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 1hx5_1_D DATA FIRST_RESID 5 DATA SEQUENCE IKPLEDKILV QAXXXXXTTA SGLVIPXXXX XXPQEGTVVA VGPGRWDEDG DATA SEQUENCE EKRIPLDVAE GDTVIYSKYG GTEIKYNGEE YLILSARDVL AVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.027 176.117 -0.149 0.000 1.063 5 I CA 0.000 61.189 61.300 -0.186 0.000 1.566 5 I CB 0.000 37.859 38.000 -0.234 0.000 1.214 6 K N 6.559 126.895 120.400 -0.107 0.000 2.389 6 K HA 0.538 4.858 4.320 0.000 0.000 0.261 6 K C -2.524 174.033 176.600 -0.071 0.000 1.014 6 K CA -1.647 54.590 56.287 -0.084 0.000 0.920 6 K CB 1.129 33.591 32.500 -0.064 0.000 1.149 6 K HN 0.111 nan 8.250 nan 0.000 0.444 7 P HA -0.016 nan 4.420 nan 0.000 0.265 7 P C -0.658 176.616 177.300 -0.044 0.000 1.193 7 P CA -0.450 62.614 63.100 -0.060 0.000 0.765 7 P CB 0.425 32.085 31.700 -0.066 0.000 0.823 8 L N 2.625 123.830 121.223 -0.031 0.000 2.439 8 L HA 0.151 4.491 4.340 0.000 0.000 0.261 8 L C 0.646 177.504 176.870 -0.019 0.000 1.153 8 L CA -0.460 54.370 54.840 -0.017 0.000 0.808 8 L CB -0.284 41.773 42.059 -0.003 0.000 1.126 8 L HN 0.553 nan 8.230 nan 0.000 0.460 9 E N 0.907 121.098 120.200 -0.014 0.000 3.661 9 E HA -0.246 4.104 4.350 0.000 0.000 0.262 9 E C 0.079 176.658 176.600 -0.035 0.000 0.817 9 E CA 0.892 57.272 56.400 -0.033 0.000 0.977 9 E CB -0.403 29.294 29.700 -0.005 0.000 0.854 9 E HN 0.655 nan 8.360 nan 0.000 0.566 10 D N 1.283 121.650 120.400 -0.054 0.000 1.921 10 D HA -0.157 4.483 4.640 0.000 0.000 0.182 10 D C -0.712 175.566 176.300 -0.036 0.000 1.254 10 D CA 1.558 55.532 54.000 -0.043 0.000 1.227 10 D CB -0.630 40.154 40.800 -0.027 0.000 1.296 10 D HN 0.437 nan 8.370 nan 0.000 0.577 11 K N 1.149 121.527 120.400 -0.036 0.000 2.154 11 K HA 0.615 4.935 4.320 0.000 0.000 0.264 11 K C 0.816 177.385 176.600 -0.052 0.000 1.008 11 K CA -0.403 55.861 56.287 -0.039 0.000 0.937 11 K CB 0.929 33.407 32.500 -0.037 0.000 1.002 11 K HN 0.609 nan 8.250 nan 0.000 0.469 12 I N -1.283 119.249 120.570 -0.063 0.000 2.647 12 I HA 0.384 4.554 4.170 0.000 0.000 0.295 12 I C -1.196 174.865 176.117 -0.094 0.000 1.078 12 I CA -1.379 59.876 61.300 -0.075 0.000 1.048 12 I CB 1.835 39.792 38.000 -0.071 0.000 1.239 12 I HN 0.291 nan 8.210 nan 0.000 0.421 13 L N 6.984 128.148 121.223 -0.098 0.000 2.257 13 L HA 0.568 4.908 4.340 0.000 0.000 0.290 13 L C -0.759 176.061 176.870 -0.083 0.000 1.044 13 L CA -0.134 54.641 54.840 -0.107 0.000 0.810 13 L CB 1.281 43.242 42.059 -0.162 0.000 1.193 13 L HN 0.553 nan 8.230 nan 0.000 0.425 14 V N 4.773 124.647 119.914 -0.067 0.000 2.630 14 V HA 0.422 4.542 4.120 0.000 0.000 0.305 14 V C -0.216 175.977 176.094 0.164 0.000 1.046 14 V CA -0.670 61.605 62.300 -0.042 