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 3izr_1_m DATA FIRST_RESID 1 DATA SEQUENCE MTKRTKKAGI VGKYGTRYGA SLRKQIKKME VSQHSKYFCE FCGKFAVKRK DATA SEQUENCE AVGIWGCKDC GKVKAGGAYT MNTASAVTVR STIRRLREQT EA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N 1.835 116.390 114.554 0.002 0.000 4.536 2 T HA 0.190 4.539 4.350 -0.002 0.000 0.337 2 T C 0.267 174.969 174.700 0.003 0.000 1.148 2 T CA 0.752 62.853 62.100 0.002 0.000 0.923 2 T CB -0.056 68.813 68.868 0.002 0.000 1.977 2 T HN 0.457 nan 8.240 nan 0.000 0.477 3 K N 1.499 121.902 120.400 0.004 0.000 2.751 3 K HA 0.329 4.647 4.320 -0.002 0.000 0.252 3 K C -0.491 176.113 176.600 0.006 0.000 1.277 3 K CA -0.147 56.143 56.287 0.005 0.000 1.226 3 K CB -0.247 32.256 32.500 0.006 0.000 1.658 3 K HN 0.250 nan 8.250 nan 0.000 0.303 4 R N 0.466 120.969 120.500 0.005 0.000 2.522 4 R HA 0.198 4.536 4.340 -0.002 0.000 0.283 4 R C -0.285 176.019 176.300 0.006 0.000 1.074 4 R CA -0.651 55.452 56.100 0.006 0.000 0.925 4 R CB 1.836 32.139 30.300 0.005 0.000 1.205 4 R HN 0.151 nan 8.270 nan 0.000 0.436 5 T N 1.574 116.132 114.554 0.007 0.000 3.139 5 T HA -0.060 4.288 4.350 -0.002 0.000 0.226 5 T C 1.362 176.066 174.700 0.006 0.000 1.010 5 T CA 0.425 62.529 62.100 0.007 0.000 1.487 5 T CB -0.113 68.761 68.868 0.009 0.000 1.204 5 T HN 0.501 nan 8.240 nan 0.000 0.437 6 K N 2.122 122.527 120.400 0.007 0.000 1.992 6 K HA 0.058 4.377 4.320 -0.002 0.000 0.207 6 K C 0.178 176.780 176.600 0.002 0.000 1.021 6 K CA 1.062 57.352 56.287 0.006 0.000 1.018 6 K CB -0.297 32.209 32.500 0.010 0.000 1.129 6 K HN 0.323 nan 8.250 nan 0.000 0.471 7 K N -3.434 116.965 120.400 -0.001 0.000 2.770 7 K HA 0.520 4.839 4.320 -0.002 0.000 0.289 7 K C -0.631 175.960 176.600 -0.015 0.000 1.051 7 K CA -0.151 56.133 56.287 -0.005 0.000 0.814 7 K CB 1.077 33.576 32.500 -0.003 0.000 1.512 7 K HN 0.501 nan 8.250 nan 0.000 0.368 8 A N -0.587 122.223 122.820 -0.018 0.000 1.681 8 A HA 0.698 5.017 4.320 -0.002 0.000 0.160 8 A C 1.122 178.687 177.584 -0.032 0.000 1.621 8 A CA 1.119 53.141 52.037 -0.024 0.000 1.937 8 A CB -0.586 18.408 19.000 -0.010 0.000 1.902 8 A HN 1.227 nan 8.150 nan 0.000 1.132 9 G N -0.044 108.750 108.800 -0.011 0.000 4.754 9 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.222 9 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.222 9 G C 1.140 176.042 174.900 0.004 0.000 1.377 9 G CA 1.043 46.148 45.100 0.009 0.000 0.942 9 G HN 1.197 nan 8.290 nan 0.000 0.671 10 I N 0.824 121.371 120.570 -0.038 0.000 3.616 10 I HA 0.147 4.316 4.170 -0.002 0.000 0.296 10 I C 2.650 178.704 176.117 -0.106 0.000 1.226 10 I CA 0.964 62.222 61.300 -0.070 0.000 1.394 10 I CB 0.278 38.207 38.000 -0.119 0.000 1.171 10 I HN 0.215 nan 8.210 nan 0.000 0.442 11 V N 1.575 121.418 119.914 -0.118 0.000 2.439 11 V HA -0.286 3.832 4.120 -0.002 0.000 0.253 11 V C 2.604 178.674 176.094 -0.040 0.000 1.074 11 V CA 2.104 64.321 62.300 -0.137 0.000 1.076 11 V CB -1.746 30.030 31.823 -0.079 0.000 0.664 11 V HN 0.638 nan 8.190 nan 0.000 0.461 12 G N 0.038 108.834 108.800 -0.007 0.000 2.507 12 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.221 12 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.221 12 G C 1.540 176.471 174.900 