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 3oat_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.607 174.600 0.012 0.000 0.000 1 S CA 0.000 58.207 58.200 0.012 0.000 0.000 1 S CB 0.000 63.209 63.200 0.015 0.000 0.000 2 R N 1.773 122.279 120.500 0.009 0.000 3.072 2 R HA 0.202 4.542 4.340 -0.000 0.000 0.220 2 R C -0.628 175.680 176.300 0.013 0.000 1.627 2 R CA 0.120 56.223 56.100 0.006 0.000 1.079 2 R CB -0.533 29.767 30.300 0.001 0.000 1.217 2 R HN 0.307 nan 8.270 nan 0.000 0.615 3 V N 2.608 122.533 119.914 0.018 0.000 2.482 3 V HA 0.056 4.176 4.120 -0.000 0.000 0.295 3 V C 0.131 176.243 176.094 0.030 0.000 1.026 3 V CA -1.289 61.025 62.300 0.023 0.000 0.856 3 V CB 1.811 33.648 31.823 0.023 0.000 1.001 3 V HN 0.721 nan 8.190 nan 0.000 0.424 4 C N 5.320 124.640 119.300 0.032 0.000 2.648 4 C HA 0.120 4.580 4.460 -0.000 0.000 0.406 4 C C 1.747 176.763 174.990 0.044 0.000 1.406 4 C CA 0.085 59.129 59.018 0.043 0.000 1.610 4 C CB -0.380 27.385 27.740 0.042 0.000 2.451 4 C HN 1.019 nan 8.230 nan 0.000 0.608 5 Q N 3.398 123.233 119.800 0.058 0.000 2.437 5 Q HA -0.088 4.252 4.340 -0.000 0.000 0.210 5 Q C 1.878 177.899 176.000 0.034 0.000 0.972 5 Q CA 1.128 56.963 55.803 0.054 0.000 0.903 5 Q CB 0.112 28.897 28.738 0.079 0.000 0.967 5 Q HN 0.890 nan 8.270 nan 0.000 0.486 6 V N -0.147 119.785 119.914 0.029 0.000 2.922 6 V HA -0.050 4.070 4.120 -0.000 0.000 0.242 6 V C 1.771 177.862 176.094 -0.004 0.000 1.094 6 V CA 1.742 64.041 62.300 -0.000 0.000 1.106 6 V CB 0.605 32.419 31.823 -0.015 0.000 0.799 6 V HN 0.464 nan 8.190 nan 0.000 0.474 7 T N -3.613 110.945 114.554 0.007 0.000 3.054 7 T HA 0.354 4.704 4.350 -0.000 0.000 0.255 7 T C 1.551 176.254 174.700 0.005 0.000 1.035 7 T CA 0.825 62.926 62.100 0.002 0.000 0.941 7 T CB 0.560 69.430 68.868 0.004 0.000 1.026 7 T HN 1.329 nan 8.240 nan 0.000 0.533 8 G N 2.075 110.882 108.800 0.010 0.000 2.189 8 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 8 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 8 G C 0.047 174.955 174.900 0.012 0.000 0.975 8 G CA 0.148 45.255 45.100 0.011 0.000 0.644 8 G HN 0.636 nan 8.290 nan 0.000 0.537 9 K N 1.286 121.694 120.400 0.014 0.000 2.361 9 K HA 0.248 4.568 4.320 -0.000 0.000 0.283 9 K C 1.157 177.768 176.600 0.018 0.000 1.078 9 K CA 0.366 56.662 56.287 0.014 0.000 1.041 9 K CB 0.126 32.636 32.500 0.017 0.000 0.932 9 K HN 0.748 nan 8.250 nan 0.000 0.462 10 R N 2.680 123.190 120.500 0.017 0.000 2.797 10 R HA 0.544 4.884 4.340 -0.000 0.000 0.251 10 R C -2.707 173.611 176.300 0.030 0.000 1.107 10 R CA -2.224 53.889 56.100 0.022 0.000 1.084 10 R CB -0.105 30.206 30.300 0.019 0.000 1.205 10 R HN 