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 3ifk_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAF 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.021 176.000 0.035 0.000 1.003 3 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 4 L N 0.125 121.373 121.223 0.043 0.000 1.937 4 L HA 0.048 4.387 4.340 -0.002 0.000 0.213 4 L C 0.713 177.621 176.870 0.064 0.000 1.077 4 L CA 2.767 57.649 54.840 0.070 0.000 0.758 4 L CB -0.517 41.591 42.059 0.082 0.000 0.888 4 L HN 0.383 nan 8.230 nan 0.000 0.433 5 T N -4.135 110.449 114.554 0.050 0.000 3.055 5 T HA 0.204 4.553 4.350 -0.002 0.000 0.121 5 T C 0.012 174.728 174.700 0.026 0.000 0.712 5 T CA 0.223 62.344 62.100 0.036 0.000 0.799 5 T CB 0.383 69.284 68.868 0.056 0.000 1.605 5 T HN 0.199 nan 8.240 nan 0.000 0.282 6 E N 0.221 120.442 120.200 0.035 0.000 3.757 6 E HA -0.173 4.176 4.350 -0.002 0.000 0.164 6 E C 1.036 177.642 176.600 0.011 0.000 0.995 6 E CA 1.722 58.138 56.400 0.026 0.000 2.682 6 E CB -1.442 28.266 29.700 0.014 0.000 1.558 6 E HN 0.464 nan 8.360 nan 0.000 0.589 7 E N 0.423 120.615 120.200 -0.013 0.000 2.072 7 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 7 E C 1.938 178.480 176.600 -0.098 0.000 0.982 7 E CA 1.388 57.763 56.400 -0.041 0.000 0.803 7 E CB -0.067 29.609 29.700 -0.041 0.000 0.755 7 E HN 0.363 nan 8.360 nan 0.000 0.453 8 Q N 0.333 120.053 119.800 -0.133 0.000 2.061 8 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 8 Q C 2.200 178.002 176.000 -0.331 0.000 0.984 8 Q CA 1.916 57.514 55.803 -0.341 0.000 0.846 8 Q CB -0.091 28.527 28.738 -0.200 0.000 0.902 8 Q HN 0.379 nan 8.270 nan 0.000 0.421 9 I N 0.019 120.607 120.570 0.029 0.000 2.179 9 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 9 I C 2.333 178.586 176.117 0.227 0.000 1.088 9 I CA 0.927 62.400 61.300 0.287 0.000 1.357 9 I CB -0.443 37.717 38.000 0.267 0.000 1.051 9 I HN 0.204 nan 8.210 nan 0.000 0.409 10 A N 0.539 123.396 122.820 0.061 0.000 1.908 10 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 10 A C 2.200 179.787 177.584 0.005 0.000 1.181 10 A CA 1.919 53.960 52.037 0.008 0.000 0.627 10 A CB -0.623 18.367 19.000 -0.017 0.000 0.818 10 A HN 0.462 nan 8.150 nan 0.000 0.445 11 E N -1.212 118.947 120.200 -0.069 0.000 2.150 11 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 11 E C 1.608 178.255 176.600 0.079 0.000 0.985 11 E CA 0.909 57.266 56.400 -0.072 0.000 0.814 11 E CB -0.258 29.310 29.700 -0.220 0.000 0.752 11 E HN 0.781 nan 8.360 nan 0.000 0.466 12 F N 0.858 120.980 119.950 0.287 0.000 2.234 12 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 12 F C 2.403 178.572 175.800 0.616 0.000 1.087 12 F CA 0.475 58.781 58.000 0.510 0.000 1.340 12 F CB 0.149 39.462 39.000 0.522 0.000 1.031 12 F HN -0.087 nan 8.300 nan 0.000 0.500 13 K N 1.088 121.751 120.400 0.439 0.000 2.103 13 K HA -0.172 4.147 4.320 -0.002 0.000 0.204 13 K C 1.810 178.431 176.600 0.035 0.000 1.052 13 K CA 1.378 57.580 56.287 -0.141 0.000 0.945 13 K CB -0.313 31.837 32.500 -0.584 0.000 0.722 13 K HN 0.238 nan 8.250 