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 1i5l_1_J DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.290 177.300 -0.016 0.000 0.000 3 P CA 0.000 63.093 63.100 -0.012 0.000 0.000 3 P CB 0.000 31.692 31.700 -0.014 0.000 0.000 4 R N 2.165 122.654 120.500 -0.018 0.000 2.573 4 R HA 0.485 4.825 4.340 -0.001 0.000 0.272 4 R C -1.710 174.569 176.300 -0.035 0.000 1.009 4 R CA -1.703 54.385 56.100 -0.021 0.000 1.059 4 R CB 0.366 30.657 30.300 -0.016 0.000 1.112 4 R HN 0.176 nan 8.270 nan 0.000 0.517 5 P HA -0.263 nan 4.420 nan 0.000 0.214 5 P C 1.062 178.305 177.300 -0.094 0.000 1.164 5 P CA 1.574 64.641 63.100 -0.054 0.000 0.942 5 P CB 0.053 31.729 31.700 -0.039 0.000 0.791 6 L N -0.963 120.203 121.223 -0.095 0.000 2.129 6 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 6 L C 1.812 178.579 176.870 -0.172 0.000 1.087 6 L CA 1.475 56.219 54.840 -0.161 0.000 0.757 6 L CB -0.925 41.099 42.059 -0.058 0.000 0.896 6 L HN 0.061 nan 8.230 nan 0.000 0.434 7 D N -0.785 119.567 120.400 -0.080 0.000 2.312 7 D HA -0.085 4.555 4.640 -0.001 0.000 0.211 7 D C 2.162 178.424 176.300 -0.064 0.000 0.964 7 D CA 0.859 54.831 54.000 -0.047 0.000 0.877 7 D CB 0.285 41.074 40.800 -0.018 0.000 0.924 7 D HN 0.211 nan 8.370 nan 0.000 0.515 8 V N 0.695 120.556 119.914 -0.089 0.000 2.878 8 V HA -0.047 4.073 4.120 -0.001 0.000 0.250 8 V C 2.490 178.520 176.094 -0.107 0.000 1.075 8 V CA 0.460 62.716 62.300 -0.074 0.000 1.096 8 V CB 0.022 31.811 31.823 -0.058 0.000 0.724 8 V HN 0.143 nan 8.190 nan 0.000 0.467 9 L N 0.510 121.608 121.223 -0.207 0.000 2.027 9 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 9 L C 2.595 179.326 176.870 -0.232 0.000 1.074 9 L CA 1.758 56.423 54.840 -0.292 0.000 0.745 9 L CB -0.698 41.004 42.059 -0.595 0.000 0.898 9 L HN 0.413 nan 8.230 nan 0.000 0.433 10 N N 1.037 119.588 118.700 -0.248 0.000 2.137 10 N HA -0.267 4.472 4.740 -0.001 0.000 0.190 10 N C 1.889 177.438 175.510 0.066 0.000 1.017 10 N CA 1.426 54.523 53.050 0.079 0.000 0.859 10 N CB -0.058 38.523 38.487 0.157 0.000 1.002 10 N HN 0.228 nan 8.380 nan 0.000 0.428 11 R N -0.218 120.286 120.500 0.007 0.000 2.339 11 R HA 0.132 4.471 4.340 -0.001 0.000 0.199 11 R C 0.465 176.774 176.300 0.015 0.000 1.018 11 R CA 0.555 56.663 56.100 0.013 0.000 1.036 11 R CB 0.137 30.435 30.300 -0.002 0.000 0.899 11 R HN 0.042 nan 8.270 nan 0.000 0.473 12 S N -0.113 115.597 115.700 0.016 0.000 2.749 12 S HA 0.250 4.720 4.470 -0.001 0.000 0.246 12 S C -0.092 174.537 174.600 0.047 0.000 1.023 12 S CA -0.527 57.687 58.200 0.023 0.000 1.012 12 S CB 0.431 63.635 63.200 0.007 0.000 0.942 12 S HN 0.158 nan 8.310 nan 0.000 0.531 13 L N 2.032 123.298 121.223 0.073 0.000 2.461 13 L HA 0.200 4.539 4.340 -0.001 0.000 0.272 13 L C 0.781 177.685 176.870 0.058 0.000 1.197 13 L CA 0.140 55.033 