.521 123.560 119.300 -0.435 0.000 2.295 22 C HA 0.578 5.038 4.460 -0.000 0.000 0.331 22 C C 0.401 175.275 174.990 -0.194 0.000 1.280 22 C CA -0.967 57.821 59.018 -0.384 0.000 1.746 22 C CB -0.002 27.320 27.740 -0.697 0.000 2.328 22 C HN 0.634 nan 8.230 nan 0.000 0.521 23 V N 5.196 125.073 119.914 -0.061 0.000 2.370 23 V HA 0.695 4.815 4.120 -0.000 0.000 0.283 23 V C 0.100 176.255 176.094 0.103 0.000 1.023 23 V CA -0.180 62.132 62.300 0.020 0.000 0.857 23 V CB 1.214 33.025 31.823 -0.020 0.000 0.985 23 V HN 0.805 nan 8.190 nan 0.000 0.443 24 V N 1.675 121.730 119.914 0.234 0.000 3.130 24 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 24 V C -1.177 175.088 176.094 0.286 0.000 1.158 24 V CA -0.686 61.792 62.300 0.297 0.000 1.029 24 V CB 2.551 34.666 31.823 0.487 0.000 1.057 24 V HN 0.788 nan 8.190 nan 0.000 0.436 25 H N 2.159 121.396 119.070 0.278 0.000 2.495 25 H HA 0.758 5.313 4.556 -0.000 0.000 0.348 25 H C -1.355 174.129 175.328 0.261 0.000 1.113 25 H CA -0.031 56.134 56.048 0.195 0.000 1.195 25 H CB 1.776 31.588 29.762 0.084 0.000 1.521 25 H HN 0.936 nan 8.280 nan 0.000 0.509 26 Y N -0.581 119.936 120.300 0.362 0.000 2.597 26 Y HA 0.613 5.162 4.550 -0.000 0.000 0.340 26 Y C -1.251 174.779 175.900 0.216 0.000 1.097 26 Y CA -0.958 57.331 58.100 0.316 0.000 1.037 26 Y CB 1.242 40.025 38.460 0.539 0.000 1.305 26 Y HN 0.332 nan 8.280 nan 0.000 0.463 27 T N 1.992 116.750 114.554 0.340 0.000 2.881 27 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 27 T C -0.303 174.456 174.700 0.099 0.000 0.990 27 T CA -0.491 61.663 62.100 0.091 0.000 0.976 27 T CB 1.240 70.081 68.868 -0.045 0.000 0.970 27 T HN 1.120 nan 8.240 nan 0.000 0.438 28 G N 2.832 111.468 108.800 -0.274 0.000 2.343 28 G HA2 0.688 4.648 3.960 -0.000 0.000 0.319 28 G HA3 0.688 4.648 3.960 -0.000 0.000 0.319 28 G C -0.749 173.413 174.900 -1.230 0.000 1.126 28 G CA -0.588 43.838 45.100 -1.122 0.000 0.889 28 G HN 0.581 nan 8.290 nan 0.000 0.457 29 M N 1.214 120.467 119.600 -0.577 0.000 2.591 29 M HA 0.450 4.930 4.480 -0.000 0.000 0.306 29 M C -0.069 176.322 176.300 0.151 0.000 1.190 29 M CA -0.602 54.601 55.300 -0.162 0.000 0.889 29 M CB 2.512 35.047 32.600 -0.108 0.000 1.728 29 M HN 0.242 nan 8.290 nan 0.000 0.458 30 L N 0.494 121.849 121.223 0.219 0.000 2.490 30 L HA 0.246 4.586 4.340 -0.000 0.000 0.245 30 L C 1.376 178.291 176.870 0.075 0.000 1.185 30 L CA -0.208 54.721 54.840 0.148 0.000 0.813 30 L CB 0.257 42.383 42.059 0.110 0.000 1.233 30 L HN 0.794 nan 8.230 nan 0.000 0.489 31 E N 0.206 120.442 120.200 0.059 0.000 2.265 31 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 31 E C 0.957 177.577 176.600 0.033 0.000 0.996 31 E CA 1.113 57.540 56.400 0.045 0.000 0.832 31 E CB 0.128 29.854 29.700 0.043 0.000 0.756 31 E HN 0.677 nan 8.360 nan 0.000 0.491 32 D N -1.350 119.070 120.400 0.033 0.000 2.363 32 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 32 D C 1.258 177.569 176.300 0.019 0.000 1.020 32 D CA 0.845 