0.052 0.000 1.119 12 G CA 1.400 46.519 45.100 0.031 0.000 0.751 12 G HN 0.553 nan 8.290 nan 0.000 0.574 13 K N -0.661 119.745 120.400 0.011 0.000 2.063 13 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 13 K C 2.201 178.856 176.600 0.091 0.000 1.048 13 K CA 1.269 57.567 56.287 0.019 0.000 0.928 13 K CB -0.372 32.095 32.500 -0.054 0.000 0.713 13 K HN 0.328 nan 8.250 nan 0.000 0.442 14 Y N -0.051 120.161 120.300 -0.146 0.000 2.163 14 Y HA 0.095 4.645 4.550 -0.001 0.000 0.288 14 Y C 1.807 177.808 175.900 0.167 0.000 1.136 14 Y CA 0.874 58.920 58.100 -0.089 0.000 1.147 14 Y CB -0.932 37.505 38.460 -0.038 0.000 0.987 14 Y HN 0.386 nan 8.280 nan 0.000 0.509 15 G N -0.626 108.333 108.800 0.266 0.000 2.568 15 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.222 15 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.222 15 G C 0.916 175.925 174.900 0.182 0.000 1.321 15 G CA 0.340 45.553 45.100 0.189 0.000 0.893 15 G HN 0.315 nan 8.290 nan 0.000 0.569 16 T N 0.508 115.137 114.554 0.125 0.000 2.833 16 T HA 0.007 4.356 4.350 -0.002 0.000 0.269 16 T C 1.568 176.328 174.700 0.099 0.000 1.054 16 T CA 2.191 64.349 62.100 0.097 0.000 1.135 16 T CB -0.328 68.573 68.868 0.056 0.000 0.869 16 T HN 0.616 nan 8.240 nan 0.000 0.466 17 R N -1.125 119.441 120.500 0.111 0.000 2.652 17 R HA 0.429 4.767 4.340 -0.002 0.000 0.272 17 R C 0.417 176.766 176.300 0.082 0.000 1.162 17 R CA -0.115 55.990 56.100 0.008 0.000 1.199 17 R CB 0.087 30.321 30.300 -0.110 0.000 1.166 17 R HN 0.411 nan 8.270 nan 0.000 0.597 18 Y N -1.908 118.265 120.300 -0.213 0.000 2.868 18 Y HA -0.292 4.257 4.550 -0.001 0.000 0.467 18 Y C 0.644 176.371 175.900 -0.287 0.000 1.205 18 Y CA 1.051 58.880 58.100 -0.451 0.000 2.531 18 Y CB -1.723 36.004 38.460 -1.223 0.000 1.212 18 Y HN 1.002 nan 8.280 nan 0.000 0.623 19 G N -0.733 108.082 108.800 0.025 0.000 2.375 19 G HA2 0.545 4.504 3.960 -0.002 0.000 0.663 19 G HA3 0.545 4.504 3.960 -0.002 0.000 0.663 19 G C 0.115 175.117 174.900 0.169 0.000 1.391 19 G CA 0.180 45.332 45.100 0.087 0.000 0.949 19 G HN 1.353 nan 8.290 nan 0.000 0.646 20 A N 0.295 123.184 122.820 0.115 0.000 1.897 20 A HA 0.273 4.591 4.320 -0.002 0.000 0.215 20 A C 2.720 180.351 177.584 0.079 0.000 1.181 20 A CA 2.838 54.934 52.037 0.098 0.000 0.620 20 A CB -0.705 18.331 19.000 0.060 0.000 0.821 20 A HN 1.549 nan 8.150 nan 0.000 0.443 21 S N -0.347 115.391 115.700 0.063 0.000 2.356 21 S HA -0.088 4.380 4.470 -0.002 0.000 0.223 21 S C 1.890 176.517 174.600 0.046 0.000 1.032 21 S CA 1.481 59.706 58.200 0.043 0.000 1.005 21 S CB -0.478 62.741 63.200 0.032 0.000 0.867 21 S HN 0.492 nan 8.310 nan 0.000 0.449 22 L N 1.749 123.018 121.223 0.077 0.000 2.046 22 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 22 L C 2.614 179.534 176.870 0.084 0.000 1.077 22 L CA 1.661 56.556 54.840 0.093 0.000 0.747 22 L CB -0.719 41.426 42.059 0.143 0.000 0.896 22 L HN 0.381 nan 8.230 nan 0.000 0.432 23 R N 0.945 121.522 120.500 0.128 0.000 2.193 23 R HA -0.165 4.173 4.340 -0.002 0.000 0.229 23 R C 1.905 178.180 176.300 -0.043 0.000 1.110 23 R CA 1.230 57.329 56.100 -0.000 0.000 0.988 23 R CB -0.322 30.004 30.300 0.043 0.000 0.871 23 R HN 0.314 nan 8.270 nan 0.000 0.458 24 K N 0.565 