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 2c7n_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 2.545 122.237 119.800 -0.180 0.000 2.241 2 Q HA 0.716 5.056 4.340 -0.000 0.000 0.254 2 Q C -0.725 174.976 176.000 -0.498 0.000 0.917 2 Q CA -0.850 54.760 55.803 -0.321 0.000 0.919 2 Q CB 2.292 30.823 28.738 -0.346 0.000 1.237 2 Q HN 0.601 nan 8.270 nan 0.000 0.434 3 I N -0.747 119.504 120.570 -0.532 0.000 2.957 3 I HA 0.585 4.755 4.170 -0.000 0.000 0.310 3 I C -1.458 174.231 176.117 -0.715 0.000 1.063 3 I CA -0.990 59.942 61.300 -0.614 0.000 1.033 3 I CB 1.448 39.277 38.000 -0.285 0.000 1.230 3 I HN 0.429 nan 8.210 nan 0.000 0.447 4 F N 2.453 122.394 119.950 -0.015 0.000 2.495 4 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 4 F C -0.055 175.723 175.800 -0.036 0.000 1.103 4 F CA -1.007 56.979 58.000 -0.024 0.000 0.949 4 F CB 1.956 40.944 39.000 -0.020 0.000 1.142 4 F HN 0.145 nan 8.300 nan 0.000 0.457 5 V N 3.120 123.106 119.914 0.120 0.000 2.407 5 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 5 V C -0.386 175.690 176.094 -0.030 0.000 1.018 5 V CA -1.218 61.097 62.300 0.026 0.000 0.842 5 V CB 1.541 33.371 31.823 0.011 0.000 0.996 5 V HN 0.622 nan 8.190 nan 0.000 0.426 6 K N 2.886 123.183 120.400 -0.172 0.000 2.183 6 K HA 0.583 4.903 4.320 -0.000 0.000 0.274 6 K C 0.349 176.853 176.600 -0.160 0.000 1.009 6 K CA -0.408 55.728 56.287 -0.251 0.000 0.888 6 K CB 1.778 33.936 32.500 -0.570 0.000 1.078 6 K HN 0.859 nan 8.250 nan 0.000 0.459 7 T N -0.729 113.791 114.554 -0.057 0.000 2.927 7 T HA 0.290 4.640 4.350 -0.000 0.000 0.281 7 T C 1.072 175.796 174.700 0.039 0.000 0.998 7 T CA -0.853 61.250 62.100 0.006 0.000 1.019 7 T CB 0.562 69.434 68.868 0.007 0.000 1.061 7 T HN 0.464 nan 8.240 nan 0.000 0.518 8 L N 1.072 122.330 121.223 0.059 0.000 2.599 8 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 8 L C 2.194 179.085 176.870 0.035 0.000 1.141 8 L CA 0.509 55.386 54.840 0.061 0.000 0.877 8 L CB -0.589 41.503 42.059 0.055 0.000 1.009 8 L HN 0.944 nan 8.230 nan 0.000 0.447 9 T N -3.994 110.574 114.554 0.024 0.000 3.163 9 T HA 0.321 4.671 4.350 -0.000 0.000 0.252 9 T C 1.344 176.049 174.700 0.009 0.000 1.056 9 T CA 0.321 62.429 62.100 0.014 0.000 0.947 9 T CB 0.587 69.461 68.868 0.011 0.000 1.016 9 T HN 0.381 nan 8.240 nan 0.000 0.554 10 G N 1.421 110.226 108.800 0.009 0.000 2.141 10 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 10 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 10 G C -0.154 174.740 174.900 -0.010 0.000 0.982 10 G CA 0.187 45.287 45.100 -0.000 0.000 0.662 10 G HN 0.842 nan 8.290 nan 0.000 0.527 11 K N 0.465 120.858 120.400 -0.011 0.000 2.164 11 K HA 0.653 4.973 4.320 -0.000 0.000 0.258 11 K C -0.652 175.935 176.600 -0.021 0.000 0.951 11 K CA -0.396 55.884 56.287 -0.012 0.000 0.844 11 K CB 1.117 33.615 32.500 -0.003 0.000 1.099 11 K HN 0.004 nan 8.250 nan 0.000 0.435 12 T N 4.692 119.237 