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 2hax_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 Q N 2.309 122.113 119.800 0.005 0.000 2.421 2 Q HA 0.590 4.961 4.340 0.051 0.000 0.280 2 Q C -1.502 174.501 176.000 0.005 0.000 1.085 2 Q CA -0.980 54.828 55.803 0.008 0.000 0.807 2 Q CB 3.682 32.427 28.738 0.012 0.000 1.405 2 Q HN 0.703 nan 8.270 nan 0.000 0.419 3 R N 0.135 120.640 120.500 0.007 0.000 2.532 3 R HA 0.813 5.184 4.340 0.051 0.000 0.295 3 R C -0.731 175.575 176.300 0.010 0.000 0.968 3 R CA -0.145 55.959 56.100 0.006 0.000 0.916 3 R CB 1.212 31.515 30.300 0.006 0.000 1.124 3 R HN 0.743 nan 8.270 nan 0.000 0.463 4 G N 1.927 110.731 108.800 0.008 0.000 2.606 4 G HA2 0.367 4.357 3.960 0.051 0.000 0.300 4 G HA3 0.367 4.357 3.960 0.051 0.000 0.300 4 G C -1.748 173.159 174.900 0.011 0.000 1.360 4 G CA -0.812 44.296 45.100 0.014 0.000 0.783 4 G HN 0.460 nan 8.290 nan 0.000 0.484 5 K N -0.008 120.403 120.400 0.019 0.000 2.397 5 K HA 0.550 4.900 4.320 0.051 0.000 0.253 5 K C -0.697 175.919 176.600 0.026 0.000 0.932 5 K CA -0.785 55.514 56.287 0.020 0.000 0.795 5 K CB 3.051 35.567 32.500 0.028 0.000 1.159 5 K HN 0.266 nan 8.250 nan 0.000 0.424 6 V N 4.100 124.025 119.914 0.018 0.000 2.493 6 V HA -0.067 4.083 4.120 0.051 0.000 0.292 6 V C 1.573 177.710 176.094 0.072 0.000 1.016 6 V CA 0.486 62.801 62.300 0.026 0.000 1.097 6 V CB 0.607 32.434 31.823 0.006 0.000 0.947 6 V HN 0.803 nan 8.190 nan 0.000 0.479 7 K N 5.645 126.094 120.400 0.082 0.000 2.021 7 K HA 0.011 4.362 4.320 0.051 0.000 0.205 7 K C 0.357 177.141 176.600 0.306 0.000 1.047 7 K CA 1.099 57.485 56.287 0.165 0.000 0.943 7 K CB 0.333 32.931 32.500 0.164 0.000 0.725 7 K HN 0.832 nan 8.250 nan 0.000 0.439 8 W N -1.819 119.585 121.300 0.172 0.000 3.153 8 W HA 0.454 5.124 4.660 0.017 0.000 0.316 8 W C -2.145 174.510 176.519 0.227 0.000 1.255 8 W CA -1.191 56.251 57.345 0.161 0.000 1.192 8 W CB 0.231 29.766 29.460 0.125 0.000 1.400 8 W HN -0.119 nan 8.180 nan 0.000 0.568 9 F N 2.932 123.076 119.950 0.324 0.000 2.596 9 F HA 0.389 4.952 4.527 0.060 0.000 0.311 9 F C -1.249 174.677 175.800 0.210 0.000 1.116 9 F CA -0.599 57.473 58.000 0.120 0.000 0.957 9 F CB 1.797 40.778 39.000 -0.032 0.000 1.250 9 F HN 0.386 nan 8.300 nan 0.000 0.444 10 N N 4.410 122.886 118.700 -0.374 0.000 2.479 10 N HA 0.235 5.006 4.740 0.051 0.000 0.261 10 N C -0.389 174.888 175.510 -0.388 0.000 0.979 10 N CA -0.172 52.736 53.050 -0.236 0.000 0.930 10 N CB 1.128 39.507 38.487 -0.181 0.000 1.172 10 N HN 0.876 nan 8.380 nan 0.000 0.499 11 N N 