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 2xew_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.225 176.300 -0.124 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.086 0.000 0.000 2 Q N 2.389 122.088 119.800 -0.168 0.000 2.256 2 Q HA 0.839 5.179 4.340 0.000 0.000 0.257 2 Q C -1.368 174.381 176.000 -0.418 0.000 0.936 2 Q CA -0.794 54.849 55.803 -0.268 0.000 0.903 2 Q CB 1.573 30.151 28.738 -0.266 0.000 1.263 2 Q HN 0.686 nan 8.270 nan 0.000 0.440 3 I N -0.876 119.412 120.570 -0.471 0.000 3.145 3 I HA 0.643 4.813 4.170 0.000 0.000 0.313 3 I C -1.408 174.335 176.117 -0.622 0.000 1.122 3 I CA -1.310 59.660 61.300 -0.551 0.000 0.987 3 I CB 1.945 39.775 38.000 -0.282 0.000 1.236 3 I HN 0.471 nan 8.210 nan 0.000 0.453 4 F N 1.950 121.878 119.950 -0.035 0.000 2.508 4 F HA 0.732 5.259 4.527 0.000 0.000 0.325 4 F C -0.355 175.425 175.800 -0.033 0.000 1.090 4 F CA -1.115 56.869 58.000 -0.026 0.000 0.945 4 F CB 2.218 41.208 39.000 -0.017 0.000 1.156 4 F HN 0.100 nan 8.300 nan 0.000 0.463 5 V N 2.801 122.815 119.914 0.167 0.000 2.540 5 V HA 0.492 4.612 4.120 0.000 0.000 0.302 5 V C -0.540 175.614 176.094 0.100 0.000 1.035 5 V CA -1.054 61.302 62.300 0.093 0.000 0.873 5 V CB 1.961 33.815 31.823 0.051 0.000 0.992 5 V HN 0.682 nan 8.190 nan 0.000 0.428 6 K N 2.058 122.517 120.400 0.098 0.000 2.427 6 K HA 0.587 4.907 4.320 0.000 0.000 0.252 6 K C -0.118 176.573 176.600 0.152 0.000 0.931 6 K CA -0.640 55.715 56.287 0.114 0.000 0.793 6 K CB 2.629 35.204 32.500 0.125 0.000 1.211 6 K HN 0.886 nan 8.250 nan 0.000 0.426 7 T N -1.047 113.568 114.554 0.101 0.000 2.788 7 T HA 0.226 4.576 4.350 0.000 0.000 0.287 7 T C 0.999 175.744 174.700 0.076 0.000 1.007 7 T CA -0.655 61.493 62.100 0.080 0.000 1.005 7 T CB 0.232 69.125 68.868 0.041 0.000 1.012 7 T HN 0.452 nan 8.240 nan 0.000 0.530 8 L N 0.989 122.217 121.223 0.009 0.000 2.974 8 L HA 0.212 4.552 4.340 0.000 0.000 0.250 8 L C 1.481 178.341 176.870 -0.016 0.000 1.376 8 L CA -0.040 54.773 54.840 -0.045 0.000 1.170 8 L CB -1.360 40.637 42.059 -0.102 0.000 1.577 8 L HN 0.907 nan 8.230 nan 0.000 0.429 9 T N -1.486 113.074 114.554 0.011 0.000 3.073 9 T HA 0.278 4.628 4.350 0.000 0.000 0.264 9 T C 1.243 175.950 174.700 0.012 0.000 0.893 9 T CA 0.671 62.775 62.100 0.006 0.000 0.863 9 T CB 0.587 69.459 68.868 0.007 0.000 1.247 9 T HN 0.567 nan 8.240 nan 0.000 0.546 10 G N 2.024 110.840 108.800 0.027 0.000 2.313 10 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 10 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 10 G C 0.013 174.922 174.900 