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_E DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 0.000 177.296 177.300 -0.006 0.000 0.000 3 P CA 0.000 63.097 63.100 -0.006 0.000 0.000 3 P CB 0.000 31.695 31.700 -0.008 0.000 0.000 4 R N -0.021 120.474 120.500 -0.009 0.000 2.628 4 R HA 0.592 4.933 4.340 0.001 0.000 0.288 4 R C -2.337 173.951 176.300 -0.021 0.000 0.980 4 R CA -1.857 54.238 56.100 -0.009 0.000 0.891 4 R CB 1.189 31.488 30.300 -0.002 0.000 1.188 4 R HN 0.030 nan 8.270 nan 0.000 0.450 5 P HA -0.120 nan 4.420 nan 0.000 0.216 5 P C 0.763 178.016 177.300 -0.078 0.000 1.150 5 P CA 1.225 64.301 63.100 -0.040 0.000 0.843 5 P CB 0.117 31.801 31.700 -0.026 0.000 0.787 6 L N -1.025 120.154 121.223 -0.072 0.000 2.265 6 L HA -0.197 4.144 4.340 0.001 0.000 0.215 6 L C 1.733 178.517 176.870 -0.144 0.000 1.117 6 L CA 1.371 56.132 54.840 -0.133 0.000 0.782 6 L CB -0.885 41.172 42.059 -0.003 0.000 0.914 6 L HN -0.014 nan 8.230 nan 0.000 0.441 7 D N -0.471 119.892 120.400 -0.063 0.000 2.097 7 D HA -0.154 4.487 4.640 0.001 0.000 0.197 7 D C 2.285 178.548 176.300 -0.062 0.000 0.984 7 D CA 0.976 54.955 54.000 -0.035 0.000 0.826 7 D CB -0.137 40.656 40.800 -0.013 0.000 0.973 7 D HN 0.006 nan 8.370 nan 0.000 0.460 8 V N 0.653 120.523 119.914 -0.073 0.000 2.490 8 V HA -0.185 3.936 4.120 0.001 0.000 0.250 8 V C 2.265 178.295 176.094 -0.106 0.000 1.061 8 V CA 0.891 63.150 62.300 -0.068 0.000 1.064 8 V CB -0.334 31.457 31.823 -0.054 0.000 0.670 8 V HN 0.172 nan 8.190 nan 0.000 0.461 9 L N 0.912 122.013 121.223 -0.203 0.000 1.994 9 L HA -0.183 4.158 4.340 0.001 0.000 0.208 9 L C 2.375 179.073 176.870 -0.287 0.000 1.071 9 L CA 2.100 56.740 54.840 -0.333 0.000 0.745 9 L CB -1.106 40.549 42.059 -0.673 0.000 0.892 9 L HN 0.402 nan 8.230 nan 0.000 0.431 10 N N 0.124 118.674 118.700 -0.250 0.000 2.166 10 N HA -0.215 4.525 4.740 0.001 0.000 0.186 10 N C 1.896 177.427 175.510 0.036 0.000 1.019 10 N CA 1.164 54.240 53.050 0.043 0.000 0.856 10 N CB -0.010 38.567 38.487 0.150 0.000 0.993 10 N HN 0.343 nan 8.380 nan 0.000 0.426 11 R N -0.326 120.170 120.500 -0.007 0.000 2.328 11 R HA 0.104 4.445 4.340 0.001 0.000 0.207 11 R C 1.218 177.521 176.300 0.005 0.000 1.056 11 R CA 0.640 56.742 56.100 0.003 0.000 1.016 11 R CB 0.125 30.420 30.300 -0.008 0.000 0.872 11 R HN 0.102 nan 8.270 nan 0.000 0.471 12 S N 0.086 115.785 115.700 -0.002 0.000 2.554 12 S HA 0.219 