1.527 120.165 118.700 -0.104 0.000 2.457 11 N HA -0.049 4.721 4.740 0.051 0.000 0.180 11 N C 0.735 176.171 175.510 -0.125 0.000 1.050 11 N CA 0.423 53.443 53.050 -0.050 0.000 0.906 11 N CB 0.492 38.983 38.487 0.005 0.000 0.968 11 N HN 0.555 nan 8.380 nan 0.000 0.445 12 E N 1.043 121.160 120.200 -0.139 0.000 2.122 12 E HA -0.035 4.345 4.350 0.051 0.000 0.190 12 E C 1.301 177.821 176.600 -0.132 0.000 0.977 12 E CA 0.928 57.259 56.400 -0.116 0.000 0.820 12 E CB 0.126 29.773 29.700 -0.088 0.000 0.770 12 E HN 0.386 nan 8.360 nan 0.000 0.462 13 K N -0.625 119.632 120.400 -0.240 0.000 2.314 13 K HA 0.111 4.462 4.320 0.051 0.000 0.198 13 K C 1.002 177.465 176.600 -0.229 0.000 1.045 13 K CA 0.604 56.720 56.287 -0.286 0.000 0.988 13 K CB 0.527 32.621 32.500 -0.677 0.000 0.783 13 K HN 0.176 nan 8.250 nan 0.000 0.484 14 G N 1.544 110.146 108.800 -0.330 0.000 2.160 14 G HA2 -0.268 3.723 3.960 0.051 0.000 0.244 14 G HA3 -0.268 3.723 3.960 0.051 0.000 0.244 14 G C -0.375 174.367 174.900 -0.264 0.000 1.022 14 G CA 0.749 45.753 45.100 -0.160 0.000 0.741 14 G HN 0.397 nan 8.290 nan 0.000 0.508 15 Y N -3.453 116.401 120.300 -0.744 0.000 2.725 15 Y HA 0.811 5.383 4.550 0.035 0.000 0.333 15 Y C 0.414 175.611 175.900 -1.171 0.000 1.242 15 Y CA -0.934 56.649 58.100 -0.862 0.000 1.059 15 Y CB 0.624 38.782 38.460 -0.504 0.000 1.306 15 Y HN 1.093 nan 8.280 nan 0.000 0.454 16 G N -0.021 108.321 108.800 -0.762 0.000 2.578 16 G HA2 0.583 4.573 3.960 0.051 0.000 0.302 16 G HA3 0.583 4.573 3.960 0.051 0.000 0.302 16 G C -2.494 171.732 174.900 -1.125 0.000 1.243 16 G CA -1.018 43.493 45.100 -0.982 0.000 0.843 16 G HN 0.550 nan 8.290 nan 0.000 0.486 17 F N -0.357 119.102 119.950 -0.819 0.000 2.576 17 F HA 0.681 5.240 4.527 0.053 0.000 0.313 17 F C -0.003 175.641 175.800 -0.259 0.000 1.078 17 F CA -0.622 57.106 58.000 -0.453 0.000 0.921 17 F CB 2.471 41.221 39.000 -0.417 0.000 1.232 17 F HN 0.203 nan 8.300 nan 0.000 0.459 18 I N 2.234 122.829 120.570 0.041 0.000 2.354 18 I HA 0.274 4.474 4.170 0.051 0.000 0.292 18 I C -0.375 175.793 176.117 0.085 0.000 0.989 18 I CA -0.644 60.678 61.300 0.038 0.000 1.188 18 I CB 1.486 39.489 38.000 0.006 0.000 1.342 18 I HN 0.600 nan 8.210 nan 0.000 0.457 19 E N 6.344 126.587 120.200 0.070 0.000 2.301 19 E HA 0.556 4.936 4.350 0.051 0.000 0.275 19 E C -1.301 175.329 176.600 0.050 0.000 1.030 19 E CA -0.691 55.749 56.400 0.068 0.000 0.852 19 E CB 1.923 31.664 29.700 0.068 0.000 1.060 19 E HN 0.260 nan 8.360 nan 0.000 0.401 20 V N 2.492 122.434 119.914 0.047 0.000 2.588 20 V HA 0.151 