54.840 0.089 0.000 0.836 13 L CB 0.240 42.367 42.059 0.113 0.000 1.105 13 L HN 0.273 nan 8.230 nan 0.000 0.477 14 K N -0.617 119.815 120.400 0.052 0.000 3.349 14 K HA -0.197 4.123 4.320 -0.001 0.000 0.310 14 K C -0.031 176.589 176.600 0.034 0.000 1.267 14 K CA 0.895 57.205 56.287 0.038 0.000 0.920 14 K CB -1.542 30.976 32.500 0.031 0.000 1.240 14 K HN 0.785 nan 8.250 nan 0.000 0.453 15 S N -0.311 115.412 115.700 0.038 0.000 2.689 15 S HA 0.737 5.207 4.470 -0.001 0.000 0.306 15 S C -2.856 171.766 174.600 0.037 0.000 1.104 15 S CA -1.582 56.638 58.200 0.033 0.000 0.973 15 S CB 2.706 65.924 63.200 0.030 0.000 1.121 15 S HN -0.087 nan 8.310 nan 0.000 0.523 16 P HA 0.490 nan 4.420 nan 0.000 0.284 16 P C -0.637 176.690 177.300 0.045 0.000 1.253 16 P CA -0.396 62.728 63.100 0.040 0.000 0.800 16 P CB 1.314 33.036 31.700 0.036 0.000 0.961 17 V N 0.508 120.454 119.914 0.054 0.000 3.206 17 V HA 0.645 4.764 4.120 -0.001 0.000 0.305 17 V C -0.903 175.237 176.094 0.077 0.000 1.257 17 V CA -1.137 61.201 62.300 0.063 0.000 1.057 17 V CB 2.065 33.922 31.823 0.058 0.000 1.075 17 V HN 0.334 nan 8.190 nan 0.000 0.443 18 I N 1.090 121.717 120.570 0.095 0.000 2.509 18 I HA 0.712 4.881 4.170 -0.001 0.000 0.293 18 I C -1.079 175.076 176.117 0.062 0.000 1.020 18 I CA -1.025 60.332 61.300 0.096 0.000 1.088 18 I CB 2.253 40.331 38.000 0.129 0.000 1.267 18 I HN 0.515 nan 8.210 nan 0.000 0.430 19 V N 6.066 125.981 119.914 0.000 0.000 2.588 19 V HA 0.506 4.625 4.120 -0.001 0.000 0.304 19 V C -0.270 175.680 176.094 -0.241 0.000 1.042 19 V CA -0.731 61.504 62.300 -0.109 0.000 0.877 19 V CB 2.036 33.830 31.823 -0.048 0.000 0.996 19 V HN 0.685 nan 8.190 nan 0.000 0.425 20 R N 3.895 124.053 120.500 -0.571 0.000 2.589 20 R HA 0.813 5.153 4.340 -0.001 0.000 0.293 20 R C -1.415 174.705 176.300 -0.300 0.000 0.963 20 R CA -0.565 55.209 56.100 -0.543 0.000 0.905 20 R CB 1.358 31.021 30.300 -1.061 0.000 1.144 20 R HN 0.709 nan 8.270 nan 0.000 0.459 21 L N 2.481 123.619 121.223 -0.142 0.000 2.286 21 L HA 0.470 4.810 4.340 -0.001 0.000 0.265 21 L C -0.009 176.834 176.870 -0.044 0.000 1.012 21 L CA -1.205 53.592 54.840 -0.073 0.000 0.818 21 L CB 1.838 43.886 42.059 -0.018 0.000 1.337 21 L HN 0.532 nan 8.230 nan 0.000 0.438 22 K N 1.513 121.899 120.400 -0.023 0.000 2.079 22 K HA 0.227 4.546 4.320 -0.001 0.000 0.255 22 K C 0.455 177.055 176.600 -0.000 0.000 1.114 22 K CA 0.411 56.694 56.287 -0.007 0.000 1.056 22 K CB -0.037 32.462 32.500 -0.002 0.000 1.176 22 K HN 0.936 nan 8.250 nan 0.000 0.353 23 G N 0.385 109.185 108.800 0.001 0.000 4.106 23 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.220 23 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.220 23 G C 0.639 175.542 174.900 0.004 0.000 0.853 23 G CA 0.032 45.136 45.100 0.006 0.000 0.920 23 G HN 0.655 nan 8.290 