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 1o83_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGIPAA VAGTVLNVVE AGGWVTTIVS ILTAVGSGGL SLLAAAGRES DATA SEQUENCE IKAYLKKEIK KKGKRAVIAW 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.303 176.300 0.004 0.000 0.000 1 M CA 0.000 55.316 55.300 0.027 0.000 0.000 1 M CB 0.000 32.680 32.600 0.133 0.000 0.000 2 A N 0.986 123.811 122.820 0.008 0.000 1.872 2 A HA -0.080 4.236 4.320 -0.006 0.000 0.214 2 A C 1.853 179.394 177.584 -0.071 0.000 1.187 2 A CA 2.141 54.171 52.037 -0.011 0.000 0.614 2 A CB -0.391 18.616 19.000 0.012 0.000 0.826 2 A HN 0.427 nan 8.150 nan 0.000 0.442 3 K N -0.575 119.767 120.400 -0.097 0.000 2.062 3 K HA -0.120 4.196 4.320 -0.006 0.000 0.205 3 K C 1.679 178.122 176.600 -0.261 0.000 1.051 3 K CA 1.514 57.726 56.287 -0.125 0.000 0.941 3 K CB -0.044 32.419 32.500 -0.062 0.000 0.719 3 K HN 0.368 nan 8.250 nan 0.000 0.440 4 E N -0.726 119.167 120.200 -0.511 0.000 2.250 4 E HA -0.049 4.297 4.350 -0.006 0.000 0.192 4 E C 1.305 177.283 176.600 -1.037 0.000 0.986 4 E CA 0.856 56.718 56.400 -0.897 0.000 0.849 4 E CB 0.235 29.050 29.700 -1.475 0.000 0.797 4 E HN 0.387 nan 8.360 nan 0.000 0.482 5 F N -0.828 118.957 119.950 -0.275 0.000 2.784 5 F HA 0.332 4.854 4.527 -0.007 0.000 0.323 5 F C 1.365 177.090 175.800 -0.124 0.000 1.085 5 F CA 0.165 58.046 58.000 -0.198 0.000 1.196 5 F CB 0.934 39.793 39.000 -0.236 0.000 1.053 5 F HN 0.032 nan 8.300 nan 0.000 0.578 6 G N 2.061 110.864 108.800 0.004 0.000 2.160 6 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.251 6 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.251 6 G C 0.039 174.954 174.900 0.026 0.000 1.008 6 G CA -0.131 44.972 45.100 0.006 0.000 0.724 6 G HN 0.329 nan 8.290 nan 0.000 0.514 7 I N 1.714 122.310 120.570 0.043 0.000 2.352 7 I HA 0.257 4.423 4.170 -0.006 0.000 0.290 7 I C -1.638 174.495 176.117 0.026 0.000 1.036 7 I CA -2.248 59.071 61.300 0.033 0.000 1.336 7 I CB 1.107 39.127 38.000 0.034 0.000 1.407 7 I HN -0.104 nan 8.210 nan 0.000 0.497 8 P HA 0.041 nan 4.420 nan 0.000 0.269 8 P C 0.458 177.771 177.300 0.023 0.000 1.209 8 P CA -0.159 62.952 63.100 0.017 0.000 0.776 8 P CB 0.881 32.588 31.700 0.012 0.000 0.876 9 A N 3.228 126.062 122.820 0.024 0.000 1.948 9 A HA -0.221 4.095 4.320 -0.006 0.000 0.220 9 A C 2.134 179.733 177.584 0.024 0.000 1.177 9 A CA 2.335 54.389 52.037 0.028 0.000 0.636 9 A CB -1.643 17.373 19.000 0.026 0.000 0.815 9 A HN 0.572 nan 8.150 nan 0.000 0.449 10 A N -0.860 121.970 122.820 0.017 0.000 1.972 10 A HA 0.048 4.364 4.320 -0.006 0.000 0.219 10 A C 2.202 179.793 177.584 0.013 0.000 1.169 10 A CA 1.794 53.838 52.037 0.013 0.000 0.635 10 A CB -0.664 18.341 19.000 0.008 0.000 0.810 10 A HN 0.402 nan 8.150 nan 0.000 0.446 11 V N -0.545 119.378 119.914 0.014 