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 1y51_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKTFKVVSD SGIHARPATI LVQTASKWNS EIQLEYNGKT VNLKSIMGVM DATA SEQUENCE SLGIPKGATI KITAEGADAA EAMAALTDTL AKEGLAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 3 E N 1.334 121.525 120.200 -0.016 0.000 2.321 3 E HA 0.637 4.987 4.350 0.000 0.000 0.278 3 E C -1.722 174.853 176.600 -0.040 0.000 0.902 3 E CA -0.416 55.979 56.400 -0.009 0.000 0.758 3 E CB 1.971 31.663 29.700 -0.012 0.000 1.213 3 E HN 0.732 nan 8.360 nan 0.000 0.426 4 K N 1.926 122.302 120.400 -0.039 0.000 2.557 4 K HA 0.339 4.659 4.320 0.000 0.000 0.257 4 K C -1.241 175.234 176.600 -0.208 0.000 0.933 4 K CA -0.455 55.719 56.287 -0.188 0.000 0.820 4 K CB 1.519 33.853 32.500 -0.277 0.000 1.330 4 K HN 0.619 nan 8.250 nan 0.000 0.432 5 T N -0.120 114.254 114.554 -0.301 0.000 2.929 5 T HA 0.688 5.038 4.350 0.000 0.000 0.284 5 T C -0.403 174.030 174.700 -0.445 0.000 1.014 5 T CA -0.524 61.461 62.100 -0.192 0.000 1.051 5 T CB 0.527 69.353 68.868 -0.070 0.000 1.028 5 T HN 0.261 nan 8.240 nan 0.000 0.485 6 F N -0.042 119.911 119.950 0.004 0.000 2.599 6 F HA 0.642 5.169 4.527 0.000 0.000 0.311 6 F C 0.024 175.825 175.800 0.002 0.000 1.076 6 F CA -1.312 56.687 58.000 -0.002 0.000 0.937 6 F CB 2.468 41.462 39.000 -0.009 0.000 1.282 6 F HN 0.573 nan 8.300 nan 0.000 0.460 7 K N 1.341 121.855 120.400 0.191 0.000 2.213 7 K HA 0.648 4.968 4.320 0.000 0.000 0.270 7 K C -1.454 175.197 176.600 0.085 0.000 1.002 7 K CA -0.442 55.910 56.287 0.109 0.000 0.868 7 K CB 1.332 33.873 32.500 0.067 0.000 1.093 7 K HN 0.492 nan 8.250 nan 0.000 0.454 8 V N 6.337 126.273 119.914 0.037 0.000 2.439 8 V HA 0.016 4.136 4.120 0.000 0.000 0.271 8 V C 0.971 177.061 176.094 -0.007 0.000 1.040 8 V CA -0.048 62.244 62.300 -0.013 0.000 1.002 8 V CB 0.816 32.596 31.823 -0.072 0.000 1.000 8 V HN 0.790 nan 8.190 nan 0.000 0.477 9 V N 1.913 121.823 119.914 -0.006 0.000 3.643 9 V HA 0.252 4.372 4.120 0.000 0.000 0.280 9 V C 1.027 177.117 176.094 -0.007 0.000 1.351 9 V CA 0.332 62.632 62.300 0.000 0.000 1.073 9 V CB 0.571 32.401 31.823 0.011 0.000 0.863 9 V HN 0.675 nan 8.190 nan 0.000 0.436 10 S N 1.260 116.948 115.700 -0.020 0.000 2.531 10 S HA 0.128 4.598 4.470 0.000 0.000 0.279 10 S C 0.930 175.526 174.600 -0.007 0.000 1.305 10 S CA -0.063 58.127 58.200 -0.016 0.000 1.058 10 S CB 0.682 63.864 63.200 -0.030 0.000 0.899 10 S HN 0.507 nan 8.310 nan 0.000 0.493 11 D N 2.790 123.191 120.400 0.003 0.000 2.182 11 D HA -0.093 4.547 4.640 0.000 0.000 0.201 11 D C 1.715 178.028 176.300 0.022 0.000 0.986 11 D CA 1.772 55.778 54.000 0.010 0.000 0.847 11 D CB -0.096 40.710 40.800 0.010 0.000 0.942 11 D HN 0.652 nan 8.370 nan 0.000 0.467 12 S N -1.110 114.610 115.700 0.033 0.000 2.597 12 S HA 0.450 4.920 4.470 0.000 0.000 0.224 12 S C 1.195 175.879 174.600 0.140 0.000 0.955 12 S CA 0.234 58.482 58.200 0.080 0.000 0.933 12 S CB 0.328 63.575 63.200 0.079 0.000 0.788 12 S HN 0.361 nan 