nan 0.000 0.715 24 G N -0.299 108.500 108.800 -0.002 0.000 2.195 24 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.246 24 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.246 24 G C 0.480 175.373 174.900 -0.011 0.000 0.984 24 G CA 0.453 45.551 45.100 -0.003 0.000 0.633 24 G HN 0.641 nan 8.290 nan 0.000 0.525 25 R N 1.344 121.844 120.500 -0.001 0.000 2.438 25 R HA 0.451 4.791 4.340 -0.001 0.000 0.287 25 R C 0.017 176.331 176.300 0.024 0.000 1.077 25 R CA 0.266 56.373 56.100 0.011 0.000 1.034 25 R CB 0.529 30.860 30.300 0.050 0.000 0.993 25 R HN 0.611 nan 8.270 nan 0.000 0.459 26 E N 2.033 122.234 120.200 0.002 0.000 2.288 26 E HA 0.404 4.753 4.350 -0.001 0.000 0.268 26 E C -0.975 175.645 176.600 0.034 0.000 0.885 26 E CA -0.634 55.783 56.400 0.028 0.000 0.767 26 E CB 1.738 31.419 29.700 -0.033 0.000 1.220 26 E HN 0.219 nan 8.360 nan 0.000 0.427 27 F N 0.749 120.659 119.950 -0.067 0.000 2.541 27 F HA 0.572 5.099 4.527 0.000 0.000 0.331 27 F C 0.179 175.963 175.800 -0.026 0.000 1.057 27 F CA -0.728 57.249 58.000 -0.039 0.000 0.975 27 F CB 1.929 40.908 39.000 -0.035 0.000 1.246 27 F HN 0.189 nan 8.300 nan 0.000 0.484 28 R N 0.248 120.846 120.500 0.162 0.000 2.651 28 R HA 0.734 5.073 4.340 -0.001 0.000 0.278 28 R C -0.945 175.423 176.300 0.113 0.000 1.010 28 R CA -0.610 55.549 56.100 0.099 0.000 0.896 28 R CB 2.109 32.432 30.300 0.040 0.000 1.211 28 R HN 0.918 nan 8.270 nan 0.000 0.456 29 G N 0.507 109.361 108.800 0.091 0.000 2.320 29 G HA2 0.084 4.043 3.960 -0.001 0.000 0.297 29 G HA3 0.084 4.043 3.960 -0.001 0.000 0.297 29 G C -1.475 173.464 174.900 0.064 0.000 1.344 29 G CA -0.803 44.345 45.100 0.081 0.000 0.851 29 G HN 0.396 nan 8.290 nan 0.000 0.567 30 T N 1.134 115.721 114.554 0.055 0.000 2.749 30 T HA 0.405 4.755 4.350 -0.001 0.000 0.295 30 T C 0.287 175.016 174.700 0.049 0.000 0.936 30 T CA -0.128 62.001 62.100 0.047 0.000 1.060 30 T CB 1.114 70.005 68.868 0.039 0.000 0.904 30 T HN 0.675 nan 8.240 nan 0.000 0.500 31 L N 3.780 125.035 121.223 0.052 0.000 2.500 31 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 31 L C 0.756 177.666 176.870 0.067 0.000 1.149 31 L CA 0.456 55.333 54.840 0.062 0.000 0.897 31 L CB 0.362 42.462 42.059 0.068 0.000 1.178 31 L HN 0.626 nan 8.230 nan 0.000 0.473 32 D N 2.423 122.858 120.400 0.059 0.000 2.379 32 D HA 0.292 4.932 4.640 -0.001 0.000 0.218 32 D C 0.493 176.818 176.300 0.043 0.000 1.006 32 D CA 0.924 54.950 54.000 0.045 0.000 0.893 32 D CB 0.615 41.430 40.800 0.025 0.000 1.019 32 D HN 0.658 nan 8.370 nan 0.000 0.503 33 G N -1.698 107.137 108.800 0.059 0.000 2.687 33 G HA2 0.547 4.507 3.960 -0.001 0.000 0.291 33 G HA3 0.547 4.507 3.960 -0.001 0.000 0.291 33 G C -1.798 173.179 174.900 0.129 0.000 1.420 33 G CA -0.439 44.668 45.100 0.012 0.000 0.796 33 G HN 0.173 nan 8.290 