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 2xiu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNCPLEDI FQWQP 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 0.000 176.411 176.300 0.186 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.695 32.600 0.158 0.000 1.302 2 I N 2.892 123.579 120.570 0.196 0.000 2.330 2 I HA 0.484 4.652 4.170 -0.003 0.000 0.289 2 I C -0.555 175.659 176.117 0.161 0.000 1.001 2 I CA -0.949 60.487 61.300 0.226 0.000 1.193 2 I CB 1.617 39.769 38.000 0.252 0.000 1.345 2 I HN 0.203 nan 8.210 nan 0.000 0.461 3 I N 6.419 127.065 120.570 0.126 0.000 2.472 3 I HA 0.211 4.379 4.170 -0.003 0.000 0.290 3 I C 0.027 176.187 176.117 0.072 0.000 1.016 3 I CA -0.046 61.297 61.300 0.072 0.000 1.348 3 I CB 0.796 38.813 38.000 0.029 0.000 1.417 3 I HN 0.664 nan 8.210 nan 0.000 0.521 4 N N 3.083 121.788 118.700 0.009 0.000 2.284 4 N HA 0.389 5.127 4.740 -0.003 0.000 0.289 4 N C -0.949 174.477 175.510 -0.140 0.000 1.179 4 N CA -0.841 52.138 53.050 -0.119 0.000 0.774 4 N CB 1.223 39.584 38.487 -0.210 0.000 1.548 4 N HN 0.369 nan 8.380 nan 0.000 0.473 5 N N 1.080 119.651 118.700 -0.215 0.000 2.282 5 N HA 0.075 4.813 4.740 -0.003 0.000 0.240 5 N C 0.581 175.987 175.510 -0.174 0.000 1.182 5 N CA -0.187 52.772 53.050 -0.153 0.000 0.874 5 N CB 0.277 38.693 38.487 -0.118 0.000 1.126 5 N HN 0.512 nan 8.380 nan 0.000 0.516 6 L N 1.679 122.761 121.223 -0.235 0.000 2.012 6 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 6 L C 2.236 179.051 176.870 -0.091 0.000 1.073 6 L CA 1.983 56.712 54.840 -0.185 0.000 0.748 6 L CB -0.381 41.571 42.059 -0.178 0.000 0.891 6 L HN 0.028 nan 8.230 nan 0.000 0.431 7 K N -1.065 119.292 120.400 -0.072 0.000 2.026 7 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 7 K C 2.183 178.758 176.600 -0.042 0.000 1.048 7 K CA 1.769 58.029 56.287 -0.044 0.000 0.929 7 K CB -0.352 32.126 32.500 -0.037 0.000 0.713 7 K HN 0.294 nan 8.250 nan 0.000 0.439 8 L N 1.438 122.632 121.223 -0.049 0.000 2.012 8 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 8 L C 1.985 178.832 176.870 -0.038 0.000 1.073 8 L CA 1.631 56.447 54.840 -0.041 0.000 0.748 8 L CB -0.242 41.791 42.059 -0.044 0.000 0.891 8 L HN 0.267 nan 8.230 nan 0.000 0.431 9 I N -1.271 119.270 120.570 -0.049 0.000 2.286 9 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 9 I C 2.681 178.781 176.117 -0.028 0.000 1.104 9 I CA 1.084 62.359 61.300 -0.041 0.000 1.397 9 I CB -0.373 37.594 38.000 -0.055 0.000 1.072 9 I HN 0.254 nan 8.210 nan 0.000 0.417 10 R N 1.321 121.804 120.500 -0.027 0.000 2.083 10 R HA -0.213 4.125 4.340 -0.003 0.000 0.237 10 R C 2.090 178.383 176.300 -0.012 0.000 1.137 10 R CA 1.867 57.959 56.100 -0.013 0.000 0.951 10 R CB -0.128 30.167 30.300 -0.009 0.000 0.851 10 R HN 0.404 nan 8.270 nan 0.000 0.434 11 E N 0.066 120.257 120.200 -0.016 0.000 2.106 11 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 11 E C 1.967 178.559 176.600 -0.013 0.000 0.984 11 E CA 1.073 57.465 56.400 -0.013 0.000 