54.860 54.000 0.024 0.000 0.892 32 D CB 0.010 40.824 40.800 0.023 0.000 0.900 32 D HN 0.212 nan 8.370 nan 0.000 0.531 33 G N 0.233 109.045 108.800 0.020 0.000 2.176 33 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 33 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 33 G C 0.192 175.090 174.900 -0.005 0.000 0.979 33 G CA 0.194 45.297 45.100 0.005 0.000 0.641 33 G HN 0.590 nan 8.290 nan 0.000 0.530 34 K N 1.092 121.499 120.400 0.011 0.000 2.297 34 K HA 0.396 4.715 4.320 -0.000 0.000 0.286 34 K C 0.900 177.497 176.600 -0.006 0.000 1.053 34 K CA -0.576 55.714 56.287 0.005 0.000 0.940 34 K CB 0.390 32.904 32.500 0.024 0.000 1.019 34 K HN 0.278 nan 8.250 nan 0.000 0.475 35 K N 4.426 124.789 120.400 -0.063 0.000 2.489 35 K HA -0.072 4.247 4.320 -0.000 0.000 0.278 35 K C 0.167 176.710 176.600 -0.096 0.000 1.000 35 K CA 0.285 56.476 56.287 -0.160 0.000 1.012 35 K CB 0.277 32.688 32.500 -0.148 0.000 0.903 35 K HN 0.630 nan 8.250 nan 0.000 0.485 36 F N 0.556 120.477 119.950 -0.049 0.000 2.712 36 F HA 0.427 4.954 4.527 -0.000 0.000 0.297 36 F C -0.250 175.536 175.800 -0.023 0.000 1.114 36 F CA -0.739 57.235 58.000 -0.044 0.000 1.305 36 F CB 0.546 39.508 39.000 -0.063 0.000 1.086 36 F HN 0.515 nan 8.300 nan 0.000 0.599 37 D N -0.264 119.902 120.400 -0.390 0.000 2.706 37 D HA 0.453 5.093 4.640 -0.000 0.000 0.227 37 D C -1.642 174.545 176.300 -0.188 0.000 1.233 37 D CA -0.217 53.714 54.000 -0.117 0.000 0.768 37 D CB 2.209 43.096 40.800 0.146 0.000 1.490 37 D HN 0.071 nan 8.370 nan 0.000 0.458 38 S N 0.674 116.252 115.700 -0.203 0.000 2.566 38 S HA 0.405 4.875 4.470 -0.000 0.000 0.273 38 S C 0.639 174.968 174.600 -0.451 0.000 1.157 38 S CA 0.085 58.045 58.200 -0.399 0.000 0.938 38 S CB 1.192 64.240 63.200 -0.254 0.000 1.087 38 S HN 0.519 nan 8.310 nan 0.000 0.474 39 S N 4.434 119.658 115.700 -0.794 0.000 2.423 39 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 39 S C 1.585 176.163 174.600 -0.037 0.000 1.014 39 S CA 0.323 58.345 58.200 -0.296 0.000 0.965 39 S CB -0.358 62.764 63.200 -0.129 0.000 0.785 39 S HN 0.779 nan 8.310 nan 0.000 0.495 40 R N 1.307 121.701 120.500 -0.177 0.000 2.193 40 R HA 0.003 4.342 4.340 -0.000 0.000 0.229 40 R C 1.146 177.358 176.300 -0.146 0.000 1.110 40 R CA 1.274 57.202 56.100 -0.288 0.000 0.988 40 R CB -0.382 29.700 30.300 -0.363 0.000 0.871 40 R HN 0.427 nan 8.270 nan 0.000 0.458 41 D N 0.274 120.604 120.400 -0.117 0.000 2.348 41 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 41 D C 1.293 177.573 176.300 -0.033 0.000 0.970 41 D CA 0.942 54.898 54.000 -0.074 0.000 0.889 41 D CB 0.142 40.898 40.800 -0.074 0.000 0.912 41 D HN 0.240 nan 8.370 nan 0.000 0.524 42 R N -0.052 120.443 120.500 -0.009 0.000 2.397 42 R HA 0.097 4.437 4.340 -0.000 0.000 0.241 42 R C 0.002 176.335 176.300 0.055 0.000 0.914 42 R CA -0.230 55.886 56.100 0.027 0.000 1.071 42 R CB 0.335 30.660 30.300 0.043 0.000 1.116 42 R HN -0.129 nan 8.270 nan 0.000 0.524 43 N N 1.496 120.235 