120.958 120.400 -0.011 0.000 2.057 24 K HA -0.118 4.200 4.320 -0.002 0.000 0.206 24 K C 2.197 178.769 176.600 -0.047 0.000 1.050 24 K CA 1.743 58.016 56.287 -0.023 0.000 0.935 24 K CB -0.011 32.483 32.500 -0.009 0.000 0.715 24 K HN 0.130 nan 8.250 nan 0.000 0.439 25 Q N 0.736 120.504 119.800 -0.053 0.000 2.016 25 Q HA -0.028 4.310 4.340 -0.002 0.000 0.200 25 Q C 2.049 177.975 176.000 -0.123 0.000 0.978 25 Q CA 1.226 56.980 55.803 -0.082 0.000 0.833 25 Q CB -0.121 28.569 28.738 -0.080 0.000 0.895 25 Q HN 0.281 nan 8.270 nan 0.000 0.427 26 I N 0.429 120.916 120.570 -0.140 0.000 2.546 26 I HA -0.255 3.913 4.170 -0.002 0.000 0.255 26 I C 2.109 178.118 176.117 -0.179 0.000 1.163 26 I CA 0.851 62.041 61.300 -0.184 0.000 1.457 26 I CB -0.014 37.867 38.000 -0.197 0.000 1.092 26 I HN 0.195 nan 8.210 nan 0.000 0.434 27 K N 1.349 121.654 120.400 -0.159 0.000 2.009 27 K HA -0.256 4.062 4.320 -0.002 0.000 0.210 27 K C 2.033 178.579 176.600 -0.091 0.000 1.049 27 K CA 1.844 58.066 56.287 -0.109 0.000 0.929 27 K CB -0.125 32.330 32.500 -0.076 0.000 0.714 27 K HN 0.211 nan 8.250 nan 0.000 0.440 28 K N -0.588 119.756 120.400 -0.094 0.000 2.147 28 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 28 K C 1.818 178.356 176.600 -0.103 0.000 1.049 28 K CA 1.405 57.644 56.287 -0.079 0.000 0.936 28 K CB -0.012 32.445 32.500 -0.072 0.000 0.722 28 K HN 0.162 nan 8.250 nan 0.000 0.446 29 M N -0.120 119.385 119.600 -0.158 0.000 2.382 29 M HA 0.061 4.540 4.480 -0.002 0.000 0.247 29 M C 0.933 177.131 176.300 -0.170 0.000 1.104 29 M CA 0.923 56.097 55.300 -0.210 0.000 1.030 29 M CB 0.708 33.067 32.600 -0.401 0.000 1.424 29 M HN 0.015 nan 8.290 nan 0.000 0.486 30 E N -1.529 118.569 120.200 -0.170 0.000 2.162 30 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 30 E C 1.789 178.010 176.600 -0.631 0.000 0.953 30 E CA 0.426 56.683 56.400 -0.239 0.000 0.849 30 E CB 0.224 29.881 29.700 -0.071 0.000 0.810 30 E HN 0.127 nan 8.360 nan 0.000 0.470 31 V N 0.855 120.581 119.914 -0.313 0.000 2.490 31 V HA -0.220 3.898 4.120 -0.002 0.000 0.250 31 V C 1.902 177.939 176.094 -0.095 0.000 1.061 31 V CA 1.858 64.074 62.300 -0.139 0.000 1.064 31 V CB -0.137 31.720 31.823 0.056 0.000 0.670 31 V HN 0.215 nan 8.190 nan 0.000 0.461 32 S N -0.180 115.472 115.700 -0.080 0.000 2.419 32 S HA -0.242 4.226 4.470 -0.002 0.000 0.233 32 S C 1.868 176.464 174.600 -0.006 0.000 1.016 32 S CA 1.634 59.822 58.200 -0.021 0.000 0.974 32 S CB -0.277 62.908 63.200 -0.024 0.000 0.786 32 S HN 0.868 nan 8.310 nan 0.000 0.492 33 Q N 1.014 120.802 119.800 -0.020 0.000 2.079 33 Q HA -0.201 4.138 4.340 -0.002 0.000 0.200 33 Q C 1.412 177.541 176.000 0.215 0.000 0.974 33 Q CA 1.429 57.313 55.803 0.135 0.000 0.840 33 Q CB -0.546 28.353 28.738 0.267 0.000 0.898 33 Q HN 0.545 nan 8.270 nan 0.000 0.430 34 H N 1.138 120.308 119.070 0.166 0.000 2.421 34 H HA 0.029 4.583 4.556 -0.002 0.000 0.298 34 H C 0.814 176.226 175.328 0.139 0.000 1.087 34 H CA 1.066 57.193 56.048 0.132 0.000 1.330 34 H CB -0.546 29.269 29.762 0.087 0.000 1.388 34 H HN 0.195 nan 8.280 nan 0.000 0.526 35 S N 1.876 117.718 115.700 0.236 0.000 2.752 35 S HA -0.030 4.439 4.470 -0.002 0.000 0.329 35 S C 0.054 174.813 174.600 0.266 0.000 1.204 35 