4.301 4.120 0.051 0.000 0.304 20 V C -0.108 176.005 176.094 0.032 0.000 1.042 20 V CA -0.927 61.395 62.300 0.037 0.000 0.877 20 V CB 1.547 33.392 31.823 0.038 0.000 0.996 20 V HN 0.850 nan 8.190 nan 0.000 0.425 21 E N 2.976 123.191 120.200 0.026 0.000 2.415 21 E HA 0.344 4.725 4.350 0.051 0.000 0.260 21 E C 1.192 177.805 176.600 0.021 0.000 1.016 21 E CA 1.068 57.482 56.400 0.022 0.000 0.924 21 E CB 0.279 29.991 29.700 0.019 0.000 0.961 21 E HN 1.127 nan 8.360 nan 0.000 0.459 22 G N 2.895 111.707 108.800 0.020 0.000 2.153 22 G HA2 -0.229 3.761 3.960 0.051 0.000 0.252 22 G HA3 -0.229 3.761 3.960 0.051 0.000 0.252 22 G C 0.247 175.159 174.900 0.020 0.000 0.994 22 G CA 0.027 45.138 45.100 0.018 0.000 0.698 22 G HN 0.904 nan 8.290 nan 0.000 0.521 23 G N -1.341 107.474 108.800 0.024 0.000 2.766 23 G HA2 0.716 4.706 3.960 0.051 0.000 0.288 23 G HA3 0.716 4.706 3.960 0.051 0.000 0.288 23 G C -0.178 174.742 174.900 0.034 0.000 1.408 23 G CA 0.384 45.500 45.100 0.028 0.000 0.852 23 G HN 0.806 nan 8.290 nan 0.000 0.487 24 S N 0.441 116.164 115.700 0.039 0.000 2.585 24 S HA 0.271 4.771 4.470 0.051 0.000 0.273 24 S C -0.114 174.528 174.600 0.071 0.000 1.339 24 S CA -0.465 57.763 58.200 0.047 0.000 1.028 24 S CB 0.704 63.934 63.200 0.051 0.000 0.906 24 S HN 0.505 nan 8.310 nan 0.000 0.528 25 D N 1.117 121.564 120.400 0.078 0.000 2.419 25 D HA 0.193 4.864 4.640 0.051 0.000 0.236 25 D C -0.378 176.070 176.300 0.247 0.000 1.165 25 D CA 0.194 54.281 54.000 0.145 0.000 0.882 25 D CB 0.437 41.295 40.800 0.097 0.000 1.201 25 D HN 0.122 nan 8.370 nan 0.000 0.443 26 V N 2.595 122.672 119.914 0.273 0.000 2.444 26 V HA 0.175 4.326 4.120 0.051 0.000 0.294 26 V C -0.094 176.090 176.094 0.151 0.000 1.022 26 V CA -1.006 61.425 62.300 0.219 0.000 0.850 26 V CB 1.257 33.140 31.823 0.101 0.000 0.992 26 V HN 0.378 nan 8.190 nan 0.000 0.426 27 F N 5.533 125.417 119.950 -0.110 0.000 2.563 27 F HA 0.470 5.024 4.527 0.045 0.000 0.363 27 F C 0.036 175.633 175.800 -0.339 0.000 1.123 27 F CA 0.367 57.993 58.000 -0.624 0.000 1.307 27 F CB 0.993 39.705 39.000 -0.480 0.000 1.115 27 F HN 0.339 nan 8.300 nan 0.000 0.592 28 V N 7.167 126.419 119.914 -1.104 0.000 2.569 28 V HA 0.268 4.419 4.120 0.051 0.000 0.301 28 V C -1.065 174.570 176.094 -0.764 0.000 1.044 28 V CA -0.522 61.395 62.300 -0.639 0.000 0.874 28 V CB 1.055 32.712 31.823 -0.276 0.000 1.002 28 V HN 0.900 nan 8.190 nan 0.000 0.424 29 H N 5.731 124.510 119.070 -0.484 0.000 2.511 29 H HA 0.214 4.798 4.556 0.047 0.000 0.346 29 H C 0.912 176.237 175.328 -0.004 0.000 1.128 