0.155 nan 8.270 nan 0.000 0.515 11 P HA 0.102 nan 4.420 nan 0.000 0.274 11 P C -0.697 176.645 177.300 0.070 0.000 1.231 11 P CA -0.630 62.507 63.100 0.061 0.000 0.790 11 P CB 1.063 32.794 31.700 0.052 0.000 0.951 12 V N -1.449 118.536 119.914 0.118 0.000 3.158 12 V HA 0.900 5.020 4.120 -0.000 0.000 0.315 12 V C -0.416 175.808 176.094 0.216 0.000 1.148 12 V CA -0.808 61.563 62.300 0.119 0.000 1.042 12 V CB 1.641 33.490 31.823 0.044 0.000 1.101 12 V HN 0.661 nan 8.190 nan 0.000 0.448 13 T N -0.844 113.815 114.554 0.176 0.000 2.888 13 T HA 0.946 5.296 4.350 -0.000 0.000 0.284 13 T C 0.031 174.896 174.700 0.274 0.000 1.017 13 T CA -0.007 62.211 62.100 0.196 0.000 1.022 13 T CB 1.232 70.160 68.868 0.101 0.000 1.013 13 T HN 1.852 nan 8.240 nan 0.000 0.465 14 G N 1.475 110.466 108.800 0.318 0.000 2.606 14 G HA2 0.525 4.485 3.960 -0.000 0.000 0.300 14 G HA3 0.525 4.485 3.960 -0.000 0.000 0.300 14 G C -1.269 173.722 174.900 0.152 0.000 1.360 14 G CA -0.908 44.393 45.100 0.335 0.000 0.783 14 G HN 0.686 nan 8.290 nan 0.000 0.484 15 N N -0.747 118.031 118.700 0.130 0.000 2.495 15 N HA 0.324 5.064 4.740 -0.000 0.000 0.294 15 N C 0.529 176.048 175.510 0.014 0.000 1.276 15 N CA -0.615 52.468 53.050 0.054 0.000 0.973 15 N CB 0.996 39.515 38.487 0.053 0.000 1.143 15 N HN 0.431 nan 8.380 nan 0.000 0.589 16 N N 0.326 119.028 118.700 0.004 0.000 2.564 16 N HA 0.078 4.818 4.740 -0.000 0.000 0.202 16 N C -0.753 174.769 175.510 0.021 0.000 1.052 16 N CA 0.276 53.321 53.050 -0.009 0.000 0.872 16 N CB 0.276 38.748 38.487 -0.026 0.000 1.303 16 N HN 0.276 nan 8.380 nan 0.000 0.440 17 R N 1.021 121.539 120.500 0.029 0.000 1.933 17 R HA -0.098 4.242 4.340 -0.000 0.000 0.367 17 R C 0.206 176.542 176.300 0.060 0.000 1.206 17 R CA 0.025 56.149 56.100 0.041 0.000 1.060 17 R CB -2.528 27.797 30.300 0.042 0.000 3.102 17 R HN 0.443 nan 8.270 nan 0.000 0.490 18 S N 0.865 116.605 115.700 0.067 0.000 2.607 18 S HA 0.384 4.854 4.470 -0.000 0.000 0.272 18 S C 1.125 175.840 174.600 0.193 0.000 1.166 18 S CA -0.455 57.809 58.200 0.108 0.000 1.021 18 S CB 0.648 63.885 63.200 0.061 0.000 1.113 18 S HN 0.618 nan 8.310 nan 0.000 0.531 19 H N 0.376 119.447 119.070 0.002 0.000 2.423 19 H HA 0.231 4.787 4.556 -0.000 0.000 0.297 19 H C 2.132 177.462 175.328 0.003 0.000 1.075 19 H CA 1.434 57.484 56.048 0.003 0.000 1.342 19 H CB -0.898 28.865 29.762 0.002 0.000 1.395 19 H HN 0.713 nan 8.280 nan 0.000 0.530 20 A N 0.115 123.014 122.820 0.131 0.000 2.239 20 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 20 A C 1.094 178.705 177.584 0.046 0.000 1.171 20 A CA 0.316 52.394 52.037 0.068 0.000 0.768 20 A CB -0.448 18.581 19.000 0.048 