nan 0.000 0.485 34 Y N -1.397 118.900 120.300 -0.004 0.000 2.774 34 Y HA 0.705 5.255 4.550 -0.001 0.000 0.346 34 Y C -1.566 174.332 175.900 -0.003 0.000 1.222 34 Y CA -0.830 57.267 58.100 -0.004 0.000 1.088 34 Y CB 1.116 39.574 38.460 -0.002 0.000 1.354 34 Y HN 0.895 nan 8.280 nan 0.000 0.455 35 D N 0.263 120.806 120.400 0.238 0.000 2.825 35 D HA 0.222 4.861 4.640 -0.001 0.000 0.327 35 D C 0.189 176.573 176.300 0.140 0.000 1.277 35 D CA -0.514 53.544 54.000 0.098 0.000 0.950 35 D CB 0.932 41.748 40.800 0.028 0.000 1.438 35 D HN 0.641 nan 8.370 nan 0.000 0.526 36 I N 0.361 120.929 120.570 -0.002 0.000 2.151 36 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 36 I C 1.832 177.854 176.117 -0.159 0.000 1.080 36 I CA 1.713 62.941 61.300 -0.119 0.000 1.339 36 I CB -0.528 37.309 38.000 -0.271 0.000 1.039 36 I HN 0.391 nan 8.210 nan 0.000 0.409 37 H N -0.444 118.653 119.070 0.045 0.000 2.556 37 H HA 0.107 4.663 4.556 -0.001 0.000 0.268 37 H C 1.340 176.688 175.328 0.033 0.000 0.996 37 H CA 0.794 56.860 56.048 0.030 0.000 1.157 37 H CB -0.247 29.526 29.762 0.017 0.000 1.355 37 H HN 0.372 nan 8.280 nan 0.000 0.597 38 M N 0.654 120.333 119.600 0.132 0.000 2.808 38 M HA -0.202 4.278 4.480 -0.001 0.000 0.212 38 M C -1.109 175.246 176.300 0.093 0.000 0.518 38 M CA 0.034 55.395 55.300 0.102 0.000 0.702 38 M CB -0.757 31.877 32.600 0.058 0.000 2.583 38 M HN 0.133 nan 8.290 nan 0.000 0.608 39 N N 1.675 120.442 118.700 0.111 0.000 2.520 39 N HA 0.542 5.282 4.740 -0.001 0.000 0.273 39 N C -0.452 175.098 175.510 0.065 0.000 1.155 39 N CA 0.269 53.357 53.050 0.064 0.000 0.967 39 N CB 0.730 39.254 38.487 0.061 0.000 1.092 39 N HN 0.440 nan 8.380 nan 0.000 0.457 40 L N 0.715 121.948 121.223 0.018 0.000 2.313 40 L HA 0.671 5.011 4.340 -0.001 0.000 0.268 40 L C -0.263 176.601 176.870 -0.011 0.000 1.010 40 L CA -1.119 53.735 54.840 0.023 0.000 0.814 40 L CB 1.675 43.729 42.059 -0.008 0.000 1.304 40 L HN 0.044 nan 8.230 nan 0.000 0.441 41 V N 2.618 122.536 119.914 0.008 0.000 2.569 41 V HA 0.480 4.599 4.120 -0.001 0.000 0.301 41 V C -0.397 175.699 176.094 0.005 0.000 1.044 41 V CA -0.328 61.968 62.300 -0.006 0.000 0.874 41 V CB 1.945 33.769 31.823 0.001 0.000 1.002 41 V HN 0.479 nan 8.190 nan 0.000 0.424 42 L N 5.316 126.536 121.223 -0.006 0.000 2.354 42 L HA 0.697 5.036 4.340 -0.001 0.000 0.269 42 L C -0.835 176.056 176.870 0.035 0.000 1.005 42 L CA -0.670 54.183 54.840 0.022 0.000 0.819 42 L CB 2.302 44.379 42.059 0.030 0.000 1.311 42 L HN 0.393 nan 8.230 nan 0.000 0.423 43 L N 0.753 122.002 121.223 0.043 0.000 2.342 43 L HA 0.420 4.760 4.340 -0.001 0.000 0.271 43 L C -0.681 176.219 176.870 0.050 0.000 1.008 43 L CA -0.735 54.129 54.840 0.041 0.000 0.818 43 L CB 1.741 43.818 42.059 0.030 0.000 1.296 43 L HN 0.609 nan 8.230 nan 0.000 0.427 44 D N 