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 1hz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVQGNRGPQA ANVVKL 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 0.000 176.191 176.300 -0.181 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 Q N 0.581 120.193 119.800 -0.313 0.000 2.484 2 Q HA 0.698 5.038 4.340 -0.000 0.000 0.285 2 Q C -1.765 174.066 176.000 -0.281 0.000 1.097 2 Q CA -0.667 54.894 55.803 -0.404 0.000 0.802 2 Q CB 2.524 30.789 28.738 -0.788 0.000 1.444 2 Q HN 0.503 nan 8.270 nan 0.000 0.429 3 R N 0.237 120.679 120.500 -0.096 0.000 2.750 3 R HA 0.889 5.229 4.340 -0.000 0.000 0.281 3 R C -0.854 175.608 176.300 0.269 0.000 0.972 3 R CA -0.456 55.711 56.100 0.111 0.000 0.912 3 R CB 2.206 32.542 30.300 0.059 0.000 1.187 3 R HN 0.900 nan 8.270 nan 0.000 0.464 4 G N 1.035 110.017 108.800 0.304 0.000 2.554 4 G HA2 0.295 4.255 3.960 -0.000 0.000 0.306 4 G HA3 0.295 4.255 3.960 -0.000 0.000 0.306 4 G C -1.828 173.134 174.900 0.102 0.000 1.320 4 G CA -0.526 44.706 45.100 0.221 0.000 0.800 4 G HN 0.337 nan 8.290 nan 0.000 0.481 5 K N 0.061 120.495 120.400 0.057 0.000 2.378 5 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 5 K C -0.478 176.119 176.600 -0.005 0.000 0.931 5 K CA -0.635 55.666 56.287 0.024 0.000 0.794 5 K CB 2.385 34.910 32.500 0.042 0.000 1.181 5 K HN 0.304 nan 8.250 nan 0.000 0.425 6 V N 5.398 125.294 119.914 -0.029 0.000 2.493 6 V HA -0.065 4.055 4.120 -0.000 0.000 0.292 6 V C 1.561 177.681 176.094 0.043 0.000 1.016 6 V CA 0.575 62.855 62.300 -0.034 0.000 1.097 6 V CB 0.804 32.596 31.823 -0.050 0.000 0.947 6 V HN 0.867 nan 8.190 nan 0.000 0.479 7 K N 5.615 126.054 120.400 0.066 0.000 2.076 7 K HA 0.002 4.321 4.320 -0.000 0.000 0.204 7 K C 0.355 177.142 176.600 0.310 0.000 1.051 7 K CA 1.005 57.396 56.287 0.174 0.000 0.949 7 K CB 0.345 32.978 32.500 0.221 0.000 0.726 7 K HN 0.837 nan 8.250 nan 0.000 0.443 8 W N -1.821 119.557 121.300 0.131 0.000 3.161 8 W HA 0.437 5.097 4.660 -0.000 0.000 0.314 8 W C -2.306 174.331 176.519 0.198 0.000 1.245 8 W CA -1.235 56.189 57.345 0.131 0.000 1.191 8 W CB 0.186 29.705 29.460 0.099 0.000 1.392 8 W HN -0.133 nan 8.180 nan 0.000 0.568 9 F N 3.443 123.512 119.950 0.199 0.000 2.605 9 F HA 0.304 4.831 4.527 -0.000 0.000 0.320 9 F C -1.171 174.718 175.800 0.148 0.000 1.159 9 F CA -0.547 57.424 58.000 -0.048 0.000 0.999 9 F CB 1.445 40.365 39.000 -0.134 0.000 1.258 9 F HN 0.382 nan 8.300 nan 0.000 0.464 10 N N 4.380 122.891 118.700 -0.315 0.000 2.457 10 N HA 0.120 4.860 4.740 -0.000 0.000 0.250 10 N C 0.173 175.495 175.510 -0.313 0.000 0.982 10 N CA -0.246 52.709 53.050 -0.157 0.000 0.941 10 N CB 0.849 39.276 38.487 -0.100 0.000 1.120 10 N HN 0.802 nan 8.380 nan 0.000 0.505 11 N N 2.941 121.638 118.700 -0.005 0.000 2.515 11 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 11 N C 0.991 176.446 175.510 -0.092 0.000 1.109 11 N CA 0.647 53.727 53.050 0.049 0.000 0.903 11 N CB 0.098 38.654 38.487 0.114 0.000 0.969 11 N HN 0.680 nan 8.380 nan 0.000 0.450 12 E N 0.797 120.920 120.200 -0.128 0.000 2.060 12 E HA -0.002 4.348 4.350 -0.000 0.000 0.189 12 E C 1.201 177.698 176.600 -0.172 0.000 0.974 12 E CA 0.683 57.003 56.400 -0.133 0.000 0.808 12 E CB 0.133 29.773 29.700 -0.101 0.000 0.768 12 E HN 0.338 nan 8.360 nan 0.000 0.453 13 K N -0.824 119.423 120.400 -0.254 0.000 2.228 13 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 13 K C 1.099 177.522 176.600 -0.296 0.000 1.051 13 K CA 0.642 56.739 56.287 -0.316 0.000 0.960 13 K CB 0.315 32.446 32.500 -0.615 0.000 0.743 13 K HN 0.305 nan 8.250 nan 0.000 0.458 14 G N 1.224 109.794 108.800 -0.382 0.000 2.136 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 14 G C -0.275 174.486 174.900 -0.233 0.000 0.989 14 G CA 0.700 45.691 45.100 -0.182 0.000 0.682 14 G HN 0.410 nan 8.290 nan 0.000 0.522 15 Y N -2.993 116.851 120.300 -0.760 0.000 2.705 15 Y HA 0.843 5.393 4.550 -0.000 0.000 0.332 15 Y C 0.461 175.512 175.900 -1.415 0.000 1.221 15 Y CA -0.996 56.555 58.100 -0.916 0.000 1.059 15 Y CB 0.790 38.983 38.460 -0.445 0.000 1.298 15 Y HN 1.104 nan 8.280 nan 0.000 0.459 16 G N -0.097 108.059 108.800 -1.074 0.000 2.494 16 G HA2 0.534 4.494 3.960 -0.000 0.000 0.308 16 G HA3 0.534 4.494 3.960 -0.000 0.000 0.308 16 G C -2.508 171.625 174.900 -1.279 0.000 1.263 16 G CA -1.018 43.140 45.100 -1.570 0.000 0.840 16 G HN 0.531 nan 8.290 nan 0.000 0.479 17 F N -0.302 118.990 119.950 -1.097 0.000 2.563 17 F HA 0.699 5.225 4.527 -0.000 0.000 0.316 17 F C 0.193 175.788 175.800 -0.342 0.000 1.076 17 F CA -0.695 56.999 58.000 -0.510 0.000 0.921 17 F CB 2.377 41.235 39.000 -0.236 0.000 1.209 17 F HN 0.206 nan 8.300 nan 0.000 0.462 18 I N 1.760 122.281 120.570 -0.082 0.000 2.336 18 I HA 0.232 4.401 4.170 -0.000 0.000 0.292 18 I C -0.174 175.950 176.117 0.011 0.000 0.991 18 I CA -0.540 60.674 61.300 -0.143 0.000 1.227 18 I CB 1.517 39.239 38.000 -0.463 0.000 1.366 18 I HN 0.584 nan 8.210 nan 0.000 0.466 19 E N 6.367 126.594 120.200 0.044 0.000 2.313 19 E HA 0.422 4.772 4.350 -0.000 0.000 0.276 19 E C -1.059 175.608 176.600 0.111 0.000 1.031 19 E CA -0.578 55.876 56.400 0.090 0.000 0.857 19 E CB 1.427 31.179 29.700 0.086 0.000 1.040 19 E HN 0.462 nan 8.360 nan 0.000 0.408 20 V N -0.262 