4.690 4.470 0.001 0.000 0.226 12 S C 0.218 174.836 174.600 0.030 0.000 0.980 12 S CA -0.365 57.840 58.200 0.007 0.000 0.939 12 S CB 0.353 63.549 63.200 -0.008 0.000 0.832 12 S HN 0.149 nan 8.310 nan 0.000 0.486 13 L N 2.335 123.589 121.223 0.051 0.000 2.513 13 L HA 0.129 4.470 4.340 0.001 0.000 0.272 13 L C 0.790 177.687 176.870 0.045 0.000 1.187 13 L CA 0.343 55.225 54.840 0.069 0.000 0.895 13 L CB 0.149 42.263 42.059 0.092 0.000 1.147 13 L HN 0.293 nan 8.230 nan 0.000 0.483 14 K N -0.360 120.064 120.400 0.041 0.000 3.548 14 K HA -0.156 4.165 4.320 0.001 0.000 0.296 14 K C 0.039 176.655 176.600 0.027 0.000 1.324 14 K CA 0.904 57.209 56.287 0.030 0.000 0.976 14 K CB -1.324 31.191 32.500 0.026 0.000 1.294 14 K HN 0.775 nan 8.250 nan 0.000 0.464 15 S N 0.491 116.207 115.700 0.028 0.000 2.638 15 S HA 0.668 5.138 4.470 0.001 0.000 0.298 15 S C -2.555 172.061 174.600 0.028 0.000 1.111 15 S CA -1.538 56.677 58.200 0.025 0.000 1.027 15 S CB 2.171 65.384 63.200 0.022 0.000 1.064 15 S HN -0.079 nan 8.310 nan 0.000 0.525 16 P HA 0.349 nan 4.420 nan 0.000 0.272 16 P C -0.374 176.948 177.300 0.037 0.000 1.223 16 P CA -0.269 62.851 63.100 0.033 0.000 0.784 16 P CB 0.862 32.580 31.700 0.031 0.000 0.923 17 V N -0.374 119.568 119.914 0.045 0.000 3.232 17 V HA 0.635 4.756 4.120 0.001 0.000 0.303 17 V C -1.016 175.117 176.094 0.065 0.000 1.311 17 V CA -1.110 61.221 62.300 0.052 0.000 1.061 17 V CB 2.043 33.893 31.823 0.044 0.000 1.085 17 V HN 0.327 nan 8.190 nan 0.000 0.447 18 I N 1.495 122.111 120.570 0.076 0.000 2.447 18 I HA 0.639 4.810 4.170 0.001 0.000 0.287 18 I C -0.889 175.260 176.117 0.052 0.000 1.023 18 I CA -0.924 60.423 61.300 0.079 0.000 1.083 18 I CB 1.958 40.020 38.000 0.103 0.000 1.245 18 I HN 0.456 nan 8.210 nan 0.000 0.434 19 V N 5.991 125.921 119.914 0.026 0.000 2.513 19 V HA 0.498 4.619 4.120 0.001 0.000 0.299 19 V C -0.086 175.922 176.094 -0.144 0.000 1.035 19 V CA -0.714 61.556 62.300 -0.051 0.000 0.889 19 V CB 2.071 33.897 31.823 0.006 0.000 0.988 19 V HN 0.669 nan 8.190 nan 0.000 0.440 20 R N 3.759 124.014 120.500 -0.408 0.000 2.532 20 R HA 0.793 5.134 4.340 0.001 0.000 0.295 20 R C -1.329 174.805 176.300 -0.276 0.000 0.968 20 R CA -0.342 55.468 56.100 -0.482 0.000 0.916 20 R CB 1.144 30.734 30.300 -1.184 0.000 1.124 20 R HN 0.723 nan 8.270 nan 0.000 0.463 21 L N 2.726 123.865 121.223 -0.139 0.000 2.323 21 L HA 0.551 4.892 4.340 0.001 