0.000 0.790 20 A HN 0.482 nan 8.150 nan 0.000 0.478 21 L N -0.896 120.357 121.223 0.051 0.000 3.730 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.410 21 L C -0.968 175.920 176.870 0.029 0.000 1.234 21 L CA -0.275 54.586 54.840 0.034 0.000 0.911 21 L CB -1.685 40.386 42.059 0.020 0.000 1.942 21 L HN 0.425 nan 8.230 nan 0.000 0.860 22 N N 1.432 120.151 118.700 0.032 0.000 2.406 22 N HA 0.485 5.225 4.740 -0.000 0.000 0.251 22 N C 0.476 175.997 175.510 0.020 0.000 1.069 22 N CA 0.593 53.657 53.050 0.023 0.000 0.947 22 N CB 1.365 39.864 38.487 0.019 0.000 1.111 22 N HN 0.360 nan 8.380 nan 0.000 0.497 23 A N 2.461 125.291 122.820 0.018 0.000 2.511 23 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 23 A C 0.049 177.639 177.584 0.010 0.000 1.069 23 A CA 0.192 52.239 52.037 0.017 0.000 0.763 23 A CB -0.073 18.937 19.000 0.018 0.000 1.001 23 A HN 0.575 nan 8.150 nan 0.000 0.498 24 T N 2.481 117.039 114.554 0.006 0.000 3.335 24 T HA 0.267 4.617 4.350 -0.000 0.000 0.321 24 T C -0.689 174.006 174.700 -0.009 0.000 0.960 24 T CA -1.035 61.063 62.100 -0.004 0.000 1.034 24 T CB 0.968 69.829 68.868 -0.012 0.000 1.040 24 T HN 0.558 nan 8.240 nan 0.000 0.454 25 K N 3.226 123.624 120.400 -0.003 0.000 2.491 25 K HA 0.138 4.458 4.320 -0.000 0.000 0.279 25 K C 0.660 177.245 176.600 -0.024 0.000 1.026 25 K CA 0.405 56.691 56.287 -0.001 0.000 1.070 25 K CB 0.510 33.013 32.500 0.005 0.000 0.887 25 K HN 0.893 nan 8.250 nan 0.000 0.481 26 R N 1.585 122.062 120.500 -0.040 0.000 3.003 26 R HA 0.611 4.951 4.340 -0.000 0.000 0.251 26 R C -0.685 175.569 176.300 -0.076 0.000 1.265 26 R CA -0.942 55.102 56.100 -0.093 0.000 1.026 26 R CB 1.037 31.224 30.300 -0.189 0.000 1.307 26 R HN 0.368 nan 8.270 nan 0.000 0.475 27 R N -0.344 120.081 120.500 -0.124 0.000 2.750 27 R HA 0.492 4.832 4.340 -0.000 0.000 0.281 27 R C -1.180 175.022 176.300 -0.163 0.000 0.972 27 R CA -0.702 55.376 56.100 -0.036 0.000 0.912 27 R CB 1.551 31.859 30.300 0.012 0.000 1.187 27 R HN 0.321 nan 8.270 nan 0.000 0.464 28 F N 3.066 123.017 119.950 0.002 0.000 2.425 28 F HA 0.587 5.114 4.527 -0.000 0.000 0.331 28 F C 0.276 176.076 175.800 -0.001 0.000 1.085 28 F CA -0.980 57.021 58.000 0.002 0.000 1.028 28 F CB 1.205 40.207 39.000 0.003 0.000 1.177 28 F HN 0.229 nan 8.300 nan 0.000 0.487 29 L N 0.137 121.462 121.223 0.169 0.000 2.465 29 L HA 0.810 5.150 4.340 -0.000 0.000 0.257 29 L C -3.088 173.822 176.870 0.066 0.000 0.988 29 L CA -2.286 52.611 54.840 0.096 0.000 0.827 29 L CB 1.676 43.766 42.059 0.052 0.000 1.397 29 L HN 0.264 nan 8.230 nan 0.000 0.410 30 P HA 0.176 nan 4.420 nan 0.000 0.272 30 P C -0.851 176.456 177.300 0.012 0.000 1.230 