119.733 119.914 0.134 0.000 2.864 20 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 20 V C -0.203 175.954 176.094 0.104 0.000 1.073 20 V CA -0.621 61.770 62.300 0.152 0.000 0.956 20 V CB 1.131 33.077 31.823 0.204 0.000 1.023 20 V HN 0.778 nan 8.190 nan 0.000 0.435 21 E N 1.594 121.847 120.200 0.089 0.000 2.290 21 E HA 0.487 4.837 4.350 -0.000 0.000 0.277 21 E C 1.151 177.783 176.600 0.054 0.000 1.035 21 E CA -0.118 56.320 56.400 0.062 0.000 0.873 21 E CB 0.361 nan 29.700 nan 0.000 1.029 21 E HN 2.771 nan 8.360 nan 0.000 0.419 22 G N 1.327 110.155 108.800 0.047 0.000 2.338 22 G HA2 0.273 4.232 3.960 -0.000 0.000 0.296 22 G HA3 0.273 4.232 3.960 -0.000 0.000 0.296 22 G C 0.623 175.552 174.900 0.048 0.000 1.040 22 G CA 0.873 45.998 45.100 0.040 0.000 1.004 22 G HN 1.861 nan 8.290 nan 0.000 0.509 23 G N -1.671 107.165 108.800 0.060 0.000 2.523 23 G HA2 0.719 4.679 3.960 -0.000 0.000 0.291 23 G HA3 0.719 4.679 3.960 -0.000 0.000 0.291 23 G C -0.287 174.662 174.900 0.082 0.000 1.450 23 G CA 0.310 45.452 45.100 0.071 0.000 0.790 23 G HN 0.931 nan 8.290 nan 0.000 0.496 24 S N 0.327 116.080 115.700 0.089 0.000 2.593 24 S HA 0.368 4.838 4.470 -0.000 0.000 0.269 24 S C -0.026 174.656 174.600 0.136 0.000 1.334 24 S CA -0.503 57.755 58.200 0.096 0.000 1.015 24 S CB 0.731 63.988 63.200 0.095 0.000 0.912 24 S HN 0.531 nan 8.310 nan 0.000 0.541 25 D N 1.046 121.526 120.400 0.134 0.000 2.419 25 D HA 0.191 4.831 4.640 -0.000 0.000 0.236 25 D C -0.423 176.079 176.300 0.337 0.000 1.165 25 D CA 0.179 54.304 54.000 0.209 0.000 0.882 25 D CB 0.429 41.322 40.800 0.155 0.000 1.201 25 D HN 0.106 nan 8.370 nan 0.000 0.443 26 V N 2.877 122.984 119.914 0.321 0.000 2.409 26 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 26 V C -0.018 176.123 176.094 0.080 0.000 1.020 26 V CA -0.981 61.466 62.300 0.245 0.000 0.848 26 V CB 1.082 33.020 31.823 0.191 0.000 0.990 26 V HN 0.388 nan 8.190 nan 0.000 0.430 27 F N 5.701 125.530 119.950 -0.202 0.000 2.607 27 F HA 0.350 4.877 4.527 -0.000 0.000 0.374 27 F C 0.089 175.648 175.800 -0.402 0.000 1.104 27 F CA 0.620 58.187 58.000 -0.722 0.000 1.296 27 F CB 0.789 39.459 39.000 -0.550 0.000 1.085 27 F HN 0.335 nan 8.300 nan 0.000 0.584 28 V N 7.427 126.677 119.914 -1.107 0.000 2.525 28 V HA 0.307 4.427 4.120 -0.000 0.000 0.299 28 V C -1.111 174.588 176.094 -0.659 0.000 1.034 28 V CA -0.475 61.446 62.300 -0.632 0.000 0.863 28 V CB 1.183 32.781 31.823 -0.375 0.000 0.999 28 V HN 0.905 nan 8.190 nan 0.000 0.423 29 H N 5.387 124.237 119.070 -0.365 0.000 2.525 29 H HA 0.294 4.850 4.556 -0.000 0.000 0.340 29 H C 0.781 176.128 175.328 