1.242 121.670 120.400 0.047 0.000 2.802 44 D HA -0.133 4.507 4.640 -0.001 0.000 0.229 44 D C -0.324 176.011 176.300 0.057 0.000 1.203 44 D CA 1.051 55.078 54.000 0.044 0.000 0.712 44 D CB -0.513 40.307 40.800 0.032 0.000 0.973 44 D HN 0.641 nan 8.370 nan 0.000 0.407 45 A N 0.907 123.779 122.820 0.086 0.000 2.320 45 A HA 0.714 5.034 4.320 -0.001 0.000 0.334 45 A C 0.189 177.814 177.584 0.068 0.000 1.147 45 A CA -0.665 51.446 52.037 0.122 0.000 0.820 45 A CB 1.366 20.516 19.000 0.250 0.000 1.218 45 A HN 0.183 nan 8.150 nan 0.000 0.482 46 E N 0.334 120.535 120.200 0.003 0.000 2.256 46 E HA 0.367 4.716 4.350 -0.001 0.000 0.267 46 E C -1.106 175.280 176.600 -0.357 0.000 0.892 46 E CA -0.620 55.706 56.400 -0.123 0.000 0.775 46 E CB 2.304 31.956 29.700 -0.080 0.000 1.207 46 E HN 0.712 nan 8.360 nan 0.000 0.420 47 E N 3.467 123.370 120.200 -0.496 0.000 2.167 47 E HA 0.257 4.606 4.350 -0.001 0.000 0.284 47 E C -0.896 175.490 176.600 -0.357 0.000 1.016 47 E CA -0.265 55.692 56.400 -0.737 0.000 0.817 47 E CB 0.594 29.913 29.700 -0.635 0.000 1.080 47 E HN 0.376 nan 8.360 nan 0.000 0.397 48 I N 3.705 124.120 120.570 -0.259 0.000 2.530 48 I HA 0.250 4.420 4.170 -0.001 0.000 0.297 48 I C -0.514 175.548 176.117 -0.091 0.000 1.011 48 I CA -1.008 60.215 61.300 -0.129 0.000 1.107 48 I CB 1.909 39.862 38.000 -0.079 0.000 1.285 48 I HN 0.503 nan 8.210 nan 0.000 0.436 49 Q N 5.516 125.278 119.800 -0.063 0.000 2.347 49 Q HA 0.300 4.640 4.340 -0.001 0.000 0.265 49 Q C -0.671 175.314 176.000 -0.025 0.000 1.024 49 Q CA -0.299 55.479 55.803 -0.041 0.000 0.731 49 Q CB 0.838 29.550 28.738 -0.042 0.000 1.245 49 Q HN 0.576 nan 8.270 nan 0.000 0.472 50 N N 3.939 122.631 118.700 -0.014 0.000 2.691 50 N HA -0.314 4.426 4.740 -0.001 0.000 0.277 50 N C 0.486 175.993 175.510 -0.004 0.000 1.029 50 N CA 0.717 53.765 53.050 -0.003 0.000 0.798 50 N CB -0.579 37.908 38.487 0.001 0.000 0.922 50 N HN 1.091 nan 8.380 nan 0.000 0.562 51 G N -0.512 108.285 108.800 -0.004 0.000 2.245 51 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.264 51 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.264 51 G C -0.090 174.803 174.900 -0.012 0.000 0.985 51 G CA 0.711 45.809 45.100 -0.004 0.000 0.625 51 G HN 0.537 nan 8.290 nan 0.000 0.536 52 E N 0.147 120.336 120.200 -0.019 0.000 2.214 52 E HA 0.560 4.910 4.350 -0.001 0.000 0.274 52 E C 0.330 176.907 176.600 -0.038 0.000 0.977 52 E CA -0.708 55.678 56.400 -0.024 0.000 0.827 52 E CB 2.376 32.063 29.700 -0.021 0.000 1.130 52 E HN 0.131 nan 8.360 nan 0.000 0.394 53 V N 2.097 121.987 119.914 -0.040 0.000 2.881 53 V HA 0.046 4.166 4.120 -0.001 0.000 0.303 53 V C 1.095 177.151 176.094 -0.063 0.000 1.070 53 V CA -0.023 62.243 62.300 -0.057 0.000 1.074 53 V CB 1.418 33.213 31.823 -0.047 0.000 1.012 53 V HN 0.570 nan 8.190 nan 0.000 0.482 