0.000 2.407 11 V HA -0.103 4.013 4.120 -0.006 0.000 0.245 11 V C 3.010 179.116 176.094 0.020 0.000 1.041 11 V CA 1.550 63.858 62.300 0.013 0.000 1.040 11 V CB -1.101 30.728 31.823 0.011 0.000 0.671 11 V HN 0.577 nan 8.190 nan 0.000 0.455 12 A N 0.844 123.681 122.820 0.030 0.000 1.877 12 A HA -0.112 4.204 4.320 -0.006 0.000 0.216 12 A C 2.407 180.018 177.584 0.044 0.000 1.186 12 A CA 2.065 54.129 52.037 0.045 0.000 0.620 12 A CB -1.289 17.749 19.000 0.064 0.000 0.822 12 A HN 0.518 nan 8.150 nan 0.000 0.443 13 G N -1.240 107.582 108.800 0.036 0.000 2.418 13 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.217 13 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.217 13 G C 1.571 176.483 174.900 0.020 0.000 1.158 13 G CA 1.655 46.773 45.100 0.029 0.000 0.771 13 G HN 0.430 nan 8.290 nan 0.000 0.545 14 T N 0.818 115.381 114.554 0.014 0.000 2.684 14 T HA -0.126 4.220 4.350 -0.006 0.000 0.267 14 T C 2.551 177.256 174.700 0.008 0.000 1.036 14 T CA 1.294 63.397 62.100 0.006 0.000 1.148 14 T CB -0.303 68.566 68.868 0.002 0.000 0.863 14 T HN 0.060 nan 8.240 nan 0.000 0.436 15 V N 1.640 121.565 119.914 0.017 0.000 2.287 15 V HA -0.130 3.986 4.120 -0.006 0.000 0.248 15 V C 2.484 178.595 176.094 0.028 0.000 1.053 15 V CA 1.531 63.845 62.300 0.023 0.000 1.027 15 V CB -0.671 31.169 31.823 0.030 0.000 0.646 15 V HN 0.465 nan 8.190 nan 0.000 0.447 16 L N 0.068 121.311 121.223 0.034 0.000 2.141 16 L HA -0.135 4.201 4.340 -0.006 0.000 0.209 16 L C 2.340 179.222 176.870 0.019 0.000 1.094 16 L CA 1.194 56.053 54.840 0.032 0.000 0.763 16 L CB -0.748 41.334 42.059 0.039 0.000 0.908 16 L HN 0.386 nan 8.230 nan 0.000 0.437 17 N N -0.196 118.511 118.700 0.012 0.000 2.244 17 N HA -0.108 4.628 4.740 -0.006 0.000 0.183 17 N C 1.899 177.408 175.510 -0.002 0.000 1.016 17 N CA 0.903 53.954 53.050 0.003 0.000 0.866 17 N CB -0.222 38.264 38.487 -0.003 0.000 0.980 17 N HN 0.085 nan 8.380 nan 0.000 0.430 18 V N 0.455 120.368 119.914 -0.001 0.000 2.358 18 V HA -0.144 3.972 4.120 -0.006 0.000 0.246 18 V C 2.363 178.465 176.094 0.012 0.000 1.047 18 V CA 1.013 63.309 62.300 -0.006 0.000 1.035 18 V CB -0.421 31.398 31.823 -0.006 0.000 0.658 18 V HN 0.045 nan 8.190 nan 0.000 0.452 19 V N 0.081 120.009 119.914 0.023 0.000 2.255 19 V HA -0.293 3.823 4.120 -0.006 0.000 0.247 19 V C 2.407 178.514 176.094 0.022 0.000 1.051 19 V CA 2.253 64.572 62.300 0.031 0.000 1.018 19 V CB -0.682 31.161 31.823 0.033 0.000 0.641 19 V HN 0.626 nan 8.190 nan 0.000 0.445 20 E N 0.168 120.376 120.200 0.013 0.000 2.204 20 E HA -0.113 4.233 4.350 -0.006 0.000 0.194 20 E C 2.037 178.642 176.600 0.007 0.000 0.989 20 E CA 1.111 57.515 56.400 0.008 0.000 0.824 20 E CB -0.237 29.465 29.700 0.003 0.000 0.756 20 E HN 0.603 nan 8.360 nan 0.000 0.477 21 A N 0.482 123.305 122.820 0.004 0.000 