0.806 11 E CB 0.002 29.693 29.700 -0.015 0.000 0.750 11 E HN 0.280 nan 8.360 nan 0.000 0.458 12 K N 1.699 122.090 120.400 -0.016 0.000 2.063 12 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 12 K C 1.612 178.205 176.600 -0.011 0.000 1.048 12 K CA 1.355 57.634 56.287 -0.014 0.000 0.928 12 K CB 0.123 32.613 32.500 -0.016 0.000 0.713 12 K HN -0.109 nan 8.250 nan 0.000 0.442 13 K N 0.645 121.039 120.400 -0.010 0.000 2.525 13 K HA 0.018 4.336 4.320 -0.003 0.000 0.192 13 K C -0.438 176.159 176.600 -0.005 0.000 1.029 13 K CA 0.315 56.597 56.287 -0.007 0.000 1.029 13 K CB 0.171 32.668 32.500 -0.005 0.000 0.814 13 K HN 0.099 nan 8.250 nan 0.000 0.503 14 K N 0.939 121.335 120.400 -0.006 0.000 3.257 14 K HA -0.183 4.135 4.320 -0.003 0.000 0.270 14 K C -0.894 175.704 176.600 -0.003 0.000 0.984 14 K CA 0.449 56.734 56.287 -0.004 0.000 0.739 14 K CB -1.576 30.922 32.500 -0.004 0.000 1.351 14 K HN 0.230 nan 8.250 nan 0.000 0.463 15 I N 1.011 121.580 120.570 -0.002 0.000 2.433 15 I HA 0.154 4.322 4.170 -0.003 0.000 0.292 15 I C 0.875 176.991 176.117 -0.001 0.000 1.001 15 I CA -0.688 60.612 61.300 0.000 0.000 1.119 15 I CB 1.871 39.875 38.000 0.006 0.000 1.289 15 I HN 0.248 nan 8.210 nan 0.000 0.438 16 S N 4.113 119.811 115.700 -0.003 0.000 2.669 16 S HA 0.254 4.722 4.470 -0.003 0.000 0.270 16 S C 0.712 175.312 174.600 -0.001 0.000 1.225 16 S CA -0.655 57.543 58.200 -0.002 0.000 0.991 16 S CB 1.237 64.435 63.200 -0.003 0.000 0.987 16 S HN 0.670 nan 8.310 nan 0.000 0.552 17 Q N 0.707 120.508 119.800 0.002 0.000 2.135 17 Q HA -0.137 4.201 4.340 -0.003 0.000 0.204 17 Q C 2.521 178.523 176.000 0.002 0.000 0.981 17 Q CA 1.751 57.558 55.803 0.006 0.000 0.856 17 Q CB -0.485 28.259 28.738 0.010 0.000 0.902 17 Q HN 0.939 nan 8.270 nan 0.000 0.425 18 S N 1.083 116.782 115.700 -0.002 0.000 2.351 18 S HA -0.292 4.176 4.470 -0.003 0.000 0.220 18 S C 1.918 176.508 174.600 -0.018 0.000 1.035 18 S CA 1.492 59.688 58.200 -0.007 0.000 1.031 18 S CB -0.570 62.626 63.200 -0.006 0.000 0.928 18 S HN 0.482 nan 8.310 nan 0.000 0.433 19 E N 0.885 121.072 120.200 -0.021 0.000 2.070 19 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 19 E C 2.110 178.675 176.600 -0.058 0.000 1.004 19 E CA 1.388 57.766 56.400 -0.036 0.000 0.805 19 E CB -0.296 29.387 29.700 -0.027 0.000 0.744 19 E HN 0.443 nan 8.360 nan 0.000 0.451 20 L N 0.967 122.169 121.223 -0.036 0.000 2.046 20 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 20 L C 2.347 179.185 176.870 -0.054 0.000 1.077 20 L CA 2.283 57.099 54.840 -0.040 0.000 0.747 20 L CB -0.898 41.167 42.059 0.010 0.000 0.896 20 L HN 0.229 nan 8.230 nan 0.000 0.432 21 A N -0.552 122.253 122.820 -0.024 0.000 1.940 21 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 21 A C 2.438 179.994 177.584 -0.047 0.000 1.176 21 A CA 1.888 53.915 52.037 -0.017 0.000 0.631 21 A CB -1.139 17.862 19.000 0.003 0.000 0.814 21 A HN 0.584 nan 8.150 nan 0.000 0.446 22 A N -0.395 122.388 122.820 -0.063 0.000 1.930 22 