118.700 0.065 0.000 2.708 43 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 43 N C -0.721 174.887 175.510 0.164 0.000 1.097 43 N CA 1.336 54.447 53.050 0.101 0.000 0.710 43 N CB -0.848 37.669 38.487 0.049 0.000 1.032 43 N HN 0.307 nan 8.380 nan 0.000 0.551 44 K N -0.320 120.207 120.400 0.213 0.000 2.553 44 K HA 0.442 4.762 4.320 -0.000 0.000 0.250 44 K C -2.872 173.755 176.600 0.045 0.000 0.953 44 K CA -1.643 54.714 56.287 0.117 0.000 0.800 44 K CB 2.155 34.707 32.500 0.085 0.000 1.243 44 K HN -0.262 nan 8.250 nan 0.000 0.435 45 P HA 0.141 nan 4.420 nan 0.000 0.274 45 P C -1.245 176.106 177.300 0.085 0.000 1.246 45 P CA -0.325 62.570 63.100 -0.342 0.000 0.795 45 P CB 0.361 31.829 31.700 -0.386 0.000 1.006 46 F N 1.149 121.145 119.950 0.077 0.000 2.443 46 F HA 0.477 5.004 4.527 -0.000 0.000 0.335 46 F C -0.215 175.729 175.800 0.241 0.000 1.104 46 F CA -0.529 57.600 58.000 0.216 0.000 1.013 46 F CB 1.296 40.552 39.000 0.426 0.000 1.136 46 F HN 0.077 nan 8.300 nan 0.000 0.470 47 K N 6.766 126.906 120.400 -0.434 0.000 2.316 47 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 47 K C -1.615 174.724 176.600 -0.435 0.000 0.934 47 K CA -0.765 55.340 56.287 -0.302 0.000 0.802 47 K CB 2.526 34.911 32.500 -0.191 0.000 1.171 47 K HN 0.646 nan 8.250 nan 0.000 0.426 48 F N -1.253 118.510 119.950 -0.311 0.000 2.654 48 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 48 F C -1.232 174.533 175.800 -0.059 0.000 1.108 48 F CA -1.393 56.489 58.000 -0.197 0.000 0.957 48 F CB 1.289 40.245 39.000 -0.073 0.000 1.309 48 F HN 0.218 nan 8.300 nan 0.000 0.446 49 M N 4.165 123.770 119.600 0.009 0.000 2.080 49 M HA 0.316 4.796 4.480 -0.000 0.000 0.350 49 M C -0.754 175.570 176.300 0.040 0.000 1.173 49 M CA -0.882 54.377 55.300 -0.068 0.000 1.052 49 M CB 1.389 33.981 32.600 -0.012 0.000 1.577 49 M HN 0.705 nan 8.290 nan 0.000 0.455 50 L N 4.301 125.473 121.223 -0.086 0.000 2.628 50 L HA 0.156 4.496 4.340 -0.000 0.000 0.274 50 L C 1.121 178.056 176.870 0.109 0.000 1.209 50 L CA 1.872 56.754 54.840 0.070 0.000 0.930 50 L CB 0.020 42.072 42.059 -0.010 0.000 1.183 50 L HN 1.004 nan 8.230 nan 0.000 0.492 51 G N 3.148 112.046 108.800 0.163 0.000 2.176 51 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.253 51 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.253 51 G C 1.069 176.014 174.900 0.075 0.000 0.979 51 G CA 0.451 45.609 45.100 0.096 0.000 0.641 51 G HN 0.668 nan 8.290 nan 0.000 0.530 52 K N 0.615 121.072 120.400 0.095 0.000 2.458 52 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 52 K C 1.267 177.903 176.600 0.060 0.000 1.024 52 K CA 0.627 56.954 56.287 0.067 0.000 1.108 52 K CB -0.183 32.356 32.500 0.064 0.000 0.846 52 K HN 0.478 nan 8.250 nan 0.000 0.518 53 Q N -0.544 119.295 119.800 0.065 0.000 2.494 53 Q HA -0.235 4.104 4.340 -0.000 0.000 0.266 53 Q C -0.018 175.991 176.000 0.015 0.000 1.053 53 Q CA 0.943 56.761 55.803 0.024 0.000 1.029 53 Q CB -1.182 27.557 28.738 0.002 0.000 1.423 