nan 0.000 0.443 14 E N -0.469 119.784 120.200 0.088 0.000 2.077 14 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 14 E C 1.713 178.414 176.600 0.168 0.000 0.989 14 E CA 1.121 57.575 56.400 0.089 0.000 0.800 14 E CB -0.190 29.550 29.700 0.066 0.000 0.746 14 E HN 0.388 nan 8.360 nan 0.000 0.452 15 A N 0.613 123.613 122.820 0.299 0.000 1.902 15 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 15 A C 2.011 179.786 177.584 0.318 0.000 1.181 15 A CA 1.240 53.518 52.037 0.402 0.000 0.623 15 A CB -0.959 18.423 19.000 0.637 0.000 0.818 15 A HN 0.529 nan 8.150 nan 0.000 0.443 16 F N 1.548 121.443 119.950 -0.092 0.000 2.091 16 F HA -0.246 4.282 4.527 0.003 0.000 0.299 16 F C 2.488 178.189 175.800 -0.165 0.000 1.103 16 F CA 2.142 59.758 58.000 -0.639 0.000 1.228 16 F CB -0.193 38.503 39.000 -0.507 0.000 0.984 16 F HN 0.211 nan 8.300 nan 0.000 0.477 17 S N 0.485 116.190 115.700 0.008 0.000 2.442 17 S HA -0.145 4.324 4.470 -0.002 0.000 0.236 17 S C 1.748 176.303 174.600 -0.075 0.000 1.007 17 S CA 0.879 59.055 58.200 -0.040 0.000 0.965 17 S CB -0.383 62.832 63.200 0.024 0.000 0.773 17 S HN 0.203 nan 8.310 nan 0.000 0.504 18 L N 0.022 121.240 121.223 -0.009 0.000 2.141 18 L HA 0.098 4.437 4.340 -0.002 0.000 0.209 18 L C 1.644 178.361 176.870 -0.256 0.000 1.094 18 L CA 1.493 56.286 54.840 -0.078 0.000 0.763 18 L CB -1.174 40.884 42.059 -0.001 0.000 0.908 18 L HN 0.313 nan 8.230 nan 0.000 0.437 19 F N -0.996 118.801 119.950 -0.255 0.000 2.317 19 F HA 0.033 4.560 4.527 -0.000 0.000 0.290 19 F C 1.187 176.780 175.800 -0.344 0.000 1.075 19 F CA 0.064 57.901 58.000 -0.271 0.000 1.380 19 F CB 0.015 38.832 39.000 -0.304 0.000 1.093 19 F HN -0.035 nan 8.300 nan 0.000 0.524 20 D N 0.863 121.047 120.400 -0.360 0.000 2.608 20 D HA 0.028 4.667 4.640 -0.002 0.000 0.224 20 D C 1.160 177.364 176.300 -0.160 0.000 1.123 20 D CA 0.228 54.027 54.000 -0.334 0.000 1.030 20 D CB 0.044 40.504 40.800 -0.566 0.000 1.093 20 D HN -0.018 nan 8.370 nan 0.000 0.497 21 K N 0.956 121.283 120.400 -0.121 0.000 2.097 21 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 21 K C 1.056 177.624 176.600 -0.053 0.000 1.050 21 K CA 0.983 57.218 56.287 -0.087 0.000 0.938 21 K CB -0.003 32.443 32.500 -0.090 0.000 0.718 21 K HN 0.475 nan 8.250 nan 0.000 0.442 22 D N -0.092 120.283 120.400 -0.041 0.000 2.363 22 D HA -0.019 4.620 4.640 -0.002 0.000 0.226 22 D C 1.038 177.335 176.300 -0.005 0.000 1.020 22 D CA 0.730 54.718 54.000 -0.020 0.000 0.892 22 D CB -0.400 40.393 40.800 -0.012 0.000 0.900 22 D HN 0.242 nan 8.370 nan 0.000 0.531 23 G N 1.971 110.767 108.800 -0.006 0.000 2.233 23 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.270 23 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.270 23 G C 0.612 175.544 174.900 0.053 0.000 1.011 23 G CA 0.682 45.797 45.100 0.026 0.000 0.762 23 G HN 0.584 nan 8.290 nan 0.000 0.511 24 D N -0.395 120.037 120.400 0.054 0.000 2.363 24 D HA 0.292 4.931 4.640 -0.002 0.000 0.226 24 D C 1.798 178.169 176.300 0.119 0.000 1.020 24 D CA 0.713 54.753 54.000 0.068 0.000 