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 22 A C 2.132 179.638 177.584 -0.129 0.000 1.175 22 A CA 1.358 53.352 52.037 -0.072 0.000 0.627 22 A CB -0.542 18.423 19.000 -0.057 0.000 0.815 22 A HN 0.469 nan 8.150 nan 0.000 0.443 23 L N -0.794 120.291 121.223 -0.230 0.000 2.083 23 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 23 L C 2.239 178.851 176.870 -0.430 0.000 1.083 23 L CA 0.965 55.515 54.840 -0.483 0.000 0.752 23 L CB -0.377 41.142 42.059 -0.901 0.000 0.899 23 L HN 0.351 nan 8.230 nan 0.000 0.433 24 L N -0.909 120.177 121.223 -0.227 0.000 2.492 24 L HA -0.005 4.333 4.340 -0.003 0.000 0.223 24 L C 0.439 177.305 176.870 -0.005 0.000 1.132 24 L CA 0.122 54.938 54.840 -0.041 0.000 0.850 24 L CB -0.230 41.846 42.059 0.029 0.000 0.966 24 L HN 0.249 nan 8.230 nan 0.000 0.454 25 E N 0.173 120.354 120.200 -0.032 0.000 2.320 25 E HA -0.186 4.162 4.350 -0.003 0.000 0.234 25 E C -0.437 176.164 176.600 0.002 0.000 1.183 25 E CA 0.399 56.792 56.400 -0.012 0.000 0.713 25 E CB -1.610 28.089 29.700 -0.002 0.000 1.226 25 E HN 0.412 nan 8.360 nan 0.000 0.382 26 V N -3.726 116.192 119.914 0.007 0.000 3.074 26 V HA 0.691 4.809 4.120 -0.003 0.000 0.314 26 V C 0.425 176.530 176.094 0.018 0.000 1.117 26 V CA -0.621 61.690 62.300 0.018 0.000 1.014 26 V CB 2.132 33.977 31.823 0.037 0.000 1.057 26 V HN 0.111 nan 8.190 nan 0.000 0.438 27 S N 0.416 116.130 115.700 0.023 0.000 2.568 27 S HA 0.176 4.644 4.470 -0.003 0.000 0.282 27 S C 1.204 175.827 174.600 0.039 0.000 1.338 27 S CA 0.341 58.557 58.200 0.027 0.000 1.045 27 S CB 0.331 63.549 63.200 0.030 0.000 0.873 27 S HN 0.963 nan 8.310 nan 0.000 0.516 28 R N 2.470 122.988 120.500 0.030 0.000 2.105 28 R HA -0.131 4.207 4.340 -0.003 0.000 0.239 28 R C 2.079 178.408 176.300 0.050 0.000 1.135 28 R CA 1.925 58.045 56.100 0.033 0.000 0.967 28 R CB -0.275 30.037 30.300 0.021 0.000 0.861 28 R HN 0.786 nan 8.270 nan 0.000 0.442 29 Q N -0.925 118.910 119.800 0.057 0.000 2.181 29 Q HA -0.141 4.197 4.340 -0.003 0.000 0.205 29 Q C 1.814 177.897 176.000 0.138 0.000 0.980 29 Q CA 2.042 57.894 55.803 0.081 0.000 0.862 29 Q CB 0.004 28.788 28.738 0.077 0.000 0.905 29 Q HN 0.379 nan 8.270 nan 0.000 0.429 30 T N 1.085 115.724 114.554 0.142 0.000 2.857 30 T HA -0.043 4.305 4.350 -0.003 0.000 0.266 30 T C 1.829 176.656 174.700 0.210 0.000 1.048 30 T CA 0.517 62.755 62.100 0.229 0.000 1.139 30 T CB 0.044 68.996 68.868 0.140 0.000 0.874 30 T HN 0.136 nan 8.240 nan 0.000 0.455 31 I N 2.225 122.870 120.570 0.126 0.000 2.226 31 I HA -0.132 4.036 4.170 -0.003 0.000 0.245 31 I C 2.371 178.526 176.117 0.064 0.000 1.100 31 I CA 1.309 62.668 61.300 0.099 0.000 1.374 31 I CB -1.261 36.780 38.000 0.069 0.000 1.057 31 I HN 0.254 nan 8.210 nan 0.000 0.413 32 N N 1.190 119.920 118.700 0.049 0.000 2.120 32 N HA -0.133 4.605 4.740 -0.003 0.000 0.188 32 N C 1.995 177.482 175.510 -0.039 0.000 1.024 32 N CA 1.724 54.781 53.050 0.012 0.000 0.852 32 N CB -0.391 38.107 38.487 0.018 0.000 1.003 32 N HN 0.317 nan 8.380 nan 