29 H CA 0.414 56.350 56.048 -0.186 0.000 1.342 29 H CB 1.645 31.382 29.762 -0.042 0.000 1.470 29 H HN 0.830 nan 8.280 nan 0.000 0.546 30 F N 2.100 121.799 119.950 -0.419 0.000 2.250 30 F HA -0.176 4.379 4.527 0.047 0.000 0.301 30 F C 2.097 177.900 175.800 0.006 0.000 1.077 30 F CA 1.250 59.208 58.000 -0.069 0.000 1.348 30 F CB -1.060 37.941 39.000 0.003 0.000 1.040 30 F HN 0.466 nan 8.300 nan 0.000 0.509 31 T N -1.946 112.280 114.554 -0.547 0.000 3.051 31 T HA 0.128 4.509 4.350 0.051 0.000 0.269 31 T C 1.846 176.506 174.700 -0.066 0.000 1.127 31 T CA 0.687 62.609 62.100 -0.297 0.000 1.107 31 T CB -0.725 67.968 68.868 -0.291 0.000 0.898 31 T HN 0.439 nan 8.240 nan 0.000 0.517 32 A N 0.850 123.655 122.820 -0.025 0.000 2.169 32 A HA 0.424 4.775 4.320 0.051 0.000 0.212 32 A C 1.011 178.586 177.584 -0.015 0.000 1.153 32 A CA -0.225 51.804 52.037 -0.014 0.000 0.756 32 A CB -0.479 18.515 19.000 -0.010 0.000 0.813 32 A HN 0.633 nan 8.150 nan 0.000 0.471 33 I N 1.619 122.185 120.570 -0.007 0.000 2.471 33 I HA 0.060 4.260 4.170 0.051 0.000 0.286 33 I C 0.022 176.137 176.117 -0.003 0.000 1.079 33 I CA -0.314 60.974 61.300 -0.021 0.000 1.398 33 I CB 0.703 38.678 38.000 -0.042 0.000 1.403 33 I HN 0.287 nan 8.210 nan 0.000 0.530 34 Q N 4.309 124.100 119.800 -0.015 0.000 2.212 34 Q HA 0.669 5.039 4.340 0.051 0.000 0.238 34 Q C 0.377 176.373 176.000 -0.006 0.000 0.955 34 Q CA -0.270 55.530 55.803 -0.006 0.000 0.906 34 Q CB 1.654 30.386 28.738 -0.010 0.000 1.215 34 Q HN 0.918 nan 8.270 nan 0.000 0.478 35 G N 0.788 109.588 108.800 0.000 0.000 2.712 35 G HA2 -0.165 3.825 3.960 0.051 0.000 0.683 35 G HA3 -0.165 3.825 3.960 0.051 0.000 0.683 35 G C -1.046 173.858 174.900 0.008 0.000 1.320 35 G CA -0.501 44.599 45.100 -0.000 0.000 0.847 35 G HN 0.650 nan 8.290 nan 0.000 0.553 36 E N -0.034 120.169 120.200 0.004 0.000 2.360 36 E HA 0.491 4.872 4.350 0.051 0.000 0.269 36 E C 0.991 177.602 176.600 0.017 0.000 1.022 36 E CA -0.230 56.173 56.400 0.006 0.000 0.887 36 E CB 0.782 30.476 29.700 -0.009 0.000 0.990 36 E HN 1.051 nan 8.360 nan 0.000 0.426 37 G N 1.950 110.768 108.800 0.030 0.000 2.580 37 G HA2 0.254 4.244 3.960 0.051 0.000 0.278 37 G HA3 0.254 4.244 3.960 0.051 0.000 0.278 37 G C -1.173 173.772 174.900 0.075 0.000 1.212 37 G CA -0.846 44.289 45.100 0.059 0.000 0.939 37 G HN 0.528 nan 8.290 nan 0.000 0.513 38 F N 1.079 121.009 119.950 -0.034 0.000 2.467 38 F HA 0.343 4.902 4.527 0.053 0.000 0.362 38 F C 0.532 176.316 175.800 -0.028 0.000 1.090 38 F CA -0.510 57.470 58.000 -0.033 0.000 1.202 38 F