53 Q HN 0.451 nan 8.270 nan 0.000 0.516 54 E N -0.396 119.833 120.200 0.049 0.000 2.299 54 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 54 E C 0.840 177.419 176.600 -0.035 0.000 0.998 54 E CA 1.061 57.486 56.400 0.041 0.000 0.851 54 E CB 0.520 30.281 29.700 0.103 0.000 0.795 54 E HN 0.389 nan 8.360 nan 0.000 0.492 55 V N -1.105 118.733 119.914 -0.127 0.000 3.074 55 V HA 0.412 4.532 4.120 -0.000 0.000 0.314 55 V C 0.254 176.187 176.094 -0.268 0.000 1.117 55 V CA -1.504 60.597 62.300 -0.332 0.000 1.014 55 V CB 1.443 32.871 31.823 -0.659 0.000 1.057 55 V HN 0.102 nan 8.190 nan 0.000 0.438 56 I N -0.825 119.519 120.570 -0.376 0.000 3.045 56 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 56 I C 1.712 177.736 176.117 -0.155 0.000 1.238 56 I CA -0.058 61.053 61.300 -0.314 0.000 1.396 56 I CB 0.214 37.955 38.000 -0.431 0.000 1.355 56 I HN 0.904 nan 8.210 nan 0.000 0.601 57 R N 3.074 123.474 120.500 -0.166 0.000 2.105 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 57 R C 2.100 178.430 176.300 0.049 0.000 1.135 57 R CA 1.908 57.924 56.100 -0.140 0.000 0.967 57 R CB -0.786 29.260 30.300 -0.424 0.000 0.861 57 R HN 1.031 nan 8.270 nan 0.000 0.442 58 G N -0.189 108.706 108.800 0.158 0.000 2.442 58 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 58 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 58 G C 0.745 175.777 174.900 0.219 0.000 1.141 58 G CA 0.757 46.028 45.100 0.285 0.000 0.763 58 G HN 0.397 nan 8.290 nan 0.000 0.554 59 W N 0.996 122.206 121.300 -0.150 0.000 2.409 59 W HA 0.165 4.825 4.660 0.000 0.000 0.299 59 W C 2.636 179.129 176.519 -0.042 0.000 1.203 59 W CA 0.787 58.013 57.345 -0.199 0.000 1.298 59 W CB -0.126 29.057 29.460 -0.461 0.000 1.127 59 W HN 0.158 nan 8.180 nan 0.000 0.528 60 E N 0.296 120.618 120.200 0.202 0.000 2.097 60 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 60 E C 1.698 178.395 176.600 0.162 0.000 1.000 60 E CA 1.757 58.276 56.400 0.197 0.000 0.804 60 E CB -0.335 29.430 29.700 0.108 0.000 0.740 60 E HN 0.522 nan 8.360 nan 0.000 0.454 61 E N -0.464 119.818 120.200 0.136 0.000 2.140 61 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 61 E C 2.143 178.796 176.600 0.088 0.000 0.973 61 E CA 0.556 57.026 56.400 0.117 0.000 0.829 61 E CB -0.059 29.732 29.700 0.151 0.000 0.781 61 E HN 0.241 nan 8.360 nan 0.000 0.466 62 G N 1.104 109.943 108.800 0.065 0.000 2.404 62 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.215 62 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.215 62 G C 1.701 176.592 174.900 -0.014 0.000 1.174 62 G CA 0.608 45.706 45.100 -0.003 0.000 0.780 62 G HN 0.104 nan 8.290 nan 0.000 0.537 63 V N 1.574 121.485 119.914 -0.005 0.000 2.667 63 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 63 V C 3.226 179.382 176.094 0.105 0.000 1.065 63 V CA 1.503 63.831 62.300 0.047 0.000 1.083 63 V CB -0.535 31.405 31.823 0.195 0.000 0.692 63 V HN 0.463 nan 8.190 nan 0.000 0.468 64 A N -0.532 122.358 122.820 0.115 