S CA -0.351 57.976 58.200 0.212 0.000 1.252 35 S CB -0.373 62.935 63.200 0.180 0.000 1.053 35 S HN 0.232 nan 8.310 nan 0.000 0.533 36 K N 3.271 123.838 120.400 0.278 0.000 2.604 36 K HA -0.083 4.236 4.320 -0.002 0.000 0.278 36 K C -0.400 176.477 176.600 0.462 0.000 0.975 36 K CA 1.019 57.521 56.287 0.359 0.000 1.066 36 K CB 0.136 32.857 32.500 0.369 0.000 0.840 36 K HN 0.668 nan 8.250 nan 0.000 0.491 37 Y N 2.585 122.960 120.300 0.125 0.000 2.553 37 Y HA 0.391 4.940 4.550 -0.002 0.000 0.347 37 Y C -0.936 174.649 175.900 -0.526 0.000 1.019 37 Y CA -1.609 56.382 58.100 -0.182 0.000 1.032 37 Y CB 1.013 39.338 38.460 -0.225 0.000 1.284 37 Y HN 0.471 nan 8.280 nan 0.000 0.466 38 F N 3.180 122.456 119.950 -1.124 0.000 2.410 38 F HA 0.524 5.050 4.527 -0.002 0.000 0.348 38 F C -0.075 175.562 175.800 -0.272 0.000 1.106 38 F CA -1.544 55.891 58.000 -0.942 0.000 1.163 38 F CB -0.132 38.215 39.000 -1.088 0.000 1.129 38 F HN 0.564 nan 8.300 nan 0.000 0.516 39 C N 5.114 124.459 119.300 0.074 0.000 2.644 39 C HA 0.119 4.578 4.460 -0.002 0.000 0.417 39 C C 1.761 176.904 174.990 0.255 0.000 1.304 39 C CA -0.167 58.942 59.018 0.151 0.000 2.035 39 C CB -0.446 27.387 27.740 0.156 0.000 2.673 39 C HN 1.082 nan 8.230 nan 0.000 0.602 40 E N 2.364 122.691 120.200 0.212 0.000 2.118 40 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 40 E C 1.308 178.080 176.600 0.288 0.000 0.992 40 E CA 1.515 58.060 56.400 0.242 0.000 0.804 40 E CB -0.125 29.656 29.700 0.135 0.000 0.741 40 E HN 0.829 nan 8.360 nan 0.000 0.458 41 F N 0.868 120.868 119.950 0.083 0.000 2.022 41 F HA -0.186 4.340 4.527 -0.002 0.000 0.293 41 F C 2.508 178.341 175.800 0.054 0.000 1.142 41 F CA 1.162 59.197 58.000 0.059 0.000 1.177 41 F CB -0.907 38.120 39.000 0.045 0.000 0.982 41 F HN 0.211 nan 8.300 nan 0.000 0.473 42 C N -1.335 118.114 119.300 0.249 0.000 2.522 42 C HA 0.539 4.997 4.460 -0.002 0.000 0.280 42 C C 2.205 177.238 174.990 0.072 0.000 1.303 42 C CA 0.620 59.697 59.018 0.098 0.000 1.709 42 C CB -0.136 27.658 27.740 0.091 0.000 2.071 42 C HN 0.827 nan 8.230 nan 0.000 0.492 43 G N 0.636 109.502 108.800 0.110 0.000 2.195 43 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.224 43 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.224 43 G C -0.007 174.913 174.900 0.033 0.000 0.990 43 G CA 0.146 45.276 45.100 0.049 0.000 0.639 43 G HN 0.697 nan 8.290 nan 0.000 0.514 44 K N -0.571 119.872 120.400 0.071 0.000 2.168 44 K HA 0.511 4.829 4.320 -0.002 0.000 0.258 44 K C -0.205 176.443 176.600 0.081 0.000 1.010 44 K CA -0.645 55.712 56.287 0.117 0.000 0.929 44 K CB 0.668 33.237 32.500 0.116 0.000 0.998 44 K HN 0.014 nan 8.250 nan 0.000 0.479 45 F N 1.359 121.380 119.950 0.119 0.000 2.913 45 F HA 0.089 4.614 4.527 -0.002 0.000 0.306 45 F C 1.209 177.083 175.800 0.124 0.000 1.205 45 F CA -0.121 57.956 58.000 0.128 0.000 1.359 45 F CB -0.117 38.942 39.000 0.098 0.000 1.260 45 F HN 0.669 nan 8.300 nan 0.000 0.545 46 A N -0.587 122.331 122.820 0.163 0.000 1.935 46 A HA 0.088 4.406 4.320 -0.002 0.000 0.214 46 A C 1.013 178.686 177.584 0.149 0.000 1.178 46 A CA 0.262 52.386 52.037 0.146 0.000 0.640 46 A CB -0.277 18.794 19.000 0.117 0.000 0.825 46 A HN 0.054 nan 8.150 nan 0.000 0.447 47 