0.892 24 D CB -0.653 40.176 40.800 0.049 0.000 0.900 24 D HN 1.564 nan 8.370 nan 0.000 0.531 25 G N -0.021 108.904 108.800 0.209 0.000 2.176 25 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 25 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 25 G C 0.340 175.512 174.900 0.453 0.000 0.979 25 G CA 0.542 45.837 45.100 0.324 0.000 0.641 25 G HN 0.888 nan 8.290 nan 0.000 0.530 26 T N -1.533 113.218 114.554 0.328 0.000 2.900 26 T HA 0.753 5.102 4.350 -0.002 0.000 0.295 26 T C -0.364 174.388 174.700 0.086 0.000 1.044 26 T CA -0.897 61.377 62.100 0.290 0.000 0.995 26 T CB 2.551 71.513 68.868 0.158 0.000 1.072 26 T HN 0.559 nan 8.240 nan 0.000 0.473 27 I N 3.262 123.862 120.570 0.050 0.000 2.354 27 I HA 0.380 4.549 4.170 -0.002 0.000 0.292 27 I C 1.132 177.270 176.117 0.035 0.000 0.989 27 I CA -0.733 60.534 61.300 -0.054 0.000 1.188 27 I CB 1.929 39.870 38.000 -0.098 0.000 1.342 27 I HN 0.952 nan 8.210 nan 0.000 0.457 28 T N 0.046 114.616 114.554 0.028 0.000 2.824 28 T HA 0.142 4.491 4.350 -0.002 0.000 0.277 28 T C 1.404 176.132 174.700 0.047 0.000 0.975 28 T CA -0.022 62.100 62.100 0.038 0.000 0.966 28 T CB 1.328 70.212 68.868 0.026 0.000 1.054 28 T HN 0.751 nan 8.240 nan 0.000 0.533 29 T N -0.981 113.597 114.554 0.041 0.000 2.788 29 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 29 T C 1.681 176.405 174.700 0.040 0.000 1.044 29 T CA 1.042 63.168 62.100 0.044 0.000 1.139 29 T CB -0.553 68.334 68.868 0.033 0.000 0.867 29 T HN 0.678 nan 8.240 nan 0.000 0.454 30 K N 1.182 121.598 120.400 0.027 0.000 2.026 30 K HA -0.062 4.257 4.320 -0.002 0.000 0.208 30 K C 2.601 179.209 176.600 0.014 0.000 1.048 30 K CA 1.815 58.112 56.287 0.017 0.000 0.929 30 K CB -0.187 32.318 32.500 0.008 0.000 0.713 30 K HN 0.525 nan 8.250 nan 0.000 0.439 31 E N 0.616 120.826 120.200 0.016 0.000 2.085 31 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 31 E C 1.948 178.576 176.600 0.046 0.000 0.994 31 E CA 0.980 57.383 56.400 0.005 0.000 0.801 31 E CB -0.110 29.586 29.700 -0.007 0.000 0.743 31 E HN 0.091 nan 8.360 nan 0.000 0.453 32 L N 0.729 122.027 121.223 0.125 0.000 2.012 32 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 32 L C 2.185 179.127 176.870 0.120 0.000 1.073 32 L CA 2.349 57.320 54.840 0.219 0.000 0.748 32 L CB -1.016 41.150 42.059 0.179 0.000 0.891 32 L HN 0.133 nan 8.230 nan 0.000 0.431 33 G N -2.132 106.706 108.800 0.064 0.000 2.421 33 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.216 33 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.216 33 G C 1.588 176.491 174.900 0.005 0.000 1.171 33 G CA 1.363 46.484 45.100 0.034 0.000 0.775 33 G HN 0.505 nan 8.290 nan 0.000 0.543 34 T N -0.113 114.431 114.554 -0.017 0.000 2.746 34 T HA -0.111 4.237 4.350 -0.002 0.000 0.267 34 T C 2.394 177.041 174.700 -0.089 0.000 1.039 34 T CA 1.971 64.042 62.100 -0.049 0.000 1.142 34 T CB -0.304 68.531 68.868 -0.054 0.000 0.866 34 T HN 0.020 nan 8.240 nan 0.000 0.444 35 V N 2.141 121.971 119.914 -0.140 0.000 2.270 35 V HA -0.136 3.983 4.120 -0.002 0.000 0.245 