0.000 0.934 14 V CB 1.715 33.363 31.823 -0.291 0.000 1.003 14 V HN 0.786 nan 8.190 nan 0.000 0.451 15 Q N 2.304 122.236 119.800 0.221 0.000 2.325 15 Q HA 0.679 5.019 4.340 0.000 0.000 0.262 15 Q C -0.104 175.970 176.000 0.123 0.000 0.968 15 Q CA -0.485 55.487 55.803 0.282 0.000 0.877 15 Q CB 1.605 30.538 28.738 0.323 0.000 1.253 15 Q HN 0.951 nan 8.270 nan 0.000 0.448 23 T N 1.552 116.092 114.554 -0.022 0.000 2.841 23 T HA 0.591 4.941 4.350 0.000 0.000 0.283 23 T C 1.417 176.109 174.700 -0.013 0.000 1.000 23 T CA -0.017 62.071 62.100 -0.021 0.000 0.977 23 T CB 1.613 70.465 68.868 -0.028 0.000 0.979 23 T HN 0.799 nan 8.240 nan 0.000 0.446 24 A N 2.011 124.825 122.820 -0.009 0.000 2.204 24 A HA -0.092 4.228 4.320 0.000 0.000 0.220 24 A C 2.289 179.872 177.584 -0.001 0.000 1.165 24 A CA 2.032 54.067 52.037 -0.004 0.000 0.671 24 A CB -0.551 18.450 19.000 0.000 0.000 0.792 24 A HN 0.662 nan 8.150 nan 0.000 0.473 25 S N -2.113 113.585 115.700 -0.003 0.000 2.458 25 S HA 0.333 4.803 4.470 0.000 0.000 0.223 25 S C 1.270 175.869 174.600 -0.003 0.000 1.019 25 S CA 1.402 59.602 58.200 -0.001 0.000 0.937 25 S CB -0.075 63.125 63.200 -0.000 0.000 0.788 25 S HN 1.780 nan 8.310 nan 0.000 0.511 26 G N 0.585 109.382 108.800 -0.006 0.000 2.155 26 G HA2 -0.096 3.864 3.960 0.000 0.000 0.135 26 G HA3 -0.096 3.864 3.960 0.000 0.000 0.135 26 G C -0.453 174.442 174.900 -0.009 0.000 1.023 26 G CA -0.196 44.901 45.100 -0.006 0.000 0.688 26 G HN 0.421 nan 8.290 nan 0.000 0.499 27 L N 0.301 121.517 121.223 -0.012 0.000 2.381 27 L HA 0.721 5.061 4.340 0.000 0.000 0.268 27 L C 0.142 177.000 176.870 -0.020 0.000 0.997 27 L CA -1.477 53.353 54.840 -0.015 0.000 0.818 27 L CB 2.462 44.511 42.059 -0.018 0.000 1.310 27 L HN -0.078 nan 8.230 nan 0.000 0.416 28 V N 4.142 124.044 119.914 -0.019 0.000 2.333 28 V HA 0.344 4.464 4.120 0.000 0.000 0.274 28 V C 0.184 176.262 176.094 -0.027 0.000 1.028 28 V CA -0.176 62.111 62.300 -0.021 0.000 0.851 28 V CB 1.192 33.005 31.823 -0.016 0.000 1.000 28 V HN 0.487 nan 8.190 nan 0.000 0.456 29 I N 6.662 127.211 120.570 -0.035 0.000 2.361 29 I HA 0.309 4.479 4.170 0.000 0.000 0.282 29 I C -1.329 174.765 176.117 -0.038 0.000 1.075 29 I CA -1.280 59.995 61.300 -0.041 0.000 1.205 29 I CB 0.915 38.877 38.000 -0.063 0.000 1.406 29 I HN 0.527 nan 8.210 nan 0.000 0.481 38 Q N 0.864 120.366 119.800 -0.497 0.000 2.333 38 Q HA 0.621 4.961 4.340 0.000 0.000 0.266 38 Q C -0.840 174.770 176.000 -0.651 0.000 1.053 38 Q CA -0.810 54.700 55.803 -0.488 0.000 0.890 38 Q CB 2.613 31.097 28.738 -0.424 0.000 1.337 38 Q HN 0.548 nan 8.270 nan 0.000 0.474 39 E N -0.946 119.061 120.200 -0.321 0.000 2.281 39 E HA 0.748 5.098 4.350 