2.238 21 A HA 0.250 4.566 4.320 -0.006 0.000 0.208 21 A C 1.628 179.218 177.584 0.011 0.000 1.177 21 A CA 0.669 52.706 52.037 -0.000 0.000 0.804 21 A CB -0.273 18.717 19.000 -0.016 0.000 0.823 21 A HN 0.287 nan 8.150 nan 0.000 0.482 22 G N -0.972 107.843 108.800 0.025 0.000 2.221 22 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.265 22 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.265 22 G C 0.715 175.658 174.900 0.072 0.000 1.041 22 G CA 0.459 45.588 45.100 0.048 0.000 0.807 22 G HN 1.296 nan 8.290 nan 0.000 0.502 23 G N -1.502 107.327 108.800 0.047 0.000 2.684 23 G HA2 0.370 4.326 3.960 -0.006 0.000 0.255 23 G HA3 0.370 4.326 3.960 -0.006 0.000 0.255 23 G C 0.481 175.495 174.900 0.190 0.000 1.219 23 G CA -0.387 44.734 45.100 0.035 0.000 0.901 23 G HN 0.330 nan 8.290 nan 0.000 0.548 24 W N -0.318 120.986 121.300 0.007 0.000 2.181 24 W HA 0.245 4.901 4.660 -0.007 0.000 0.335 24 W C 1.416 177.940 176.519 0.008 0.000 1.310 24 W CA -1.103 56.246 57.345 0.007 0.000 1.226 24 W CB -0.005 29.458 29.460 0.005 0.000 1.155 24 W HN 0.158 nan 8.180 nan 0.000 0.565 25 V N 2.321 122.369 119.914 0.223 0.000 2.332 25 V HA -0.328 3.788 4.120 -0.006 0.000 0.248 25 V C 2.323 178.500 176.094 0.137 0.000 1.055 25 V CA 2.889 65.268 62.300 0.132 0.000 1.038 25 V CB -1.394 30.471 31.823 0.070 0.000 0.651 25 V HN 0.786 nan 8.190 nan 0.000 0.450 26 T N -3.205 111.450 114.554 0.169 0.000 2.881 26 T HA -0.201 4.145 4.350 -0.006 0.000 0.270 26 T C 1.744 176.550 174.700 0.177 0.000 1.068 26 T CA 1.877 64.069 62.100 0.153 0.000 1.131 26 T CB -0.618 68.334 68.868 0.140 0.000 0.871 26 T HN 0.457 nan 8.240 nan 0.000 0.479 27 T N 2.076 116.769 114.554 0.231 0.000 2.737 27 T HA 0.143 4.490 4.350 -0.006 0.000 0.265 27 T C 1.895 176.639 174.700 0.073 0.000 1.038 27 T CA 1.185 63.359 62.100 0.123 0.000 1.144 27 T CB -0.405 68.494 68.868 0.053 0.000 0.866 27 T HN 0.405 nan 8.240 nan 0.000 0.434 28 I N 0.852 121.470 120.570 0.080 0.000 2.226 28 I HA -0.149 4.017 4.170 -0.006 0.000 0.245 28 I C 2.448 178.589 176.117 0.040 0.000 1.100 28 I CA 0.865 62.197 61.300 0.053 0.000 1.374 28 I CB -0.455 37.581 38.000 0.062 0.000 1.057 28 I HN 0.077 nan 8.210 nan 0.000 0.413 29 V N 0.894 120.837 119.914 0.048 0.000 2.343 29 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 29 V C 2.668 178.776 176.094 0.024 0.000 1.051 29 V CA 2.293 64.611 62.300 0.029 0.000 1.036 29 V CB -0.849 30.992 31.823 0.031 0.000 0.654 29 V HN 0.628 nan 8.190 nan 0.000 0.451 30 S N -0.033 115.691 115.700 0.039 0.000 2.383 30 S HA -0.112 4.355 4.470 -0.006 0.000 0.227 30 S C 1.943 176.554 174.600 0.018 0.000 1.026 30 S CA 1.486 59.705 58.200 0.031 0.000 0.981 30 S CB -0.607 62.620 63.200 0.045 0.000 0.818 30 S HN 0.537 nan 8.310 nan 0.000 0.472 31 I N 1.396 121.976 120.570 0.017 