35 V C 2.916 178.950 176.094 -0.100 0.000 1.043 35 V CA 1.918 64.068 62.300 -0.250 0.000 1.014 35 V CB -0.687 30.729 31.823 -0.679 0.000 0.645 35 V HN 0.451 nan 8.190 nan 0.000 0.447 36 M N -0.222 119.380 119.600 0.004 0.000 2.082 36 M HA -0.218 4.261 4.480 -0.002 0.000 0.258 36 M C 2.309 178.614 176.300 0.008 0.000 1.069 36 M CA 1.883 57.207 55.300 0.040 0.000 1.102 36 M CB -1.365 31.275 32.600 0.066 0.000 1.336 36 M HN 0.302 nan 8.290 nan 0.000 0.404 37 R N 0.180 120.676 120.500 -0.006 0.000 2.073 37 R HA -0.120 4.218 4.340 -0.002 0.000 0.234 37 R C 2.467 178.755 176.300 -0.021 0.000 1.134 37 R CA 1.917 58.011 56.100 -0.010 0.000 0.952 37 R CB -0.653 29.640 30.300 -0.012 0.000 0.850 37 R HN 0.549 nan 8.270 nan 0.000 0.433 38 S N 1.058 116.734 115.700 -0.040 0.000 2.423 38 S HA -0.152 4.316 4.470 -0.002 0.000 0.238 38 S C 1.731 176.311 174.600 -0.035 0.000 1.028 38 S CA 1.193 59.364 58.200 -0.048 0.000 1.000 38 S CB -0.305 62.845 63.200 -0.084 0.000 0.797 38 S HN 0.315 nan 8.310 nan 0.000 0.487 39 L N 0.723 121.931 121.223 -0.024 0.000 2.612 39 L HA 0.311 4.650 4.340 -0.002 0.000 0.230 39 L C 1.912 178.784 176.870 0.004 0.000 1.140 39 L CA 0.321 55.159 54.840 -0.005 0.000 0.896 39 L CB -0.636 41.431 42.059 0.014 0.000 1.065 39 L HN 0.642 nan 8.230 nan 0.000 0.447 40 G N -0.814 107.985 108.800 -0.001 0.000 2.179 40 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 40 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 40 G C 0.334 175.238 174.900 0.007 0.000 0.977 40 G CA -0.173 44.928 45.100 0.002 0.000 0.641 40 G HN 0.320 nan 8.290 nan 0.000 0.533 41 Q N 0.365 120.172 119.800 0.011 0.000 2.368 41 Q HA 0.500 4.839 4.340 -0.002 0.000 0.237 41 Q C 0.207 176.215 176.000 0.013 0.000 0.987 41 Q CA 0.182 55.995 55.803 0.016 0.000 0.896 41 Q CB 0.627 29.381 28.738 0.028 0.000 1.241 41 Q HN 0.691 nan 8.270 nan 0.000 0.485 42 N N -0.141 118.568 118.700 0.014 0.000 2.711 42 N HA 0.262 5.001 4.740 -0.002 0.000 0.263 42 N C -2.685 172.834 175.510 0.014 0.000 1.667 42 N CA -1.048 52.008 53.050 0.011 0.000 0.785 42 N CB 0.520 39.012 38.487 0.007 0.000 1.231 42 N HN 0.210 nan 8.380 nan 0.000 0.503 43 P HA 0.214 nan 4.420 nan 0.000 0.282 43 P C 0.151 177.461 177.300 0.016 0.000 1.249 43 P CA -0.152 62.960 63.100 0.020 0.000 0.806 43 P CB 0.925 32.642 31.700 0.028 0.000 0.984 44 T N -1.160 113.402 114.554 0.014 0.000 2.748 44 T HA 0.008 4.356 4.350 -0.002 0.000 0.304 44 T C 1.262 175.970 174.700 0.014 0.000 1.041 44 T CA -0.367 61.740 62.100 0.012 0.000 1.033 44 T CB 0.628 69.502 68.868 0.010 0.000 0.995 44 T HN 0.410 nan 8.240 nan 0.000 0.536 45 E N 1.059 121.266 120.200 0.012 0.000 2.048 45 E HA -0.239 4.109 4.350 -0.002 0.000 0.202 45 E C 2.428 179.036 176.600 0.014 0.000 1.021 45 E CA 2.130 58.538 56.400 0.013 0.000 0.825 45 E CB -1.052 28.655 29.700 0.011 0.000 0.756 45 E HN 0.837 nan 8.360 nan 0.000 0.454 46 A N 0.597 123.424 122.820 0.011 0.000 1.978 46 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 46 A C 2.114 179.705 177.584 0.012 0.000 1.170 46 A CA 