0.000 0.000 0.262 39 E C -1.151 175.513 176.600 0.107 0.000 0.933 39 E CA -0.737 55.583 56.400 -0.134 0.000 0.809 39 E CB 1.918 31.583 29.700 -0.058 0.000 1.242 39 E HN 0.734 nan 8.360 nan 0.000 0.418 40 G N 0.219 109.157 108.800 0.230 0.000 2.430 40 G HA2 0.301 4.261 3.960 0.000 0.000 0.300 40 G HA3 0.301 4.261 3.960 0.000 0.000 0.300 40 G C -1.452 173.550 174.900 0.171 0.000 1.330 40 G CA -0.601 44.648 45.100 0.248 0.000 0.813 40 G HN 0.391 nan 8.290 nan 0.000 0.487 41 T N 0.783 115.414 114.554 0.129 0.000 2.786 41 T HA 0.473 4.823 4.350 0.000 0.000 0.283 41 T C 0.180 174.922 174.700 0.071 0.000 0.992 41 T CA -0.243 61.912 62.100 0.092 0.000 0.954 41 T CB 1.444 70.362 68.868 0.083 0.000 0.934 41 T HN 0.570 nan 8.240 nan 0.000 0.440 42 V N 5.197 125.137 119.914 0.043 0.000 2.425 42 V HA 0.026 4.146 4.120 0.000 0.000 0.276 42 V C 1.284 177.381 176.094 0.004 0.000 1.017 42 V CA 0.305 62.610 62.300 0.009 0.000 1.062 42 V CB 0.439 32.262 31.823 -0.000 0.000 0.997 42 V HN 0.817 nan 8.190 nan 0.000 0.476 43 V N 4.082 123.989 119.914 -0.012 0.000 3.125 43 V HA 0.411 4.531 4.120 0.000 0.000 0.249 43 V C 0.870 176.919 176.094 -0.074 0.000 1.113 43 V CA 1.305 63.583 62.300 -0.036 0.000 1.106 43 V CB 0.419 32.203 31.823 -0.065 0.000 0.768 43 V HN 0.944 nan 8.190 nan 0.000 0.468 44 A N -0.918 121.852 122.820 -0.084 0.000 2.594 44 A HA 0.766 5.086 4.320 0.000 0.000 0.295 44 A C -1.558 175.982 177.584 -0.073 0.000 1.071 44 A CA -0.350 51.634 52.037 -0.088 0.000 0.685 44 A CB 2.118 21.044 19.000 -0.122 0.000 1.285 44 A HN -0.077 nan 8.150 nan 0.000 0.405 45 V N 0.335 120.211 119.914 -0.065 0.000 2.971 45 V HA 0.762 4.882 4.120 0.000 0.000 0.309 45 V C 0.787 176.845 176.094 -0.060 0.000 1.130 45 V CA 0.116 62.381 62.300 -0.059 0.000 0.964 45 V CB 2.308 34.102 31.823 -0.049 0.000 1.029 45 V HN 1.524 nan 8.190 nan 0.000 0.427 46 G N 2.478 111.242 108.800 -0.060 0.000 2.568 46 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 46 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 46 G C -2.024 172.832 174.900 -0.075 0.000 1.347 46 G CA -0.919 44.145 45.100 -0.061 0.000 1.039 46 G HN 0.559 nan 8.290 nan 0.000 0.523 47 P HA 0.202 nan 4.420 nan 0.000 0.215 47 P C 0.700 177.892 177.300 -0.180 0.000 1.157 47 P CA 1.652 64.672 63.100 -0.132 0.000 0.859 47 P CB 0.096 31.714 31.700 -0.136 0.000 0.786 48 G N -1.265 107.432 108.800 -0.171 0.000 2.406 48 G HA2 -0.051 3.910 3.960 0.000 0.000 0.680 48 G HA3 -0.051 3.910 3.960 0.000 0.000 0.680 48 G C -1.337 173.430 174.900 -0.221 0.000 1.338 48 G CA -1.133 43.859 45.100 -0.180 0.000 0.941 48 G HN 0.054 nan 8.290 nan 0.000 0.633 49 R N -0.398 120.014 120.500 -0.147 0.000 2.442 49 R HA 