V N 1.243 121.249 119.914 0.153 0.000 2.540 47 V HA 0.274 4.393 4.120 -0.002 0.000 0.297 47 V C 0.189 176.415 176.094 0.219 0.000 1.024 47 V CA 0.528 62.934 62.300 0.177 0.000 1.105 47 V CB 0.554 32.481 31.823 0.174 0.000 0.938 47 V HN 0.497 nan 8.190 nan 0.000 0.482 48 K N 3.665 124.183 120.400 0.198 0.000 2.480 48 K HA 0.509 4.827 4.320 -0.002 0.000 0.258 48 K C -0.548 176.087 176.600 0.057 0.000 0.990 48 K CA -0.861 55.525 56.287 0.165 0.000 0.857 48 K CB 1.695 34.258 32.500 0.104 0.000 1.384 48 K HN 0.555 nan 8.250 nan 0.000 0.446 49 R N 2.326 122.762 120.500 -0.107 0.000 2.216 49 R HA 0.145 4.483 4.340 -0.002 0.000 0.332 49 R C 0.569 176.661 176.300 -0.347 0.000 1.056 49 R CA 0.059 55.858 56.100 -0.502 0.000 0.901 49 R CB 0.579 30.568 30.300 -0.518 0.000 1.039 49 R HN 0.660 nan 8.270 nan 0.000 0.456 50 K N 2.845 123.016 120.400 -0.382 0.000 2.076 50 K HA 0.035 4.353 4.320 -0.002 0.000 0.204 50 K C -0.092 176.357 176.600 -0.251 0.000 1.051 50 K CA 1.336 57.472 56.287 -0.251 0.000 0.949 50 K CB 0.266 32.643 32.500 -0.205 0.000 0.726 50 K HN 0.641 nan 8.250 nan 0.000 0.443 51 A N -0.463 122.149 122.820 -0.348 0.000 2.506 51 A HA 0.307 4.626 4.320 -0.002 0.000 0.305 51 A C -1.437 175.933 177.584 -0.357 0.000 1.166 51 A CA -0.590 51.283 52.037 -0.272 0.000 0.638 51 A CB 0.825 19.706 19.000 -0.199 0.000 1.336 51 A HN -0.074 nan 8.150 nan 0.000 0.493 52 V N 1.364 121.121 119.914 -0.262 0.000 2.493 52 V HA 0.439 4.558 4.120 -0.002 0.000 0.292 52 V C 1.374 177.322 176.094 -0.243 0.000 1.016 52 V CA 2.204 64.342 62.300 -0.269 0.000 1.097 52 V CB 0.008 31.704 31.823 -0.212 0.000 0.947 52 V HN 2.725 nan 8.190 nan 0.000 0.479 53 G N 5.592 114.264 108.800 -0.214 0.000 2.168 53 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.263 53 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.263 53 G C 0.018 174.822 174.900 -0.161 0.000 0.977 53 G CA 0.471 45.556 45.100 -0.024 0.000 0.659 53 G HN 0.897 nan 8.290 nan 0.000 0.533 54 I N -0.734 119.478 120.570 -0.597 0.000 2.406 54 I HA 0.631 4.800 4.170 -0.002 0.000 0.290 54 I C -0.417 175.056 176.117 -1.073 0.000 0.999 54 I CA -1.018 59.946 61.300 -0.559 0.000 1.124 54 I CB 1.170 38.978 38.000 -0.320 0.000 1.289 54 I HN 0.060 nan 8.210 nan 0.000 0.441 55 W N 3.762 125.004 121.300 -0.098 0.000 2.936 55 W HA 0.759 5.417 4.660 -0.003 0.000 0.338 55 W C 0.053 176.526 176.519 -0.076 0.000 1.121 55 W CA -0.768 56.517 57.345 -0.099 0.000 1.209 55 W CB 2.147 31.518 29.460 -0.149 0.000 1.420 55 W HN 0.512 nan 8.180 nan 0.000 0.516 56 G N 0.330 109.166 108.800 0.061 0.000 2.719 56 G HA2 0.478 4.437 3.960 -0.002 0.000 0.298 56 G HA3 0.478 4.437 3.960 -0.002 0.000 0.298 56 G C -1.855 173.093 174.900 0.079 0.000 1.411 56 G CA -0.868 44.259 45.100 0.045 0.000 0.991 56 G HN 0.739 nan 8.290 nan 0.000 0.509 57 C N 2.674 122.021 119.300 0.078 0.000 2.347 57 C HA 0.518 4.976 4.460 -0.002 0.000 0.353 57 C C 1.686 176.723 174.990 0.077 0.000 1.273 57 C CA -0.508 58.565 59.018 0.092 0.000 1.861 57 C CB -0.074 27.727 27.740 0.102 0.000 2.420 57 C HN 0.899 nan 8.230 nan 0.000 0.542 58 K N 2.826 123.273 120.400 0.079 0.000 2.025 58 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 58 K C 1.844 178.485 176.600 