30 P CA -0.281 62.840 63.100 0.034 0.000 0.788 30 P CB 0.385 32.099 31.700 0.025 0.000 0.949 31 N N 1.568 120.284 118.700 0.027 0.000 2.895 31 N HA 0.109 4.849 4.740 -0.000 0.000 0.277 31 N C -0.769 174.730 175.510 -0.017 0.000 1.185 31 N CA 0.051 53.110 53.050 0.014 0.000 1.106 31 N CB -1.093 37.453 38.487 0.098 0.000 1.422 31 N HN 0.193 nan 8.380 nan 0.000 0.521 32 L N 1.603 122.741 121.223 -0.143 0.000 2.468 32 L HA 0.302 4.642 4.340 -0.000 0.000 0.254 32 L C 1.512 178.124 176.870 -0.431 0.000 1.171 32 L CA -0.007 54.754 54.840 -0.132 0.000 0.809 32 L CB 0.646 42.659 42.059 -0.076 0.000 1.155 32 L HN 0.446 nan 8.230 nan 0.000 0.473 33 H N -1.504 117.586 119.070 0.033 0.000 3.090 33 H HA 0.053 4.609 4.556 -0.000 0.000 0.206 33 H C -0.077 175.266 175.328 0.026 0.000 0.936 33 H CA 0.837 56.901 56.048 0.027 0.000 0.937 33 H CB 0.402 30.178 29.762 0.023 0.000 1.091 33 H HN 0.662 nan 8.280 nan 0.000 0.605 34 S N 1.661 117.447 115.700 0.142 0.000 3.285 34 S HA -0.233 4.237 4.470 -0.000 0.000 0.852 34 S C -0.654 173.974 174.600 0.047 0.000 1.066 34 S CA 0.680 58.932 58.200 0.087 0.000 1.184 34 S CB -1.312 61.918 63.200 0.050 0.000 0.953 34 S HN 0.723 nan 8.310 nan 0.000 0.299 35 H N 3.609 122.552 119.070 -0.211 0.000 2.865 35 H HA 0.417 4.973 4.556 0.000 0.000 0.362 35 H C -0.314 174.647 175.328 -0.612 0.000 1.114 35 H CA -0.983 54.795 56.048 -0.450 0.000 1.208 35 H CB 1.413 30.769 29.762 -0.677 0.000 1.727 35 H HN 0.815 nan 8.280 nan 0.000 0.534 36 R N 4.164 124.103 120.500 -0.934 0.000 2.272 36 R HA 0.130 4.470 4.340 -0.000 0.000 0.334 36 R C -0.794 175.139 176.300 -0.612 0.000 1.117 36 R CA -0.207 55.483 56.100 -0.683 0.000 0.966 36 R CB -0.117 29.712 30.300 -0.785 0.000 1.049 36 R HN 0.181 nan 8.270 nan 0.000 0.477 37 F N 2.716 122.709 119.950 0.070 0.000 2.385 37 F HA 0.233 4.760 4.527 0.000 0.000 0.336 37 F C 0.532 176.638 175.800 0.510 0.000 1.100 37 F CA -0.608 57.546 58.000 0.258 0.000 1.116 37 F CB 0.713 39.851 39.000 0.230 0.000 1.166 37 F HN 0.397 nan 8.300 nan 0.000 0.511 38 W N 4.631 126.282 121.300 0.586 0.000 2.417 38 W HA 0.452 5.112 4.660 -0.000 0.000 0.317 38 W C 0.056 176.737 176.519 0.270 0.000 1.121 38 W CA -0.757 56.898 57.345 0.517 0.000 1.208 38 W CB 1.824 31.574 29.460 0.484 0.000 1.253 38 W HN 0.481 nan 8.180 nan 0.000 0.533 39 V N 1.607 121.093 119.914 -0.712 0.000 3.048 39 V HA 0.065 4.185 4.120 -0.000 0.000 0.241 39 V C 1.353 177.091 176.094 -0.592 0.000 1.129 39 V CA 1.751 63.753 62.300 -0.496 0.000 1.128 39 V CB -0.050 31.578 31.823 -0.324 0.000 0.849 39 V HN 0.907 nan 8.190 nan 0.000 0.475 40 E N 0.734 120.293 120.200 -1.067 0.000 5.171 40 E HA -0.450 3.900 