0.000 2.024 64 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 64 A C 2.131 179.780 177.584 0.108 0.000 1.164 64 A CA 1.742 53.842 52.037 0.105 0.000 0.643 64 A CB -0.369 18.681 19.000 0.082 0.000 0.806 64 A HN 0.629 nan 8.150 nan 0.000 0.451 65 Q N -1.123 118.734 119.800 0.095 0.000 2.425 65 Q HA 0.216 4.556 4.340 -0.000 0.000 0.204 65 Q C 0.246 176.402 176.000 0.260 0.000 0.933 65 Q CA -0.019 55.840 55.803 0.094 0.000 0.939 65 Q CB 0.076 28.843 28.738 0.050 0.000 1.044 65 Q HN 0.676 nan 8.270 nan 0.000 0.513 66 M N 0.219 119.962 119.600 0.239 0.000 2.359 66 M HA 0.220 4.699 4.480 -0.000 0.000 0.322 66 M C 0.040 176.402 176.300 0.102 0.000 1.166 66 M CA -0.450 54.962 55.300 0.186 0.000 1.067 66 M CB 1.631 34.264 32.600 0.055 0.000 1.523 66 M HN -0.089 nan 8.290 nan 0.000 0.467 67 S N 0.085 115.701 115.700 -0.139 0.000 2.648 67 S HA 0.646 5.116 4.470 -0.000 0.000 0.305 67 S C -0.434 174.017 174.600 -0.248 0.000 1.094 67 S CA -1.109 56.801 58.200 -0.482 0.000 0.983 67 S CB 1.312 63.986 63.200 -0.878 0.000 1.101 67 S HN 0.447 nan 8.310 nan 0.000 0.514 68 V N 1.968 121.736 119.914 -0.243 0.000 2.617 68 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 68 V C 1.699 177.730 176.094 -0.105 0.000 1.040 68 V CA 1.659 63.877 62.300 -0.137 0.000 1.149 68 V CB -0.219 31.531 31.823 -0.122 0.000 0.914 68 V HN 1.635 nan 8.190 nan 0.000 0.487 69 G N 3.178 111.943 108.800 -0.059 0.000 2.199 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 69 G C 0.272 175.156 174.900 -0.027 0.000 0.982 69 G CA 0.418 45.496 45.100 -0.036 0.000 0.632 69 G HN 0.824 nan 8.290 nan 0.000 0.529 70 Q N 0.112 119.890 119.800 -0.037 0.000 2.259 70 Q HA 0.643 4.982 4.340 -0.000 0.000 0.246 70 Q C 0.082 176.081 176.000 -0.001 0.000 0.920 70 Q CA -0.684 55.107 55.803 -0.020 0.000 0.895 70 Q CB 0.577 29.300 28.738 -0.024 0.000 1.220 70 Q HN 0.410 nan 8.270 nan 0.000 0.439 71 R N 1.696 122.201 120.500 0.007 0.000 2.513 71 R HA 0.746 5.086 4.340 -0.000 0.000 0.301 71 R C -1.951 174.358 176.300 0.014 0.000 0.968 71 R CA -0.233 55.878 56.100 0.018 0.000 0.872 71 R CB 1.741 32.055 30.300 0.024 0.000 1.177 71 R HN 0.700 nan 8.270 nan 0.000 0.444 72 A N 3.465 126.291 122.820 0.011 0.000 2.594 72 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 72 A C -1.621 175.975 177.584 0.021 0.000 1.105 72 A CA -0.863 51.181 52.037 0.011 0.000 0.694 72 A CB 1.740 20.739 19.000 -0.001 0.000 1.291 72 A HN 0.652 nan 8.150 nan 0.000 0.410 73 K N 0.925 121.344 120.400 0.030 0.000 2.211 73 K HA 0.603 4.923 4.320 -0.000 0.000 0.275 73 K C -1.718 174.915 176.600 0.054 0.000 1.024 73 K CA -0.440 55.879 56.287 0.054 0.000 0.887 73 K CB 0.522 33.051 32.500 0.048 0.000 1.084 73 K HN 0.463 nan 8.250 nan 0.000 0.463 74 L N 3.619 124.899 121.223 0.095 0.000 2.305 74 L HA 0.326 4.666 4.340 -0.000 0.000 0.284 74 L C -0.515 176.464 176.870 0.182 0.000 1.013 74 L CA -0.100 54.798 54.840 0.096 0.000 0.819 74 L CB 1.963 44.041 42.059 0.032 0.000 1.227 