114.554 -0.016 0.000 2.770 12 T HA 0.363 4.713 4.350 -0.000 0.000 0.283 12 T C -0.381 174.345 174.700 0.043 0.000 0.988 12 T CA -0.721 61.378 62.100 -0.003 0.000 0.957 12 T CB 0.408 69.252 68.868 -0.039 0.000 0.930 12 T HN 0.346 nan 8.240 nan 0.000 0.443 13 I N 3.597 124.202 120.570 0.058 0.000 2.342 13 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 13 I C 0.866 177.054 176.117 0.117 0.000 1.010 13 I CA -0.640 60.697 61.300 0.062 0.000 1.308 13 I CB 0.479 38.496 38.000 0.029 0.000 1.400 13 I HN 0.510 nan 8.210 nan 0.000 0.488 14 T N 7.807 122.431 114.554 0.118 0.000 2.767 14 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 14 T C 0.158 174.852 174.700 -0.011 0.000 0.963 14 T CA -0.396 61.766 62.100 0.103 0.000 1.019 14 T CB 0.838 69.805 68.868 0.165 0.000 0.923 14 T HN 0.270 nan 8.240 nan 0.000 0.468 15 L N 2.391 123.557 121.223 -0.093 0.000 2.346 15 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 15 L C 0.000 176.795 176.870 -0.126 0.000 1.007 15 L CA -1.213 53.573 54.840 -0.091 0.000 0.818 15 L CB 1.794 43.804 42.059 -0.082 0.000 1.284 15 L HN 0.429 nan 8.230 nan 0.000 0.424 16 E N 2.473 122.622 120.200 -0.085 0.000 2.146 16 E HA 0.535 4.885 4.350 -0.000 0.000 0.282 16 E C -1.016 175.540 176.600 -0.074 0.000 0.989 16 E CA -0.461 55.890 56.400 -0.082 0.000 0.799 16 E CB 1.251 30.918 29.700 -0.054 0.000 1.088 16 E HN 0.407 nan 8.360 nan 0.000 0.397 17 V N 0.912 120.774 119.914 -0.086 0.000 3.182 17 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 17 V C -0.762 175.292 176.094 -0.066 0.000 1.240 17 V CA -1.002 61.254 62.300 -0.074 0.000 1.063 17 V CB 2.163 33.934 31.823 -0.088 0.000 1.076 17 V HN 0.496 nan 8.190 nan 0.000 0.446 18 E N 0.877 121.044 120.200 -0.054 0.000 2.299 18 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 18 E C -2.384 174.187 176.600 -0.048 0.000 0.911 18 E CA -2.439 53.932 56.400 -0.047 0.000 0.789 18 E CB 2.087 31.766 29.700 -0.035 0.000 1.246 18 E HN 0.523 nan 8.360 nan 0.000 0.427 19 P HA -0.080 nan 4.420 nan 0.000 0.226 19 P C 0.915 178.196 177.300 -0.031 0.000 1.153 19 P CA 0.991 64.065 63.100 -0.044 0.000 0.777 19 P CB 0.255 31.931 31.700 -0.039 0.000 0.794 20 S N -2.401 113.283 115.700 -0.027 0.000 2.527 20 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 20 S C 0.693 175.283 174.600 -0.017 0.000 0.985 20 S CA -0.036 58.151 58.200 -0.021 0.000 0.921 20 S CB -1.029 62.160 63.200 -0.019 0.000 0.772 20 S HN 0.015 nan 8.310 nan 0.000 0.529 21 D N 3.819 124.206 120.400 -0.021 0.000 2.493 21 D HA 0.172 4.812 4.640 -0.000 0.000 0.240 21 D C 0.768 177.065 176.300 -0.005 0.000 1.142 21 D CA 0.671 54.661 54.000 -0.018 0.000 0.872 21 D CB 0.939 41.721 40.800 -0.029 0.000 1.173 21 D HN 0.518 nan 8.370 nan 0.000 0.467 22 T N -0.283 114.272 114.554 0.001 0.000 2.828 22 T HA 0.137 4.487 4.350 -0.000 0.000 0.290 22 T C 1.735 176.446 174.700 0.018 0.000 1.019 22 T CA -0.887 61.223 62.100 0.017 0.000 