1.898 53.941 52.037 0.011 0.000 0.636 46 A CB -0.505 18.499 19.000 0.008 0.000 0.810 46 A HN 0.340 nan 8.150 nan 0.000 0.448 47 E N -0.757 119.451 120.200 0.013 0.000 2.047 47 E HA -0.130 4.218 4.350 -0.002 0.000 0.191 47 E C 1.837 178.449 176.600 0.021 0.000 0.987 47 E CA 0.919 57.328 56.400 0.015 0.000 0.799 47 E CB -0.175 29.534 29.700 0.016 0.000 0.752 47 E HN 0.392 nan 8.360 nan 0.000 0.449 48 L N 0.893 122.131 121.223 0.025 0.000 2.012 48 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 48 L C 2.409 179.297 176.870 0.029 0.000 1.073 48 L CA 1.732 56.593 54.840 0.034 0.000 0.748 48 L CB -0.898 41.183 42.059 0.036 0.000 0.891 48 L HN 0.125 nan 8.230 nan 0.000 0.431 49 Q N -0.363 119.451 119.800 0.022 0.000 2.084 49 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 49 Q C 1.920 177.929 176.000 0.015 0.000 0.978 49 Q CA 1.985 57.800 55.803 0.019 0.000 0.844 49 Q CB -0.293 28.454 28.738 0.015 0.000 0.898 49 Q HN 0.564 nan 8.270 nan 0.000 0.426 50 D N -1.056 119.351 120.400 0.011 0.000 2.123 50 D HA -0.191 4.448 4.640 -0.002 0.000 0.196 50 D C 1.728 178.030 176.300 0.004 0.000 0.992 50 D CA 1.733 55.736 54.000 0.006 0.000 0.833 50 D CB -0.014 40.789 40.800 0.005 0.000 0.954 50 D HN 0.347 nan 8.370 nan 0.000 0.455 51 M N -0.235 119.370 119.600 0.009 0.000 2.132 51 M HA -0.099 4.380 4.480 -0.002 0.000 0.263 51 M C 2.081 178.384 176.300 0.004 0.000 1.065 51 M CA 0.781 56.083 55.300 0.004 0.000 1.122 51 M CB -0.154 32.456 32.600 0.017 0.000 1.365 51 M HN 0.156 nan 8.290 nan 0.000 0.411 52 I N 0.781 121.361 120.570 0.018 0.000 2.163 52 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 52 I C 1.816 177.941 176.117 0.014 0.000 1.085 52 I CA 1.843 63.158 61.300 0.024 0.000 1.347 52 I CB -1.434 36.586 38.000 0.034 0.000 1.044 52 I HN 0.472 nan 8.210 nan 0.000 0.408 53 N N 0.309 119.014 118.700 0.008 0.000 2.188 53 N HA -0.165 4.573 4.740 -0.002 0.000 0.184 53 N C 1.523 177.029 175.510 -0.006 0.000 1.018 53 N CA 0.648 53.700 53.050 0.004 0.000 0.858 53 N CB 0.098 38.587 38.487 0.003 0.000 0.989 53 N HN 0.297 nan 8.380 nan 0.000 0.426 54 E N 0.438 120.631 120.200 -0.012 0.000 2.204 54 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 54 E C 1.903 178.482 176.600 -0.034 0.000 0.989 54 E CA 0.753 57.139 56.400 -0.023 0.000 0.824 54 E CB -0.090 29.593 29.700 -0.028 0.000 0.756 54 E HN 0.415 nan 8.360 nan 0.000 0.477 55 V N -1.570 118.325 119.914 -0.032 0.000 3.528 55 V HA 0.184 4.302 4.120 -0.002 0.000 0.294 55 V C 0.570 176.653 176.094 -0.019 0.000 1.404 55 V CA -0.148 62.126 62.300 -0.044 0.000 1.065 55 V CB 0.129 31.911 31.823 -0.068 0.000 0.904 55 V HN -0.154 nan 8.190 nan 0.000 0.435 56 D N 1.912 122.311 120.400 -0.002 0.000 2.545 56 D HA 0.440 5.079 4.640 -0.002 0.000 0.227 56 D C 1.416 177.716 176.300 -0.000 0.000 1.150 56 D CA 0.626 54.633 54.000 0.012 0.000 1.046 56 D CB 0.991 41.803 40.800 0.020 0.000 1.098 56 D HN 0.377 nan 8.370 nan 0.000 0.502 57 A N 3.241 126.055 122.820 -0.010 0.000 2.019 57 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 