0.000 0.265 21 L C 0.103 176.947 176.870 -0.044 0.000 1.012 21 L CA -1.325 53.479 54.840 -0.059 0.000 0.820 21 L CB 1.857 43.925 42.059 0.016 0.000 1.334 21 L HN 0.551 nan 8.230 nan 0.000 0.427 22 K N 0.366 120.753 120.400 -0.020 0.000 2.344 22 K HA 0.161 4.482 4.320 0.001 0.000 0.260 22 K C 1.047 177.644 176.600 -0.004 0.000 0.988 22 K CA 0.759 57.042 56.287 -0.007 0.000 0.909 22 K CB 0.114 32.615 32.500 0.001 0.000 0.968 22 K HN 0.915 nan 8.250 nan 0.000 0.505 23 G N -0.140 108.660 108.800 0.000 0.000 2.302 23 G HA2 -0.343 3.618 3.960 0.001 0.000 0.263 23 G HA3 -0.343 3.618 3.960 0.001 0.000 0.263 23 G C 0.820 175.717 174.900 -0.005 0.000 0.995 23 G CA 1.007 46.107 45.100 -0.000 0.000 0.622 23 G HN 1.148 nan 8.290 nan 0.000 0.538 24 G N -1.037 107.756 108.800 -0.011 0.000 2.699 24 G HA2 -0.135 3.826 3.960 0.001 0.000 0.198 24 G HA3 -0.135 3.826 3.960 0.001 0.000 0.198 24 G C 0.436 175.317 174.900 -0.033 0.000 1.033 24 G CA 0.587 45.677 45.100 -0.016 0.000 0.728 24 G HN 0.873 nan 8.290 nan 0.000 0.484 25 R N 1.252 121.729 120.500 -0.037 0.000 2.694 25 R HA 0.552 4.893 4.340 0.001 0.000 0.268 25 R C -0.139 176.123 176.300 -0.064 0.000 1.061 25 R CA 0.449 56.511 56.100 -0.063 0.000 1.133 25 R CB 0.519 30.779 30.300 -0.067 0.000 1.020 25 R HN 0.452 nan 8.270 nan 0.000 0.475 26 E N 0.605 120.739 120.200 -0.109 0.000 2.336 26 E HA 0.411 4.762 4.350 0.001 0.000 0.267 26 E C -1.398 175.119 176.600 -0.137 0.000 0.906 26 E CA -0.674 55.681 56.400 -0.076 0.000 0.781 26 E CB 1.818 31.478 29.700 -0.066 0.000 1.261 26 E HN 0.253 nan 8.360 nan 0.000 0.436 27 F N 0.588 120.507 119.950 -0.052 0.000 2.556 27 F HA 0.478 5.005 4.527 0.000 0.000 0.314 27 F C -0.300 175.487 175.800 -0.021 0.000 1.106 27 F CA -0.649 57.332 58.000 -0.031 0.000 0.911 27 F CB 1.928 40.910 39.000 -0.031 0.000 1.190 27 F HN 0.109 nan 8.300 nan 0.000 0.448 28 R N 1.933 122.544 120.500 0.185 0.000 2.561 28 R HA 0.834 5.175 4.340 0.001 0.000 0.297 28 R C -0.401 175.973 176.300 0.123 0.000 0.969 28 R CA -0.914 55.257 56.100 0.117 0.000 0.879 28 R CB 2.059 32.392 30.300 0.057 0.000 1.178 28 R HN 0.891 nan 8.270 nan 0.000 0.445 29 G N 0.326 109.181 108.800 0.092 0.000 2.323 29 G HA2 0.038 3.999 3.960 0.001 0.000 0.291 29 G HA3 0.038 3.999 3.960 0.001 0.000 0.291 29 G C -1.310 173.621 174.900 0.052 0.000 1.278 29 G CA -0.809 44.335 45.100 0.072 0.000 0.860 29 G HN 0.341 nan 8.290 nan 0.000 