0.033 0.000 1.168 29 H CA 0.137 56.113 56.048 -0.119 0.000 1.247 29 H CB 1.868 31.638 29.762 0.014 0.000 1.568 29 H HN 0.790 nan 8.280 nan 0.000 0.536 30 F N 1.344 121.080 119.950 -0.357 0.000 2.269 30 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 30 F C 2.083 177.860 175.800 -0.038 0.000 1.082 30 F CA 1.116 59.059 58.000 -0.095 0.000 1.360 30 F CB -0.922 38.045 39.000 -0.055 0.000 1.041 30 F HN 0.442 nan 8.300 nan 0.000 0.512 31 T N -1.895 112.206 114.554 -0.754 0.000 3.007 31 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 31 T C 1.854 176.490 174.700 -0.107 0.000 1.107 31 T CA 0.742 62.605 62.100 -0.395 0.000 1.118 31 T CB -0.669 68.036 68.868 -0.271 0.000 0.889 31 T HN 0.429 nan 8.240 nan 0.000 0.506 32 A N 0.854 123.643 122.820 -0.052 0.000 2.132 32 A HA 0.433 4.753 4.320 -0.000 0.000 0.213 32 A C 1.036 178.607 177.584 -0.020 0.000 1.154 32 A CA -0.264 51.764 52.037 -0.016 0.000 0.753 32 A CB -0.421 18.581 19.000 0.003 0.000 0.826 32 A HN 0.621 nan 8.150 nan 0.000 0.469 33 I N 1.451 122.003 120.570 -0.031 0.000 2.588 33 I HA 0.048 4.218 4.170 -0.000 0.000 0.283 33 I C 0.002 176.109 176.117 -0.018 0.000 1.119 33 I CA -0.245 61.030 61.300 -0.042 0.000 1.419 33 I CB 0.626 38.586 38.000 -0.067 0.000 1.394 33 I HN 0.270 nan 8.210 nan 0.000 0.562 34 Q N 4.143 123.930 119.800 -0.022 0.000 2.227 34 Q HA 0.656 4.996 4.340 -0.000 0.000 0.245 34 Q C 0.161 176.149 176.000 -0.021 0.000 0.926 34 Q CA -0.336 55.459 55.803 -0.014 0.000 0.895 34 Q CB 1.843 30.576 28.738 -0.008 0.000 1.230 34 Q HN 0.929 nan 8.270 nan 0.000 0.450 35 G N 1.454 110.242 108.800 -0.020 0.000 2.674 35 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 35 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 35 G C 0.057 174.932 174.900 -0.042 0.000 1.195 35 G CA -0.593 44.489 45.100 -0.030 0.000 0.776 35 G HN 0.454 nan 8.290 nan 0.000 0.654 36 E N 0.190 120.356 120.200 -0.058 0.000 2.209 36 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 36 E C 2.239 178.750 176.600 -0.149 0.000 0.993 36 E CA 1.434 57.781 56.400 -0.089 0.000 0.819 36 E CB -0.570 29.076 29.700 -0.090 0.000 0.745 36 E HN 1.111 nan 8.360 nan 0.000 0.477 37 G N -0.295 108.425 108.800 -0.133 0.000 2.732 37 G HA2 0.049 4.009 3.960 -0.000 0.000 0.244 37 G HA3 0.049 4.009 3.960 -0.000 0.000 0.244 37 G C -0.301 174.501 174.900 -0.163 0.000 1.226 37 G CA -0.602 44.389 45.100 -0.182 0.000 0.860 37 G HN 0.069 nan 8.290 nan 0.000 0.583 38 F N -0.206 119.730 119.950 -0.022 0.000 2.602 38 F HA 0.093 4.620 4.527 -0.000 0.000 0.367 38 F C 1.523 177.304 175.800 -0.032 0.000 1.126 38 F CA 0.304 58.289 58.000 -0.024 0.000 1.321 38 F CB 0.717 39.697 39.000 -0.033 0.000 1.094 38 F HN 0.051 nan 8.300 nan 0.000 0.594 39 K N 2.826 123.330 120.400 0.173 0.000 2.187 39 K HA 0.145 4.465 4.320 -0.000 0.000 0.242 39 K C -0.028 176.596 176.600 0.041 0.000 1.179 39 K CA 0.000 56.352 56.287 0.109 0.000 1.097 39 K CB 0.271 32.914 32.500 0.238 0.000 1.634 39 K HN 0.667 nan 8.250 nan 0.000 0.335 40 T N 0.956 115.461 114.554 -0.081 0.000 2.883 40 T HA 0.713 5.063 4.350 -0.000 0.000 0.296 40 T C -1.178 173.237 174.700 -0.475 0.000 1.117 40 T CA -0.667 61.282 62.100 -0.252 0.000 1.006 40 T CB 1.164 70.006 68.868 -0.043 0.000 1.191 40 T HN 0.289 nan 8.240 nan 0.000 0.508 41 L N 1.865 122.619 121.223 -0.781 0.000 2.359 41 L HA 0.703 5.043 4.340 -0.000 0.000 0.256 41 L C -0.697 176.039 176.870 -0.224 0.000 1.026 41 L CA -1.040 53.464 54.840 -0.559 0.000 0.828 41 L CB 2.397 43.982 42.059 -0.789 0.000 1.406 41 L HN 0.824 nan 8.230 nan 0.000 0.413 42 E N 0.021 120.162 120.200 -0.098 0.000 2.343 42 E HA 0.332 4.681 4.350 -0.000 0.000 0.270 42 E C -1.115 175.511 176.600 0.044 0.000 0.895 42 E CA -0.897 55.512 56.400 0.015 0.000 0.767 42 E CB 2.207 31.913 29.700 0.009 0.000 1.248 42 E HN 0.486 nan 8.360 nan 0.000 0.440 43 E N 0.617 120.875 120.200 0.097 0.000 2.608 43 E HA 0.013 4.363 4.350 -0.000 0.000 0.259 43 E C 0.665 177.302 176.600 0.061 0.000 0.951 43 E CA 1.737 58.201 56.400 0.105 0.000 0.945 43 E CB 0.016 29.790 29.700 0.123 0.000 0.916 43 E HN 0.878 nan 8.360 nan 0.000 0.477 44 G N 3.443 112.276 108.800 0.054 0.000 2.225 44 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 44 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 44 G C 0.304 175.215 174.900 0.019 0.000 0.988 44 G CA 0.477 45.600 45.100 0.037 0.000 0.625 44 G HN 0.628 nan 8.290 nan 0.000 0.527 45 Q N 1.126 120.928 119.800 0.003 0.000 2.274 45 Q HA 0.566 4.906 4.340 -0.000 0.000 0.280 45 Q C 0.703 176.694 176.000 -0.015 0.000 1.047 45 Q CA 0.485 56.278 55.803 -0.016 0.000 0.907 45 Q CB 0.512 29.223 28.738 -0.045 0.000 1.171 45 Q HN 1.096 nan 8.270 nan 0.000 0.381 46 A N 3.867 126.686 122.820 -0.002 0.000 2.401 46 A HA 0.513 4.833 4.320 -0.000 0.000 0.259 46 A C -0.536 177.053 177.584 0.009 0.000 1.103 46 A CA -0.144 51.901 52.037 0.013 0.000 0.789 46 A CB 0.355 19.368 19.000 0.021 0.000 1.035 46 A HN 0.819 nan 8.150 nan 0.000 0.491 47 V N 0.341 120.277 119.914 0.037 0.000 3.049 47 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 47 V C -0.212 175.985 176.094 0.172 0.000 1.148 47 V CA -0.167 62.170 62.300 0.061 0.000 0.990 47 V CB 1.589 33.409 31.823 -0.005 0.000 1.039 47 V HN 1.343 nan 8.190 