8.310 nan 0.000 0.488 13 G N 2.055 110.870 108.800 0.026 0.000 2.569 13 G HA2 -0.245 3.715 3.960 0.000 0.000 0.259 13 G HA3 -0.245 3.715 3.960 0.000 0.000 0.259 13 G C -0.453 174.333 174.900 -0.191 0.000 1.263 13 G CA -0.019 45.024 45.100 -0.095 0.000 0.928 13 G HN 0.644 nan 8.290 nan 0.000 0.572 14 I N 1.659 121.961 120.570 -0.446 0.000 2.405 14 I HA 0.565 4.735 4.170 0.000 0.000 0.280 14 I C 0.070 175.839 176.117 -0.579 0.000 1.027 14 I CA -0.420 60.653 61.300 -0.379 0.000 1.161 14 I CB 1.138 38.963 38.000 -0.292 0.000 1.300 14 I HN 0.584 nan 8.210 nan 0.000 0.463 15 H N 3.053 122.093 119.070 -0.049 0.000 2.966 15 H HA 0.737 5.294 4.556 0.000 0.000 0.330 15 H C 0.498 175.810 175.328 -0.028 0.000 1.292 15 H CA 0.050 56.077 56.048 -0.035 0.000 1.127 15 H CB 1.506 31.250 29.762 -0.031 0.000 1.863 15 H HN 0.661 nan 8.280 nan 0.000 0.543 16 A N 0.489 123.389 122.820 0.133 0.000 5.481 16 A HA -0.361 3.959 4.320 0.000 0.000 0.318 16 A C 1.801 179.403 177.584 0.030 0.000 1.837 16 A CA 1.960 54.033 52.037 0.060 0.000 0.717 16 A CB -1.274 17.755 19.000 0.048 0.000 1.349 16 A HN 0.837 nan 8.150 nan 0.000 0.388 17 R N 0.353 120.864 120.500 0.019 0.000 2.073 17 R HA -0.031 4.310 4.340 0.000 0.000 0.229 17 R C -0.683 175.617 176.300 -0.000 0.000 1.120 17 R CA 1.527 57.631 56.100 0.007 0.000 0.967 17 R CB -0.981 29.321 30.300 0.004 0.000 0.862 17 R HN 0.607 nan 8.270 nan 0.000 0.436 18 P HA -0.084 nan 4.420 nan 0.000 0.216 18 P C 0.834 178.116 177.300 -0.030 0.000 1.153 18 P CA 1.651 64.741 63.100 -0.018 0.000 0.848 18 P CB -0.046 31.641 31.700 -0.022 0.000 0.787 19 A N -0.805 121.998 122.820 -0.029 0.000 1.902 19 A HA -0.189 4.131 4.320 0.000 0.000 0.217 19 A C 2.243 179.813 177.584 -0.023 0.000 1.181 19 A CA 2.415 54.427 52.037 -0.041 0.000 0.623 19 A CB -1.948 17.028 19.000 -0.040 0.000 0.818 19 A HN 0.156 nan 8.150 nan 0.000 0.443 20 T N 0.401 114.949 114.554 -0.010 0.000 2.684 20 T HA -0.136 4.214 4.350 0.000 0.000 0.267 20 T C 1.774 176.468 174.700 -0.009 0.000 1.036 20 T CA 1.659 63.755 62.100 -0.006 0.000 1.148 20 T CB -0.428 68.439 68.868 -0.001 0.000 0.863 20 T HN 0.447 nan 8.240 nan 0.000 0.436 21 I N 0.414 120.978 120.570 -0.011 0.000 2.315 21 I HA -0.114 4.056 4.170 0.000 0.000 0.248 21 I C 2.291 178.403 176.117 -0.008 0.000 1.117 21 I CA 0.651 61.945 61.300 -0.010 0.000 1.404 21 I CB -0.330 37.663 38.000 -0.010 0.000 1.071 21 I HN 0.158 nan 8.210 nan 0.000 0.419 22 L N 0.548 121.759 121.223 -0.020 0.000 2.012 22 L HA -0.191 4.150 4.340 0.000 0.000 0.210 22 L C 2.442 179.311 176.870 -0.002 0.000 1.073 22 L CA 1.838 56.663 54.840 -0.025 0.000 0.748 22 L CB -0.477 41.546 42.059 -0.059 0.000 0.891 22 L HN -0.021 nan 8.230 nan 0.000 0.431 23 V N -0.566 119.345 119.914 -0.004 0.000 2.343 23 V HA -0.341 3.779 4.120 0.000 0.000 0.247 23 V C 2.554 178.656 176.094 0.014 0.000 1.051 23 V CA 2.072 64.377 62.300 0.008 0.000 1.036 23 V CB -0.681 31.143 31.823 0.002 0.000 0.654 23 V HN 0.568 nan 8.190 nan 0.000 