74 L HN 0.621 nan 8.230 nan 0.000 0.417 75 T N 5.089 119.719 114.554 0.126 0.000 2.758 75 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 75 T C -0.133 174.642 174.700 0.126 0.000 0.981 75 T CA -0.175 62.002 62.100 0.128 0.000 0.965 75 T CB 0.598 69.509 68.868 0.073 0.000 0.927 75 T HN 0.245 nan 8.240 nan 0.000 0.448 76 I N 3.013 123.692 120.570 0.181 0.000 2.436 76 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 76 I C 0.760 176.963 176.117 0.143 0.000 1.010 76 I CA -0.948 60.460 61.300 0.180 0.000 1.098 76 I CB 1.997 40.189 38.000 0.319 0.000 1.266 76 I HN 0.630 nan 8.210 nan 0.000 0.434 77 S N 5.282 121.026 115.700 0.074 0.000 2.584 77 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 77 S C -1.946 172.736 174.600 0.138 0.000 1.346 77 S CA -0.903 57.341 58.200 0.073 0.000 1.018 77 S CB 0.804 64.003 63.200 -0.001 0.000 0.899 77 S HN 0.402 nan 8.310 nan 0.000 0.542 78 P HA -0.150 nan 4.420 nan 0.000 0.216 78 P C 1.049 178.424 177.300 0.124 0.000 1.150 78 P CA 1.452 64.631 63.100 0.131 0.000 0.843 78 P CB -0.146 31.638 31.700 0.141 0.000 0.787 79 D N -2.239 118.258 120.400 0.162 0.000 2.348 79 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 79 D C 0.872 177.280 176.300 0.180 0.000 0.970 79 D CA 0.941 55.037 54.000 0.159 0.000 0.889 79 D CB -0.798 40.114 40.800 0.186 0.000 0.912 79 D HN 0.224 nan 8.370 nan 0.000 0.524 80 Y N 0.428 120.720 120.300 -0.014 0.000 2.524 80 Y HA 0.499 5.049 4.550 -0.000 0.000 0.266 80 Y C 1.413 177.263 175.900 -0.083 0.000 1.180 80 Y CA -0.409 57.674 58.100 -0.029 0.000 1.244 80 Y CB 0.606 39.075 38.460 0.015 0.000 1.125 80 Y HN 0.173 nan 8.280 nan 0.000 0.524 81 A N -1.667 121.134 122.820 -0.031 0.000 2.597 81 A HA 0.331 4.651 4.320 -0.000 0.000 0.191 81 A C -0.147 177.112 177.584 -0.542 0.000 1.336 81 A CA -0.155 51.714 52.037 -0.280 0.000 1.516 81 A CB -0.115 18.892 19.000 0.012 0.000 1.849 81 A HN 0.085 nan 8.150 nan 0.000 0.640 82 Y N 1.230 121.538 120.300 0.014 0.000 2.507 82 Y HA 0.423 4.973 4.550 0.000 0.000 0.254 82 Y C 1.752 177.624 175.900 -0.047 0.000 1.171 82 Y CA 0.150 58.236 58.100 -0.023 0.000 1.238 82 Y CB -0.016 38.423 38.460 -0.036 0.000 1.148 82 Y HN 0.973 nan 8.280 nan 0.000 0.525 83 G N 1.533 110.363 108.800 0.050 0.000 2.582 83 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.300 83 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.300 83 G C 1.421 176.256 174.900 -0.108 0.000 1.300 83 G CA 0.565 45.673 45.100 0.013 0.000 0.959 83 G HN 0.541 nan 8.290 nan 0.000 0.548 84 A N -2.151 120.570 122.820 -0.166 0.000 2.015 84 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 84 A C 2.528 179.904 177.584 -0.347 0.000 1.163 84 A CA 2.821 54.575 52.037 -0.471 0.000 0.646 84 A CB -0.605 18.304 19.000 -0.152 0.000 0.806 84 A HN 1.098 nan 8.150 nan 0.000 0.448 85 T N -0.842 113.617 114.554 -0.159 0.000 2.978 85 T HA 0.379 4.729 4.350 -0.000 0.000 0.262 85 T C 1.336 175.970 174.700 -0.111 0.000 1.063 85 T CA 1.143 