0.000 0.424 33 G N 0.454 109.226 108.800 -0.048 0.000 2.418 33 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.217 33 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.217 33 G C 1.572 176.178 174.900 -0.491 0.000 1.158 33 G CA 0.869 45.762 45.100 -0.346 0.000 0.771 33 G HN 0.365 nan 8.290 nan 0.000 0.545 34 I N 0.471 120.920 120.570 -0.202 0.000 2.179 34 I HA -0.146 4.022 4.170 -0.003 0.000 0.242 34 I C 2.728 178.827 176.117 -0.029 0.000 1.088 34 I CA 1.219 62.488 61.300 -0.051 0.000 1.357 34 I CB -0.283 37.818 38.000 0.168 0.000 1.051 34 I HN 0.225 nan 8.210 nan 0.000 0.409 35 E N 0.903 121.088 120.200 -0.026 0.000 2.160 35 E HA -0.221 4.127 4.350 -0.003 0.000 0.195 35 E C 1.556 178.125 176.600 -0.052 0.000 0.991 35 E CA 1.035 57.415 56.400 -0.034 0.000 0.810 35 E CB -0.026 29.658 29.700 -0.026 0.000 0.742 35 E HN 0.478 nan 8.360 nan 0.000 0.466 36 K N 0.147 120.498 120.400 -0.082 0.000 2.410 36 K HA 0.096 4.414 4.320 -0.003 0.000 0.200 36 K C -0.303 176.239 176.600 -0.095 0.000 1.023 36 K CA 0.072 56.310 56.287 -0.081 0.000 1.149 36 K CB 0.154 32.605 32.500 -0.082 0.000 0.859 36 K HN 0.132 nan 8.250 nan 0.000 0.514 37 N N 0.612 119.251 118.700 -0.102 0.000 2.776 37 N HA -0.201 4.537 4.740 -0.003 0.000 0.250 37 N C 0.194 175.633 175.510 -0.118 0.000 1.112 37 N CA 0.536 53.544 53.050 -0.070 0.000 0.733 37 N CB -0.765 37.707 38.487 -0.025 0.000 1.097 37 N HN 0.218 nan 8.380 nan 0.000 0.558 38 K N -0.481 119.747 120.400 -0.286 0.000 2.243 38 K HA 0.007 4.325 4.320 -0.003 0.000 0.201 38 K C 0.109 176.610 176.600 -0.166 0.000 1.051 38 K CA 1.207 57.325 56.287 -0.283 0.000 0.970 38 K CB 0.122 32.358 32.500 -0.440 0.000 0.755 38 K HN 0.569 nan 8.250 nan 0.000 0.465 39 Y N -1.974 118.355 120.300 0.049 0.000 2.713 39 Y HA 0.326 4.873 4.550 -0.005 0.000 0.335 39 Y C -1.457 174.475 175.900 0.053 0.000 1.222 39 Y CA -1.637 56.487 58.100 0.041 0.000 1.061 39 Y CB 0.593 39.069 38.460 0.027 0.000 1.314 39 Y HN -0.241 nan 8.280 nan 0.000 0.453 40 N N 2.766 121.619 118.700 0.255 0.000 2.473 40 N HA 0.546 5.284 4.740 -0.003 0.000 0.291 40 N C -2.710 172.866 175.510 0.110 0.000 1.083 40 N CA -1.673 51.458 53.050 0.134 0.000 0.951 40 N CB 1.109 39.622 38.487 0.044 0.000 1.164 40 N HN 0.452 nan 8.380 nan 0.000 0.480 41 P HA 0.064 nan 4.420 nan 0.000 0.274 41 P C -0.366 176.882 177.300 -0.086 0.000 1.246 41 P CA -0.458 62.630 63.100 -0.018 0.000 0.795 41 P CB 0.655 32.321 31.700 -0.055 0.000 1.006 42 S N 0.642 116.305 115.700 -0.061 0.000 2.587 42 S HA -0.034 4.433 4.470 -0.003 0.000 0.260 42 S C 1.321 175.859 174.600 -0.105 0.000 1.353 42 S CA -0.514 57.642 58.200 -0.074 0.000 0.995 42 S CB -0.112 63.057 63.200 -0.050 0.000 0.912 42 S HN 0.432 nan 8.310 nan 0.000 0.568 43 L N 0.942 122.107 121.223 -0.097 0.000 2.042 43 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 43 L C 2.819 179.649 176.870 -0.067 0.000 1.076 43 L CA 2.314 57.095 54.840 -0.099 0.000 0.749 43 L CB -1.245 40.767 42.059 -0.078 0.000 0.893 43 L HN 