0.504 30 T N 1.166 115.745 114.554 0.041 0.000 2.761 30 T HA 0.415 4.765 4.350 0.001 0.000 0.296 30 T C 0.196 174.914 174.700 0.030 0.000 0.934 30 T CA -0.039 62.081 62.100 0.033 0.000 1.091 30 T CB 1.056 69.942 68.868 0.028 0.000 0.896 30 T HN 0.709 nan 8.240 nan 0.000 0.515 31 L N 3.752 124.996 121.223 0.035 0.000 2.369 31 L HA 0.291 4.632 4.340 0.001 0.000 0.279 31 L C 0.730 177.631 176.870 0.051 0.000 1.108 31 L CA 0.342 55.207 54.840 0.043 0.000 0.852 31 L CB 0.555 42.643 42.059 0.050 0.000 1.169 31 L HN 0.606 nan 8.230 nan 0.000 0.452 32 D N 2.661 123.087 120.400 0.045 0.000 2.414 32 D HA 0.283 4.924 4.640 0.001 0.000 0.237 32 D C 0.522 176.850 176.300 0.048 0.000 0.975 32 D CA 1.059 55.081 54.000 0.036 0.000 0.917 32 D CB 0.487 41.295 40.800 0.013 0.000 1.061 32 D HN 0.668 nan 8.370 nan 0.000 0.480 33 G N -2.094 106.738 108.800 0.053 0.000 2.727 33 G HA2 0.562 4.523 3.960 0.001 0.000 0.289 33 G HA3 0.562 4.523 3.960 0.001 0.000 0.289 33 G C -1.741 173.220 174.900 0.102 0.000 1.418 33 G CA -0.424 44.686 45.100 0.018 0.000 0.818 33 G HN 0.243 nan 8.290 nan 0.000 0.486 34 Y N -1.432 118.863 120.300 -0.008 0.000 2.779 34 Y HA 0.723 5.274 4.550 0.002 0.000 0.340 34 Y C -1.572 174.327 175.900 -0.001 0.000 1.252 34 Y CA -0.955 57.142 58.100 -0.004 0.000 1.072 34 Y CB 1.115 39.574 38.460 -0.003 0.000 1.343 34 Y HN 0.907 nan 8.280 nan 0.000 0.450 35 D N -0.438 120.058 120.400 0.161 0.000 2.692 35 D HA 0.265 4.906 4.640 0.001 0.000 0.303 35 D C 0.469 176.852 176.300 0.138 0.000 1.278 35 D CA -0.424 53.609 54.000 0.057 0.000 0.852 35 D CB 0.464 41.247 40.800 -0.027 0.000 1.375 35 D HN 0.895 nan 8.370 nan 0.000 0.453 36 I N -2.359 118.216 120.570 0.007 0.000 2.761 36 I HA -0.192 3.978 4.170 0.001 0.000 0.266 36 I C 0.797 176.847 176.117 -0.111 0.000 1.239 36 I CA 1.105 62.365 61.300 -0.067 0.000 1.451 36 I CB -0.600 37.293 38.000 -0.179 0.000 1.096 36 I HN 0.292 nan 8.210 nan 0.000 0.465 37 H N 0.608 119.709 119.070 0.051 0.000 2.575 37 H HA 0.280 4.836 4.556 0.001 0.000 0.267 37 H C 1.325 176.677 175.328 0.041 0.000 0.966 37 H CA 0.404 56.473 56.048 0.034 0.000 1.165 37 H CB 0.668 30.442 29.762 0.020 0.000 1.433 37 H HN 0.394 nan 8.280 nan 0.000 0.544 38 M N 0.745 120.446 119.600 0.169 0.000 2.936 38 M HA -0.201 4.280 4.480 0.001 0.000 0.216 38 M C -1.061 175.307 176.300 0.113 0.000 0.544 38 M CA 0.021 55.399 55.300 0.131 0.000 0.774 38 M CB -0.769 