63.174 62.100 -0.116 0.000 1.140 85 T CB -0.454 68.372 68.868 -0.069 0.000 0.886 85 T HN 1.393 nan 8.240 nan 0.000 0.470 86 G N 0.865 109.631 108.800 -0.056 0.000 2.645 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 86 G C -0.472 174.362 174.900 -0.111 0.000 1.322 86 G CA -0.081 44.989 45.100 -0.049 0.000 0.898 86 G HN 0.724 nan 8.290 nan 0.000 0.573 87 H N 0.808 119.686 119.070 -0.319 0.000 2.800 87 H HA 0.575 5.131 4.556 -0.000 0.000 0.322 87 H C -2.387 172.795 175.328 -0.244 0.000 0.979 87 H CA -1.525 54.310 56.048 -0.356 0.000 1.277 87 H CB 1.599 30.970 29.762 -0.652 0.000 1.484 87 H HN 0.415 nan 8.280 nan 0.000 0.512 88 P HA -0.030 nan 4.420 nan 0.000 0.259 88 P C 0.763 178.053 177.300 -0.016 0.000 1.163 88 P CA 2.186 65.210 63.100 -0.127 0.000 0.760 88 P CB 0.551 32.155 31.700 -0.160 0.000 0.762 89 G N 2.389 111.173 108.800 -0.027 0.000 2.179 89 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 89 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 89 G C 0.478 175.370 174.900 -0.013 0.000 0.977 89 G CA 0.540 45.636 45.100 -0.007 0.000 0.641 89 G HN 0.539 nan 8.290 nan 0.000 0.533 90 I N -2.705 117.834 120.570 -0.051 0.000 5.007 90 I HA 0.447 4.616 4.170 -0.000 0.000 0.323 90 I C 0.435 176.410 176.117 -0.236 0.000 1.195 90 I CA -0.091 61.149 61.300 -0.099 0.000 1.407 90 I CB 0.235 38.155 38.000 -0.133 0.000 1.544 90 I HN 0.030 nan 8.210 nan 0.000 0.505 91 I N 3.113 123.509 120.570 -0.290 0.000 2.410 91 I HA 0.476 4.645 4.170 -0.000 0.000 0.286 91 I C -2.567 173.434 176.117 -0.194 0.000 1.009 91 I CA -1.742 59.342 61.300 -0.360 0.000 1.111 91 I CB 1.930 39.595 38.000 -0.558 0.000 1.262 91 I HN -0.192 nan 8.210 nan 0.000 0.443 92 P HA 0.238 nan 4.420 nan 0.000 0.272 92 P C -2.507 174.749 177.300 -0.073 0.000 1.240 92 P CA -1.179 61.875 63.100 -0.077 0.000 0.791 92 P CB -0.094 31.584 31.700 -0.037 0.000 0.978 93 P HA -0.018 nan 4.420 nan 0.000 0.268 93 P C -0.207 177.036 177.300 -0.095 0.000 1.208 93 P CA 0.671 63.658 63.100 -0.187 0.000 0.777 93 P CB -0.145 31.433 31.700 -0.203 0.000 0.875 94 H N -2.137 116.950 119.070 0.027 0.000 2.776 94 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 94 H C 0.092 175.440 175.328 0.034 0.000 1.161 94 H CA 0.748 56.816 56.048 0.032 0.000 1.147 94 H CB -1.938 27.837 29.762 0.021 0.000 1.366 94 H HN 0.502 nan 8.280 nan 0.000 0.397 95 A N 1.107 123.986 122.820 0.098 0.000 2.320 95 A HA 0.459 4.778 4.320 -0.000 0.000 0.287 95 A C 0.714 178.357 177.584 0.098 0.000 1.181 95 A CA -0.153 51.929 52.037 0.076 0.000 0.831 95 A CB 0.644 19.652 19.000 0.013 0.000 1.102 95 A HN 0.221 nan 8.150 nan 0.000 0.513 96 T N 3.569 118.178 114.554 0.092 0.000 2.817 96 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 96 T C -0.060 174.708 174.700 0.113 0.000 0.964 96 T CA 0.168 62.331 62.100 0.104 0.000 1.085 96 T CB 0.080 68.995 68.868 0.080 0.000 0.921 96 T HN 0.440 nan 8.240 nan 0.000 0.502 97 L N 3.003 124.324 121.223 0.163 0.000 2.342 97 