1.031 22 T CB 0.718 69.596 68.868 0.015 0.000 1.001 22 T HN 0.124 nan 8.240 nan 0.000 0.531 23 I N 0.569 121.162 120.570 0.038 0.000 2.286 23 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 23 I C 2.563 178.683 176.117 0.005 0.000 1.115 23 I CA 1.407 62.719 61.300 0.020 0.000 1.392 23 I CB -1.536 36.486 38.000 0.036 0.000 1.065 23 I HN 0.943 nan 8.210 nan 0.000 0.418 24 E N 1.472 121.679 120.200 0.012 0.000 2.065 24 E HA -0.273 4.077 4.350 -0.000 0.000 0.201 24 E C 1.852 178.451 176.600 -0.001 0.000 1.016 24 E CA 1.872 58.276 56.400 0.006 0.000 0.818 24 E CB 0.042 29.747 29.700 0.009 0.000 0.749 24 E HN 0.476 nan 8.360 nan 0.000 0.453 25 N N -0.018 118.680 118.700 -0.003 0.000 2.309 25 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 25 N C 1.887 177.388 175.510 -0.015 0.000 1.018 25 N CA 1.071 54.116 53.050 -0.009 0.000 0.876 25 N CB -0.086 38.394 38.487 -0.011 0.000 0.972 25 N HN 0.111 nan 8.380 nan 0.000 0.434 26 V N 1.729 121.632 119.914 -0.018 0.000 2.323 26 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 26 V C 2.171 178.253 176.094 -0.021 0.000 1.041 26 V CA 1.356 63.640 62.300 -0.026 0.000 1.025 26 V CB -0.346 31.454 31.823 -0.037 0.000 0.656 26 V HN 0.236 nan 8.190 nan 0.000 0.451 27 K N 0.596 120.987 120.400 -0.015 0.000 2.103 27 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 27 K C 2.279 178.874 176.600 -0.008 0.000 1.048 27 K CA 1.519 57.799 56.287 -0.010 0.000 0.930 27 K CB -0.434 32.062 32.500 -0.007 0.000 0.716 27 K HN 0.475 nan 8.250 nan 0.000 0.444 28 A N 1.860 124.675 122.820 -0.008 0.000 1.902 28 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 28 A C 1.909 179.487 177.584 -0.009 0.000 1.181 28 A CA 1.525 53.558 52.037 -0.007 0.000 0.623 28 A CB -0.279 18.717 19.000 -0.007 0.000 0.818 28 A HN 0.191 nan 8.150 nan 0.000 0.443 29 K N -0.541 119.851 120.400 -0.013 0.000 2.057 29 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 29 K C 1.777 178.369 176.600 -0.013 0.000 1.049 29 K CA 1.483 57.760 56.287 -0.016 0.000 0.931 29 K CB -0.340 32.146 32.500 -0.024 0.000 0.714 29 K HN 0.541 nan 8.250 nan 0.000 0.440 30 I N 1.109 121.672 120.570 -0.012 0.000 2.179 30 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 30 I C 2.816 178.931 176.117 -0.004 0.000 1.088 30 I CA 1.218 62.513 61.300 -0.007 0.000 1.357 30 I CB -0.268 37.728 38.000 -0.007 0.000 1.051 30 I HN 0.281 nan 8.210 nan 0.000 0.409 31 Q N 1.009 120.806 119.800 -0.004 0.000 2.077 31 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 31 Q C 1.721 177.720 176.000 -0.002 0.000 0.989 31 Q CA 2.288 58.090 55.803 -0.002 0.000 0.853 31 Q CB -0.042 28.694 28.738 -0.002 0.000 0.907 31 Q HN 0.446 nan 8.270 nan 0.000 0.418 32 D N 0.135 120.532 120.400 -0.004 0.000 2.123 32 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 32 D C 1.698 177.997 176.300 -0.002 0.000 0.992 32 D CA 1.279 55.277 54.000 -0.003 0.000 0.833 32 D CB -0.041 40.756 