57 A C 1.478 179.056 177.584 -0.010 0.000 1.164 57 A CA 1.378 53.404 52.037 -0.018 0.000 0.644 57 A CB -0.098 18.884 19.000 -0.032 0.000 0.805 57 A HN 0.559 nan 8.150 nan 0.000 0.449 58 D N -2.235 118.164 120.400 -0.002 0.000 2.368 58 D HA 0.291 4.930 4.640 -0.002 0.000 0.218 58 D C 1.029 177.333 176.300 0.006 0.000 1.112 58 D CA 0.352 54.352 54.000 0.001 0.000 0.834 58 D CB -0.931 39.871 40.800 0.004 0.000 0.953 58 D HN 0.504 nan 8.370 nan 0.000 0.505 59 G N 2.256 111.060 108.800 0.007 0.000 2.361 59 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.294 59 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.294 59 G C 0.728 175.637 174.900 0.014 0.000 1.004 59 G CA 0.702 45.808 45.100 0.009 0.000 0.870 59 G HN 0.608 nan 8.290 nan 0.000 0.510 60 N N -0.115 118.596 118.700 0.020 0.000 2.370 60 N HA 0.325 5.064 4.740 -0.002 0.000 0.198 60 N C 1.674 177.201 175.510 0.027 0.000 1.156 60 N CA 0.657 53.721 53.050 0.023 0.000 0.839 60 N CB -0.189 38.314 38.487 0.027 0.000 0.989 60 N HN 1.472 nan 8.380 nan 0.000 0.468 61 G N -0.726 108.090 108.800 0.027 0.000 2.253 61 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.251 61 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.251 61 G C 0.175 175.099 174.900 0.039 0.000 0.998 61 G CA 0.763 45.880 45.100 0.028 0.000 0.621 61 G HN 0.908 nan 8.290 nan 0.000 0.524 62 T N -1.784 112.800 114.554 0.050 0.000 2.916 62 T HA 0.717 5.066 4.350 -0.002 0.000 0.292 62 T C -0.314 174.442 174.700 0.093 0.000 1.064 62 T CA -0.286 61.855 62.100 0.068 0.000 1.011 62 T CB 2.540 71.453 68.868 0.074 0.000 1.152 62 T HN 1.568 nan 8.240 nan 0.000 0.510 63 I N 1.235 121.883 120.570 0.129 0.000 2.339 63 I HA 0.589 4.757 4.170 -0.002 0.000 0.290 63 I C -0.655 175.654 176.117 0.321 0.000 0.994 63 I CA -0.487 60.925 61.300 0.187 0.000 1.191 63 I CB 0.815 38.929 38.000 0.190 0.000 1.343 63 I HN 0.802 nan 8.210 nan 0.000 0.458 64 D N 5.047 125.592 120.400 0.240 0.000 2.466 64 D HA 0.120 4.759 4.640 -0.002 0.000 0.262 64 D C 0.706 177.045 176.300 0.066 0.000 1.177 64 D CA -0.427 53.711 54.000 0.229 0.000 1.035 64 D CB 0.375 41.237 40.800 0.103 0.000 1.105 64 D HN 0.576 nan 8.370 nan 0.000 0.551 65 F N 0.099 119.739 119.950 -0.517 0.000 2.171 65 F HA 0.036 4.562 4.527 -0.002 0.000 0.300 65 F C -1.049 174.627 175.800 -0.207 0.000 1.090 65 F CA 0.771 58.287 58.000 -0.806 0.000 1.293 65 F CB -0.789 37.599 39.000 -1.020 0.000 1.013 65 F HN 0.241 nan 8.300 nan 0.000 0.486 66 P HA -0.187 nan 4.420 nan 0.000 0.215 66 P C 1.047 178.182 177.300 -0.276 0.000 1.153 66 P CA 2.053 64.957 63.100 -0.326 0.000 0.853 66 P CB -0.053 31.569 31.700 -0.131 0.000 0.788 67 E N -1.822 118.292 120.200 -0.143 0.000 2.107 67 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 67 E C 1.794 178.335 176.600 -0.099 0.000 0.982 67 E CA 0.640 56.986 56.400 -0.091 0.000 0.809 67 E CB -0.619 29.081 29.700 -0.000 0.000 0.756 67 E HN 0.195 nan 8.360 nan 0.000 0.459 68 F N 1.627 121.458 119.950 -0.197 0.000 2.095 68 F HA -0.214 4.311 4.527 -0.004 0.000 0.298 68 F C 