0.067 0.000 1.049 58 K CA 2.193 58.520 56.287 0.066 0.000 0.933 58 K CB -0.060 32.480 32.500 0.067 0.000 0.714 58 K HN 0.908 nan 8.250 nan 0.000 0.438 59 D N 1.346 121.793 120.400 0.078 0.000 2.081 59 D HA -0.184 4.454 4.640 -0.002 0.000 0.194 59 D C 2.246 178.591 176.300 0.076 0.000 0.986 59 D CA 1.838 55.881 54.000 0.073 0.000 0.837 59 D CB -0.774 40.071 40.800 0.075 0.000 0.985 59 D HN 0.401 nan 8.370 nan 0.000 0.448 60 C N -1.160 118.199 119.300 0.099 0.000 2.467 60 C HA 0.511 4.970 4.460 -0.002 0.000 0.279 60 C C 2.275 177.331 174.990 0.109 0.000 1.347 60 C CA 0.608 59.699 59.018 0.122 0.000 1.748 60 C CB -0.697 27.163 27.740 0.200 0.000 1.977 60 C HN 0.711 nan 8.230 nan 0.000 0.501 61 G N 0.298 109.151 108.800 0.088 0.000 2.176 61 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.232 61 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.232 61 G C 0.021 174.948 174.900 0.045 0.000 0.986 61 G CA 0.265 45.400 45.100 0.059 0.000 0.643 61 G HN 0.757 nan 8.290 nan 0.000 0.522 62 K N 0.900 121.332 120.400 0.054 0.000 2.383 62 K HA 0.468 4.787 4.320 -0.002 0.000 0.286 62 K C 0.259 176.855 176.600 -0.006 0.000 1.051 62 K CA -0.148 56.136 56.287 -0.006 0.000 0.974 62 K CB 0.665 33.124 32.500 -0.069 0.000 0.968 62 K HN 0.087 nan 8.250 nan 0.000 0.475 63 V N 4.393 124.292 119.914 -0.024 0.000 2.581 63 V HA 0.454 4.572 4.120 -0.002 0.000 0.303 63 V C -0.235 175.850 176.094 -0.016 0.000 1.041 63 V CA -0.784 61.508 62.300 -0.013 0.000 0.907 63 V CB 1.594 33.399 31.823 -0.029 0.000 0.994 63 V HN 0.735 nan 8.190 nan 0.000 0.442 64 K N 1.926 122.343 120.400 0.029 0.000 2.508 64 K HA 0.802 5.120 4.320 -0.002 0.000 0.260 64 K C -0.722 175.946 176.600 0.113 0.000 0.949 64 K CA -0.578 55.736 56.287 0.044 0.000 0.834 64 K CB 2.422 34.952 32.500 0.051 0.000 1.365 64 K HN 0.868 nan 8.250 nan 0.000 0.437 65 A N 1.199 124.065 122.820 0.077 0.000 2.322 65 A HA 0.789 5.107 4.320 -0.002 0.000 0.269 65 A C 0.095 177.773 177.584 0.156 0.000 1.094 65 A CA 0.446 52.544 52.037 0.102 0.000 0.807 65 A CB 0.847 19.864 19.000 0.028 0.000 1.047 65 A HN 0.864 nan 8.150 nan 0.000 0.487 66 G N -0.711 108.217 108.800 0.212 0.000 2.428 66 G HA2 0.585 4.543 3.960 -0.002 0.000 0.305 66 G HA3 0.585 4.543 3.960 -0.002 0.000 0.305 66 G C -0.030 174.955 174.900 0.142 0.000 1.260 66 G CA 0.039 45.187 45.100 0.081 0.000 0.853 66 G HN 1.348 nan 8.290 nan 0.000 0.480 67 G N -1.001 107.803 108.800 0.007 0.000 2.616 67 G HA2 0.595 4.554 3.960 -0.002 0.000 0.268 67 G HA3 0.595 4.554 3.960 -0.002 0.000 0.268 67 G C 1.319 176.308 174.900 0.149 0.000 1.213 67 G CA 0.873 45.992 45.100 0.033 0.000 0.926 67 G HN 1.496 nan 8.290 nan 0.000 0.523 68 A N -0.427 122.378 122.820 -0.025 0.000 1.855 68 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 68 A C 2.030 179.390 177.584 -0.373 0.000 1.191 68 A CA 1.569 53.431 52.037 -0.291 0.000 0.613 68 A CB -0.603 18.045 19.000 -0.586 0.000 0.829 68 A HN 0.658 nan 8.150 nan 0.000 0.442 69 Y N -0.780 119.630 120.300 0.183 0.000 2.397 69 Y HA 0.202 4.751 4.550 -0.002 0.000 0.292 69 Y C 1.532 177.534 175.900 0.170 0.000 1.115 69 Y CA 1.012 59.208 58.100 0.161 0.000 1.208 69 Y CB -0.227 38.251 38.460 0.030 0.000 1.046 69 Y HN 0.237 nan 8.280 