4.350 -0.000 0.000 0.184 40 E C 1.559 178.020 176.600 -0.233 0.000 1.101 40 E CA 1.558 57.708 56.400 -0.418 0.000 2.026 40 E CB -1.869 27.826 29.700 -0.009 0.000 1.810 40 E HN 0.708 nan 8.360 nan 0.000 0.414 41 S N -0.533 115.039 115.700 -0.213 0.000 2.500 41 S HA -0.117 4.352 4.470 -0.000 0.000 0.239 41 S C 1.121 175.641 174.600 -0.133 0.000 0.989 41 S CA 1.671 59.795 58.200 -0.127 0.000 0.951 41 S CB -0.071 63.071 63.200 -0.097 0.000 0.759 41 S HN 0.485 nan 8.310 nan 0.000 0.523 42 E N -0.802 119.265 120.200 -0.221 0.000 2.712 42 E HA 0.208 4.558 4.350 -0.000 0.000 0.221 42 E C -0.645 175.799 176.600 -0.259 0.000 0.943 42 E CA -0.259 56.031 56.400 -0.182 0.000 1.259 42 E CB 0.624 30.248 29.700 -0.126 0.000 1.167 42 E HN 0.150 nan 8.360 nan 0.000 0.569 43 K N 1.565 121.716 120.400 -0.415 0.000 3.730 43 K HA -0.217 4.103 4.320 -0.000 0.000 0.276 43 K C -0.661 175.698 176.600 -0.402 0.000 0.904 43 K CA 0.778 56.820 56.287 -0.408 0.000 0.741 43 K CB -0.931 31.540 32.500 -0.049 0.000 1.542 43 K HN 0.242 nan 8.250 nan 0.000 0.446 44 R N -0.026 119.992 120.500 -0.804 0.000 2.728 44 R HA 0.353 4.693 4.340 -0.000 0.000 0.274 44 R C -1.403 174.769 176.300 -0.213 0.000 1.032 44 R CA -0.781 55.140 56.100 -0.298 0.000 0.866 44 R CB 0.826 31.051 30.300 -0.126 0.000 1.263 44 R HN 0.062 nan 8.270 nan 0.000 0.475 45 F N 3.175 123.228 119.950 0.173 0.000 2.313 45 F HA 0.258 4.785 4.527 -0.000 0.000 0.369 45 F C 0.426 176.305 175.800 0.131 0.000 1.109 45 F CA -1.031 57.091 58.000 0.203 0.000 1.132 45 F CB 1.745 40.874 39.000 0.215 0.000 1.291 45 F HN 0.191 nan 8.300 nan 0.000 0.496 46 V N 1.291 121.421 119.914 0.360 0.000 2.408 46 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 46 V C 0.210 176.495 176.094 0.319 0.000 1.047 46 V CA -0.394 62.094 62.300 0.313 0.000 0.937 46 V CB 0.998 33.051 31.823 0.385 0.000 0.999 46 V HN 0.726 nan 8.190 nan 0.000 0.472 47 T N 7.154 121.837 114.554 0.215 0.000 3.145 47 T HA 0.496 4.846 4.350 -0.000 0.000 0.362 47 T C -0.127 174.661 174.700 0.146 0.000 1.340 47 T CA -0.387 61.781 62.100 0.113 0.000 1.069 47 T CB -0.692 68.188 68.868 0.020 0.000 1.129 47 T HN 0.623 nan 8.240 nan 0.000 0.585 48 L N 3.067 124.442 121.223 0.255 0.000 2.464 48 L HA 0.458 4.798 4.340 -0.000 0.000 0.264 48 L C 1.124 178.101 176.870 0.177 0.000 1.199 48 L CA -0.689 54.305 54.840 0.258 0.000 0.818 48 L CB 0.505 42.794 42.059 0.383 0.000 1.102 48 L HN 0.446 nan 8.230 nan 0.000 0.473 49 R N 1.514 122.102 120.500 0.146 0.000 2.230 49 R HA 0.472 4.812 4.340 -0.000 0.000 0.337 49 R C -1.572 174.805 176.300 0.128 0.000 1.063 49 R CA -0.299 55.867 56.100 0.111 0.000 0.935 49 R CB 0.523 30.868 