0.994 nan 8.230 nan 0.000 0.432 44 Q N -1.211 118.561 119.800 -0.046 0.000 2.084 44 Q HA -0.238 4.100 4.340 -0.003 0.000 0.202 44 Q C 2.233 178.231 176.000 -0.003 0.000 0.978 44 Q CA 2.011 57.799 55.803 -0.025 0.000 0.844 44 Q CB -0.292 28.433 28.738 -0.023 0.000 0.898 44 Q HN 0.511 nan 8.270 nan 0.000 0.426 45 L N 0.533 121.755 121.223 -0.001 0.000 2.046 45 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 45 L C 2.185 179.087 176.870 0.053 0.000 1.077 45 L CA 2.254 57.116 54.840 0.036 0.000 0.747 45 L CB -1.020 41.058 42.059 0.031 0.000 0.896 45 L HN 0.267 nan 8.230 nan 0.000 0.432 46 A N -0.544 122.254 122.820 -0.036 0.000 1.908 46 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 46 A C 2.284 179.932 177.584 0.106 0.000 1.181 46 A CA 2.053 54.063 52.037 -0.045 0.000 0.627 46 A CB -0.932 17.855 19.000 -0.355 0.000 0.818 46 A HN 0.508 nan 8.150 nan 0.000 0.445 47 L N -0.863 120.391 121.223 0.053 0.000 2.083 47 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 47 L C 2.558 179.494 176.870 0.112 0.000 1.083 47 L CA 1.598 56.482 54.840 0.074 0.000 0.752 47 L CB -0.353 41.719 42.059 0.022 0.000 0.899 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 K N 0.052 120.522 120.400 0.117 0.000 2.103 48 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 48 K C 2.072 178.863 176.600 0.317 0.000 1.052 48 K CA 1.101 57.498 56.287 0.183 0.000 0.945 48 K CB -0.094 32.523 32.500 0.195 0.000 0.722 48 K HN 0.239 nan 8.250 nan 0.000 0.443 49 I N 1.158 121.895 120.570 0.279 0.000 2.179 49 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 49 I C 2.513 178.778 176.117 0.247 0.000 1.088 49 I CA 1.170 62.645 61.300 0.292 0.000 1.357 49 I CB -0.360 37.832 38.000 0.320 0.000 1.051 49 I HN 0.140 nan 8.210 nan 0.000 0.409 50 A N 0.028 122.985 122.820 0.227 0.000 1.902 50 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 50 A C 2.295 179.945 177.584 0.111 0.000 1.181 50 A CA 1.577 53.709 52.037 0.158 0.000 0.623 50 A CB -1.075 18.022 19.000 0.161 0.000 0.818 50 A HN 0.549 nan 8.150 nan 0.000 0.443 51 Y N -1.086 119.201 120.300 -0.022 0.000 2.128 51 Y HA -0.289 4.259 4.550 -0.003 0.000 0.284 51 Y C 2.126 177.918 175.900 -0.181 0.000 1.154 51 Y CA 2.221 60.228 58.100 -0.156 0.000 1.149 51 Y CB -0.376 37.904 38.460 -0.301 0.000 0.976 51 Y HN 0.383 nan 8.280 nan 0.000 0.505 52 Y N -0.537 119.814 120.300 0.086 0.000 2.457 52 Y HA -0.051 4.501 4.550 0.003 0.000 0.292 52 Y C 1.872 177.743 175.900 -0.047 0.000 1.125 52 Y CA 0.573 58.668 58.100 -0.009 0.000 1.254 52 Y CB 0.084 38.612 38.460 0.113 0.000 1.012 52 Y HN 0.122 nan 8.280 nan 0.000 0.555 53 L N -0.218 121.064 121.223 0.097 0.000 2.567 53 L HA 0.007 4.345 4.340 -0.003 0.000 0.225 53 L C 0.151 177.010 176.870 -0.019 0.000 1.119 53 L CA 0.206 55.068 54.840 0.038 0.000 0.871 53 L CB -0.208 41.876 42.059 0.043 0.000 1.036 53 L HN 0.282 nan 8.230 nan 0.000 0.459 54 N N 0.589 119.247 118.700 -0.070 0.000 2.738 54 N HA -0.187 4.551 4.740 -0.003 0.000 0.249 54 N C -0.439 