0.016 0.000 1.023 10 G CA -0.210 44.903 45.100 0.021 0.000 0.626 10 G HN 0.483 nan 8.290 nan 0.000 0.503 11 K N 2.190 122.601 120.400 0.018 0.000 2.441 11 K HA 0.245 4.565 4.320 0.000 0.000 0.273 11 K C -0.290 176.327 176.600 0.028 0.000 1.090 11 K CA 0.982 57.280 56.287 0.018 0.000 1.158 11 K CB 0.084 32.596 32.500 0.020 0.000 0.847 11 K HN 0.240 nan 8.250 nan 0.000 0.483 12 T N 4.636 119.202 114.554 0.020 0.000 2.758 12 T HA 0.383 4.733 4.350 0.000 0.000 0.285 12 T C 0.326 175.066 174.700 0.066 0.000 0.981 12 T CA -0.605 61.515 62.100 0.034 0.000 0.965 12 T CB 0.541 69.395 68.868 -0.023 0.000 0.927 12 T HN 0.318 nan 8.240 nan 0.000 0.448 13 I N 2.933 123.560 120.570 0.095 0.000 2.359 13 I HA 0.310 4.480 4.170 0.000 0.000 0.294 13 I C 0.426 176.633 176.117 0.151 0.000 0.987 13 I CA -0.622 60.734 61.300 0.094 0.000 1.225 13 I CB 1.481 39.519 38.000 0.063 0.000 1.366 13 I HN 0.464 nan 8.210 nan 0.000 0.466 14 T N 7.369 122.004 114.554 0.135 0.000 2.771 14 T HA 0.606 4.956 4.350 0.000 0.000 0.281 14 T C -0.216 174.495 174.700 0.018 0.000 0.982 14 T CA -0.440 61.739 62.100 0.132 0.000 0.978 14 T CB 0.791 69.763 68.868 0.173 0.000 0.930 14 T HN 0.279 nan 8.240 nan 0.000 0.447 15 L N 2.518 123.707 121.223 -0.056 0.000 2.354 15 L HA 0.561 4.901 4.340 0.000 0.000 0.269 15 L C 0.214 177.023 176.870 -0.101 0.000 1.005 15 L CA -0.953 53.848 54.840 -0.065 0.000 0.819 15 L CB 2.246 44.268 42.059 -0.063 0.000 1.311 15 L HN 0.580 nan 8.230 nan 0.000 0.423 16 E N 2.549 122.706 120.200 -0.071 0.000 2.134 16 E HA 0.566 4.916 4.350 0.000 0.000 0.278 16 E C -1.261 175.299 176.600 -0.067 0.000 0.959 16 E CA -0.569 55.787 56.400 -0.074 0.000 0.783 16 E CB 1.597 31.267 29.700 -0.051 0.000 1.095 16 E HN 0.441 nan 8.360 nan 0.000 0.399 17 V N 0.512 120.379 119.914 -0.079 0.000 3.165 17 V HA 0.633 4.753 4.120 0.000 0.000 0.309 17 V C -0.853 175.203 176.094 -0.063 0.000 1.267 17 V CA -0.987 61.272 62.300 -0.069 0.000 1.067 17 V CB 1.909 33.683 31.823 -0.083 0.000 1.082 17 V HN 0.696 nan 8.190 nan 0.000 0.451 18 E N 0.500 120.669 120.200 -0.053 0.000 2.277 18 E HA 0.455 4.805 4.350 0.000 0.000 0.266 18 E C -2.389 174.183 176.600 -0.048 0.000 0.901 18 E CA -1.917 54.456 56.400 -0.046 0.000 0.782 18 E CB 2.551 32.230 29.700 -0.035 0.000 1.228 18 E HN 0.477 nan 8.360 nan 0.000 0.424 19 P HA -0.181 nan 4.420 nan 0.000 0.219 19 P C 1.065 178.346 177.300 -0.032 0.000 1.146 19 P CA 1.246 64.321 63.100 -0.043 0.000 0.808 19 P CB 0.168 31.846 31.700 -0.036 0.000 0.779 20 S N -2.802 112.882 115.700 -0.028 0.000 2.593 20 S HA 