2.044 177.621 175.800 -0.373 0.000 1.104 68 F CA 1.291 59.192 58.000 -0.164 0.000 1.232 68 F CB -0.142 38.950 39.000 0.155 0.000 0.987 68 F HN -0.029 nan 8.300 nan 0.000 0.475 69 L N -0.241 120.683 121.223 -0.497 0.000 2.046 69 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 69 L C 2.636 179.208 176.870 -0.496 0.000 1.077 69 L CA 2.185 56.653 54.840 -0.619 0.000 0.747 69 L CB -0.881 40.725 42.059 -0.756 0.000 0.896 69 L HN 0.442 nan 8.230 nan 0.000 0.432 70 T N -0.975 113.356 114.554 -0.371 0.000 2.665 70 T HA -0.358 3.991 4.350 -0.002 0.000 0.268 70 T C 1.912 176.424 174.700 -0.314 0.000 1.035 70 T CA 2.196 64.132 62.100 -0.274 0.000 1.151 70 T CB -0.318 68.440 68.868 -0.182 0.000 0.862 70 T HN 0.412 nan 8.240 nan 0.000 0.438 71 M N -0.351 119.030 119.600 -0.365 0.000 2.080 71 M HA -0.083 4.396 4.480 -0.002 0.000 0.260 71 M C 2.209 178.215 176.300 -0.492 0.000 1.068 71 M CA 2.047 57.118 55.300 -0.381 0.000 1.109 71 M CB -0.196 32.154 32.600 -0.416 0.000 1.342 71 M HN 0.257 nan 8.290 nan 0.000 0.405 72 M N 0.205 119.342 119.600 -0.772 0.000 2.156 72 M HA -0.023 4.456 4.480 -0.002 0.000 0.264 72 M C 2.481 178.316 176.300 -0.774 0.000 1.067 72 M CA 1.732 56.439 55.300 -0.988 0.000 1.131 72 M CB -1.771 29.757 32.600 -1.787 0.000 1.368 72 M HN 0.501 nan 8.290 nan 0.000 0.416 73 A N -0.091 122.363 122.820 -0.611 0.000 1.930 73 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 73 A C 2.397 179.886 177.584 -0.158 0.000 1.175 73 A CA 1.699 53.595 52.037 -0.235 0.000 0.627 73 A CB -0.673 18.256 19.000 -0.120 0.000 0.815 73 A HN 0.478 nan 8.150 nan 0.000 0.443 74 R N -0.385 119.994 120.500 -0.202 0.000 2.075 74 R HA -0.170 4.169 4.340 -0.002 0.000 0.232 74 R C 2.167 178.398 176.300 -0.116 0.000 1.126 74 R CA 1.858 57.877 56.100 -0.136 0.000 0.963 74 R CB -0.186 30.030 30.300 -0.140 0.000 0.858 74 R HN 0.319 nan 8.270 nan 0.000 0.435 75 K N 0.937 121.241 120.400 -0.160 0.000 2.057 75 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 75 K C 2.015 178.582 176.600 -0.054 0.000 1.049 75 K CA 1.866 58.084 56.287 -0.115 0.000 0.931 75 K CB -0.349 32.055 32.500 -0.160 0.000 0.714 75 K HN 0.219 nan 8.250 nan 0.000 0.440 76 M N 0.022 119.599 119.600 -0.039 0.000 2.067 76 M HA -0.204 4.275 4.480 -0.002 0.000 0.260 76 M C 1.978 178.296 176.300 0.030 0.000 1.069 76 M CA 2.014 57.344 55.300 0.050 0.000 1.117 76 M CB -0.230 32.470 32.600 0.166 0.000 1.334 76 M HN 0.062 nan 8.290 nan 0.000 0.407 77 K N 0.702 121.107 120.400 0.008 0.000 2.063 77 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 77 K C 1.225 177.824 176.600 -0.002 0.000 1.048 77 K CA 2.309 58.598 56.287 0.003 0.000 0.928 77 K CB -0.440 32.054 32.500 -0.010 0.000 0.713 77 K HN 0.392 nan 8.250 nan 0.000 0.442 78 D N -0.444 119.947 120.400 -0.015 0.000 2.117 78 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 78 D C 1.696 177.998 176.300 0.003 0.000 0.987 78 D CA 1.719 55.713 54.000 -0.011 0.000 0.829 78 D CB -0.608 40.178 40.800 -0.023 0.000 0.961 78 D HN 0.276 nan 8.370 nan 0.000 0.460 79 T N 1.136 