54 V N 2.782 122.643 119.914 -0.088 0.000 3.137 54 V HA 0.315 4.434 4.120 -0.001 0.000 0.236 54 V C 0.856 176.902 176.094 -0.080 0.000 1.260 54 V CA 0.571 62.821 62.300 -0.084 0.000 1.244 54 V CB 0.217 31.977 31.823 -0.105 0.000 1.016 54 V HN 0.868 nan 8.190 nan 0.000 0.477 55 R N -0.626 119.813 120.500 -0.101 0.000 3.712 55 R HA 0.639 4.978 4.340 -0.001 0.000 0.250 55 R C -1.300 174.957 176.300 -0.071 0.000 1.123 55 R CA -0.742 55.312 56.100 -0.077 0.000 0.904 55 R CB 1.559 31.811 30.300 -0.079 0.000 1.585 55 R HN 0.039 nan 8.270 nan 0.000 0.418 56 K N 0.275 120.646 120.400 -0.048 0.000 2.625 56 K HA 0.449 4.769 4.320 -0.001 0.000 0.284 56 K C -1.933 174.673 176.600 0.010 0.000 0.984 56 K CA -0.696 55.577 56.287 -0.022 0.000 0.865 56 K CB 2.885 35.378 32.500 -0.012 0.000 1.468 56 K HN 0.366 nan 8.250 nan 0.000 0.407 57 V N -1.613 118.323 119.914 0.037 0.000 2.809 57 V HA 0.289 4.409 4.120 -0.001 0.000 0.290 57 V C 0.763 176.892 176.094 0.058 0.000 1.305 57 V CA -0.595 61.739 62.300 0.057 0.000 0.939 57 V CB 1.037 32.919 31.823 0.099 0.000 1.081 57 V HN 0.967 nan 8.190 nan 0.000 0.439 58 G N 3.026 111.850 108.800 0.040 0.000 2.550 58 G HA2 0.117 4.076 3.960 -0.001 0.000 0.222 58 G HA3 0.117 4.076 3.960 -0.001 0.000 0.222 58 G C 0.549 175.473 174.900 0.040 0.000 1.113 58 G CA 1.477 46.597 45.100 0.034 0.000 0.748 58 G HN 1.958 nan 8.290 nan 0.000 0.585 59 S N -2.490 113.239 115.700 0.047 0.000 2.586 59 S HA 0.520 4.990 4.470 -0.001 0.000 0.277 59 S C -1.158 173.466 174.600 0.040 0.000 1.131 59 S CA -0.382 57.843 58.200 0.042 0.000 0.848 59 S CB 1.752 64.967 63.200 0.024 0.000 1.091 59 S HN 1.215 nan 8.310 nan 0.000 0.453 60 V N -1.461 118.464 119.914 0.017 0.000 3.049 60 V HA 0.949 5.069 4.120 -0.001 0.000 0.309 60 V C -1.046 175.010 176.094 -0.063 0.000 1.148 60 V CA -0.925 61.361 62.300 -0.024 0.000 0.990 60 V CB 1.608 33.389 31.823 -0.069 0.000 1.039 60 V HN 0.997 nan 8.190 nan 0.000 0.430 61 V N 4.134 124.007 119.914 -0.070 0.000 2.350 61 V HA 0.515 4.635 4.120 -0.001 0.000 0.285 61 V C -0.200 175.834 176.094 -0.101 0.000 1.014 61 V CA -0.216 62.044 62.300 -0.067 0.000 0.831 61 V CB 1.152 32.953 31.823 -0.037 0.000 1.000 61 V HN 0.768 nan 8.190 nan 0.000 0.433 62 I N 4.999 125.492 120.570 -0.129 0.000 2.331 62 I HA 0.454 4.624 4.170 -0.001 0.000 0.292 62 I C 0.668 176.733 176.117 -0.086 0.000 0.998 62 I CA -0.593 60.614 61.300 -0.154 0.000 1.267 62 I CB 0.968 38.825 38.000 -0.238 0.000 1.386 62 I HN 0.384 nan 8.210 nan 0.000 0.476 63 R N 4.069 124.525 120.500 -0.073 0.000 2.449 63 R HA 0.086 4.426 4.340 -0.001 0.000 0.296 63 R C 1.214 177.494 176.300 -0.035 0.000 1.047 63 R CA 0.142 56.215 56.100 -0.045 0.000 1.018 63 R CB 1.013 31.285 30.300 -0.047 0.000 0.962 63 R HN 0.952 nan 8.270 nan 0.000 0.428 64 G N 2.408 111.205 