30.300 0.074 0.000 1.121 49 R HN 0.404 nan 8.270 nan 0.000 0.486 50 V N 3.472 123.480 119.914 0.157 0.000 2.604 50 V HA 0.273 4.393 4.120 -0.000 0.000 0.305 50 V C -0.129 176.053 176.094 0.146 0.000 1.043 50 V CA -0.843 61.559 62.300 0.169 0.000 0.888 50 V CB 2.132 34.118 31.823 0.273 0.000 0.995 50 V HN 0.897 nan 8.190 nan 0.000 0.429 51 S N 3.840 119.606 115.700 0.111 0.000 2.528 51 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 51 S C 0.348 175.020 174.600 0.120 0.000 1.297 51 S CA -0.076 58.188 58.200 0.106 0.000 1.052 51 S CB 1.161 64.401 63.200 0.067 0.000 0.917 51 S HN 1.470 nan 8.310 nan 0.000 0.492 52 A N 2.874 125.785 122.820 0.152 0.000 2.561 52 A HA 0.354 4.674 4.320 -0.000 0.000 0.234 52 A C 1.268 178.889 177.584 0.061 0.000 1.055 52 A CA 0.562 52.652 52.037 0.087 0.000 0.756 52 A CB -0.216 18.830 19.000 0.077 0.000 0.986 52 A HN 1.241 nan 8.150 nan 0.000 0.505 53 K N 0.322 120.744 120.400 0.037 0.000 5.752 53 K HA -0.185 4.135 4.320 -0.000 0.000 0.465 53 K C 1.528 178.139 176.600 0.019 0.000 0.351 53 K CA 2.237 58.537 56.287 0.023 0.000 1.972 53 K CB -1.881 30.634 32.500 0.025 0.000 0.559 53 K HN 1.422 nan 8.250 nan 0.000 0.660 54 G N 2.114 110.934 108.800 0.033 0.000 2.529 54 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 54 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 54 G C 1.760 176.676 174.900 0.026 0.000 1.177 54 G CA 1.989 47.108 45.100 0.031 0.000 0.773 54 G HN 0.431 nan 8.290 nan 0.000 0.573 55 M N -0.146 119.490 119.600 0.060 0.000 2.082 55 M HA -0.113 4.367 4.480 -0.000 0.000 0.258 55 M C 2.862 179.166 176.300 0.005 0.000 1.071 55 M CA 1.741 57.078 55.300 0.062 0.000 1.103 55 M CB -0.435 32.191 32.600 0.042 0.000 1.307 55 M HN 0.170 nan 8.290 nan 0.000 0.409 56 R N -0.280 120.221 120.500 0.002 0.000 2.133 56 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 56 R C 2.050 178.336 176.300 -0.022 0.000 1.151 56 R CA 1.501 57.596 56.100 -0.009 0.000 0.971 56 R CB -0.950 29.347 30.300 -0.004 0.000 0.866 56 R HN 0.319 nan 8.270 nan 0.000 0.447 57 V N 1.197 121.094 119.914 -0.028 0.000 2.307 57 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 57 V C 2.251 178.302 176.094 -0.072 0.000 1.045 57 V CA 1.608 63.882 62.300 -0.043 0.000 1.024 57 V CB -0.378 31.421 31.823 -0.040 0.000 0.651 57 V HN 0.130 nan 8.190 nan 0.000 0.449 58 I N 0.619 121.123 120.570 -0.109 0.000 2.163 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 58 I C 2.030 178.077 176.117 -0.116 0.000 1.085 58 I CA 1.746 62.941 61.300 -0.176 0.000 1.347 58 I CB -0.578 37.211 38.000 -0.351 0.000 1.044 58 I HN 0.300 nan 8.210 nan 0.000 0.408 59 D N 0.035 120.392 120.400 -0.071 