0.451 24 Q N -0.595 119.207 119.800 0.004 0.000 2.124 24 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 24 Q C 2.377 178.376 176.000 -0.002 0.000 0.977 24 Q CA 1.988 57.787 55.803 -0.007 0.000 0.850 24 Q CB -0.365 28.364 28.738 -0.015 0.000 0.901 24 Q HN 0.634 nan 8.270 nan 0.000 0.429 25 T N 0.996 115.571 114.554 0.034 0.000 2.684 25 T HA -0.214 4.136 4.350 0.000 0.000 0.267 25 T C 1.906 176.727 174.700 0.201 0.000 1.036 25 T CA 1.375 63.538 62.100 0.105 0.000 1.148 25 T CB -0.350 68.592 68.868 0.123 0.000 0.863 25 T HN 0.423 nan 8.240 nan 0.000 0.436 26 A N 1.776 124.698 122.820 0.170 0.000 1.908 26 A HA -0.137 4.183 4.320 0.000 0.000 0.218 26 A C 2.548 180.249 177.584 0.194 0.000 1.181 26 A CA 2.327 54.501 52.037 0.229 0.000 0.627 26 A CB -0.950 18.120 19.000 0.117 0.000 0.818 26 A HN 0.624 nan 8.150 nan 0.000 0.445 27 S N -0.744 114.990 115.700 0.056 0.000 2.474 27 S HA -0.073 4.397 4.470 0.000 0.000 0.235 27 S C 1.705 176.236 174.600 -0.116 0.000 0.997 27 S CA 1.272 59.467 58.200 -0.009 0.000 0.949 27 S CB -0.306 62.883 63.200 -0.019 0.000 0.766 27 S HN 0.559 nan 8.310 nan 0.000 0.517 28 K N -0.264 119.963 120.400 -0.288 0.000 2.280 28 K HA 0.003 4.323 4.320 0.000 0.000 0.202 28 K C -0.489 175.675 176.600 -0.726 0.000 1.047 28 K CA 0.633 56.539 56.287 -0.636 0.000 0.942 28 K CB 0.050 31.906 32.500 -1.073 0.000 0.739 28 K HN 0.545 nan 8.250 nan 0.000 0.457 29 W N 0.367 121.668 121.300 0.001 0.000 2.570 29 W HA 0.264 4.925 4.660 0.000 0.000 0.337 29 W C 0.999 177.520 176.519 0.004 0.000 1.067 29 W CA -1.187 56.160 57.345 0.003 0.000 1.229 29 W CB 0.621 30.084 29.460 0.005 0.000 1.355 29 W HN -0.170 nan 8.180 nan 0.000 0.555 30 N N 0.625 119.464 118.700 0.232 0.000 2.166 30 N HA -0.111 4.629 4.740 0.000 0.000 0.186 30 N C 0.516 176.103 175.510 0.127 0.000 1.019 30 N CA 0.812 53.943 53.050 0.134 0.000 0.856 30 N CB -0.447 38.108 38.487 0.113 0.000 0.993 30 N HN 0.228 nan 8.380 nan 0.000 0.426 31 S N 1.272 117.068 115.700 0.160 0.000 2.566 31 S HA 0.013 4.483 4.470 0.000 0.000 0.280 31 S C 0.355 175.012 174.600 0.096 0.000 1.343 31 S CA -0.066 58.198 58.200 0.106 0.000 1.036 31 S CB 0.526 63.776 63.200 0.083 0.000 0.866 31 S HN 0.159 nan 8.310 nan 0.000 0.526 32 E N 1.074 121.312 120.200 0.064 0.000 2.313 32 E HA 0.490 4.841 4.350 0.000 0.000 0.276 32 E C -0.526 176.106 176.600 0.053 0.000 1.031 32 E CA 0.114 56.547 56.400 0.055 0.000 0.857 32 E CB 0.516 30.240 29.700 0.039 0.000 1.040 32 E HN 0.367 nan 8.360 nan 0.000 0.408 33 I N 2.718 123.322 120.570 0.056 0.000 2.533 33 I HA 0.271 4.441 4.170 0.000 0.000 0.290 33 I C -0.719 175.424 176.117 0.044 0.000 1.056 33 I CA -0.991 60.340 61.300 0.052 0.000 1.057 33 I CB 1.787 39.830 38.000 0.070 0.000 1.240 33 I HN 0.299 nan 8.210 nan 0.000 0.423 34 Q N 4.823 124.648 119.800 0.041 0.000 2.387 34 Q HA 0.735 5.075 4.340 0.000 0.000 0.273 34 Q C -1.339 174.688 176.000 0.045 0.000 1.089 34 Q CA -0.678 55.148 55.803 0.039 0.000 0.824 34 Q CB 3.001 