0.332 4.672 4.340 0.000 0.000 0.291 49 R C 0.068 176.268 176.300 -0.168 0.000 1.069 49 R CA -0.159 55.888 56.100 -0.088 0.000 1.022 49 R CB 0.676 30.965 30.300 -0.019 0.000 0.976 49 R HN 0.520 nan 8.270 nan 0.000 0.443 50 W N 1.120 122.416 121.300 -0.006 0.000 2.123 50 W HA 0.031 4.691 4.660 0.000 0.000 0.351 50 W C 1.183 177.700 176.519 -0.004 0.000 1.292 50 W CA 0.666 58.008 57.345 -0.005 0.000 1.263 50 W CB 0.168 29.624 29.460 -0.005 0.000 1.165 50 W HN 0.690 nan 8.180 nan 0.000 0.590 51 D N 1.108 121.684 120.400 0.294 0.000 2.354 51 D HA -0.026 4.614 4.640 0.000 0.000 0.238 51 D C 0.985 177.389 176.300 0.173 0.000 1.250 51 D CA -0.108 53.995 54.000 0.171 0.000 0.911 51 D CB 0.494 41.387 40.800 0.155 0.000 1.163 51 D HN 0.567 nan 8.370 nan 0.000 0.456 52 E N -0.512 119.749 120.200 0.101 0.000 2.153 52 E HA -0.063 4.287 4.350 0.000 0.000 0.194 52 E C 2.278 178.915 176.600 0.062 0.000 0.988 52 E CA 1.452 57.896 56.400 0.074 0.000 0.811 52 E CB -0.751 28.977 29.700 0.046 0.000 0.746 52 E HN 0.793 nan 8.360 nan 0.000 0.466 53 D N -0.791 119.650 120.400 0.068 0.000 2.347 53 D HA 0.087 4.727 4.640 0.000 0.000 0.215 53 D C 1.594 177.916 176.300 0.037 0.000 0.976 53 D CA 1.196 55.223 54.000 0.045 0.000 0.884 53 D CB -0.456 40.372 40.800 0.047 0.000 0.915 53 D HN 0.236 nan 8.370 nan 0.000 0.526 54 G N 0.500 109.359 108.800 0.098 0.000 2.184 54 G HA2 -0.403 3.557 3.960 0.000 0.000 0.264 54 G HA3 -0.403 3.557 3.960 0.000 0.000 0.264 54 G C 1.112 176.057 174.900 0.074 0.000 0.975 54 G CA 1.394 46.491 45.100 -0.005 0.000 0.642 54 G HN 0.807 nan 8.290 nan 0.000 0.536 55 E N 0.575 120.889 120.200 0.190 0.000 2.023 55 E HA -0.034 4.316 4.350 0.000 0.000 0.196 55 E C 1.268 178.120 176.600 0.420 0.000 1.003 55 E CA 1.317 57.839 56.400 0.203 0.000 0.809 55 E CB -0.218 29.557 29.700 0.125 0.000 0.755 55 E HN 0.769 nan 8.360 nan 0.000 0.449 56 K N -0.394 120.268 120.400 0.437 0.000 2.469 56 K HA 0.554 4.874 4.320 0.000 0.000 0.268 56 K C -1.021 175.489 176.600 -0.151 0.000 1.027 56 K CA -1.106 55.310 56.287 0.214 0.000 0.893 56 K CB 1.753 34.287 32.500 0.057 0.000 1.460 56 K HN -0.146 nan 8.250 nan 0.000 0.449 57 R N 0.717 120.858 120.500 -0.598 0.000 2.532 57 R HA 0.449 4.789 4.340 0.000 0.000 0.295 57 R C -0.325 175.786 176.300 -0.315 0.000 0.968 57 R CA -0.783 54.908 56.100 -0.681 0.000 0.916 57 R CB 1.122 30.856 30.300 -0.943 0.000 1.124 57 R HN 0.479 nan 8.270 nan 0.000 0.463 58 I N 3.853 124.290 120.570 -0.221 0.000 2.471 58 I HA 0.182 4.352 4.170 0.000 0.000 0.286 58 I C -1.947 174.092 176.117 -0.130 0.000 1.079 58 I CA -1.964 59.258 61.300 -0.131 0.000 1.398 58 I CB 0.666 38.616 38.000 -0.084 0.000 1.403 58 I HN 0.240 nan 