0.000 2.311 59 D HA -0.189 4.451 4.640 -0.000 0.000 0.212 59 D C 2.060 178.344 176.300 -0.028 0.000 0.972 59 D CA 0.906 54.887 54.000 -0.031 0.000 0.887 59 D CB -0.043 40.751 40.800 -0.010 0.000 0.915 59 D HN 0.389 nan 8.370 nan 0.000 0.497 60 K N 0.388 120.765 120.400 -0.038 0.000 2.309 60 K HA 0.071 4.391 4.320 -0.000 0.000 0.210 60 K C 1.640 178.217 176.600 -0.038 0.000 1.114 60 K CA 0.022 56.291 56.287 -0.031 0.000 0.912 60 K CB 0.288 32.772 32.500 -0.026 0.000 1.198 60 K HN -0.171 nan 8.250 nan 0.000 0.471 61 K N 0.191 120.560 120.400 -0.051 0.000 2.211 61 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 61 K C 0.130 176.691 176.600 -0.065 0.000 1.050 61 K CA 0.878 57.132 56.287 -0.055 0.000 0.945 61 K CB -0.034 32.429 32.500 -0.061 0.000 0.732 61 K HN 0.513 nan 8.250 nan 0.000 0.451 62 G N 0.674 109.425 108.800 -0.081 0.000 3.055 62 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 62 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 62 G C 0.371 175.192 174.900 -0.131 0.000 1.087 62 G CA -0.464 44.583 45.100 -0.088 0.000 0.779 62 G HN 0.105 nan 8.290 nan 0.000 0.599 63 I N 0.525 120.999 120.570 -0.160 0.000 2.194 63 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 63 I C 2.144 178.150 176.117 -0.185 0.000 1.093 63 I CA 1.547 62.714 61.300 -0.222 0.000 1.355 63 I CB -0.291 37.584 38.000 -0.208 0.000 1.046 63 I HN 0.471 nan 8.210 nan 0.000 0.413 64 D N 0.852 121.174 120.400 -0.130 0.000 2.263 64 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 64 D C 2.158 178.389 176.300 -0.115 0.000 0.971 64 D CA 1.495 55.427 54.000 -0.113 0.000 0.867 64 D CB -0.014 40.741 40.800 -0.076 0.000 0.929 64 D HN 0.425 nan 8.370 nan 0.000 0.492 65 T N -0.673 113.813 114.554 -0.114 0.000 3.031 65 T HA 0.025 4.375 4.350 -0.000 0.000 0.254 65 T C 2.255 176.881 174.700 -0.125 0.000 1.060 65 T CA 0.109 62.149 62.100 -0.100 0.000 1.135 65 T CB 0.173 68.994 68.868 -0.079 0.000 0.896 65 T HN -0.041 nan 8.240 nan 0.000 0.472 66 V N 2.085 121.902 119.914 -0.160 0.000 2.379 66 V HA 0.009 4.129 4.120 -0.000 0.000 0.245 66 V C 2.374 178.324 176.094 -0.240 0.000 1.044 66 V CA 1.262 63.454 62.300 -0.181 0.000 1.036 66 V CB -0.726 30.971 31.823 -0.210 0.000 0.664 66 V HN 0.435 nan 8.190 nan 0.000 0.453 67 L N 0.208 121.232 121.223 -0.332 0.000 2.376 67 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 67 L C 2.680 179.344 176.870 -0.344 0.000 1.133 67 L CA 0.926 55.427 54.840 -0.565 0.000 0.816 67 L CB -0.870 40.705 42.059 -0.805 0.000 0.933 67 L HN 0.347 nan 8.230 nan 0.000 0.449 68 A N 0.457 123.161 122.820 -0.193 0.000 1.877 68 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 68 A