0.000 2.252 31 I HA -0.113 4.053 4.170 -0.006 0.000 0.245 31 I C 2.435 178.553 176.117 0.001 0.000 1.102 31 I CA 1.155 62.459 61.300 0.008 0.000 1.385 31 I CB -0.384 37.621 38.000 0.007 0.000 1.064 31 I HN 0.268 nan 8.210 nan 0.000 0.414 32 L N -0.129 121.092 121.223 -0.003 0.000 2.093 32 L HA -0.167 4.169 4.340 -0.006 0.000 0.208 32 L C 2.589 179.447 176.870 -0.020 0.000 1.085 32 L CA 1.319 56.147 54.840 -0.020 0.000 0.755 32 L CB -0.863 41.173 42.059 -0.038 0.000 0.904 32 L HN 0.242 nan 8.230 nan 0.000 0.435 33 T N 0.008 114.555 114.554 -0.011 0.000 2.788 33 T HA -0.159 4.187 4.350 -0.006 0.000 0.268 33 T C 1.951 176.648 174.700 -0.004 0.000 1.044 33 T CA 1.310 63.405 62.100 -0.008 0.000 1.139 33 T CB -0.164 68.703 68.868 -0.002 0.000 0.867 33 T HN 0.448 nan 8.240 nan 0.000 0.454 34 A N 0.709 123.529 122.820 -0.001 0.000 2.067 34 A HA 0.026 4.342 4.320 -0.006 0.000 0.219 34 A C 2.451 180.034 177.584 -0.001 0.000 1.158 34 A CA 0.812 52.849 52.037 0.000 0.000 0.661 34 A CB -0.675 18.326 19.000 0.002 0.000 0.801 34 A HN 0.381 nan 8.150 nan 0.000 0.452 35 V N -1.123 118.789 119.914 -0.003 0.000 2.667 35 V HA 0.229 4.345 4.120 -0.006 0.000 0.252 35 V C 1.659 177.752 176.094 -0.001 0.000 1.065 35 V CA 1.269 63.568 62.300 -0.002 0.000 1.083 35 V CB -1.337 30.483 31.823 -0.005 0.000 0.692 35 V HN 1.118 nan 8.190 nan 0.000 0.468 36 G N -0.631 108.166 108.800 -0.004 0.000 2.445 36 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.212 36 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.212 36 G C 0.813 175.711 174.900 -0.003 0.000 1.217 36 G CA 0.424 45.522 45.100 -0.002 0.000 1.002 36 G HN 0.241 nan 8.290 nan 0.000 0.574 37 S N 0.048 115.750 115.700 0.003 0.000 2.372 37 S HA -0.123 4.343 4.470 -0.006 0.000 0.227 37 S C 2.630 177.240 174.600 0.017 0.000 1.044 37 S CA 3.061 61.266 58.200 0.008 0.000 1.050 37 S CB -1.096 62.111 63.200 0.012 0.000 0.901 37 S HN 2.060 nan 8.310 nan 0.000 0.447 38 G N -0.005 108.811 108.800 0.027 0.000 2.418 38 G HA2 -0.035 3.921 3.960 -0.006 0.000 0.217 38 G HA3 -0.035 3.921 3.960 -0.006 0.000 0.217 38 G C 1.475 176.374 174.900 -0.002 0.000 1.158 38 G CA 0.955 46.090 45.100 0.060 0.000 0.771 38 G HN 0.649 nan 8.290 nan 0.000 0.545 39 G N 0.850 109.630 108.800 -0.034 0.000 2.402 39 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.216 39 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.216 39 G C 1.793 176.629 174.900 -0.106 0.000 1.162 39 G CA 0.662 45.711 45.100 -0.084 0.000 0.777 39 G HN 0.421 nan 8.290 nan 0.000 0.539 40 L N 0.769 121.955 121.223 -0.061 0.000 2.131 40 L HA -0.070 4.267 4.340 -0.006 0.000 0.210 40 L C 3.122 179.947 176.870 -0.075 0.000 1.092 40 L CA 1.009 55.815 54.840 -0.057 0.000 0.759 40 L CB -0.356 41.687 42.059 -0.027 0.000 0.903 40 L HN 0.169 nan 8.230 nan 