31.879 32.600 0.081 0.000 2.799 38 M HN 0.081 nan 8.290 nan 0.000 0.474 39 N N 1.718 120.495 118.700 0.128 0.000 2.492 39 N HA 0.503 5.243 4.740 0.001 0.000 0.260 39 N C -0.490 175.063 175.510 0.072 0.000 1.215 39 N CA 0.449 53.541 53.050 0.071 0.000 0.923 39 N CB 0.574 39.100 38.487 0.064 0.000 1.092 39 N HN 0.445 nan 8.380 nan 0.000 0.448 40 L N 0.535 121.770 121.223 0.021 0.000 2.323 40 L HA 0.656 4.997 4.340 0.001 0.000 0.265 40 L C -0.383 176.472 176.870 -0.025 0.000 1.012 40 L CA -1.177 53.678 54.840 0.025 0.000 0.820 40 L CB 1.831 43.887 42.059 -0.004 0.000 1.334 40 L HN 0.029 nan 8.230 nan 0.000 0.427 41 V N 2.783 122.691 119.914 -0.010 0.000 2.483 41 V HA 0.484 4.605 4.120 0.001 0.000 0.297 41 V C -0.281 175.792 176.094 -0.036 0.000 1.027 41 V CA -0.316 61.961 62.300 -0.038 0.000 0.855 41 V CB 1.950 33.760 31.823 -0.022 0.000 0.995 41 V HN 0.479 nan 8.190 nan 0.000 0.424 42 L N 5.390 126.571 121.223 -0.071 0.000 2.342 42 L HA 0.675 5.016 4.340 0.001 0.000 0.271 42 L C -0.773 176.085 176.870 -0.019 0.000 1.008 42 L CA -0.654 54.160 54.840 -0.043 0.000 0.818 42 L CB 2.132 44.148 42.059 -0.071 0.000 1.296 42 L HN 0.374 nan 8.230 nan 0.000 0.427 43 L N 1.279 122.506 121.223 0.007 0.000 2.346 43 L HA 0.407 4.747 4.340 0.001 0.000 0.276 43 L C -0.935 175.954 176.870 0.032 0.000 1.006 43 L CA -0.716 54.134 54.840 0.016 0.000 0.817 43 L CB 1.766 43.834 42.059 0.014 0.000 1.272 43 L HN 0.635 nan 8.230 nan 0.000 0.421 44 D N 1.818 122.240 120.400 0.037 0.000 3.082 44 D HA -0.086 4.554 4.640 0.001 0.000 0.234 44 D C -0.444 175.896 176.300 0.066 0.000 1.159 44 D CA 1.105 55.132 54.000 0.045 0.000 0.875 44 D CB -0.329 40.491 40.800 0.034 0.000 0.946 44 D HN 0.694 nan 8.370 nan 0.000 0.411 45 A N 1.532 124.412 122.820 0.100 0.000 2.384 45 A HA 0.764 5.084 4.320 0.001 0.000 0.312 45 A C -0.240 177.439 177.584 0.158 0.000 1.113 45 A CA -0.777 51.359 52.037 0.164 0.000 0.779 45 A CB 1.588 20.748 19.000 0.266 0.000 1.307 45 A HN 0.182 nan 8.150 nan 0.000 0.436 46 E N 0.731 120.999 120.200 0.114 0.000 2.210 46 E HA 0.350 4.700 4.350 0.001 0.000 0.266 46 E C -1.067 175.389 176.600 -0.240 0.000 0.883 46 E CA -0.536 55.850 56.400 -0.023 0.000 0.761 46 E CB 2.350 32.032 29.700 -0.029 0.000 1.156 46 E HN 0.692 nan 8.360 nan 0.000 0.412 47 E N 3.792 123.729 120.200 -0.438 0.000 2.289 47 E HA 0.263 4.614 4.350 0.001 0.000 0.278 47 E C -0.865 175.486 176.600 -0.415 0.000 1.032 47 E CA -0.266 55.633 56.400 -0.835 0.000 0.854 47 E CB 0.682 29.949 29.700 -0.722 0.000 1.046 47 E HN 0.424 nan 8.360 nan 0.000 0.409 48 I N 4.074 124.424 120.570 -0.366 0.000 2.436 48 I HA 0.233 4.404 4.170 0.001 0.000 0.289 48 I C -0.473 175.557 176.117 -0.145 0.000 1.010 48 I CA -0.715 60.471 61.300 -0.191 0.000 1.098 48 I CB 1.928 39.852 38.000 -0.127 0.000 1.266 48 I HN 0.502 nan 8.210 nan 0.000 0.434 49 Q N 6.199 125.937 119.800 -0.103 0.000 2.310 49 Q HA 0.347 4.687 4.340 0.001 0.000 0.270 49 Q C -0.700 175.272 176.000 -0.047 0.000 1.025 49 Q CA -0.530 55.230 55.803 -0.072 0.000 0.772 49 Q CB 1.212 29.910 28.738 -0.068 0.000 1.253 49 Q HN 0.697 nan 8.270 nan 0.000 0.450 50 N N 3.513 122.193 118.700 -0.034 0.000 2.669 50 N HA -0.322 4.419 4.740 0.001 0.000 0.266 50 N C 0.620 176.118 175.510 -0.021 0.000 1.024 50 N CA 0.392 53.430 53.050 -0.021 0.000 0.766 50 N CB -0.854 37.623 38.487 -0.017 0.000 0.898 50 N HN 1.104 nan 8.380 nan 0.000 0.548 51 G N -0.845 107.942 108.800 -0.022 0.000 2.507 51 G HA2 -0.370 3.590 3.960 0.001 0.000 0.240 51 G HA3 -0.370 3.590 3.960 0.001 0.000 0.240 51 G C 0.019 174.903 174.900 -0.026 0.000 1.119 51 G CA 0.736 45.825 45.100 -0.019 0.000 0.664 51 G HN 0.478 nan 8.290 nan 0.000 0.516 52 E N 0.670 120.851 120.200 -0.032 0.000 2.301 52 E HA 0.542 4.893 4.350 0.001 0.000 0.275 52 E C 0.515 177.084 176.600 -0.052 0.000 1.030 52 E CA -0.560 55.819 56.400 -0.035 0.000 0.852 52 E CB 1.953 31.635 29.700 -0.030 0.000 1.060 52 E HN 0.223 nan 8.360 nan 0.000 0.401 53 V N 2.407 122.291 119.914 -0.051 0.000 2.775 53 V HA 0.021 4.142 4.120 0.001 0.000 0.299 53 V C 0.985 177.038 176.094 -0.069 0.000 1.062 53 V CA -0.019 62.239 62.300 -0.069 0.000 1.063 53 V CB 1.366 33.158 31.823 -0.052 0.000 0.994 53 V HN 0.516 nan 8.190 nan 0.000 0.483 54 V N 4.467 124.325 119.914 -0.094 0.000 3.253 54 V HA 0.364 4.484 4.120 0.001 0.000 0.320 54 V C 0.069 176.121 176.094 -0.069 0.000 1.442 54 V CA 0.134 62.387 62.300 -0.078 0.000 1.097 54 V CB -0.593 31.177 31.823 -0.089 0.000 1.008 54 V HN 1.089 nan 8.190 nan 0.000 0.463 55 R N -1.170 119.288 120.500 -0.069 0.000 4.969 55 R HA 0.222 4.563 4.340 0.001 0.000 0.252 55 R C -1.810 174.470 176.300 -0.032 0.000 0.937 55 R CA -0.675 55.401 56.100 -0.040 0.000 1.204 55 R CB 0.324 30.608 30.300 -0.026 0.000 1.269 55 R HN 0.011 nan 8.270 nan 0.000 0.655 56 K N 1.421 121.821 