108.800 -0.004 0.000 2.440 64 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 64 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 64 G C 1.082 175.985 174.900 0.006 0.000 1.154 64 G CA 0.603 45.712 45.100 0.015 0.000 0.767 64 G HN 0.610 nan 8.290 nan 0.000 0.552 65 D N 0.122 120.521 120.400 -0.002 0.000 2.280 65 D HA -0.098 4.541 4.640 -0.001 0.000 0.206 65 D C 2.268 178.562 176.300 -0.010 0.000 0.988 65 D CA 1.416 55.412 54.000 -0.006 0.000 0.886 65 D CB -0.232 40.554 40.800 -0.022 0.000 0.914 65 D HN 0.281 nan 8.370 nan 0.000 0.473 66 T N -0.694 113.848 114.554 -0.021 0.000 3.054 66 T HA 0.082 4.432 4.350 -0.001 0.000 0.259 66 T C 0.776 175.456 174.700 -0.033 0.000 1.092 66 T CA -0.110 61.974 62.100 -0.028 0.000 1.121 66 T CB 0.519 69.361 68.868 -0.043 0.000 0.912 66 T HN -0.109 nan 8.240 nan 0.000 0.489 67 V N 1.776 121.671 119.914 -0.032 0.000 2.775 67 V HA 0.145 4.264 4.120 -0.001 0.000 0.299 67 V C 1.230 177.316 176.094 -0.012 0.000 1.062 67 V CA 0.071 62.348 62.300 -0.039 0.000 1.063 67 V CB 1.615 33.422 31.823 -0.028 0.000 0.994 67 V HN 0.069 nan 8.190 nan 0.000 0.483 68 V N 3.164 123.061 119.914 -0.028 0.000 2.911 68 V HA 0.334 4.454 4.120 -0.001 0.000 0.237 68 V C 0.067 176.260 176.094 0.165 0.000 1.156 68 V CA 0.859 63.187 62.300 0.046 0.000 1.180 68 V CB 0.576 32.415 31.823 0.027 0.000 0.932 68 V HN 0.856 nan 8.190 nan 0.000 0.483 69 F N -1.981 117.972 119.950 0.006 0.000 2.741 69 F HA 0.813 5.339 4.527 -0.001 0.000 0.311 69 F C -1.649 174.152 175.800 0.002 0.000 1.149 69 F CA -1.488 56.512 58.000 0.001 0.000 0.930 69 F CB 1.393 40.394 39.000 0.002 0.000 1.312 69 F HN -0.311 nan 8.300 nan 0.000 0.450 70 V N 1.871 122.038 119.914 0.421 0.000 2.569 70 V HA 0.687 4.807 4.120 -0.001 0.000 0.301 70 V C -0.949 175.316 176.094 0.284 0.000 1.044 70 V CA -0.466 61.988 62.300 0.257 0.000 0.874 70 V CB 1.403 33.281 31.823 0.091 0.000 1.002 70 V HN 1.022 nan 8.190 nan 0.000 0.424 71 S N 6.420 122.293 115.700 0.287 0.000 2.521 71 S HA 0.703 5.173 4.470 -0.001 0.000 0.295 71 S C -2.840 171.825 174.600 0.107 0.000 1.098 71 S CA -1.575 56.726 58.200 0.169 0.000 0.999 71 S CB 2.341 65.653 63.200 0.186 0.000 1.034 71 S HN 0.581 nan 8.310 nan 0.000 0.483 72 P HA 0.283 nan 4.420 nan 0.000 0.268 72 P C -1.360 175.969 177.300 0.049 0.000 1.204 72 P CA -0.268 62.858 63.100 0.044 0.000 0.768 72 P CB 0.741 32.455 31.700 0.024 0.000 0.842 73 A N 5.093 127.942 122.820 0.049 0.000 2.340 73 A HA 0.647 4.966 4.320 -0.001 0.000 0.297 73 A C -2.011 175.593 177.584 0.034 0.000 1.195 73 A CA -1.212 50.853 52.037 0.046 0.000 0.769 73 A CB 0.502 19.537 19.000 0.059 0.000 1.163 73 A HN 0.434 nan 8.150 nan 0.000 0.472 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.112 63.100 0.020 0.000 0.800 74 P CB 0.000 31.709 31.700 0.016 0.000 0.726