8.210 nan 0.000 0.530 59 P HA 0.331 nan 4.420 nan 0.000 0.277 59 P C -0.710 176.551 177.300 -0.064 0.000 1.240 59 P CA -0.484 62.563 63.100 -0.088 0.000 0.798 59 P CB 0.723 32.380 31.700 -0.072 0.000 0.979 60 L N 1.770 122.957 121.223 -0.059 0.000 2.399 60 L HA 0.297 4.637 4.340 0.000 0.000 0.266 60 L C 0.788 177.639 176.870 -0.031 0.000 1.114 60 L CA -0.286 54.529 54.840 -0.042 0.000 0.804 60 L CB 0.441 42.474 42.059 -0.043 0.000 1.146 60 L HN 0.288 nan 8.230 nan 0.000 0.451 61 D N 1.263 121.651 120.400 -0.020 0.000 2.395 61 D HA 0.140 4.780 4.640 0.000 0.000 0.226 61 D C -0.136 176.160 176.300 -0.007 0.000 1.146 61 D CA 0.343 54.336 54.000 -0.013 0.000 0.830 61 D CB 0.508 41.304 40.800 -0.007 0.000 0.958 61 D HN 0.263 nan 8.370 nan 0.000 0.501 62 V N -2.649 117.258 119.914 -0.011 0.000 2.823 62 V HA 0.954 5.074 4.120 0.000 0.000 0.312 62 V C -0.462 175.624 176.094 -0.013 0.000 1.072 62 V CA -1.112 61.185 62.300 -0.005 0.000 0.937 62 V CB 1.981 33.803 31.823 -0.001 0.000 1.013 62 V HN -0.005 nan 8.190 nan 0.000 0.430 63 A N 2.309 125.123 122.820 -0.009 0.000 2.486 63 A HA 0.800 5.120 4.320 0.000 0.000 0.289 63 A C -0.282 177.296 177.584 -0.010 0.000 1.176 63 A CA -0.979 51.050 52.037 -0.014 0.000 0.757 63 A CB 1.081 20.074 19.000 -0.012 0.000 1.337 63 A HN 0.953 nan 8.150 nan 0.000 0.423 64 E N -0.339 119.852 120.200 -0.013 0.000 2.415 64 E HA 0.349 4.699 4.350 0.000 0.000 0.262 64 E C 1.007 177.608 176.600 0.002 0.000 1.038 64 E CA 0.920 57.314 56.400 -0.009 0.000 0.921 64 E CB 0.260 29.952 29.700 -0.014 0.000 0.950 64 E HN 1.569 nan 8.360 nan 0.000 0.438 65 G N 2.580 111.386 108.800 0.011 0.000 2.253 65 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 65 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 65 G C -0.032 174.882 174.900 0.023 0.000 0.998 65 G CA 0.091 45.202 45.100 0.019 0.000 0.621 65 G HN 0.600 nan 8.290 nan 0.000 0.524 66 D N 1.277 121.690 120.400 0.020 0.000 2.425 66 D HA 0.424 5.064 4.640 0.000 0.000 0.247 66 D C 0.531 176.856 176.300 0.042 0.000 1.147 66 D CA 1.038 55.053 54.000 0.026 0.000 0.879 66 D CB 1.282 42.095 40.800 0.022 0.000 1.179 66 D HN 0.158 nan 8.370 nan 0.000 0.456 67 T N 1.699 116.279 114.554 0.044 0.000 2.733 67 T HA 0.469 4.819 4.350 0.000 0.000 0.294 67 T C -0.240 174.501 174.700 0.068 0.000 0.956 67 T CA -0.679 61.456 62.100 0.058 0.000 0.987 67 T CB 0.110 69.005 68.868 0.045 0.000 0.920 67 T HN 0.190 nan 8.240 nan 0.000 0.470 68 V N 3.754 123.734 119.914 0.109 0.000 2.960 68 V HA 0.746 4.866 4.120 0.000 0.000 0.315 68 V C -0.559 175.639 176.094 0.173 0.000 1.087 68 V CA -1.218 61.165 62.300 0.138 0.000 0.982 68 V CB 1.833 33.757 31.823 0.167 0.000 1.039 68 V