nan 0.000 0.430 48 S N 2.791 118.593 115.700 0.171 0.000 2.549 48 S HA 1.000 5.470 4.470 -0.000 0.000 0.297 48 S C -0.720 174.065 174.600 0.308 0.000 1.115 48 S CA -0.438 57.872 58.200 0.182 0.000 1.059 48 S CB 1.511 64.751 63.200 0.067 0.000 1.046 48 S HN 2.148 nan 8.310 nan 0.000 0.506 49 F N -1.564 118.380 119.950 -0.011 0.000 2.858 49 F HA 0.813 5.340 4.527 -0.000 0.000 0.319 49 F C -1.383 174.414 175.800 -0.005 0.000 1.166 49 F CA -1.131 56.861 58.000 -0.012 0.000 0.899 49 F CB 0.720 39.711 39.000 -0.016 0.000 1.332 49 F HN 0.553 nan 8.300 nan 0.000 0.461 50 E N 0.980 121.187 120.200 0.011 0.000 2.212 50 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 50 E C -1.304 175.317 176.600 0.035 0.000 0.902 50 E CA -0.664 55.681 56.400 -0.092 0.000 0.779 50 E CB 2.058 31.754 29.700 -0.006 0.000 1.172 50 E HN 0.630 nan 8.360 nan 0.000 0.409 51 I N 4.155 124.706 120.570 -0.031 0.000 2.342 51 I HA 0.305 4.474 4.170 -0.000 0.000 0.291 51 I C -0.349 175.800 176.117 0.053 0.000 1.010 51 I CA -0.785 60.567 61.300 0.086 0.000 1.308 51 I CB 0.766 38.812 38.000 0.078 0.000 1.400 51 I HN 0.249 nan 8.210 nan 0.000 0.488 52 V N 3.443 123.400 119.914 0.072 0.000 2.914 52 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 52 V C -0.782 175.335 176.094 0.039 0.000 1.084 52 V CA -0.815 61.510 62.300 0.042 0.000 0.963 52 V CB 2.040 33.883 31.823 0.033 0.000 1.025 52 V HN 0.573 nan 8.190 nan 0.000 0.432 53 Q N 2.080 121.892 119.800 0.020 0.000 2.314 53 Q HA 0.679 5.019 4.340 -0.000 0.000 0.259 53 Q C 0.182 176.180 176.000 -0.004 0.000 0.951 53 Q CA 0.243 56.053 55.803 0.011 0.000 0.909 53 Q CB 1.652 30.394 28.738 0.007 0.000 1.236 53 Q HN 1.176 nan 8.270 nan 0.000 0.444 54 G N 1.595 110.385 108.800 -0.017 0.000 3.075 54 G HA2 0.186 4.146 3.960 -0.000 0.000 0.253 54 G HA3 0.186 4.146 3.960 -0.000 0.000 0.253 54 G C 0.736 175.608 174.900 -0.047 0.000 1.353 54 G CA -0.569 44.510 45.100 -0.036 0.000 1.051 54 G HN 0.604 nan 8.290 nan 0.000 0.553 55 N N -0.503 118.161 118.700 -0.060 0.000 2.453 55 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 55 N C 1.189 176.655 175.510 -0.074 0.000 1.041 55 N CA 0.575 53.589 53.050 -0.060 0.000 0.900 55 N CB 0.098 38.549 38.487 -0.060 0.000 0.961 55 N HN 0.327 nan 8.380 nan 0.000 0.443 56 R N 0.146 120.584 120.500 -0.103 0.000 2.393 56 R HA 0.276 4.616 4.340 -0.000 0.000 0.244 56 R C 0.780 177.023 176.300 -0.095 0.000 0.920 56 R CA 0.507 56.532 56.100 -0.125 0.000 1.076 56 R CB 0.463 30.631 30.300 -0.219 0.000 1.119 56 R HN 0.408 nan 8.270 nan 0.000 0.524 57 G N 1.627 110.392 108.800 -0.059 0.000 2.428 57 