115.694 114.554 0.006 0.000 2.652 79 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 79 T C 0.711 175.425 174.700 0.024 0.000 1.039 79 T CA 0.773 62.884 62.100 0.017 0.000 1.153 79 T CB -0.390 68.493 68.868 0.024 0.000 0.863 79 T HN 0.130 nan 8.240 nan 0.000 0.428 80 D N 0.989 121.404 120.400 0.024 0.000 2.525 80 D HA 0.103 4.742 4.640 -0.002 0.000 0.235 80 D C 1.012 177.324 176.300 0.020 0.000 1.137 80 D CA 1.129 55.143 54.000 0.024 0.000 0.868 80 D CB 0.777 41.591 40.800 0.024 0.000 1.180 80 D HN 0.327 nan 8.370 nan 0.000 0.465 81 S N 2.466 118.178 115.700 0.020 0.000 1.276 81 S HA -0.253 4.216 4.470 -0.002 0.000 0.251 81 S C 1.278 175.894 174.600 0.027 0.000 0.601 81 S CA 1.302 59.513 58.200 0.017 0.000 1.044 81 S CB -1.516 61.690 63.200 0.011 0.000 1.060 81 S HN 0.657 nan 8.310 nan 0.000 0.493 82 E N 0.837 121.056 120.200 0.032 0.000 2.110 82 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 82 E C 1.976 178.611 176.600 0.059 0.000 0.988 82 E CA 1.178 57.608 56.400 0.050 0.000 0.804 82 E CB -0.175 29.549 29.700 0.039 0.000 0.745 82 E HN 0.531 nan 8.360 nan 0.000 0.458 83 E N 0.743 120.970 120.200 0.044 0.000 2.107 83 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 83 E C 1.907 178.534 176.600 0.044 0.000 0.982 83 E CA 0.567 56.993 56.400 0.044 0.000 0.809 83 E CB 0.051 29.771 29.700 0.034 0.000 0.756 83 E HN 0.300 nan 8.360 nan 0.000 0.459 84 E N 0.530 120.749 120.200 0.032 0.000 2.049 84 E HA -0.196 4.152 4.350 -0.002 0.000 0.198 84 E C 2.234 178.846 176.600 0.019 0.000 1.007 84 E CA 1.204 57.616 56.400 0.019 0.000 0.809 84 E CB -0.122 29.582 29.700 0.007 0.000 0.749 84 E HN 0.216 nan 8.360 nan 0.000 0.450 85 I N 0.556 121.145 120.570 0.032 0.000 2.315 85 I HA -0.239 3.929 4.170 -0.002 0.000 0.248 85 I C 2.871 179.080 176.117 0.153 0.000 1.117 85 I CA 0.753 62.071 61.300 0.030 0.000 1.404 85 I CB -0.357 37.684 38.000 0.069 0.000 1.071 85 I HN 0.123 nan 8.210 nan 0.000 0.419 86 R N 0.995 121.605 120.500 0.182 0.000 2.091 86 R HA -0.217 4.122 4.340 -0.002 0.000 0.238 86 R C 2.095 178.492 176.300 0.160 0.000 1.136 86 R CA 1.611 57.834 56.100 0.207 0.000 0.959 86 R CB -0.056 30.310 30.300 0.111 0.000 0.856 86 R HN 0.245 nan 8.270 nan 0.000 0.437 87 E N 0.246 120.499 120.200 0.088 0.000 2.106 87 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 87 E C 1.790 178.415 176.600 0.041 0.000 0.984 87 E CA 1.237 57.671 56.400 0.056 0.000 0.806 87 E CB -0.283 29.435 29.700 0.029 0.000 0.750 87 E HN 0.444 nan 8.360 nan 0.000 0.458 88 A N 0.385 123.207 122.820 0.003 0.000 1.902 88 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 88 A C 1.335 178.889 177.584 -0.049 0.000 1.181 88 A CA 0.650 52.645 52.037 -0.069 0.000 0.623 88 A CB -0.583 18.315 19.000 -0.170 0.000 0.818 88 A HN 0.148 nan 8.150 nan 0.000 0.443 89 F N 0.000 119.950 119.950 0.000 0.000 2.286 89 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 89 F CA 0.000 58.000 58.000 0.000 0.000 1.383 89 F CB 0.000 39.000 39.000 0.000 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574