120.400 0.001 0.000 2.208 56 K HA 0.750 5.071 4.320 0.001 0.000 0.247 56 K C -0.801 175.830 176.600 0.052 0.000 0.953 56 K CA -0.740 55.562 56.287 0.025 0.000 0.837 56 K CB 2.422 34.934 32.500 0.019 0.000 1.131 56 K HN 0.514 nan 8.250 nan 0.000 0.431 57 V N -1.698 118.265 119.914 0.081 0.000 2.932 57 V HA 0.414 4.534 4.120 0.001 0.000 0.307 57 V C 0.691 176.824 176.094 0.064 0.000 1.147 57 V CA -0.802 61.546 62.300 0.081 0.000 0.951 57 V CB 1.419 33.317 31.823 0.124 0.000 1.031 57 V HN 0.882 nan 8.190 nan 0.000 0.426 58 G N 2.294 111.119 108.800 0.042 0.000 2.462 58 G HA2 0.286 4.247 3.960 0.001 0.000 0.220 58 G HA3 0.286 4.247 3.960 0.001 0.000 0.220 58 G C 0.531 175.445 174.900 0.025 0.000 1.121 58 G CA 1.133 46.250 45.100 0.029 0.000 0.758 58 G HN 1.888 nan 8.290 nan 0.000 0.559 59 S N -2.426 113.288 115.700 0.023 0.000 2.683 59 S HA 0.489 4.959 4.470 0.001 0.000 0.278 59 S C -1.201 173.386 174.600 -0.021 0.000 1.059 59 S CA -0.410 57.791 58.200 0.001 0.000 0.847 59 S CB 1.566 64.762 63.200 -0.006 0.000 1.078 59 S HN 1.137 nan 8.310 nan 0.000 0.456 60 V N -1.739 118.130 119.914 -0.075 0.000 3.114 60 V HA 0.959 5.080 4.120 0.001 0.000 0.308 60 V C -1.095 174.911 176.094 -0.147 0.000 1.168 60 V CA -0.923 61.295 62.300 -0.137 0.000 1.015 60 V CB 1.624 33.259 31.823 -0.313 0.000 1.050 60 V HN 1.040 nan 8.190 nan 0.000 0.433 61 V N 3.667 123.501 119.914 -0.133 0.000 2.376 61 V HA 0.517 4.638 4.120 0.001 0.000 0.287 61 V C -0.278 175.739 176.094 -0.128 0.000 1.015 61 V CA -0.190 62.047 62.300 -0.106 0.000 0.834 61 V CB 1.293 33.078 31.823 -0.063 0.000 1.001 61 V HN 0.766 nan 8.190 nan 0.000 0.428 62 I N 4.894 125.375 120.570 -0.149 0.000 2.385 62 I HA 0.472 4.643 4.170 0.001 0.000 0.294 62 I C 0.647 176.720 176.117 -0.072 0.000 0.988 62 I CA -0.655 60.560 61.300 -0.141 0.000 1.265 62 I CB 1.075 38.958 38.000 -0.194 0.000 1.388 62 I HN 0.361 nan 8.210 nan 0.000 0.480 63 R N 3.922 124.389 120.500 -0.055 0.000 2.370 63 R HA 0.093 4.434 4.340 0.001 0.000 0.309 63 R C 1.223 177.510 176.300 -0.021 0.000 1.059 63 R CA 0.127 56.203 56.100 -0.039 0.000 0.981 63 R CB 1.062 31.337 30.300 -0.042 0.000 0.972 63 R HN 0.967 nan 8.270 nan 0.000 0.437 64 G N 2.579 111.381 108.800 0.004 0.000 2.503 64 G HA2 -0.334 3.627 3.960 0.001 0.000 0.221 64 G HA3 -0.334 3.627 3.960 0.001 0.000 0.221 64 G C 0.992 175.902 174.900 0.017 0.000 1.131 64 G CA 0.751 45.870 45.100 