nan 0.000 0.552 70 T N -1.075 113.494 114.554 0.025 0.000 2.924 70 T HA 0.309 4.658 4.350 -0.002 0.000 0.291 70 T C 0.884 174.902 174.700 -1.137 0.000 1.045 70 T CA -0.660 61.191 62.100 -0.415 0.000 1.015 70 T CB 1.382 70.111 68.868 -0.232 0.000 1.103 70 T HN 0.066 nan 8.240 nan 0.000 0.496 71 M N 3.224 121.824 119.600 -1.668 0.000 2.086 71 M HA 0.160 4.639 4.480 -0.002 0.000 0.261 71 M C 0.736 176.395 176.300 -1.068 0.000 1.067 71 M CA 1.902 56.057 55.300 -1.910 0.000 1.116 71 M CB -0.623 30.931 32.600 -1.742 0.000 1.348 71 M HN 0.627 nan 8.290 nan 0.000 0.407 72 N N -1.667 116.614 118.700 -0.698 0.000 3.649 72 N HA 0.556 5.295 4.740 -0.002 0.000 0.342 72 N C -1.469 173.898 175.510 -0.238 0.000 1.609 72 N CA 0.666 53.481 53.050 -0.391 0.000 0.692 72 N CB 0.999 39.311 38.487 -0.292 0.000 2.712 72 N HN 0.340 nan 8.380 nan 0.000 0.598 73 T N -4.260 110.210 114.554 -0.139 0.000 2.843 73 T HA 0.455 4.804 4.350 -0.002 0.000 0.324 73 T C 0.265 174.932 174.700 -0.055 0.000 1.860 73 T CA 0.004 62.053 62.100 -0.085 0.000 1.021 73 T CB -0.085 68.740 68.868 -0.072 0.000 1.858 73 T HN 0.452 nan 8.240 nan 0.000 0.521 74 A N 1.021 123.821 122.820 -0.034 0.000 1.898 74 A HA 0.161 4.479 4.320 -0.002 0.000 0.216 74 A C 2.436 180.007 177.584 -0.021 0.000 1.181 74 A CA 2.264 54.289 52.037 -0.021 0.000 0.620 74 A CB -1.266 17.727 19.000 -0.013 0.000 0.819 74 A HN 0.977 nan 8.150 nan 0.000 0.442 75 S N -0.012 115.675 115.700 -0.022 0.000 2.368 75 S HA -0.031 4.437 4.470 -0.002 0.000 0.225 75 S C 2.317 176.905 174.600 -0.020 0.000 1.030 75 S CA 1.166 59.355 58.200 -0.017 0.000 0.999 75 S CB -0.462 62.730 63.200 -0.014 0.000 0.844 75 S HN 0.783 nan 8.310 nan 0.000 0.459 76 A N 1.212 124.013 122.820 -0.031 0.000 1.902 76 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 76 A C 2.330 179.898 177.584 -0.027 0.000 1.181 76 A CA 1.523 53.540 52.037 -0.033 0.000 0.623 76 A CB -0.923 18.045 19.000 -0.053 0.000 0.818 76 A HN 0.343 nan 8.150 nan 0.000 0.443 77 V N -0.229 119.669 119.914 -0.026 0.000 2.343 77 V HA -0.232 3.886 4.120 -0.002 0.000 0.247 77 V C 2.715 178.804 176.094 -0.009 0.000 1.051 77 V CA 2.484 64.775 62.300 -0.016 0.000 1.036 77 V CB -1.315 30.502 31.823 -0.011 0.000 0.654 77 V HN 0.607 nan 8.190 nan 0.000 0.451 78 T N -0.009 114.540 114.554 -0.009 0.000 2.777 78 T HA -0.123 4.225 4.350 -0.002 0.000 0.266 78 T C 1.963 176.660 174.700 -0.005 0.000 1.040 78 T CA 1.534 63.631 62.100 -0.005 0.000 1.141 78 T CB -0.167 68.698 68.868 -0.005 0.000 0.868 78 T HN 0.297 nan 8.240 nan 0.000 0.444 79 V N 2.973 122.882 119.914 -0.008 0.000 2.343 79 V HA -0.228 3.890 4.120 -0.002 0.000 0.247 79 V C 2.681 178.772 176.094 -0.006 0.000 1.051 79 V CA 1.986 64.282 62.300 -0.007 0.000 1.036 79 V CB -0.774 31.044 31.823 -0.009 0.000 0.654 79 V HN 0.556 nan 8.190 nan 0.000 0.451 80 R N 0.587 121.083 120.500 -0.007 0.000 2.081 80 R HA -0.111 4.227 4.340 -0.002 0.000 0.235 80 R C 2.265 178.564 176.300 -0.001 0.000 1.131 80 R CA 1.866 57.964 56.100 -0.005 0.000 0.960 80 R CB -0.936 29.360 30.300 -0.005 0.000 0.856 80 R HN 0.417 nan 8.270 nan 0.000 0.436 81 S N 0.478 116.178 115.700 0.000 0.000 2.368 81 S HA -0.154 4.314 4.470 -0.002 0.000 0.225 81 S C 1.944 176.545 