0.032 4.502 4.470 0.000 0.000 0.217 20 S C 0.592 175.180 174.600 -0.019 0.000 0.966 20 S CA -0.225 57.961 58.200 -0.022 0.000 0.914 20 S CB -0.833 62.355 63.200 -0.020 0.000 0.776 20 S HN -0.001 nan 8.310 nan 0.000 0.523 21 D N 3.605 123.991 120.400 -0.023 0.000 2.399 21 D HA 0.250 4.890 4.640 0.000 0.000 0.241 21 D C 0.761 177.057 176.300 -0.007 0.000 1.133 21 D CA 0.512 54.501 54.000 -0.019 0.000 0.890 21 D CB 1.146 41.929 40.800 -0.028 0.000 1.201 21 D HN 0.481 nan 8.370 nan 0.000 0.432 22 T N -1.150 113.404 114.554 0.000 0.000 2.847 22 T HA 0.209 4.559 4.350 0.000 0.000 0.279 22 T C 1.681 176.392 174.700 0.019 0.000 0.984 22 T CA -0.867 61.243 62.100 0.017 0.000 0.988 22 T CB 0.747 69.625 68.868 0.016 0.000 1.040 22 T HN 0.106 nan 8.240 nan 0.000 0.528 23 I N 0.380 120.975 120.570 0.043 0.000 2.361 23 I HA -0.081 4.089 4.170 0.000 0.000 0.251 23 I C 2.494 178.617 176.117 0.010 0.000 1.133 23 I CA 1.416 62.731 61.300 0.025 0.000 1.413 23 I CB -1.417 36.611 38.000 0.047 0.000 1.073 23 I HN 0.815 nan 8.210 nan 0.000 0.424 24 E N 1.577 121.786 120.200 0.016 0.000 2.072 24 E HA -0.181 4.169 4.350 0.000 0.000 0.191 24 E C 1.888 178.489 176.600 0.002 0.000 0.985 24 E CA 1.287 57.693 56.400 0.009 0.000 0.801 24 E CB -0.157 29.550 29.700 0.011 0.000 0.750 24 E HN 0.341 nan 8.360 nan 0.000 0.452 25 N N -0.023 118.676 118.700 -0.001 0.000 2.061 25 N HA -0.162 4.578 4.740 0.000 0.000 0.193 25 N C 1.862 177.365 175.510 -0.012 0.000 1.030 25 N CA 1.686 54.732 53.050 -0.007 0.000 0.856 25 N CB -0.550 37.931 38.487 -0.010 0.000 1.023 25 N HN 0.109 nan 8.380 nan 0.000 0.424 26 V N 1.554 121.458 119.914 -0.016 0.000 2.295 26 V HA -0.195 3.925 4.120 0.000 0.000 0.246 26 V C 2.194 178.279 176.094 -0.015 0.000 1.049 26 V CA 1.483 63.769 62.300 -0.023 0.000 1.024 26 V CB -0.390 31.411 31.823 -0.037 0.000 0.648 26 V HN 0.317 nan 8.190 nan 0.000 0.447 27 K N 0.255 120.649 120.400 -0.009 0.000 2.103 27 K HA -0.163 4.157 4.320 0.000 0.000 0.207 27 K C 2.262 178.861 176.600 -0.002 0.000 1.048 27 K CA 1.490 57.776 56.287 -0.003 0.000 0.930 27 K CB -0.399 32.101 32.500 0.000 0.000 0.716 27 K HN 0.495 nan 8.250 nan 0.000 0.444 28 A N 1.598 124.416 122.820 -0.003 0.000 1.930 28 A HA -0.170 4.150 4.320 0.000 0.000 0.217 28 A C 1.858 179.439 177.584 -0.003 0.000 1.175 28 A CA 1.401 53.437 52.037 -0.002 0.000 0.627 28 A CB -0.197 18.802 19.000 -0.003 0.000 0.815 28 A HN 0.176 nan 8.150 nan 0.000 0.443 29 K N -0.514 119.882 120.400 -0.007 0.000 2.103 29 K HA 0.052 4.372 4.320 0.000 0.000 0.204 29 K C 1.694 178.292 