0.031 0.000 0.756 64 G HN 0.595 nan 8.290 nan 0.000 0.572 65 D N -0.503 119.897 120.400 -0.000 0.000 2.403 65 D HA -0.004 4.636 4.640 0.001 0.000 0.227 65 D C 1.830 178.128 176.300 -0.003 0.000 0.995 65 D CA 0.858 54.856 54.000 -0.003 0.000 0.928 65 D CB -0.132 40.655 40.800 -0.023 0.000 0.887 65 D HN 0.260 nan 8.370 nan 0.000 0.529 66 T N -1.301 113.250 114.554 -0.006 0.000 2.975 66 T HA 0.167 4.518 4.350 0.001 0.000 0.257 66 T C 0.356 175.048 174.700 -0.013 0.000 1.003 66 T CA -0.289 61.807 62.100 -0.006 0.000 0.932 66 T CB 1.015 69.879 68.868 -0.007 0.000 1.087 66 T HN -0.174 nan 8.240 nan 0.000 0.512 67 V N 2.025 121.931 119.914 -0.014 0.000 2.546 67 V HA 0.244 4.365 4.120 0.001 0.000 0.284 67 V C 1.159 177.239 176.094 -0.022 0.000 1.050 67 V CA 0.002 62.283 62.300 -0.031 0.000 0.981 67 V CB 1.689 33.500 31.823 -0.020 0.000 0.990 67 V HN 0.088 nan 8.190 nan 0.000 0.474 68 V N 3.998 123.871 119.914 -0.070 0.000 2.627 68 V HA 0.295 4.416 4.120 0.001 0.000 0.239 68 V C 0.151 176.308 176.094 0.106 0.000 1.077 68 V CA 1.027 63.326 62.300 -0.002 0.000 1.103 68 V CB 0.281 32.084 31.823 -0.033 0.000 0.802 68 V HN 0.853 nan 8.190 nan 0.000 0.482 69 F N -2.243 117.717 119.950 0.016 0.000 2.713 69 F HA 0.819 5.346 4.527 0.001 0.000 0.311 69 F C -1.483 174.323 175.800 0.011 0.000 1.141 69 F CA -1.454 56.551 58.000 0.009 0.000 0.939 69 F CB 1.284 40.287 39.000 0.006 0.000 1.325 69 F HN -0.296 nan 8.300 nan 0.000 0.453 70 V N 1.908 122.009 119.914 0.311 0.000 2.709 70 V HA 0.815 4.936 4.120 0.001 0.000 0.308 70 V C -0.833 175.396 176.094 0.224 0.000 1.062 70 V CA -0.193 62.216 62.300 0.181 0.000 0.901 70 V CB 1.669 33.530 31.823 0.062 0.000 1.003 70 V HN 1.182 nan 8.190 nan 0.000 0.425 71 S N 4.571 120.388 115.700 0.195 0.000 2.564 71 S HA 0.781 5.251 4.470 0.001 0.000 0.274 71 S C -3.233 171.418 174.600 0.085 0.000 1.124 71 S CA -1.496 56.785 58.200 0.135 0.000 0.869 71 S CB 2.847 66.142 63.200 0.159 0.000 1.105 71 S HN 0.518 nan 8.310 nan 0.000 0.472 72 P HA 0.516 nan 4.420 nan 0.000 0.277 72 P C -0.588 176.736 177.300 0.040 0.000 1.240 72 P CA -0.257 62.866 63.100 0.037 0.000 0.798 72 P CB 1.090 32.803 31.700 0.022 0.000 0.979 73 A N 0.000 122.841 122.820 0.036 0.000 0.000 73 A HA 0.000 4.321 4.320 0.001 0.000 0.000 73 A CA 0.000 52.057 52.037 0.033 0.000 0.000 73 A CB 0.000 19.022 19.000 0.037 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000