174.600 0.002 0.000 1.030 81 S CA 1.733 59.934 58.200 0.003 0.000 0.999 81 S CB -0.370 62.832 63.200 0.003 0.000 0.844 81 S HN 0.544 nan 8.310 nan 0.000 0.459 82 T N 1.938 116.493 114.554 0.000 0.000 2.746 82 T HA 0.027 4.375 4.350 -0.002 0.000 0.267 82 T C 1.662 176.363 174.700 0.001 0.000 1.039 82 T CA 0.985 63.085 62.100 0.001 0.000 1.142 82 T CB -0.435 68.433 68.868 -0.000 0.000 0.866 82 T HN 0.314 nan 8.240 nan 0.000 0.444 83 I N 0.314 120.884 120.570 0.000 0.000 2.226 83 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 83 I C 2.878 178.996 176.117 0.002 0.000 1.100 83 I CA 1.301 62.601 61.300 0.000 0.000 1.374 83 I CB -0.322 37.677 38.000 -0.001 0.000 1.057 83 I HN 0.165 nan 8.210 nan 0.000 0.413 84 R N 0.253 120.755 120.500 0.003 0.000 2.081 84 R HA -0.104 4.234 4.340 -0.002 0.000 0.235 84 R C 2.446 178.749 176.300 0.004 0.000 1.131 84 R CA 0.956 57.058 56.100 0.004 0.000 0.960 84 R CB -0.238 30.065 30.300 0.006 0.000 0.856 84 R HN 0.244 nan 8.270 nan 0.000 0.436 85 R N 0.915 121.417 120.500 0.004 0.000 2.081 85 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 85 R C 2.292 178.594 176.300 0.003 0.000 1.131 85 R CA 1.129 57.230 56.100 0.003 0.000 0.960 85 R CB -0.878 29.424 30.300 0.003 0.000 0.856 85 R HN 0.292 nan 8.270 nan 0.000 0.436 86 L N 0.414 121.638 121.223 0.002 0.000 2.046 86 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 86 L C 2.816 179.688 176.870 0.002 0.000 1.077 86 L CA 1.194 56.035 54.840 0.002 0.000 0.747 86 L CB -0.489 41.571 42.059 0.001 0.000 0.896 86 L HN 0.133 nan 8.230 nan 0.000 0.432 87 R N 0.834 121.336 120.500 0.003 0.000 2.081 87 R HA -0.214 4.124 4.340 -0.002 0.000 0.235 87 R C 2.053 178.355 176.300 0.003 0.000 1.131 87 R CA 1.862 57.964 56.100 0.003 0.000 0.960 87 R CB -0.205 30.097 30.300 0.003 0.000 0.856 87 R HN 0.454 nan 8.270 nan 0.000 0.436 88 E N 0.631 120.833 120.200 0.004 0.000 2.110 88 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 88 E C 2.091 178.693 176.600 0.003 0.000 0.988 88 E CA 1.525 57.928 56.400 0.004 0.000 0.804 88 E CB -0.022 29.680 29.700 0.004 0.000 0.745 88 E HN 0.599 nan 8.360 nan 0.000 0.458 89 Q N -0.316 119.486 119.800 0.003 0.000 2.079 89 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 89 Q C 1.954 177.956 176.000 0.002 0.000 0.974 89 Q CA 1.873 57.678 55.803 0.002 0.000 0.840 89 Q CB -0.428 28.311 28.738 0.002 0.000 0.898 89 Q HN 0.079 nan 8.270 nan 0.000 0.430 90 T N 2.073 116.628 114.554 0.002 0.000 2.746 90 T HA -0.195 4.153 4.350 -0.002 0.000 0.267 90 T C 1.667 176.368 174.700 0.002 0.000 1.039 90 T CA 1.665 63.766 62.100 0.002 0.000 1.142 90 T CB -0.250 68.620 68.868 0.002 0.000 0.866 90 T HN 0.693 nan 8.240 nan 0.000 0.444 91 E N 2.159 122.360 120.200 0.003 0.000 2.077 91 E HA 0.025 4.373 4.350 -0.002 0.000 0.193 91 E C 1.448 178.050 176.600 0.003 0.000 0.989 91 E CA 0.676 57.077 56.400 0.003 0.000 0.800 91 E CB -0.573 29.129 29.700 0.003 0.000 0.746 91 E HN 0.451 nan 8.360 nan 0.000 0.452 92 A N 0.000 122.822 122.820 0.003 0.000 2.254 92 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 92 A CA 0.000 52.038 52.037 0.002 0.000 0.836 92 A CB 0.000 19.001 19.000 0.002 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486