HN 0.831 nan 8.190 nan 0.000 0.437 69 I N 3.824 124.464 120.570 0.116 0.000 2.362 69 I HA 0.664 4.834 4.170 0.000 0.000 0.289 69 I C -0.578 175.578 176.117 0.066 0.000 0.994 69 I CA -0.457 60.834 61.300 -0.015 0.000 1.158 69 I CB 1.360 39.340 38.000 -0.033 0.000 1.315 69 I HN 0.937 nan 8.210 nan 0.000 0.451 70 Y N 3.451 123.763 120.300 0.020 0.000 2.818 70 Y HA 0.794 5.344 4.550 0.000 0.000 0.322 70 Y C -0.335 175.583 175.900 0.030 0.000 1.323 70 Y CA -1.315 56.803 58.100 0.030 0.000 1.090 70 Y CB 0.814 39.291 38.460 0.030 0.000 1.328 70 Y HN 0.456 nan 8.280 nan 0.000 0.482 71 S N -0.538 115.332 115.700 0.283 0.000 2.621 71 S HA 0.492 4.962 4.470 0.000 0.000 0.302 71 S C -0.465 174.313 174.600 0.297 0.000 1.093 71 S CA -1.010 57.290 58.200 0.166 0.000 1.017 71 S CB 2.005 65.362 63.200 0.261 0.000 1.077 71 S HN 0.738 nan 8.310 nan 0.000 0.517 72 K N -0.076 120.371 120.400 0.078 0.000 2.404 72 K HA 0.162 4.482 4.320 0.000 0.000 0.194 72 K C -0.667 175.958 176.600 0.042 0.000 1.023 72 K CA -0.085 56.260 56.287 0.098 0.000 1.094 72 K CB -0.259 32.257 32.500 0.027 0.000 0.841 72 K HN 0.563 nan 8.250 nan 0.000 0.523 73 Y N 1.360 121.709 120.300 0.082 0.000 2.903 73 Y HA -0.095 4.455 4.550 0.000 0.000 0.338 73 Y C 1.837 177.763 175.900 0.044 0.000 1.265 73 Y CA 1.159 59.291 58.100 0.052 0.000 1.532 73 Y CB 0.111 38.597 38.460 0.042 0.000 1.293 73 Y HN 0.399 nan 8.280 nan 0.000 0.609 74 G N 1.719 110.642 108.800 0.205 0.000 2.216 74 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 74 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 74 G C 0.656 175.604 174.900 0.080 0.000 0.981 74 G CA 0.167 45.338 45.100 0.117 0.000 0.658 74 G HN 1.188 nan 8.290 nan 0.000 0.539 75 G N -1.139 107.709 108.800 0.081 0.000 2.594 75 G HA2 0.485 4.445 3.960 0.000 0.000 0.243 75 G HA3 0.485 4.445 3.960 0.000 0.000 0.243 75 G C -0.043 174.879 174.900 0.038 0.000 1.229 75 G CA 0.764 45.893 45.100 0.048 0.000 0.843 75 G HN 0.623 nan 8.290 nan 0.000 0.578 76 T N 1.295 115.864 114.554 0.025 0.000 2.991 76 T HA 0.235 4.585 4.350 0.000 0.000 0.347 76 T C -0.050 174.670 174.700 0.033 0.000 1.122 76 T CA -0.376 61.740 62.100 0.027 0.000 1.062 76 T CB 0.863 69.742 68.868 0.020 0.000 1.043 76 T HN 0.649 nan 8.240 nan 0.000 0.491 77 E N 3.977 124.200 120.200 0.039 0.000 2.338 77 E HA 0.472 4.822 4.350 0.000 0.000 0.272 77 E C -0.438 176.198 176.600 0.060 0.000 1.029 77 E CA -0.444 55.987 56.400 0.051 0.000 0.872 77 E CB 0.599 30.323 29.700 0.040 0.000 1.015 77 E HN 0.728 nan 8.360 nan 0.000 0.417 78 I N 0.525 121.150 120.570 0.092 0.000 2.692 78 I HA 0.470 4.640 4.170 0.000 0.000 0.293 78 I C -1.588 174.621 176.117 0.152 0.000 1.200 78 I CA -0.986 60.379 61.300 0.109 0.000 1.036 78 I CB 1.951 40.015 38.000 0.106 0.000 1.258 78 I HN 0.292 nan 8.210 nan 0.000 0.421 79 K N 4.866 125.343 120.400 0.127 0.000 2.164 79 K HA 0.563 4.883 4.320 0.000 0.000 0.258 79 K C -1.781 174.958 176.600 0.232 0.000 0.951 79 K CA -0.813 55.543 56.287 0.114 0.000 0.844 79 K CB 2.067 34.592 32.500 0.041 0.000 1.099 79 K HN 0.597 nan 8.250 nan 0.000 0.435 80 Y N 1.778 122.127 120.300 0.082 0.000 2.330 80 Y HA 0.149 4.699 4.550 0.000 0.000 0.324 80 Y C -0.985 174.964 175.900 0.080 0.000 1.093 80 Y CA -1.049 57.122 58.100 0.119 0.000 1.103 80 Y CB 0.840 39.441 38.460 0.235 0.000 1.183 80 Y HN 0.891 nan 8.280 nan 0.000 0.433 81 N N 4.452 122.811 118.700 -0.569 0.000 2.714 81 N HA -0.230 4.510 4.740 0.000 0.000 0.252 81 N C 0.956 176.323 175.510 -0.240 0.000 1.014 81 N CA 1.213 53.975 53.050 -0.479 0.000 0.735 81 N CB -0.854 37.206 38.487 -0.711 0.000 0.924 81 N HN 1.352 nan 8.380 nan 0.000 0.540 82 G N -1.735 106.972 108.800 -0.155 0.000 2.225 82 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 82 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 82 G C -0.053 174.769 174.900 -0.131 0.000 0.988 82 G CA 0.502 45.533 45.100 -0.114 0.000 0.625 82 G HN 0.402 nan 8.290 nan 0.000 0.527 83 E N 0.716 120.812 120.200 -0.172 0.000 2.242 83 E HA 0.529 4.879 4.350 0.000 0.000 0.275 83 E C -0.209 176.137 176.600 -0.425 0.000 1.002 83 E CA -0.558 55.645 56.400 -0.328 0.000 0.841 83 E CB 1.450 30.886 29.700 -0.441 0.000 1.109 83 E HN 0.491 nan 8.360 nan 0.000 0.394 84 E N 2.423 122.347 120.200 -0.460 0.000 2.133 84 E HA 0.268 4.618 4.350 0.000 0.000 0.274 84 E C -1.119 175.231 176.600 -0.415 0.000 0.930 84 E CA -0.325 55.890 56.400 -0.308 0.000 0.770 84 E CB 0.659 30.275 29.700 -0.141 0.000 1.104 84 E HN 0.401 nan 8.360 nan 0.000 0.403 85 Y N 2.726 123.050 120.300 0.040 0.000 2.587 85 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 85 Y C -0.125 175.774 175.900 -0.002 0.000 1.065 85 Y CA -1.103 57.008 58.100 0.018 0.000 1.126 85 Y CB 1.792 40.266 38.460 0.022 0.000 1.279 85 Y HN 0.340 nan 8.280 nan 0.000 0.489 86 L N 2.900 124.223 121.223 0.167 0.000 2.438 86 L HA 0.482 4.822 4.340 0.000 0.000 0.270 86 L C -1.225 175.637 176.870 -0.014 0.000 0.972 86 L CA -0.481 54.384 54.840 0.042 0.000 0.831 86 L CB 1.999 44.044 42.059 -0.024 0.000 1.273 86 L HN 0.525 nan 8.230 nan 0.000 0.405 87 I N 5.581 126.143 120.570 -0.013 0.000 2.287 87 I HA 0.301 4.471 4.170 0.000 0.000 0.290 87 I C -0.526 175.565 176.117 -0.043 0.000 1.069 87 I CA -0.400 60.877 61.300 -0.038 0.000 1.237 87 I CB 0.582 38.568 38.000 -0.024 0.000 1.418 87 I HN 0.368 nan 8.210 nan 0.000 0.481 88 L N 3.280 124.457 121.223 -0.077 0.000 2.354 88 L HA 0.679 5.019 4.340 0.000 0.000 0.269 88 L C 0.233 177.076 176.870 -0.045 0.000 1.005 88 L CA -0.709 54.097 54.840 -0.057 0.000 0.819 88 L CB 1.736 43.738 42.059 -0.095 0.000 1.311 88 L HN 0.380 nan 8.230 nan 0.000 0.423 89 S N 1.410 117.103 115.700 -0.011 0.000 2.563 89 S HA 0.308 4.778 4.470 0.000 0.000 0.284 89 S C 1.475 176.072 174.600 -0.005 0.000 1.331 89 S CA 0.167 58.364 58.200 -0.006 0.000 1.047 89 S CB 1.132 64.337 63.200 0.009 0.000 0.859 89 S HN 1.009 nan 8.310 nan 0.000 0.514 90 A N 4.952 127.766 122.820 -0.010 0.000 1.986 90 A HA -0.136 4.184 4.320 0.000 0.000 0.220 90 A C 2.234 179.827 177.584 0.015 0.000 1.171 90 A CA 1.659 53.693 52.037 -0.006 0.000 0.640 90 A CB -0.616 18.376 19.000 -0.014 0.000 0.811 90 A HN 0.965 nan 8.150 nan 0.000 0.451 91 R N -0.350 120.161 120.500 0.018 0.000 2.200 91 R HA -0.118 4.222 4.340 0.000 0.000 0.234 91 R C 0.946 177.278 176.300 0.053 0.000 1.127 91 R CA 1.259 57.376 56.100 0.028 0.000 0.989 91 R CB -0.242 30.070 30.300 0.021 0.000 0.869 91 R HN 0.535 nan 8.270 nan 0.000 0.459 92 D N -0.010 120.431 120.400 0.069 0.000 2.234 92 D HA -0.028 4.612 4.640 0.000 0.000 0.205 92 D C 0.234 176.630 176.300 0.159 0.000 0.962 92 D CA 0.607 54.681 54.000 0.123 0.000 0.855 92 D CB 0.263 41.142 40.800 0.130 0.000 0.951 92 D HN -0.055 nan 8.370 nan 0.000 0.500 93 V N 2.661 122.643 119.914 0.114 0.000 2.439 93 V HA 0.046 4.166 4.120 0.000 0.000 0.271 93 V C 1.610 177.764 176.094 0.099 0.000 1.040 93 V CA 0.023 62.404 62.300 0.134 0.000 1.002 93 V CB 1.217 33.087 31.823 0.078 0.000 1.000 93 V HN 0.011 nan 8.190 nan 0.000 0.477 94 L N 3.839 125.126 121.223 0.107 0.000 2.253 94 L HA 0.516 4.856 4.340 0.000 0.000 0.205 94 L C 0.962 177.861 176.870 0.049 0.000 1.078 94 L CA 0.977 55.857 54.840 0.067 0.000 0.805 94 L CB -0.119 41.975 42.059 0.058 0.000 0.963 94 L HN 0.746 nan 8.230 nan 0.000 0.459 95 A N -0.246 122.607 122.820 0.054 0.000 2.599 95 A HA 0.640 4.960 4.320 0.000 0.000 0.290 95 A C -1.330 176.281 177.584 0.046 0.000 1.101 95 A CA -0.413 51.647 52.037 0.039 0.000 0.674 95 A CB 1.490 20.505 19.000 0.026 0.000 1.277 95 A HN -0.112 nan 8.150 nan 0.000 0.419 96 V N -0.826 119.109 119.914 0.034 0.000 2.769 96 V HA 0.912 5.032 4.120 0.000 0.000 0.312 96 V C 0.167 176.276 176.094 0.025 0.000 1.061 96 V CA -0.294 62.027 62.300 0.035 0.000 0.931 96 V CB 0.740 32.580 31.823 0.029 0.000 1.010 96 V HN 1.845 nan 8.190 nan 0.000 0.433 97 V N 0.000 119.929 119.914 0.025 0.000 2.409 97 V HA 0.000 4.120 4.120 0.000 0.000 0.244 97 V CA 0.000 62.310 62.300 0.017 0.000 1.235 97 V CB 0.000 31.831 31.823 0.013 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556