0.000 0.435 41 S N 0.119 115.785 115.700 -0.056 0.000 2.368 41 S HA -0.147 4.320 4.470 -0.006 0.000 0.224 41 S C 1.830 176.296 174.600 -0.223 0.000 1.029 41 S CA 1.114 59.304 58.200 -0.016 0.000 0.988 41 S CB -0.245 63.063 63.200 0.179 0.000 0.838 41 S HN 0.261 nan 8.310 nan 0.000 0.462 42 L N 1.979 122.831 121.223 -0.618 0.000 2.056 42 L HA 0.061 4.397 4.340 -0.006 0.000 0.207 42 L C 1.867 178.504 176.870 -0.388 0.000 1.078 42 L CA 1.546 55.792 54.840 -0.991 0.000 0.749 42 L CB -0.783 40.660 42.059 -1.027 0.000 0.901 42 L HN 0.277 nan 8.230 nan 0.000 0.433 43 L N -0.486 120.594 121.223 -0.239 0.000 2.079 43 L HA -0.202 4.134 4.340 -0.006 0.000 0.210 43 L C 2.607 179.391 176.870 -0.143 0.000 1.081 43 L CA 1.258 56.014 54.840 -0.139 0.000 0.752 43 L CB -0.874 41.132 42.059 -0.088 0.000 0.896 43 L HN 0.405 nan 8.230 nan 0.000 0.433 44 A N -0.291 122.452 122.820 -0.130 0.000 1.968 44 A HA -0.021 4.295 4.320 -0.006 0.000 0.217 44 A C 2.487 179.993 177.584 -0.129 0.000 1.169 44 A CA 1.235 53.213 52.037 -0.097 0.000 0.638 44 A CB -0.522 18.450 19.000 -0.047 0.000 0.812 44 A HN 0.371 nan 8.150 nan 0.000 0.446 45 A N -0.087 122.643 122.820 -0.151 0.000 2.070 45 A HA 0.201 4.517 4.320 -0.006 0.000 0.220 45 A C 2.288 179.534 177.584 -0.563 0.000 1.159 45 A CA 1.649 53.592 52.037 -0.157 0.000 0.656 45 A CB -0.714 18.348 19.000 0.105 0.000 0.800 45 A HN 0.998 nan 8.150 nan 0.000 0.453 46 A N -1.297 121.109 122.820 -0.690 0.000 2.121 46 A HA 0.359 4.676 4.320 -0.006 0.000 0.218 46 A C 2.057 179.394 177.584 -0.411 0.000 1.154 46 A CA 1.569 53.073 52.037 -0.889 0.000 0.679 46 A CB -1.128 17.645 19.000 -0.377 0.000 0.795 46 A HN 1.934 nan 8.150 nan 0.000 0.458 47 G N -0.550 108.098 108.800 -0.253 0.000 2.565 47 G HA2 -0.377 3.580 3.960 -0.006 0.000 0.295 47 G HA3 -0.377 3.580 3.960 -0.006 0.000 0.295 47 G C 0.787 175.635 174.900 -0.086 0.000 1.165 47 G CA 0.613 45.635 45.100 -0.130 0.000 0.977 47 G HN 0.521 nan 8.290 nan 0.000 0.546 48 R N 1.445 121.913 120.500 -0.053 0.000 2.334 48 R HA 0.257 4.593 4.340 -0.006 0.000 0.216 48 R C 0.633 176.924 176.300 -0.016 0.000 0.905 48 R CA 0.171 56.254 56.100 -0.029 0.000 1.064 48 R CB 0.226 30.516 30.300 -0.016 0.000 1.046 48 R HN 0.584 nan 8.270 nan 0.000 0.508 49 E N 0.958 121.148 120.200 -0.018 0.000 2.313 49 E HA 0.077 4.423 4.350 -0.006 0.000 0.272 49 E C -0.200 176.412 176.600 0.020 0.000 1.038 49 E CA -0.304 56.109 56.400 0.021 0.000 0.863 49 E CB 1.365 31.108 29.700 0.072 0.000 1.060 49 E HN 0.064 nan 8.360 nan 0.000 0.402 50 S N 1.996 117.720 115.700 0.040 0.000 2.579 50 S HA -0.034 4.432 4.470 -0.006 0.000 0.275 50 S C 1.091 175.740 174.600 0.082 0.000 1.345 50 S CA -0.524 57.702 58.200 0.043 0.000 1.031 50 S CB 0.674 63.901 63.200 0.044 0.000 0.892 50 S HN 0.602 nan 8.310 nan 0.000 