31.761 28.738 0.036 0.000 1.367 34 Q HN 0.481 nan 8.270 nan 0.000 0.443 35 L N 0.793 122.042 121.223 0.044 0.000 2.356 35 L HA 0.599 4.939 4.340 0.000 0.000 0.277 35 L C -1.239 175.671 176.870 0.068 0.000 0.996 35 L CA -0.213 54.658 54.840 0.052 0.000 0.822 35 L CB 1.680 43.757 42.059 0.030 0.000 1.256 35 L HN 0.617 nan 8.230 nan 0.000 0.413 36 E N 4.111 124.364 120.200 0.088 0.000 2.210 36 E HA 0.265 4.615 4.350 0.000 0.000 0.266 36 E C -2.246 174.453 176.600 0.165 0.000 0.883 36 E CA -0.542 55.915 56.400 0.095 0.000 0.761 36 E CB 1.773 31.510 29.700 0.062 0.000 1.156 36 E HN 0.609 nan 8.360 nan 0.000 0.412 37 Y N 4.830 125.138 120.300 0.013 0.000 2.386 37 Y HA 0.252 4.803 4.550 0.000 0.000 0.334 37 Y C 0.002 175.908 175.900 0.011 0.000 1.002 37 Y CA -0.997 57.109 58.100 0.011 0.000 1.068 37 Y CB 0.993 39.454 38.460 0.001 0.000 1.203 37 Y HN 0.764 nan 8.280 nan 0.000 0.443 38 N N 3.936 122.231 118.700 -0.676 0.000 2.708 38 N HA -0.188 4.552 4.740 0.000 0.000 0.249 38 N C 0.697 176.026 175.510 -0.302 0.000 1.097 38 N CA 2.186 54.856 53.050 -0.633 0.000 0.710 38 N CB -1.190 36.655 38.487 -1.069 0.000 1.032 38 N HN 1.710 nan 8.380 nan 0.000 0.551 39 G N -1.389 107.309 108.800 -0.170 0.000 2.157 39 G HA2 -0.323 3.637 3.960 0.000 0.000 0.239 39 G HA3 -0.323 3.637 3.960 0.000 0.000 0.239 39 G C -0.058 174.806 174.900 -0.060 0.000 0.982 39 G CA 0.559 45.604 45.100 -0.092 0.000 0.650 39 G HN 0.743 nan 8.290 nan 0.000 0.527 40 K N 0.721 121.087 120.400 -0.056 0.000 2.376 40 K HA 0.647 4.967 4.320 0.000 0.000 0.257 40 K C -0.738 175.874 176.600 0.020 0.000 0.939 40 K CA -0.387 55.892 56.287 -0.013 0.000 0.809 40 K CB 1.328 33.824 32.500 -0.006 0.000 1.121 40 K HN 0.017 nan 8.250 nan 0.000 0.425 41 T N 3.175 117.742 114.554 0.022 0.000 2.807 41 T HA 0.452 4.802 4.350 0.000 0.000 0.279 41 T C -0.932 173.787 174.700 0.032 0.000 0.993 41 T CA -0.699 61.420 62.100 0.032 0.000 0.970 41 T CB 1.190 70.073 68.868 0.025 0.000 0.950 41 T HN 0.459 nan 8.240 nan 0.000 0.441 42 V N 1.377 121.313 119.914 0.038 0.000 3.001 42 V HA 0.721 4.841 4.120 0.000 0.000 0.314 42 V C -0.271 175.842 176.094 0.031 0.000 1.099 42 V CA -1.314 61.006 62.300 0.033 0.000 0.989 42 V CB 2.085 33.929 31.823 0.035 0.000 1.040 42 V HN 0.689 nan 8.190 nan 0.000 0.434 43 N N 1.806 120.523 118.700 0.027 0.000 2.452 43 N HA 0.085 4.826 4.740 0.000 0.000 0.266 43 N C 0.400 175.926 175.510 0.027 0.000 1.209 43 N CA -0.187 52.880 53.050 0.028 0.000 0.929 43 N CB 1.045 39.547 38.487 0.025 0.000 1.063 43 N HN 0.877 nan 8.380 nan 0.000 0.472 44 L N 4.248 125.489 121.223 0.030 0.000 2.465 44 L HA 0.064 4.404 4.340 0.000 0.000 0.224 44 L C 1.340 178.227 176.870 0.028 0.000 1.145 44 L CA 1.441 56.296 54.840 0.026 0.000 0.834 44 L CB -0.168 41.908 42.059 0.028 0.000 0.944 44 L HN 0.560 nan 8.230 nan 0.000 0.451 45 K N -1.603 118.816 120.400 0.032 0.000 2.444 45 K HA 0.146 4.466 4.320 0.000 0.000 0.193 45 K C 0.538 177.149 176.600 0.018 0.000 1.024 45 K CA 