CB 0.819 39.795 39.000 -0.040 0.000 1.113 38 F HN -0.015 nan 8.300 nan 0.000 0.541 39 K N 4.925 125.095 120.400 -0.383 0.000 2.234 39 K HA 0.343 4.693 4.320 0.051 0.000 0.277 39 K C -0.173 176.305 176.600 -0.204 0.000 1.038 39 K CA -0.327 55.834 56.287 -0.210 0.000 0.888 39 K CB 1.411 33.787 32.500 -0.207 0.000 1.091 39 K HN 0.731 nan 8.250 nan 0.000 0.467 40 T N 2.212 116.771 114.554 0.009 0.000 2.843 40 T HA 0.675 5.056 4.350 0.051 0.000 0.302 40 T C -1.565 173.160 174.700 0.041 0.000 1.232 40 T CA -0.693 61.453 62.100 0.077 0.000 1.009 40 T CB 0.998 70.028 68.868 0.269 0.000 1.254 40 T HN 0.388 nan 8.240 nan 0.000 0.504 41 L N 2.165 123.408 121.223 0.033 0.000 2.401 41 L HA 0.607 4.978 4.340 0.051 0.000 0.266 41 L C -0.213 176.669 176.870 0.019 0.000 0.991 41 L CA -0.898 53.951 54.840 0.014 0.000 0.818 41 L CB 2.261 44.314 42.059 -0.009 0.000 1.321 41 L HN 0.661 nan 8.230 nan 0.000 0.413 42 E N 1.541 121.749 120.200 0.014 0.000 2.231 42 E HA 0.178 4.559 4.350 0.051 0.000 0.277 42 E C -0.724 175.879 176.600 0.004 0.000 0.999 42 E CA -0.678 55.728 56.400 0.010 0.000 0.827 42 E CB 1.884 31.589 29.700 0.009 0.000 1.101 42 E HN 0.461 nan 8.360 nan 0.000 0.393 43 E N 0.852 121.053 120.200 0.002 0.000 2.502 43 E HA -0.060 4.320 4.350 0.051 0.000 0.261 43 E C 0.656 177.258 176.600 0.003 0.000 0.974 43 E CA 1.050 57.450 56.400 -0.000 0.000 0.936 43 E CB 0.129 29.829 29.700 -0.001 0.000 0.926 43 E HN 0.758 nan 8.360 nan 0.000 0.459 44 G N 3.217 112.019 108.800 0.003 0.000 2.225 44 G HA2 -0.350 3.640 3.960 0.051 0.000 0.254 44 G HA3 -0.350 3.640 3.960 0.051 0.000 0.254 44 G C 0.237 175.145 174.900 0.012 0.000 0.988 44 G CA 0.419 45.524 45.100 0.008 0.000 0.625 44 G HN 0.641 nan 8.290 nan 0.000 0.527 45 Q N 1.249 121.055 119.800 0.011 0.000 2.274 45 Q HA 0.478 4.849 4.340 0.051 0.000 0.280 45 Q C 0.296 176.310 176.000 0.024 0.000 1.047 45 Q CA 0.286 56.098 55.803 0.016 0.000 0.907 45 Q CB 0.553 29.299 28.738 0.013 0.000 1.171 45 Q HN 0.464 nan 8.270 nan 0.000 0.381 46 E N 2.539 122.758 120.200 0.032 0.000 2.338 46 E HA 0.422 4.802 4.350 0.051 0.000 0.272 46 E C -1.167 175.469 176.600 0.059 0.000 1.029 46 E CA -0.290 56.137 56.400 0.046 0.000 0.872 46 E CB 0.672 30.396 29.700 0.040 0.000 1.015 46 E HN 0.455 nan 8.360 nan 0.000 0.417 47 V N 1.135 121.106 119.914 0.094 0.000 3.007 47 V HA 0.792 4.943 4.120 0.051 0.000 0.311 47 V C -0.442 175.771 176.094 0.198 0.000 1.120 47 V CA -0.642 61.736 62.300 0.130 0.000 0.980 47 V CB 1.735 33.632 31.823 0.124 0.000 1.033 47 V HN 0.696 nan 8.190 nan 0.000 