40.800 -0.006 0.000 0.954 32 D HN 0.281 nan 8.370 nan 0.000 0.455 33 K N -0.180 120.219 120.400 -0.002 0.000 2.186 33 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 33 K C 1.285 177.887 176.600 0.002 0.000 1.052 33 K CA 0.719 57.007 56.287 0.001 0.000 0.965 33 K CB 0.423 32.923 32.500 0.002 0.000 0.746 33 K HN 0.015 nan 8.250 nan 0.000 0.457 34 E N -1.368 118.833 120.200 0.002 0.000 2.541 34 E HA 0.090 4.440 4.350 -0.000 0.000 0.219 34 E C 0.839 177.440 176.600 0.003 0.000 0.922 34 E CA 0.483 56.885 56.400 0.003 0.000 1.095 34 E CB 1.459 31.161 29.700 0.004 0.000 1.112 34 E HN 0.377 nan 8.360 nan 0.000 0.516 35 G N 2.135 110.936 108.800 0.002 0.000 2.184 35 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 35 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 35 G C 0.372 175.273 174.900 0.002 0.000 0.975 35 G CA 0.401 45.502 45.100 0.002 0.000 0.642 35 G HN 0.263 nan 8.290 nan 0.000 0.536 36 I N 2.356 122.928 120.570 0.002 0.000 2.379 36 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 36 I C -1.814 174.304 176.117 0.002 0.000 1.063 36 I CA -2.088 59.214 61.300 0.003 0.000 1.351 36 I CB 0.909 38.911 38.000 0.004 0.000 1.410 36 I HN -0.139 nan 8.210 nan 0.000 0.505 37 P HA -0.005 nan 4.420 nan 0.000 0.264 37 P C -1.789 175.512 177.300 0.002 0.000 1.183 37 P CA -0.930 62.172 63.100 0.002 0.000 0.763 37 P CB 0.018 31.719 31.700 0.002 0.000 0.807 38 P HA -0.252 nan 4.420 nan 0.000 0.217 38 P C 0.867 178.168 177.300 0.002 0.000 1.151 38 P CA 1.748 64.849 63.100 0.001 0.000 0.849 38 P CB -0.219 31.481 31.700 0.001 0.000 0.787 39 D N -0.621 119.781 120.400 0.003 0.000 2.371 39 D HA -0.144 4.496 4.640 -0.000 0.000 0.221 39 D C 1.469 177.772 176.300 0.005 0.000 0.986 39 D CA 0.707 54.710 54.000 0.004 0.000 0.899 39 D CB -0.784 40.019 40.800 0.004 0.000 0.902 39 D HN 0.300 nan 8.370 nan 0.000 0.530 40 Q N -0.474 119.328 119.800 0.004 0.000 2.282 40 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 40 Q C 0.045 176.048 176.000 0.006 0.000 0.878 40 Q CA 0.028 55.834 55.803 0.005 0.000 0.944 40 Q CB 0.621 29.363 28.738 0.005 0.000 1.100 40 Q HN 0.389 nan 8.270 nan 0.000 0.509 41 Q N 1.125 120.927 119.800 0.005 0.000 2.307 41 Q HA 0.354 4.694 4.340 -0.000 0.000 0.262 41 Q C -0.629 175.373 176.000 0.003 0.000 0.961 41 Q CA -0.444 55.362 55.803 0.005 0.000 0.882 41 Q CB 1.350 30.089 28.738 0.002 0.000 1.264 41 Q HN -0.106 nan 8.270 nan 0.000 0.446 42 R N 3.076 123.579 120.500 0.007 0.000 2.275 42 R HA 0.417 4.757 4.340 -0.000 0.000 0.326 42 R C -0.806 175.498 176.300 0.007 0.000 0.973 42 R CA -0.423 55.680 56.100 0.004 0.000 0.854 42 R CB 0.714 31.019 30.300 0.008 0.000 1.156 42 R HN 0.576 nan 8.270 nan 0.000 0.487 43 L N 4.517 125.734 121.223 -0.010 0.000 2.307 43 L HA 0.537 4.877 4.340 -0.000 0.000 0.282 43 L C 0.084 176.948 176.870 -0.010 0.000 1.051 43 L CA -0.649 54.187 54.840 -0.007 0.000 0.804 43 L CB 1.142 43.178 42.059 -0.038 