0.116 56.420 56.287 0.028 0.000 1.077 45 K CB 0.233 32.753 32.500 0.033 0.000 0.833 45 K HN 0.171 nan 8.250 nan 0.000 0.517 46 S N 1.398 117.108 115.700 0.018 0.000 2.532 46 S HA 0.235 4.705 4.470 0.000 0.000 0.318 46 S C 0.795 175.403 174.600 0.013 0.000 1.083 46 S CA -0.616 57.592 58.200 0.015 0.000 1.131 46 S CB 0.376 63.586 63.200 0.016 0.000 0.973 46 S HN 0.276 nan 8.310 nan 0.000 0.468 47 I N 5.361 125.937 120.570 0.010 0.000 2.264 47 I HA -0.194 3.977 4.170 0.000 0.000 0.248 47 I C 2.183 178.308 176.117 0.014 0.000 1.111 47 I CA 1.505 62.811 61.300 0.009 0.000 1.382 47 I CB -0.036 37.968 38.000 0.007 0.000 1.060 47 I HN 0.769 nan 8.210 nan 0.000 0.418 48 M N 0.105 119.714 119.600 0.016 0.000 2.108 48 M HA -0.177 4.303 4.480 0.000 0.000 0.261 48 M C 2.058 178.372 176.300 0.024 0.000 1.066 48 M CA 2.205 57.517 55.300 0.020 0.000 1.107 48 M CB -0.524 32.086 32.600 0.017 0.000 1.356 48 M HN 0.412 nan 8.290 nan 0.000 0.406 49 G N -1.135 107.679 108.800 0.022 0.000 2.408 49 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 49 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 49 G C 1.326 176.243 174.900 0.028 0.000 1.150 49 G CA 0.783 45.899 45.100 0.027 0.000 0.776 49 G HN 0.371 nan 8.290 nan 0.000 0.542 50 V N 1.435 121.360 119.914 0.019 0.000 2.343 50 V HA -0.182 3.938 4.120 0.000 0.000 0.247 50 V C 2.952 179.048 176.094 0.004 0.000 1.051 50 V CA 1.701 64.005 62.300 0.006 0.000 1.036 50 V CB -0.349 31.468 31.823 -0.009 0.000 0.654 50 V HN 0.274 nan 8.190 nan 0.000 0.451 51 M N 0.710 120.324 119.600 0.022 0.000 2.229 51 M HA -0.107 4.373 4.480 0.000 0.000 0.264 51 M C 2.576 178.917 176.300 0.070 0.000 1.063 51 M CA 2.096 57.428 55.300 0.053 0.000 1.114 51 M CB -1.583 31.054 32.600 0.062 0.000 1.387 51 M HN 0.656 nan 8.290 nan 0.000 0.420 52 S N 0.675 116.408 115.700 0.055 0.000 2.400 52 S HA -0.119 4.351 4.470 0.000 0.000 0.232 52 S C 1.942 176.590 174.600 0.080 0.000 1.025 52 S CA 1.008 59.244 58.200 0.061 0.000 0.993 52 S CB -0.857 62.371 63.200 0.047 0.000 0.808 52 S HN 0.543 nan 8.310 nan 0.000 0.478 53 L N 1.090 122.362 121.223 0.081 0.000 2.291 53 L HA 0.160 4.500 4.340 0.000 0.000 0.214 53 L C 1.894 178.856 176.870 0.152 0.000 1.120 53 L CA 0.463 55.386 54.840 0.139 0.000 0.799 53 L CB -1.290 40.859 42.059 0.149 0.000 0.925 53 L HN 0.615 nan 8.230 nan 0.000 0.446 54 G N 1.501 110.354 108.800 0.088 0.000 2.338 54 G HA2 -0.296 3.664 3.960 0.000 0.000 0.296 54 G HA3 -0.296 3.664 3.960 0.000 0.000 0.296 54 G C 0.080 174.961 174.900 -0.033 0.000 1.040 54 G CA -0.123 45.060 45.100 0.138 0.000 1.004 54 G HN 0.317 nan 8.290 nan 0.000 0.509 55 I N 2.188 122.566 120.570 -0.319 0.000 2.587 55 I HA 0.202 4.372 4.170 0.000 0.000 0.284 55 I C -0.995 174.870 176.117 -0.421 0.000 1.134 55 I CA -1.484 59.442 61.300 -0.623 0.000 1.410 55 I CB 0.756 38.383 38.000 -0.622 0.000 1.392 55 I HN 0.106 nan 8.210 nan 0.000 0.545 56 P HA 0.172 nan 4.420 nan 0.000 0.283 56 P C -0.952 176.282 177.300 -0.109 0.000 