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.202 57 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.202 57 G C -2.903 171.995 174.900 -0.003 0.000 1.247 57 G CA -1.167 43.920 45.100 -0.021 0.000 1.020 57 G HN -0.032 nan 8.290 nan 0.000 0.529 58 P HA 0.387 nan 4.420 nan 0.000 0.271 58 P C -0.386 176.970 177.300 0.093 0.000 1.216 58 P CA 0.344 63.486 63.100 0.070 0.000 0.776 58 P CB 1.015 32.773 31.700 0.098 0.000 0.881 59 Q N 1.186 121.054 119.800 0.114 0.000 2.522 59 Q HA 0.741 5.081 4.340 -0.000 0.000 0.285 59 Q C -1.634 174.462 176.000 0.160 0.000 0.982 59 Q CA -1.351 54.544 55.803 0.154 0.000 0.805 59 Q CB 1.454 30.285 28.738 0.155 0.000 1.457 59 Q HN 0.343 nan 8.270 nan 0.000 0.394 60 A N 0.837 123.739 122.820 0.136 0.000 2.351 60 A HA 0.814 5.134 4.320 -0.000 0.000 0.257 60 A C -0.462 177.200 177.584 0.130 0.000 1.087 60 A CA 0.329 52.472 52.037 0.177 0.000 0.798 60 A CB 0.621 19.607 19.000 -0.023 0.000 1.033 60 A HN 0.970 nan 8.150 nan 0.000 0.488 61 A N 1.095 124.013 122.820 0.163 0.000 2.556 61 A HA 0.678 4.998 4.320 -0.000 0.000 0.294 61 A C 0.221 177.870 177.584 0.108 0.000 1.091 61 A CA -0.150 51.945 52.037 0.096 0.000 0.704 61 A CB 0.483 19.524 19.000 0.068 0.000 1.300 61 A HN 1.507 nan 8.150 nan 0.000 0.406 62 N N -0.236 118.501 118.700 0.062 0.000 2.688 62 N HA -0.136 4.604 4.740 -0.000 0.000 0.258 62 N C -0.801 174.758 175.510 0.081 0.000 1.016 62 N CA 0.265 53.348 53.050 0.054 0.000 0.747 62 N CB -0.541 37.972 38.487 0.043 0.000 0.895 62 N HN 0.491 nan 8.380 nan 0.000 0.543 63 V N 2.392 122.339 119.914 0.054 0.000 2.368 63 V HA 0.297 4.417 4.120 -0.000 0.000 0.266 63 V C 0.499 176.596 176.094 0.004 0.000 1.045 63 V CA -0.345 61.979 62.300 0.040 0.000 0.899 63 V CB 1.479 33.276 31.823 -0.045 0.000 1.006 63 V HN 0.100 nan 8.190 nan 0.000 0.470 64 V N 5.920 125.850 119.914 0.027 0.000 2.448 64 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 64 V C 0.167 176.260 176.094 -0.002 0.000 1.025 64 V CA -1.134 61.170 62.300 0.007 0.000 0.859 64 V CB 1.868 33.701 31.823 0.018 0.000 0.988 64 V HN 0.796 nan 8.190 nan 0.000 0.431 65 K N 5.338 125.723 120.400 -0.024 0.000 2.383 65 K HA 0.470 4.790 4.320 -0.000 0.000 0.286 65 K C -0.508 176.085 176.600 -0.012 0.000 1.051 65 K CA 0.023 56.292 56.287 -0.030 0.000 0.974 65 K CB 0.516 32.988 32.500 -0.047 0.000 0.968 65 K HN 0.488 nan 8.250 nan 0.000 0.475 66 L N 0.000 121.221 121.223 -0.003 0.000 2.949 66 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 66 L CA 0.000 54.843 54.840 0.004 0.000 0.813 66 L CB 0.000 42.068 42.059 0.015 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502