0.529 51 I N 1.837 122.451 120.570 0.073 0.000 2.361 51 I HA -0.096 4.070 4.170 -0.006 0.000 0.251 51 I C 2.301 178.509 176.117 0.153 0.000 1.133 51 I CA 1.691 63.066 61.300 0.125 0.000 1.413 51 I CB -0.608 37.437 38.000 0.076 0.000 1.073 51 I HN 0.959 nan 8.210 nan 0.000 0.424 52 K N 0.456 120.920 120.400 0.106 0.000 2.025 52 K HA -0.128 4.188 4.320 -0.006 0.000 0.207 52 K C 2.148 178.802 176.600 0.089 0.000 1.049 52 K CA 1.420 57.762 56.287 0.091 0.000 0.933 52 K CB -0.320 32.227 32.500 0.078 0.000 0.714 52 K HN 0.380 nan 8.250 nan 0.000 0.438 53 A N 0.265 123.143 122.820 0.096 0.000 1.902 53 A HA -0.196 4.120 4.320 -0.006 0.000 0.217 53 A C 2.088 179.744 177.584 0.121 0.000 1.181 53 A CA 1.480 53.571 52.037 0.089 0.000 0.623 53 A CB -0.920 18.129 19.000 0.081 0.000 0.818 53 A HN 0.594 nan 8.150 nan 0.000 0.443 54 Y N 0.497 120.814 120.300 0.028 0.000 2.145 54 Y HA -0.141 4.406 4.550 -0.005 0.000 0.286 54 Y C 1.948 177.871 175.900 0.039 0.000 1.145 54 Y CA 1.818 59.941 58.100 0.037 0.000 1.148 54 Y CB -0.385 38.108 38.460 0.056 0.000 0.981 54 Y HN 0.207 nan 8.280 nan 0.000 0.507 55 L N -0.073 121.152 121.223 0.004 0.000 2.093 55 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 55 L C 2.507 179.322 176.870 -0.091 0.000 1.085 55 L CA 1.392 56.182 54.840 -0.083 0.000 0.755 55 L CB -0.517 41.570 42.059 0.046 0.000 0.904 55 L HN 0.134 nan 8.230 nan 0.000 0.435 56 K N 0.312 120.690 120.400 -0.036 0.000 2.063 56 K HA -0.258 4.059 4.320 -0.006 0.000 0.208 56 K C 2.195 178.752 176.600 -0.072 0.000 1.048 56 K CA 1.575 57.842 56.287 -0.034 0.000 0.928 56 K CB -0.076 32.422 32.500 -0.002 0.000 0.713 56 K HN 0.183 nan 8.250 nan 0.000 0.442 57 K N 1.019 121.364 120.400 -0.093 0.000 2.025 57 K HA -0.162 4.154 4.320 -0.006 0.000 0.207 57 K C 1.834 178.319 176.600 -0.193 0.000 1.049 57 K CA 1.325 57.543 56.287 -0.115 0.000 0.933 57 K CB 0.136 32.584 32.500 -0.086 0.000 0.714 57 K HN 0.036 nan 8.250 nan 0.000 0.438 58 E N 0.883 120.895 120.200 -0.313 0.000 2.085 58 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 58 E C 2.123 178.570 176.600 -0.256 0.000 0.994 58 E CA 1.346 57.506 56.400 -0.399 0.000 0.801 58 E CB -0.229 29.113 29.700 -0.595 0.000 0.743 58 E HN 0.454 nan 8.360 nan 0.000 0.453 59 I N 1.075 121.544 120.570 -0.167 0.000 2.179 59 I HA -0.276 3.890 4.170 -0.006 0.000 0.242 59 I C 2.704 178.767 176.117 -0.090 0.000 1.088 59 I CA 1.213 62.452 61.300 -0.102 0.000 1.357 59 I CB -0.282 37.683 38.000 -0.059 0.000 1.051 59 I HN 0.051 nan 8.210 nan 0.000 0.409 60 K N 1.969 122.317 120.400 -0.086 0.000 2.147 60 K HA -0.217 4.099 4.320 -0.006 0.000 0.205 60 K C 2.066 178.620 176.600 -0.076 0.000 1.049 60 K CA 1.695 57.942 56.287 -0.067 0.000 0.936 60 K CB 0.028 32.495 32.500 -0.055 0.000 0.722 60 K HN 0.410 nan 8.250 nan 0.000 