1.278 56 P CA -0.997 62.040 63.100 -0.105 0.000 0.834 56 P CB 0.923 32.616 31.700 -0.012 0.000 1.150 57 K N 0.051 120.429 120.400 -0.037 0.000 2.524 57 K HA 0.159 4.479 4.320 0.000 0.000 0.279 57 K C 1.054 177.647 176.600 -0.013 0.000 0.993 57 K CA 1.271 57.543 56.287 -0.025 0.000 1.030 57 K CB -0.841 31.660 32.500 0.001 0.000 0.891 57 K HN 0.814 nan 8.250 nan 0.000 0.488 58 G N 1.708 110.503 108.800 -0.008 0.000 2.179 58 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 58 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 58 G C 0.164 175.083 174.900 0.032 0.000 0.977 58 G CA 0.224 45.333 45.100 0.015 0.000 0.641 58 G HN 0.947 nan 8.290 nan 0.000 0.533 59 A N -0.053 122.770 122.820 0.005 0.000 2.425 59 A HA 0.648 4.969 4.320 0.000 0.000 0.242 59 A C 0.705 178.339 177.584 0.084 0.000 1.077 59 A CA 1.244 53.314 52.037 0.056 0.000 0.781 59 A CB 0.377 19.272 19.000 -0.174 0.000 1.020 59 A HN 0.775 nan 8.150 nan 0.000 0.494 60 T N 2.105 116.757 114.554 0.165 0.000 2.795 60 T HA 0.545 4.895 4.350 0.000 0.000 0.282 60 T C 0.162 174.993 174.700 0.218 0.000 0.980 60 T CA 0.042 62.233 62.100 0.152 0.000 1.012 60 T CB 0.340 69.277 68.868 0.115 0.000 0.936 60 T HN 0.630 nan 8.240 nan 0.000 0.457 61 I N -0.344 120.340 120.570 0.191 0.000 2.957 61 I HA 0.790 4.960 4.170 0.000 0.000 0.310 61 I C -0.782 175.462 176.117 0.210 0.000 1.063 61 I CA -1.263 60.160 61.300 0.206 0.000 1.033 61 I CB 2.338 40.418 38.000 0.133 0.000 1.230 61 I HN 0.379 nan 8.210 nan 0.000 0.447 62 K N 4.421 124.928 120.400 0.178 0.000 2.471 62 K HA 0.624 4.944 4.320 0.000 0.000 0.252 62 K C -1.755 174.940 176.600 0.158 0.000 0.938 62 K CA -0.589 55.793 56.287 0.158 0.000 0.796 62 K CB 1.968 34.521 32.500 0.089 0.000 1.161 62 K HN 0.735 nan 8.250 nan 0.000 0.425 63 I N 3.560 124.257 120.570 0.211 0.000 2.412 63 I HA 0.287 4.457 4.170 0.000 0.000 0.296 63 I C -0.079 176.102 176.117 0.107 0.000 0.987 63 I CA -0.668 60.729 61.300 0.162 0.000 1.180 63 I CB 2.024 40.153 38.000 0.215 0.000 1.340 63 I HN 0.675 nan 8.210 nan 0.000 0.455 64 T N 2.497 117.091 114.554 0.067 0.000 2.893 64 T HA 0.876 5.226 4.350 0.000 0.000 0.291 64 T C -0.652 174.067 174.700 0.031 0.000 1.028 64 T CA -0.895 61.230 62.100 0.041 0.000 0.995 64 T CB 2.241 71.127 68.868 0.031 0.000 1.051 64 T HN 0.709 nan 8.240 nan 0.000 0.470 65 A N 1.798 124.627 122.820 0.016 0.000 2.455 65 A HA 0.777 5.097 4.320 0.000 0.000 0.300 65 A C -1.419 176.168 177.584 0.005 0.000 1.040 65 A CA -0.981 51.062 52.037 0.009 0.000 0.697 65 A CB 1.490 20.480 19.000 -0.017 0.000 1.265 65 A HN 0.763 nan 8.150 nan 0.000 0.407 66 E N 0.504 120.713 120.200 0.015 0.000 2.244 66 E HA 0.701 5.052 4.350 0.000 0.000 0.260 66 E C -0.016 176.597 176.600 0.022 0.000 0.884 66 E CA 0.203 56.611 56.400 0.014 0.000 0.777 66 E CB 1.972 31.682 29.700 0.015 0.000 1.197 66 E HN 1.608 nan 8.360 nan 0.000 0.416 67 G N 0.580 109.391 108.800 0.018 0.000 2.356 67 G HA2 0.374 4.334 3.960 0.000 0.000 0.300 67 G HA3 