0.429 48 S N 2.283 118.087 115.700 0.173 0.000 2.638 48 S HA 1.006 5.506 4.470 0.051 0.000 0.298 48 S C -0.744 174.017 174.600 0.267 0.000 1.111 48 S CA -0.481 57.800 58.200 0.135 0.000 1.027 48 S CB 1.656 64.872 63.200 0.027 0.000 1.064 48 S HN 2.085 nan 8.310 nan 0.000 0.525 49 F N -1.908 118.041 119.950 -0.001 0.000 2.807 49 F HA 0.714 5.271 4.527 0.051 0.000 0.316 49 F C -1.346 174.452 175.800 -0.003 0.000 1.162 49 F CA -1.048 56.951 58.000 -0.003 0.000 0.910 49 F CB 0.643 39.641 39.000 -0.004 0.000 1.314 49 F HN 0.446 nan 8.300 nan 0.000 0.454 50 E N 1.764 122.043 120.200 0.131 0.000 2.207 50 E HA 0.540 4.920 4.350 0.051 0.000 0.270 50 E C -0.795 175.922 176.600 0.194 0.000 0.927 50 E CA -0.602 55.824 56.400 0.042 0.000 0.799 50 E CB 2.840 32.561 29.700 0.036 0.000 1.172 50 E HN 0.635 nan 8.360 nan 0.000 0.404 51 I N 2.196 122.836 120.570 0.115 0.000 2.385 51 I HA 0.279 4.479 4.170 0.051 0.000 0.294 51 I C 0.296 176.463 176.117 0.083 0.000 0.988 51 I CA -0.891 60.504 61.300 0.159 0.000 1.265 51 I CB 1.311 39.397 38.000 0.143 0.000 1.388 51 I HN 0.214 nan 8.210 nan 0.000 0.480 52 V N 3.341 123.301 119.914 0.075 0.000 3.141 52 V HA 0.579 4.729 4.120 0.051 0.000 0.312 52 V C -1.087 175.028 176.094 0.034 0.000 1.157 52 V CA -0.815 61.511 62.300 0.043 0.000 1.041 52 V CB 2.193 34.037 31.823 0.035 0.000 1.071 52 V HN 0.618 nan 8.190 nan 0.000 0.441 53 Q N 1.435 121.249 119.800 0.022 0.000 2.333 53 Q HA 0.672 5.043 4.340 0.051 0.000 0.268 53 Q C 0.079 176.085 176.000 0.010 0.000 1.007 53 Q CA 0.091 55.904 55.803 0.016 0.000 0.810 53 Q CB 1.742 30.489 28.738 0.014 0.000 1.264 53 Q HN 1.194 nan 8.270 nan 0.000 0.452 54 G N 1.060 109.865 108.800 0.007 0.000 2.552 54 G HA2 0.221 4.212 3.960 0.051 0.000 0.318 54 G HA3 0.221 4.212 3.960 0.051 0.000 0.318 54 G C 0.597 175.498 174.900 0.002 0.000 1.240 54 G CA -0.640 44.461 45.100 0.003 0.000 1.002 54 G HN 0.755 nan 8.290 nan 0.000 0.493 55 N N -1.596 117.104 118.700 -0.000 0.000 2.453 55 N HA -0.071 4.699 4.740 0.051 0.000 0.183 55 N C 1.440 176.950 175.510 -0.001 0.000 1.041 55 N CA 0.531 53.581 53.050 -0.000 0.000 0.900 55 N CB 0.102 38.588 38.487 -0.001 0.000 0.961 55 N HN 0.354 nan 8.380 nan 0.000 0.443 56 R N -0.113 120.385 120.500 -0.002 0.000 2.546 56 R HA 0.322 4.692 4.340 0.051 0.000 0.320 56 R C 0.072 176.371 176.300 -0.003 0.000 1.021 56 R CA 0.145 56.243 56.100 -0.003 0.000 1.088 56 R CB 1.119 31.416 30.300 -0.006 0.000 1.278 56 R HN 0.321 nan 8.270 nan 0.000 0.557 57 G N 1.362 110.162 108.800 0.000 0.000 2.353 57 G HA2 -0.124 