0.446 61 K N -0.800 119.537 120.400 -0.106 0.000 2.334 61 K HA 0.028 4.344 4.320 -0.006 0.000 0.195 61 K C 1.434 177.966 176.600 -0.114 0.000 1.045 61 K CA 0.448 56.671 56.287 -0.105 0.000 1.004 61 K CB 0.388 32.815 32.500 -0.121 0.000 0.837 61 K HN -0.045 nan 8.250 nan 0.000 0.510 62 K N 0.199 120.517 120.400 -0.136 0.000 2.367 62 K HA 0.181 4.497 4.320 -0.006 0.000 0.198 62 K C -0.025 176.527 176.600 -0.081 0.000 1.132 62 K CA 0.477 56.687 56.287 -0.127 0.000 0.941 62 K CB 1.305 33.687 32.500 -0.197 0.000 1.052 62 K HN 0.320 nan 8.250 nan 0.000 0.507 63 G N 1.873 110.629 108.800 -0.073 0.000 2.675 63 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.686 63 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.686 63 G C -0.079 174.804 174.900 -0.028 0.000 1.215 63 G CA -0.184 44.890 45.100 -0.043 0.000 0.777 63 G HN 0.070 nan 8.290 nan 0.000 0.638 64 K N 0.255 120.648 120.400 -0.013 0.000 2.020 64 K HA -0.124 4.192 4.320 -0.006 0.000 0.212 64 K C 2.690 179.305 176.600 0.024 0.000 1.050 64 K CA 1.950 58.240 56.287 0.006 0.000 0.929 64 K CB -0.141 32.363 32.500 0.007 0.000 0.714 64 K HN 0.506 nan 8.250 nan 0.000 0.443 65 R N -0.146 120.365 120.500 0.019 0.000 2.091 65 R HA -0.161 4.175 4.340 -0.006 0.000 0.238 65 R C 2.084 178.412 176.300 0.046 0.000 1.136 65 R CA 1.597 57.715 56.100 0.030 0.000 0.959 65 R CB -0.289 30.022 30.300 0.020 0.000 0.856 65 R HN 0.292 nan 8.270 nan 0.000 0.437 66 A N -0.077 122.762 122.820 0.032 0.000 1.969 66 A HA -0.060 4.256 4.320 -0.006 0.000 0.218 66 A C 2.198 179.838 177.584 0.094 0.000 1.169 66 A CA 1.308 53.371 52.037 0.043 0.000 0.635 66 A CB -0.251 18.747 19.000 -0.003 0.000 0.810 66 A HN 0.229 nan 8.150 nan 0.000 0.445 67 V N 0.163 120.123 119.914 0.076 0.000 2.427 67 V HA -0.230 3.886 4.120 -0.006 0.000 0.248 67 V C 2.374 178.648 176.094 0.300 0.000 1.051 67 V CA 1.773 64.180 62.300 0.178 0.000 1.048 67 V CB -0.666 31.204 31.823 0.079 0.000 0.666 67 V HN 0.564 nan 8.190 nan 0.000 0.456 68 I N 0.646 121.321 120.570 0.174 0.000 2.208 68 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 68 I C 2.680 178.889 176.117 0.153 0.000 1.097 68 I CA 1.625 63.013 61.300 0.147 0.000 1.363 68 I CB -0.552 37.500 38.000 0.087 0.000 1.051 68 I HN 0.304 nan 8.210 nan 0.000 0.413 69 A N 0.203 123.112 122.820 0.148 0.000 1.902 69 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 69 A C 1.218 178.907 177.584 0.174 0.000 1.181 69 A CA 0.817 52.932 52.037 0.129 0.000 0.623 69 A CB -0.824 18.239 19.000 0.105 0.000 0.818 69 A HN 0.564 nan 8.150 nan 0.000 0.443 70 W N 0.000 121.318 121.300 0.030 0.000 2.388 70 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 70 W CA 0.000 57.365 57.345 0.033 0.000 1.226 70 W CB 0.000 29.485 29.460 0.042 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535