0.000 1.197 43 L HN 0.390 nan 8.230 nan 0.000 0.431 44 I N 3.007 123.606 120.570 0.048 0.000 2.509 44 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 44 I C -1.078 175.139 176.117 0.167 0.000 1.020 44 I CA -0.363 60.973 61.300 0.061 0.000 1.088 44 I CB 2.191 40.222 38.000 0.051 0.000 1.267 44 I HN 0.331 nan 8.210 nan 0.000 0.430 45 F N 5.324 125.236 119.950 -0.062 0.000 2.604 45 F HA 0.600 5.128 4.527 0.000 0.000 0.316 45 F C 0.366 176.166 175.800 0.000 0.000 1.136 45 F CA -0.469 57.519 58.000 -0.020 0.000 0.989 45 F CB 1.818 40.791 39.000 -0.045 0.000 1.258 45 F HN 0.626 nan 8.300 nan 0.000 0.451 46 A N 3.647 126.077 122.820 -0.649 0.000 2.704 46 A HA 0.155 4.475 4.320 -0.000 0.000 0.299 46 A C 1.581 179.074 177.584 -0.151 0.000 1.507 46 A CA 1.638 53.398 52.037 -0.462 0.000 0.776 46 A CB -2.196 16.523 19.000 -0.468 0.000 1.027 46 A HN 2.761 nan 8.150 nan 0.000 0.475 47 G N -2.164 106.566 108.800 -0.116 0.000 2.148 47 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 47 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 47 G C -0.064 174.831 174.900 -0.008 0.000 0.981 47 G CA 1.095 46.161 45.100 -0.056 0.000 0.670 47 G HN 1.343 nan 8.290 nan 0.000 0.528 48 K N 0.239 120.649 120.400 0.017 0.000 2.345 48 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 48 K C 0.100 176.696 176.600 -0.006 0.000 0.934 48 K CA -0.694 55.620 56.287 0.045 0.000 0.801 48 K CB 1.751 34.333 32.500 0.136 0.000 1.137 48 K HN 0.201 nan 8.250 nan 0.000 0.424 49 Q N 2.703 122.499 119.800 -0.006 0.000 2.297 49 Q HA 0.151 4.491 4.340 -0.000 0.000 0.267 49 Q C -0.445 175.497 176.000 -0.097 0.000 1.006 49 Q CA -0.056 55.725 55.803 -0.036 0.000 0.896 49 Q CB 0.558 29.293 28.738 -0.005 0.000 1.186 49 Q HN 0.383 nan 8.270 nan 0.000 0.392 50 L N 2.980 124.076 121.223 -0.211 0.000 2.371 50 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 50 L C 0.396 177.218 176.870 -0.080 0.000 1.124 50 L CA -0.332 54.275 54.840 -0.389 0.000 0.816 50 L CB 0.362 42.092 42.059 -0.548 0.000 1.129 50 L HN 0.405 nan 8.230 nan 0.000 0.448 51 E N 1.669 121.925 120.200 0.094 0.000 2.156 51 E HA 0.101 4.451 4.350 -0.000 0.000 0.279 51 E C -0.193 176.470 176.600 0.105 0.000 0.965 51 E CA -0.544 55.926 56.400 0.116 0.000 0.789 51 E CB 1.767 31.565 29.700 0.163 0.000 1.098 51 E HN 0.499 nan 8.360 nan 0.000 0.397 52 D N 2.945 123.379 120.400 0.057 0.000 2.200 52 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 52 D C 1.790 178.121 176.300 0.052 0.000 1.008 52 D CA 1.990 56.017 54.000 0.043 0.000 0.872 52 D CB -0.148 40.669 40.800 0.027 0.000 0.923 52 D HN 0.741 nan 8.370 nan 0.000 0.447 53 G N 0.106 108.938 108.800 0.054 0.000 2.471 53 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 53 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 53 G C 0.814 175.742 174.900 0.047 0.000 1.125 53 G CA 0.144 45.269 45.100 0.041 0.000 0.775 53 G HN 0.149 nan 8.290 nan 0.000 0.548 54 