3.867 3.960 0.051 0.000 0.615 57 G HA3 -0.124 3.867 3.960 0.051 0.000 0.615 57 G C -3.109 171.795 174.900 0.006 0.000 1.280 57 G CA -1.324 43.777 45.100 0.002 0.000 1.000 57 G HN -0.155 nan 8.290 nan 0.000 0.516 58 P HA 0.440 nan 4.420 nan 0.000 0.274 58 P C -0.362 176.944 177.300 0.011 0.000 1.231 58 P CA 0.019 63.131 63.100 0.020 0.000 0.790 58 P CB 1.075 32.794 31.700 0.031 0.000 0.951 59 Q N 0.429 120.239 119.800 0.018 0.000 2.630 59 Q HA 0.779 5.150 4.340 0.051 0.000 0.295 59 Q C -1.667 174.345 176.000 0.020 0.000 0.944 59 Q CA -1.390 54.409 55.803 -0.006 0.000 0.766 59 Q CB 1.211 29.938 28.738 -0.019 0.000 1.471 59 Q HN 0.340 nan 8.270 nan 0.000 0.416 60 A N 0.548 123.346 122.820 -0.037 0.000 2.327 60 A HA 0.809 5.160 4.320 0.051 0.000 0.283 60 A C -0.531 177.080 177.584 0.045 0.000 1.127 60 A CA 0.169 52.211 52.037 0.008 0.000 0.810 60 A CB 0.663 19.496 19.000 -0.278 0.000 1.066 60 A HN 0.849 nan 8.150 nan 0.000 0.492 61 A N 1.972 124.864 122.820 0.121 0.000 2.380 61 A HA 0.677 5.028 4.320 0.051 0.000 0.315 61 A C 0.341 177.988 177.584 0.105 0.000 1.101 61 A CA -0.464 51.620 52.037 0.079 0.000 0.771 61 A CB 0.477 19.515 19.000 0.063 0.000 1.287 61 A HN 1.675 nan 8.150 nan 0.000 0.436 62 N N -0.005 118.733 118.700 0.063 0.000 2.714 62 N HA -0.135 4.635 4.740 0.051 0.000 0.253 62 N C -0.707 174.858 175.510 0.092 0.000 1.024 62 N CA 0.940 54.026 53.050 0.061 0.000 0.726 62 N CB -1.159 37.358 38.487 0.051 0.000 0.908 62 N HN 0.602 nan 8.380 nan 0.000 0.542 63 V N 1.452 121.413 119.914 0.078 0.000 2.389 63 V HA 0.278 4.429 4.120 0.051 0.000 0.264 63 V C 0.702 176.834 176.094 0.064 0.000 1.049 63 V CA -0.523 61.832 62.300 0.091 0.000 0.932 63 V CB 1.353 33.189 31.823 0.023 0.000 1.011 63 V HN 0.124 nan 8.190 nan 0.000 0.475 64 V N 5.943 125.906 119.914 0.082 0.000 2.417 64 V HA 0.352 4.503 4.120 0.051 0.000 0.291 64 V C 0.231 176.360 176.094 0.058 0.000 1.024 64 V CA -1.139 61.195 62.300 0.057 0.000 0.861 64 V CB 1.808 33.661 31.823 0.050 0.000 0.985 64 V HN 0.790 nan 8.190 nan 0.000 0.436 65 K N 5.288 125.713 120.400 0.041 0.000 2.349 65 K HA 0.444 4.795 4.320 0.051 0.000 0.288 65 K C -0.484 176.138 176.600 0.037 0.000 1.058 65 K CA -0.047 56.262 56.287 0.038 0.000 0.953 65 K CB 0.566 33.083 32.500 0.029 0.000 0.997 65 K HN 0.485 nan 8.250 nan 0.000 0.477 66 L N 0.000 121.247 121.223 0.039 0.000 2.949 66 L HA 0.000 4.370 4.340 0.051 0.000 0.249 66 L CA 0.000 54.860 54.840 0.034 0.000 0.813 66 L CB 0.000 42.081 42.059 0.036 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502