0.374 4.334 3.960 0.000 0.000 0.300 67 G C 0.014 174.929 174.900 0.024 0.000 1.331 67 G CA -0.227 44.890 45.100 0.029 0.000 0.905 67 G HN 0.472 nan 8.290 nan 0.000 0.587 68 A N -0.693 122.149 122.820 0.035 0.000 2.066 68 A HA 0.216 4.536 4.320 0.000 0.000 0.218 68 A C 1.509 179.112 177.584 0.031 0.000 1.157 68 A CA 2.372 54.427 52.037 0.031 0.000 0.670 68 A CB -0.286 18.736 19.000 0.037 0.000 0.804 68 A HN 1.094 nan 8.150 nan 0.000 0.453 69 D N -1.280 119.149 120.400 0.048 0.000 2.525 69 D HA 0.460 5.100 4.640 0.000 0.000 0.229 69 D C 1.020 177.272 176.300 -0.079 0.000 1.202 69 D CA 0.446 54.464 54.000 0.031 0.000 0.828 69 D CB -0.210 40.699 40.800 0.181 0.000 1.008 69 D HN 0.180 nan 8.370 nan 0.000 0.493 70 A N 0.745 123.527 122.820 -0.064 0.000 1.930 70 A HA 0.115 4.435 4.320 0.000 0.000 0.217 70 A C 2.334 179.819 177.584 -0.166 0.000 1.175 70 A CA 1.594 53.572 52.037 -0.099 0.000 0.627 70 A CB -0.671 18.301 19.000 -0.046 0.000 0.815 70 A HN 0.385 nan 8.150 nan 0.000 0.443 71 A N -0.002 122.735 122.820 -0.140 0.000 1.877 71 A HA -0.154 4.166 4.320 0.000 0.000 0.216 71 A C 1.873 179.313 177.584 -0.241 0.000 1.186 71 A CA 1.943 53.892 52.037 -0.146 0.000 0.620 71 A CB -0.531 18.412 19.000 -0.095 0.000 0.822 71 A HN 0.507 nan 8.150 nan 0.000 0.443 72 E N 0.099 120.104 120.200 -0.325 0.000 2.110 72 E HA -0.021 4.329 4.350 0.000 0.000 0.193 72 E C 2.195 178.184 176.600 -1.018 0.000 0.988 72 E CA 1.262 57.342 56.400 -0.534 0.000 0.804 72 E CB -0.422 28.997 29.700 -0.467 0.000 0.745 72 E HN 0.596 nan 8.360 nan 0.000 0.458 73 A N 0.482 122.631 122.820 -1.119 0.000 1.877 73 A HA -0.188 4.133 4.320 0.000 0.000 0.216 73 A C 2.158 179.399 177.584 -0.572 0.000 1.186 73 A CA 1.752 53.011 52.037 -1.297 0.000 0.620 73 A CB -0.461 18.123 19.000 -0.693 0.000 0.822 73 A HN 0.243 nan 8.150 nan 0.000 0.443 74 M N 0.117 119.521 119.600 -0.327 0.000 2.175 74 M HA 0.031 4.511 4.480 0.000 0.000 0.264 74 M C 2.120 178.373 176.300 -0.078 0.000 1.063 74 M CA 1.496 56.723 55.300 -0.122 0.000 1.119 74 M CB -0.626 31.938 32.600 -0.061 0.000 1.377 74 M HN 0.383 nan 8.290 nan 0.000 0.415 75 A N -0.437 122.297 122.820 -0.144 0.000 1.902 75 A HA 0.045 4.365 4.320 0.000 0.000 0.217 75 A C 2.337 179.889 177.584 -0.053 0.000 1.181 75 A CA 1.961 53.951 52.037 -0.079 0.000 0.623 75 A CB -1.342 17.601 19.000 -0.096 0.000 0.818 75 A HN 0.594 nan 8.150 nan 0.000 0.443 76 A N -0.501 122.251 122.820 -0.112 0.000 1.930 76 A HA 0.053 4.373 4.320 0.000 0.000 0.217 76 A C 2.153 179.762 177.584 0.042 0.000 1.175 76 A CA 1.330 53.386 52.037 0.031 0.000 0.627 76 A CB -0.523 18.612 19.000 0.226 0.000 0.815 76 A HN 0.452 nan 8.150 nan 0.000 0.443 77 L N -0.814 120.400 121.223 -0.013 0.000 2.093 77 L HA -0.145 4.195 4.340 0.000 0.000 0.208 77 L C 2.784 179.605 176.870 -0.082 0.000 1.085 77 L CA 1.672 56.492 54.840 -0.033 0.000 0.755 77 L CB -0.720 41.309 42.059 -0.051 0.000 0.904 77 L HN 0.330 nan 8.230 nan 0.000 0.435 78 T N -0.840 113.717 114.554 