176.600 -0.003 0.000 1.052 29 K CA 1.201 57.483 56.287 -0.008 0.000 0.945 29 K CB -0.260 32.231 32.500 -0.015 0.000 0.722 29 K HN 0.525 nan 8.250 nan 0.000 0.443 30 I N 1.034 121.603 120.570 -0.001 0.000 2.252 30 I HA -0.298 3.872 4.170 0.000 0.000 0.245 30 I C 2.751 178.872 176.117 0.006 0.000 1.102 30 I CA 1.179 62.481 61.300 0.005 0.000 1.385 30 I CB -0.193 37.811 38.000 0.007 0.000 1.064 30 I HN 0.271 nan 8.210 nan 0.000 0.414 31 Q N 0.996 120.798 119.800 0.004 0.000 2.061 31 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 31 Q C 1.718 177.720 176.000 0.004 0.000 0.984 31 Q CA 2.027 57.832 55.803 0.004 0.000 0.846 31 Q CB 0.033 28.773 28.738 0.003 0.000 0.902 31 Q HN 0.425 nan 8.270 nan 0.000 0.421 32 D N 0.320 120.721 120.400 0.002 0.000 2.133 32 D HA -0.165 4.475 4.640 0.000 0.000 0.195 32 D C 1.639 177.942 176.300 0.004 0.000 0.997 32 D CA 1.397 55.398 54.000 0.002 0.000 0.840 32 D CB -0.007 40.792 40.800 -0.000 0.000 0.947 32 D HN 0.328 nan 8.370 nan 0.000 0.452 33 K N -0.170 120.233 120.400 0.005 0.000 2.211 33 K HA 0.014 4.333 4.320 0.000 0.000 0.201 33 K C 1.341 177.947 176.600 0.010 0.000 1.052 33 K CA 0.666 56.958 56.287 0.008 0.000 0.973 33 K CB 0.452 32.958 32.500 0.011 0.000 0.766 33 K HN 0.046 nan 8.250 nan 0.000 0.466 34 E N -1.122 119.084 120.200 0.010 0.000 2.508 34 E HA 0.093 4.443 4.350 0.000 0.000 0.217 34 E C 0.974 177.579 176.600 0.009 0.000 0.896 34 E CA 0.568 56.974 56.400 0.011 0.000 1.118 34 E CB 1.345 31.054 29.700 0.014 0.000 1.133 34 E HN 0.356 nan 8.360 nan 0.000 0.526 35 G N 2.138 110.942 108.800 0.007 0.000 2.159 35 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 35 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 35 G C 0.338 175.242 174.900 0.006 0.000 0.977 35 G CA 0.276 45.380 45.100 0.006 0.000 0.652 35 G HN 0.251 nan 8.290 nan 0.000 0.531 36 I N 2.512 123.087 120.570 0.008 0.000 2.379 36 I HA 0.250 4.420 4.170 0.000 0.000 0.290 36 I C -1.803 174.318 176.117 0.007 0.000 1.063 36 I CA -2.077 59.228 61.300 0.008 0.000 1.351 36 I CB 0.877 38.883 38.000 0.010 0.000 1.410 36 I HN -0.109 nan 8.210 nan 0.000 0.505 37 P HA 0.110 nan 4.420 nan 0.000 0.268 37 P C -2.078 175.225 177.300 0.006 0.000 1.205 37 P CA -1.270 61.833 63.100 0.005 0.000 0.771 37 P CB 0.117 31.820 31.700 0.005 0.000 0.858 38 P HA -0.250 nan 4.420 nan 0.000 0.216 38 P C 1.147 178.451 177.300 0.007 0.000 1.154 38 P CA 1.720 64.823 63.100 0.006 0.000 0.865 38 P CB -0.311 31.392 31.700 0.005 0.000 0.789 39 D N -0.487 119.917 120.400 0.007 0.000 2.263 39 D HA -0.205 4.435 4.640 