R N 0.315 120.866 120.500 0.086 0.000 2.583 54 R HA 0.416 4.756 4.340 -0.000 0.000 0.268 54 R C 0.403 176.759 176.300 0.095 0.000 1.101 54 R CA 0.011 56.159 56.100 0.080 0.000 1.180 54 R CB -0.024 30.357 30.300 0.134 0.000 1.128 54 R HN 0.206 nan 8.270 nan 0.000 0.568 55 T N -2.720 111.863 114.554 0.047 0.000 2.923 55 T HA 0.320 4.670 4.350 -0.000 0.000 0.281 55 T C 1.646 176.412 174.700 0.110 0.000 0.995 55 T CA -0.902 61.229 62.100 0.052 0.000 0.985 55 T CB 0.786 69.655 68.868 0.002 0.000 1.114 55 T HN 0.435 nan 8.240 nan 0.000 0.548 56 L N 1.060 122.320 121.223 0.062 0.000 2.046 56 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 56 L C 3.215 180.098 176.870 0.022 0.000 1.077 56 L CA 1.670 56.537 54.840 0.046 0.000 0.747 56 L CB -0.846 41.182 42.059 -0.052 0.000 0.896 56 L HN 0.963 nan 8.230 nan 0.000 0.432 57 S N -0.794 114.896 115.700 -0.016 0.000 2.402 57 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 57 S C 1.525 176.091 174.600 -0.056 0.000 1.030 57 S CA 1.585 59.764 58.200 -0.034 0.000 1.003 57 S CB -0.529 62.650 63.200 -0.035 0.000 0.813 57 S HN 0.413 nan 8.310 nan 0.000 0.477 58 D N 0.408 120.743 120.400 -0.108 0.000 2.264 58 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 58 D C 0.696 176.770 176.300 -0.377 0.000 0.966 58 D CA 0.965 54.804 54.000 -0.268 0.000 0.864 58 D CB -0.231 40.323 40.800 -0.411 0.000 0.933 58 D HN 0.639 nan 8.370 nan 0.000 0.499 59 Y N -0.246 120.045 120.300 -0.015 0.000 2.485 59 Y HA 0.121 4.671 4.550 -0.000 0.000 0.260 59 Y C 0.671 176.600 175.900 0.048 0.000 1.173 59 Y CA -0.444 57.675 58.100 0.032 0.000 1.252 59 Y CB 0.053 38.522 38.460 0.015 0.000 1.123 59 Y HN -0.208 nan 8.280 nan 0.000 0.524 60 N N 0.768 119.520 118.700 0.087 0.000 2.741 60 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 60 N C -0.785 174.711 175.510 -0.022 0.000 1.115 60 N CA 0.344 53.438 53.050 0.074 0.000 0.724 60 N CB -1.460 37.121 38.487 0.156 0.000 1.090 60 N HN 0.389 nan 8.380 nan 0.000 0.558 61 I N 1.069 121.501 120.570 -0.230 0.000 2.452 61 I HA 0.032 4.202 4.170 -0.000 0.000 0.287 61 I C 0.976 176.978 176.117 -0.192 0.000 1.079 61 I CA 0.285 61.308 61.300 -0.462 0.000 1.387 61 I CB 0.546 38.190 38.000 -0.593 0.000 1.404 61 I HN 0.171 nan 8.210 nan 0.000 0.522 62 Q N 5.902 125.632 119.800 -0.117 0.000 2.572 62 Q HA 0.365 4.705 4.340 -0.000 0.000 0.284 62 Q C -0.565 175.402 176.000 -0.055 0.000 1.091 62 Q CA -1.249 54.523 55.803 -0.051 0.000 0.840 62 Q CB 1.827 30.569 28.738 0.006 0.000 1.433 62 Q HN 0.478 nan 8.270 nan 0.000 0.471 63 K N 0.605 120.980 120.400 -0.042 0.000 2.524 63 K HA -0.118 4.202 4.320 -0.000 0.000 0.279 63 K C -0.548 176.039 176.600 -0.022 0.000 0.993 63 K CA 0.622 56.876 56.287 -0.055 0.000 1.030 63 K CB 0.298 32.779 32.500 -0.033 0.000 0.891 63 K HN 0.688 nan 8.250 nan 0.000 0.488 64 E N 0.235 120.383 120.200 -0.086 0.000 2.971 64 E HA -0.174 4.176 4.350 -0.000 0.000 0.278 64 