175.046 175.510 -0.043 0.000 1.047 54 N CA 1.098 54.092 53.050 -0.094 0.000 0.707 54 N CB -1.592 36.835 38.487 -0.101 0.000 0.937 54 N HN 0.505 nan 8.380 nan 0.000 0.545 55 C N -1.680 117.610 119.300 -0.016 0.000 2.985 55 C HA 0.624 5.082 4.460 -0.003 0.000 0.314 55 C C -2.575 172.427 174.990 0.020 0.000 1.215 55 C CA -1.577 57.439 59.018 -0.003 0.000 1.414 55 C CB 1.672 29.408 27.740 -0.008 0.000 1.842 55 C HN 0.065 nan 8.230 nan 0.000 0.477 56 P HA 0.042 nan 4.420 nan 0.000 0.264 56 P C 0.992 178.333 177.300 0.069 0.000 1.179 56 P CA 0.229 63.356 63.100 0.044 0.000 0.763 56 P CB 0.404 32.126 31.700 0.037 0.000 0.806 57 L N 2.920 124.204 121.223 0.101 0.000 2.042 57 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 57 L C 1.733 178.706 176.870 0.172 0.000 1.076 57 L CA 1.800 56.742 54.840 0.169 0.000 0.749 57 L CB -0.296 41.868 42.059 0.176 0.000 0.893 57 L HN 0.386 nan 8.230 nan 0.000 0.432 58 E N -0.434 119.840 120.200 0.124 0.000 2.478 58 E HA -0.174 4.174 4.350 -0.003 0.000 0.198 58 E C 1.203 177.848 176.600 0.076 0.000 1.046 58 E CA 0.577 57.049 56.400 0.121 0.000 0.870 58 E CB 0.029 29.790 29.700 0.102 0.000 0.818 58 E HN 0.549 nan 8.360 nan 0.000 0.527 59 D N -0.041 120.385 120.400 0.044 0.000 2.234 59 D HA -0.030 4.608 4.640 -0.003 0.000 0.205 59 D C 1.589 177.860 176.300 -0.048 0.000 0.962 59 D CA 0.799 54.800 54.000 0.003 0.000 0.855 59 D CB 0.269 41.066 40.800 -0.004 0.000 0.951 59 D HN 0.254 nan 8.370 nan 0.000 0.500 60 I N -1.496 119.027 120.570 -0.078 0.000 3.039 60 I HA 0.039 4.207 4.170 -0.003 0.000 0.270 60 I C -0.029 175.780 176.117 -0.513 0.000 1.150 60 I CA 0.309 61.419 61.300 -0.317 0.000 1.448 60 I CB 0.414 38.183 38.000 -0.385 0.000 1.197 60 I HN -0.240 nan 8.210 nan 0.000 0.450 61 F N 1.760 121.741 119.950 0.051 0.000 2.477 61 F HA 0.465 4.990 4.527 -0.003 0.000 0.335 61 F C -0.396 175.454 175.800 0.083 0.000 1.130 61 F CA -0.676 57.362 58.000 0.064 0.000 0.948 61 F CB 1.340 40.380 39.000 0.067 0.000 1.154 61 F HN -0.102 nan 8.300 nan 0.000 0.439 62 Q N 2.830 122.772 119.800 0.237 0.000 2.340 62 Q HA 0.392 4.730 4.340 -0.003 0.000 0.268 62 Q C -1.695 174.454 176.000 0.248 0.000 1.031 62 Q CA -0.915 55.005 55.803 0.195 0.000 0.804 62 Q CB 3.048 31.844 28.738 0.096 0.000 1.286 62 Q HN 0.751 nan 8.270 nan 0.000 0.448 63 W N 2.098 123.438 121.300 0.066 0.000 2.736 63 W HA 0.498 5.155 4.660 -0.005 0.000 0.335 63 W C -1.320 175.219 176.519 0.034 0.000 1.059 63 W CA -0.310 57.064 57.345 0.049 0.000 1.226 63 W CB 2.040 31.526 29.460 0.043 0.000 1.416 63 W HN 0.545 nan 8.180 nan 0.000 0.505 64 Q N 5.590 124.820 119.800 -0.950 0.000 2.345 64 Q HA 0.493 4.831 4.340 -0.003 0.000 0.275 64 Q C -2.204 172.864 176.000 -1.553 0.000 1.063 64 Q CA -1.759 53.438 55.803 -1.009 0.000 0.819 64 Q CB 2.731 31.206 28.738 -0.439 0.000 1.356 64 Q HN 0.263 nan 8.270 nan 0.000 0.418 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 62.720 63.100 -0.633 0.000 0.000 65 P CB 0.000 31.570 31.700 -0.217 0.000 0.000