0.000 0.000 0.208 39 D C 1.404 177.709 176.300 0.007 0.000 0.971 39 D CA 1.093 55.098 54.000 0.007 0.000 0.867 39 D CB -0.766 40.038 40.800 0.007 0.000 0.929 39 D HN 0.304 nan 8.370 nan 0.000 0.492 40 Q N -0.294 119.510 119.800 0.007 0.000 2.403 40 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 40 Q C 0.165 176.171 176.000 0.009 0.000 0.932 40 Q CA 0.127 55.934 55.803 0.007 0.000 0.945 40 Q CB 0.419 29.162 28.738 0.007 0.000 1.045 40 Q HN 0.421 nan 8.270 nan 0.000 0.511 41 Q N 0.910 120.715 119.800 0.009 0.000 2.307 41 Q HA 0.380 4.720 4.340 0.000 0.000 0.262 41 Q C -0.804 175.202 176.000 0.010 0.000 0.961 41 Q CA -0.368 55.441 55.803 0.011 0.000 0.882 41 Q CB 1.916 30.660 28.738 0.010 0.000 1.264 41 Q HN 0.005 nan 8.270 nan 0.000 0.446 42 R N 3.827 124.335 120.500 0.013 0.000 2.393 42 R HA 0.465 4.805 4.340 0.000 0.000 0.315 42 R C -1.410 174.901 176.300 0.018 0.000 0.952 42 R CA -0.411 55.697 56.100 0.012 0.000 0.842 42 R CB 0.703 31.010 30.300 0.012 0.000 1.163 42 R HN 0.583 nan 8.270 nan 0.000 0.450 43 L N 6.118 127.344 121.223 0.005 0.000 2.309 43 L HA 0.545 4.885 4.340 0.000 0.000 0.282 43 L C -0.307 176.564 176.870 0.003 0.000 1.036 43 L CA -0.803 54.042 54.840 0.008 0.000 0.806 43 L CB 1.752 43.797 42.059 -0.024 0.000 1.220 43 L HN 0.572 nan 8.230 nan 0.000 0.429 44 I N 2.788 123.393 120.570 0.059 0.000 2.545 44 I HA 0.480 4.650 4.170 0.000 0.000 0.292 44 I C -1.187 175.023 176.117 0.155 0.000 1.040 44 I CA -0.535 60.813 61.300 0.079 0.000 1.068 44 I CB 2.344 40.410 38.000 0.110 0.000 1.251 44 I HN 0.381 nan 8.210 nan 0.000 0.424 45 F N 4.893 124.793 119.950 -0.084 0.000 2.615 45 F HA 0.609 5.136 4.527 0.000 0.000 0.312 45 F C 0.372 176.152 175.800 -0.034 0.000 1.119 45 F CA -0.293 57.662 58.000 -0.074 0.000 0.979 45 F CB 1.881 40.805 39.000 -0.126 0.000 1.266 45 F HN 0.643 nan 8.300 nan 0.000 0.444 46 A N 3.400 125.831 122.820 -0.648 0.000 2.783 46 A HA 0.140 4.460 4.320 0.000 0.000 0.292 46 A C 1.730 179.232 177.584 -0.137 0.000 1.495 46 A CA 1.650 53.436 52.037 -0.418 0.000 0.787 46 A CB -2.254 16.542 19.000 -0.341 0.000 1.017 46 A HN 2.809 nan 8.150 nan 0.000 0.516 47 G N -2.128 106.623 108.800 -0.081 0.000 2.184 47 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 47 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 47 G C 0.092 174.994 174.900 0.005 0.000 0.975 47 G CA 1.319 46.406 45.100 -0.021 0.000 0.642 47 G HN 1.441 nan 8.290 nan 0.000 0.536 48 K N 0.235 120.643 120.400 0.013 0.000 2.156 48 K HA 0.608 4.928 4.320 0.000 0.000 0.250 48 K C 0.071 176.668 176.600 -0.005 0.000 0.955 48 K CA -0.768 55.535 56.287 0.026 0.000 0.855 48 K CB 1.375 33.920 32.500 0.075 0.000 1.101 48 K HN 0.258 nan 8.250 nan 0.000 0.434 49 Q N 1.720 121.522 119.800 0.003 0.000 2.304 49 Q HA 0.202 4.542 4.340 0.000 0.000 0.260 49 Q C -0.587 175.379 176.000 -0.057 0.000 0.965 49 Q CA -0.214 55.580 55.803 -0.015 0.000 0.898 49 Q CB 0.625 29.369 28.738 0.010 0.000 1.196 49 Q HN 0.305 nan 8.270 nan 0.000 0.402 50 L N 2.580 123.722 121.223 -0.134 0.000 2.326 50 L HA 0.258 4.598 4.340 0.000 0.000 0.278 50 L C 0.216 177.078 176.870 -0.013 0.000 1.092 50 L CA -0.203 54.487 54.840 -0.250 0.000 0.810 50 L CB 0.593 42.428 42.059 -0.372 0.000 1.153 50 L HN 0.524 nan 8.230 nan 0.000 0.439 51 E N 1.832 122.123 120.200 0.152 0.000 2.200 51 E HA 0.045 4.395 4.350 0.000 0.000 0.283 51 E C -0.131 176.544 176.600 0.125 0.000 1.015 51 E CA -0.670 55.818 56.400 0.146 0.000 0.819 51 E CB 1.472 31.277 29.700 0.176 0.000 1.081 51 E HN 0.500 nan 8.360 nan 0.000 0.397 52 D N 3.037 123.478 120.400 0.069 0.000 2.191 52 D HA -0.209 4.431 4.640 0.000 0.000 0.190 52 D C 1.789 178.122 176.300 0.055 0.000 1.007 52 D CA 1.761 55.791 54.000 0.050 0.000 0.865 52 D CB -0.216 40.603 40.800 0.032 0.000 0.929 52 D HN 0.712 nan 8.370 nan 0.000 0.447 53 G N -0.160 108.672 108.800 0.054 0.000 2.572 53 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 53 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 53 G C 0.855 175.778 174.900 0.038 0.000 1.133 53 G CA -0.106 45.016 45.100 0.037 0.000 0.791 53 G HN 0.166 nan 8.290 nan 0.000 0.538 54 R N -0.414 120.129 120.500 0.071 0.000 2.637 54 R HA 0.465 4.805 4.340 0.000 0.000 0.269 54 R C -0.265 176.079 176.300 0.073 0.000 1.089 54 R CA -0.167 55.959 56.100 0.044 0.000 1.177 54 R CB 0.564 30.870 30.300 0.009 0.000 1.091 54 R HN 0.027 nan 8.270 nan 0.000 0.540 55 T N 0.319 114.881 114.554 0.015 0.000 2.944 55 T HA 0.277 4.627 4.350 0.000 0.000 0.284 55 T C 1.614 176.352 174.700 0.063 0.000 1.010 55 T CA -0.660 61.453 62.100 0.022 0.000 1.025 55 T CB 0.885 69.742 68.868 -0.019 0.000 1.079 55 T HN 0.410 nan 8.240 nan 0.000 0.516 56 L N 1.582 122.824 121.223 0.031 0.000 2.046 56 L HA -0.078 4.262 4.340 0.000 0.000 0.208 56 L C 2.864 179.734 176.870 -0.002 0.000 1.077 56 L CA 1.507 56.353 54.840 0.010 0.000 0.747 56 L CB -0.581 41.441 42.059 -0.061 0.000 0.896 56 L HN 0.752 nan 8.230 nan 0.000 0.432 57 S N -1.229 114.459 115.700 -0.020 0.000 2.399 57 S HA -0.186 4.284 4.470 0.000 0.000 0.231 57 S C 1.520 176.100 174.600 -0.032 0.000 1.022 57 S CA 1.133 59.319 58.200 -0.023 0.000 0.983 57 S CB -0.422 62.762 63.200 -0.027 0.000 0.803 57 S HN 0.348 nan 8.310 nan 0.000 0.480 58 D N 0.973 121.330 120.400 -0.071 0.000 2.182 58 D HA -0.078 4.562 4.640 0.000 0.000 0.201 58 D C 0.907 177.054 176.300 -0.255 0.000 0.986 58 D CA 1.178 55.065 54.000 -0.188 0.000 0.847 58 D CB -0.333 40.290 40.800 -0.294 0.000 0.942 58 D HN 0.650 nan 8.370 nan 0.000 0.467 59 Y N 0.083 120.384 120.300 0.001 0.000 2.468 59 Y HA 0.116 4.666 4.550 0.000 0.000 0.268 59 Y C 0.424 176.380 175.900 0.094 0.000 1.177 59 Y CA -0.362 57.771 58.100 0.055 0.000 1.265 59 Y CB 0.129 38.619 38.460 0.049 0.000 1.103 59 Y HN -0.162 nan 8.280 nan 0.000 0.522 60 N N 0.248 119.028 118.700 0.133 0.000 2.741 60 N HA -0.222 4.518 4.740 0.000 0.000 0.250 60 N C -0.601 174.966 175.510 0.094 0.000 1.115 60 N CA 0.812 53.935 53.050 0.121 0.000 0.724 60 N CB -1.788 36.798 38.487 0.166 0.000 1.090 60 N HN 0.385 nan 8.380 nan 0.000 0.558 61 I N 1.342 121.856 120.570 -0.093 0.000 2.421 61 I HA -0.026 4.144 4.170 0.000 0.000 0.291 61 I C 1.118 177.136 176.117 -0.165 0.000 1.089 61 I CA 0.364 61.443 61.300 -0.370 0.000 1.354 61 I CB 0.392 38.022 38.000 -0.616 0.000 1.413 61 I HN 0.035 nan 8.210 nan 0.000 0.513 62 Q N 5.558 125.306 119.800 -0.087 0.000 2.527 62 Q HA 0.380 4.720 4.340 0.000 0.000 0.220 62 Q C -0.340 175.617 176.000 -0.072 0.000 1.014 62 Q CA -1.062 54.711 55.803 -0.049 0.000 0.978 62 Q CB 1.076 29.818 28.738 0.006 0.000 1.245 62 Q HN 0.477 nan 8.270 nan 0.000 0.513 63 K N 0.507 120.872 120.400 -0.058 0.000 2.401 63 K HA 0.056 4.376 4.320 0.000 0.000 0.278 63 K C -0.462 176.096 176.600 -0.070 0.000 1.018 63 K CA 0.068 56.303 56.287 -0.086 0.000 0.981 63 K CB 0.714 33.174 32.500 -0.065 0.000 0.933 63 K HN 0.592 nan 8.250 nan 0.000 0.477 64 E N 0.046 120.147 120.200 -0.165 0.000 3.801 64 E HA -0.163 4.187 4.350 0.000 0.000 0.319 64 E C -0.960 175.691 176.600 0.084 0.000 0.784 64 E CA 1.153 57.501 56.400 -0.087 0.000 1.183 64 E CB -1.392 28.368 29.700 0.100 0.000 1.601 64 E HN 0.706 nan 8.360 nan 0.000 0.441 65 S N -0.209 115.493 115.700 0.003 0.000 2.584 65 S HA 0.412 4.882 4.470 0.000 0.000 0.270 65 S C 0.206 174.898 174.600 0.153 0.000 1.346 65 S CA 0.323 58.589 58.200 0.109 0.000 1.018 65 S CB 1.227 64.431 63.200 0.007 0.000 0.899 65 S HN 0.198 nan 8.310 nan 0.000 0.542 66 T N 2.834 117.524 114.554 0.227 0.000 2.812 66 T HA 0.503 4.853 4.350 0.000 0.000 0.282 66 T C -0.436 174.316 174.700 0.086 0.000 0.990 66 T CA -0.503 61.699 62.100 0.168 0.000 0.960 66 T CB 0.392 69.328 68.868 0.113 0.000 0.948 66 