C 1.309 178.848 177.584 -0.076 0.000 1.186 68 A CA 0.899 52.876 52.037 -0.100 0.000 0.620 68 A CB -0.326 18.627 19.000 -0.077 0.000 0.822 68 A HN 0.433 nan 8.150 nan 0.000 0.443 69 E N -1.062 119.084 120.200 -0.089 0.000 2.585 69 E HA 0.343 4.693 4.350 -0.000 0.000 0.256 69 E C 0.747 177.305 176.600 -0.069 0.000 1.383 69 E CA 0.081 56.443 56.400 -0.064 0.000 1.029 69 E CB 0.171 29.833 29.700 -0.064 0.000 1.044 69 E HN 0.324 nan 8.360 nan 0.000 0.595 70 L N -1.885 119.321 121.223 -0.028 0.000 3.519 70 L HA -0.472 3.868 4.340 -0.000 0.000 0.056 70 L C 2.219 179.130 176.870 0.068 0.000 4.396 70 L CA 2.086 56.936 54.840 0.018 0.000 0.548 70 L CB -1.475 40.582 42.059 -0.003 0.000 3.530 70 L HN 0.587 nan 8.230 nan 0.000 0.816 71 R N 0.709 121.262 120.500 0.089 0.000 2.112 71 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 71 R C 2.123 178.461 176.300 0.063 0.000 1.137 71 R CA 2.511 58.690 56.100 0.132 0.000 0.944 71 R CB -0.445 29.942 30.300 0.144 0.000 0.857 71 R HN 0.616 nan 8.270 nan 0.000 0.435 72 A N 0.116 122.953 122.820 0.028 0.000 2.119 72 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 72 A C 2.034 179.628 177.584 0.015 0.000 1.153 72 A CA 1.374 53.420 52.037 0.015 0.000 0.692 72 A CB -0.427 18.573 19.000 -0.000 0.000 0.799 72 A HN 0.491 nan 8.150 nan 0.000 0.458 73 R N -1.874 118.638 120.500 0.020 0.000 2.308 73 R HA 0.309 4.649 4.340 -0.000 0.000 0.202 73 R C 1.207 177.523 176.300 0.027 0.000 0.898 73 R CA 1.161 57.272 56.100 0.018 0.000 1.046 73 R CB 0.042 30.350 30.300 0.013 0.000 1.026 73 R HN 0.590 nan 8.270 nan 0.000 0.512 74 G N 0.529 109.352 108.800 0.039 0.000 2.259 74 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 74 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 74 G C -0.286 174.647 174.900 0.054 0.000 1.001 74 G CA -0.002 45.122 45.100 0.040 0.000 0.627 74 G HN 0.415 nan 8.290 nan 0.000 0.501 75 E N 1.330 121.571 120.200 0.069 0.000 2.438 75 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 75 E C 1.617 178.291 176.600 0.123 0.000 1.103 75 E CA 0.595 57.047 56.400 0.087 0.000 0.959 75 E CB 0.474 30.227 29.700 0.090 0.000 0.958 75 E HN 0.647 nan 8.360 nan 0.000 0.447 76 K N 2.688 123.149 120.400 0.100 0.000 1.968 76 K HA -0.182 4.138 4.320 -0.000 0.000 0.215 76 K C 0.744 177.386 176.600 0.069 0.000 1.040 76 K CA 0.928 57.249 56.287 0.057 0.000 0.959 76 K CB -0.735 31.785 32.500 0.033 0.000 0.740 76 K HN 0.651 nan 8.250 nan 0.000 0.443 77 Y N 0.000 120.319 120.300 0.032 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.126 58.100 0.043 0.000 0.000 77 Y CB 0.000 38.485 38.460 0.041 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000