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 97 L C -0.673 176.291 176.870 0.156 0.000 1.008 97 L CA -1.226 53.712 54.840 0.163 0.000 0.818 97 L CB 1.920 44.143 42.059 0.274 0.000 1.296 97 L HN 0.285 nan 8.230 nan 0.000 0.427 98 V N 2.278 122.206 119.914 0.024 0.000 2.483 98 V HA 0.470 4.590 4.120 -0.000 0.000 0.297 98 V C -0.811 175.233 176.094 -0.082 0.000 1.027 98 V CA -0.377 61.957 62.300 0.057 0.000 0.855 98 V CB 1.664 33.509 31.823 0.036 0.000 0.995 98 V HN 0.392 nan 8.190 nan 0.000 0.424 99 F N 2.249 122.289 119.950 0.149 0.000 2.508 99 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 99 F C 0.188 176.034 175.800 0.075 0.000 1.090 99 F CA -0.670 57.423 58.000 0.156 0.000 0.945 99 F CB 1.791 40.936 39.000 0.242 0.000 1.156 99 F HN 0.408 nan 8.300 nan 0.000 0.463 100 D N 2.927 123.489 120.400 0.269 0.000 2.373 100 D HA 0.425 5.065 4.640 -0.000 0.000 0.227 100 D C -1.333 175.087 176.300 0.200 0.000 1.091 100 D CA -0.035 54.060 54.000 0.159 0.000 0.840 100 D CB 1.310 42.168 40.800 0.096 0.000 1.060 100 D HN 0.216 nan 8.370 nan 0.000 0.502 101 V N 3.894 123.868 119.914 0.100 0.000 2.604 101 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 101 V C -0.011 176.110 176.094 0.044 0.000 1.043 101 V CA -0.897 61.433 62.300 0.050 0.000 0.888 101 V CB 1.898 33.565 31.823 -0.261 0.000 0.995 101 V HN 0.511 nan 8.190 nan 0.000 0.429 102 E N 3.393 123.656 120.200 0.105 0.000 2.155 102 E HA 0.431 4.781 4.350 -0.000 0.000 0.264 102 E C -1.349 175.305 176.600 0.090 0.000 0.886 102 E CA -0.914 55.538 56.400 0.086 0.000 0.752 102 E CB 1.770 31.536 29.700 0.110 0.000 1.133 102 E HN 0.606 nan 8.360 nan 0.000 0.414 103 L N 6.550 127.797 121.223 0.041 0.000 2.363 103 L HA 0.175 4.515 4.340 -0.000 0.000 0.286 103 L C 0.035 176.917 176.870 0.020 0.000 1.106 103 L CA 0.453 55.311 54.840 0.031 0.000 0.859 103 L CB 0.273 42.329 42.059 -0.006 0.000 1.223 103 L HN 0.809 nan 8.230 nan 0.000 0.446 104 L N 3.767 125.012 121.223 0.037 0.000 2.209 104 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 104 L C 0.882 177.749 176.870 -0.006 0.000 1.094 104 L CA 0.484 55.339 54.840 0.024 0.000 0.790 104 L CB -0.304 41.777 42.059 0.036 0.000 0.932 104 L HN 0.625 nan 8.230 nan 0.000 0.447 105 K N -0.258 120.131 120.400 -0.020 0.000 2.610 105 K HA 0.361 4.681 4.320 -0.000 0.000 0.278 105 K C -2.160 174.407 176.600 -0.056 0.000 0.964 105 K CA -0.734 55.531 56.287 -0.037 0.000 0.859 105 K CB 1.806 34.288 32.500 -0.030 0.000 1.434 105 K HN -0.272 nan 8.250 nan 0.000 0.410 106 L N 3.227 124.413 121.223 -0.063 0.000 2.333 106 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 106 L C -0.183 176.649 176.870 -0.064 0.000 1.004 106 L CA -0.181 54.614 54.840 -0.075 0.000 0.820 106 L CB 1.391 43.408 42.059 -0.071 0.000 1.247 106 L HN 0.715 nan 8.230 nan 0.000 0.416 107 E N 0.000 120.157 120.200 -0.072 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 107 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440