T HN 0.335 nan 8.240 nan 0.000 0.438 67 L N 2.650 123.884 121.223 0.019 0.000 2.352 67 L HA 0.575 4.915 4.340 0.000 0.000 0.269 67 L C 0.032 176.852 176.870 -0.083 0.000 1.034 67 L CA -1.160 53.683 54.840 0.005 0.000 0.806 67 L CB 0.894 42.945 42.059 -0.012 0.000 1.244 67 L HN 0.646 nan 8.230 nan 0.000 0.447 68 H N 1.251 120.376 119.070 0.093 0.000 2.489 68 H HA 0.418 4.974 4.556 0.000 0.000 0.322 68 H C -0.779 174.569 175.328 0.032 0.000 1.091 68 H CA -0.667 55.413 56.048 0.053 0.000 1.291 68 H CB 1.974 31.758 29.762 0.038 0.000 1.436 68 H HN 0.257 nan 8.280 nan 0.000 0.480 69 L N 4.772 126.094 121.223 0.165 0.000 2.287 69 L HA 0.457 4.797 4.340 0.000 0.000 0.287 69 L C -1.329 175.581 176.870 0.067 0.000 1.022 69 L CA -0.434 54.458 54.840 0.088 0.000 0.814 69 L CB 0.921 43.019 42.059 0.065 0.000 1.217 69 L HN 0.424 nan 8.230 nan 0.000 0.420 70 V N 5.740 125.681 119.914 0.045 0.000 2.656 70 V HA 0.395 4.515 4.120 0.000 0.000 0.307 70 V C -0.362 175.741 176.094 0.015 0.000 1.051 70 V CA -0.877 61.437 62.300 0.023 0.000 0.893 70 V CB 2.058 33.890 31.823 0.015 0.000 0.999 70 V HN 0.569 nan 8.190 nan 0.000 0.426 71 L N 4.631 125.860 121.223 0.009 0.000 2.499 71 L HA 0.281 4.621 4.340 0.000 0.000 0.273 71 L C 0.471 177.344 176.870 0.006 0.000 1.195 71 L CA 0.788 55.632 54.840 0.007 0.000 0.882 71 L CB 0.007 42.069 42.059 0.004 0.000 1.133 71 L HN 0.606 nan 8.230 nan 0.000 0.483 72 R N 4.024 124.528 120.500 0.007 0.000 2.295 72 R HA 0.605 4.945 4.340 0.000 0.000 0.324 72 R C -1.038 175.264 176.300 0.005 0.000 0.968 72 R CA -0.568 55.535 56.100 0.006 0.000 0.837 72 R CB 0.692 30.997 30.300 0.007 0.000 1.133 72 R HN 0.599 nan 8.270 nan 0.000 0.450 73 L N 3.126 124.351 121.223 0.004 0.000 2.387 73 L HA 0.553 4.893 4.340 0.000 0.000 0.266 73 L C 0.556 177.428 176.870 0.004 0.000 1.059 73 L CA -1.325 53.517 54.840 0.003 0.000 0.801 73 L CB 0.963 43.023 42.059 0.002 0.000 1.223 73 L HN 0.464 nan 8.230 nan 0.000 0.456 74 R N 0.486 120.988 120.500 0.003 0.000 2.590 74 R HA 0.225 4.565 4.340 0.000 0.000 0.274 74 R C 0.368 176.669 176.300 0.003 0.000 1.061 74 R CA 0.385 56.486 56.100 0.003 0.000 1.081 74 R CB 0.644 30.946 30.300 0.003 0.000 0.984 74 R HN 0.908 nan 8.270 nan 0.000 0.448 75 G N 1.150 109.952 108.800 0.003 0.000 2.474 75 G HA2 0.318 4.278 3.960 0.000 0.000 0.205 75 G HA3 0.318 4.278 3.960 0.000 0.000 0.205 75 G C 0.114 175.015 174.900 0.003 0.000 1.934 75 G CA 0.451 45.553 45.100 0.003 0.000 0.713 75 G HN 0.650 nan 8.290 nan 0.000 0.773 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925