0.006 0.000 2.708 78 T HA -0.192 4.159 4.350 0.000 0.000 0.266 78 T C 1.436 176.154 174.700 0.031 0.000 1.037 78 T CA 1.579 63.731 62.100 0.088 0.000 1.146 78 T CB -0.238 68.752 68.868 0.203 0.000 0.865 78 T HN 0.319 nan 8.240 nan 0.000 0.435 79 D N 0.805 121.223 120.400 0.029 0.000 2.104 79 D HA -0.074 4.567 4.640 0.000 0.000 0.194 79 D C 2.347 178.651 176.300 0.007 0.000 0.994 79 D CA 1.295 55.311 54.000 0.026 0.000 0.830 79 D CB -0.665 40.159 40.800 0.039 0.000 0.959 79 D HN 0.317 nan 8.370 nan 0.000 0.452 80 T N 1.037 115.589 114.554 -0.004 0.000 2.777 80 T HA -0.052 4.298 4.350 0.000 0.000 0.266 80 T C 2.228 176.895 174.700 -0.056 0.000 1.040 80 T CA 0.435 62.525 62.100 -0.018 0.000 1.141 80 T CB -0.265 68.600 68.868 -0.006 0.000 0.868 80 T HN 0.101 nan 8.240 nan 0.000 0.444 81 L N 0.705 121.861 121.223 -0.112 0.000 2.079 81 L HA -0.140 4.200 4.340 0.000 0.000 0.210 81 L C 2.944 179.768 176.870 -0.076 0.000 1.081 81 L CA 1.280 56.028 54.840 -0.153 0.000 0.752 81 L CB -0.583 41.279 42.059 -0.329 0.000 0.896 81 L HN 0.247 nan 8.230 nan 0.000 0.433 82 A N -0.231 122.569 122.820 -0.033 0.000 1.872 82 A HA -0.185 4.135 4.320 0.000 0.000 0.214 82 A C 2.329 179.910 177.584 -0.005 0.000 1.187 82 A CA 1.452 53.488 52.037 -0.001 0.000 0.614 82 A CB -0.300 18.712 19.000 0.021 0.000 0.826 82 A HN 0.265 nan 8.150 nan 0.000 0.442 83 K N -0.464 119.932 120.400 -0.006 0.000 2.211 83 K HA -0.066 4.254 4.320 0.000 0.000 0.203 83 K C 1.159 177.754 176.600 -0.008 0.000 1.050 83 K CA 1.108 57.394 56.287 -0.002 0.000 0.945 83 K CB 0.054 32.556 32.500 0.003 0.000 0.732 83 K HN 0.324 nan 8.250 nan 0.000 0.451 84 E N -0.491 119.698 120.200 -0.019 0.000 2.479 84 E HA 0.032 4.382 4.350 0.000 0.000 0.193 84 E C 0.700 177.286 176.600 -0.023 0.000 1.049 84 E CA 0.319 56.706 56.400 -0.022 0.000 0.870 84 E CB 0.693 30.373 29.700 -0.033 0.000 0.944 84 E HN 0.429 nan 8.360 nan 0.000 0.492 85 G N 1.718 110.506 108.800 -0.020 0.000 2.225 85 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 85 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 85 G C 0.857 175.742 174.900 -0.025 0.000 1.024 85 G CA 0.727 45.818 45.100 -0.015 0.000 0.784 85 G HN 0.342 nan 8.290 nan 0.000 0.507 86 L N -1.245 119.952 121.223 -0.044 0.000 2.221 86 L HA 0.584 4.924 4.340 0.000 0.000 0.202 86 L C 1.445 178.280 176.870 -0.058 0.000 1.074 86 L CA 1.288 56.088 54.840 -0.065 0.000 0.795 86 L CB -0.121 41.877 42.059 -0.102 0.000 0.960 86 L HN 0.756 nan 8.230 nan 0.000 0.458 87 A N -0.069 122.722 122.820 -0.048 0.000 2.586 87 A HA 0.616 4.936 4.320 0.000 0.000 0.291 87 A C -1.511 176.126 177.584 0.089 0.000 1.062 87 A CA -0.597 51.443 52.037 0.005 0.000 0.666 87 A CB 1.355 20.323 19.000 -0.052 0.000 1.281 87 A HN 0.177 nan 8.150 nan 0.000 0.421 88 E N 0.000 120.321 120.200 0.202 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.540 56.400 0.234 0.000 0.976 88 E CB 0.000 29.764 29.700 0.107 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440