E C -0.939 175.768 176.600 0.178 0.000 1.009 64 E CA 1.140 57.566 56.400 0.044 0.000 0.862 64 E CB -1.217 28.628 29.700 0.240 0.000 1.436 64 E HN 0.675 nan 8.360 nan 0.000 0.434 65 S N 0.099 115.839 115.700 0.068 0.000 2.572 65 S HA 0.308 4.778 4.470 -0.000 0.000 0.279 65 S C 0.253 174.993 174.600 0.233 0.000 1.341 65 S CA 0.022 58.321 58.200 0.166 0.000 1.043 65 S CB 1.172 64.367 63.200 -0.008 0.000 0.887 65 S HN 0.178 nan 8.310 nan 0.000 0.516 66 T N 3.818 118.592 114.554 0.367 0.000 2.786 66 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 66 T C -0.717 174.208 174.700 0.374 0.000 0.992 66 T CA -0.509 61.788 62.100 0.328 0.000 0.954 66 T CB 0.558 69.580 68.868 0.258 0.000 0.934 66 T HN 0.159 nan 8.240 nan 0.000 0.440 67 L N 2.657 124.032 121.223 0.253 0.000 2.331 67 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 67 L C -0.112 176.845 176.870 0.146 0.000 1.015 67 L CA -0.714 54.293 54.840 0.277 0.000 0.807 67 L CB 0.997 43.141 42.059 0.142 0.000 1.293 67 L HN 0.621 nan 8.230 nan 0.000 0.451 68 H N -0.132 118.993 119.070 0.092 0.000 2.622 68 H HA 0.706 5.262 4.556 0.000 0.000 0.363 68 H C -1.232 174.116 175.328 0.033 0.000 1.151 68 H CA -0.593 55.486 56.048 0.053 0.000 1.184 68 H CB 1.963 31.745 29.762 0.033 0.000 1.643 68 H HN 0.361 nan 8.280 nan 0.000 0.531 69 L N 3.000 124.292 121.223 0.115 0.000 2.333 69 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 69 L C -1.446 175.464 176.870 0.068 0.000 1.004 69 L CA -0.564 54.315 54.840 0.066 0.000 0.820 69 L CB 1.218 43.295 42.059 0.031 0.000 1.247 69 L HN 0.432 nan 8.230 nan 0.000 0.416 70 V N 6.190 126.133 119.914 0.048 0.000 2.459 70 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 70 V C -0.132 175.976 176.094 0.023 0.000 1.029 70 V CA -0.610 61.712 62.300 0.036 0.000 0.874 70 V CB 1.726 33.566 31.823 0.028 0.000 0.985 70 V HN 0.606 nan 8.190 nan 0.000 0.438 71 L N 5.194 126.428 121.223 0.019 0.000 2.278 71 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 71 L C 0.734 177.611 176.870 0.011 0.000 1.072 71 L CA 0.024 54.872 54.840 0.013 0.000 0.819 71 L CB 0.396 42.462 42.059 0.012 0.000 1.176 71 L HN 0.535 nan 8.230 nan 0.000 0.435 72 R N 3.247 123.752 120.500 0.009 0.000 2.623 72 R HA 0.386 4.726 4.340 -0.000 0.000 0.271 72 R C -0.791 175.513 176.300 0.007 0.000 1.043 72 R CA -0.093 56.011 56.100 0.007 0.000 1.083 72 R CB 0.464 30.768 30.300 0.007 0.000 0.974 72 R HN 0.542 nan 8.270 nan 0.000 0.436 73 L N 2.457 123.684 121.223 0.006 0.000 2.330 73 L HA 0.830 5.170 4.340 -0.000 0.000 0.271 73 L C 0.480 177.352 176.870 0.005 0.000 1.013 73 L CA -0.702 54.141 54.840 0.005 0.000 0.816 73 L CB 1.706 43.768 42.059 0.005 0.000 1.287 73 L HN 0.877 nan 8.230 nan 0.000 0.435 74 R N 0.000 120.503 120.500 0.004 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 nan 56.100 nan 0.000 0.000 74 R CB 0.000 nan 30.300 nan 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000