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 1o82_1_C 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 0.000 176.280 176.300 -0.034 0.000 0.000 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.000 1 M CB 0.000 32.683 32.600 0.138 0.000 0.000 2 A N 0.934 123.747 122.820 -0.011 0.000 1.874 2 A HA -0.048 4.272 4.320 0.001 0.000 0.214 2 A C 1.881 179.415 177.584 -0.085 0.000 1.189 2 A CA 1.995 54.018 52.037 -0.023 0.000 0.615 2 A CB -0.409 18.595 19.000 0.008 0.000 0.830 2 A HN 0.417 nan 8.150 nan 0.000 0.443 3 K N -0.532 119.805 120.400 -0.106 0.000 2.026 3 K HA -0.165 4.156 4.320 0.001 0.000 0.208 3 K C 1.718 178.156 176.600 -0.269 0.000 1.048 3 K CA 1.634 57.840 56.287 -0.134 0.000 0.929 3 K CB -0.080 32.375 32.500 -0.075 0.000 0.713 3 K HN 0.371 nan 8.250 nan 0.000 0.439 4 E N -0.679 119.203 120.200 -0.531 0.000 2.170 4 E HA -0.059 4.292 4.350 0.001 0.000 0.191 4 E C 1.467 177.513 176.600 -0.923 0.000 0.981 4 E CA 0.953 56.823 56.400 -0.884 0.000 0.830 4 E CB 0.147 28.928 29.700 -1.532 0.000 0.775 4 E HN 0.393 nan 8.360 nan 0.000 0.470 5 F N -0.766 119.023 119.950 -0.267 0.000 2.706 5 F HA 0.322 4.849 4.527 0.000 0.000 0.313 5 F C 1.338 177.061 175.800 -0.127 0.000 1.096 5 F CA 0.083 57.964 58.000 -0.199 0.000 1.219 5 F CB 1.030 39.881 39.000 -0.248 0.000 1.051 5 F HN 0.041 nan 8.300 nan 0.000 0.568 6 G N 2.059 110.858 108.800 -0.001 0.000 2.179 6 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 6 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 6 G C 0.106 175.021 174.900 0.024 0.000 1.010 6 G CA -0.109 44.994 45.100 0.004 0.000 0.736 6 G HN 0.355 nan 8.290 nan 0.000 0.513 7 I N 1.826 122.421 120.570 0.040 0.000 2.379 7 I HA 0.226 4.397 4.170 0.001 0.000 0.290 7 I C -1.576 174.557 176.117 0.027 0.000 1.063 7 I CA -2.127 59.194 61.300 0.035 0.000 1.351 7 I CB 0.907 38.933 38.000 0.044 0.000 1.410 7 I HN -0.103 nan 8.210 nan 0.000 0.505 8 P HA 0.002 nan 4.420 nan 0.000 0.267 8 P C 0.509 177.824 177.300 0.025 0.000 1.200 8 P CA -0.077 63.034 63.100 0.019 0.000 0.772 8 P CB 0.833 32.541 31.700 0.014 0.000 0.855 9 A N 3.350 126.185 122.820 0.025 0.000 1.917 9 A HA -0.233 4.087 4.320 0.001 0.000 0.219 9 A C 2.149 179.750 177.584 0.028 0.000 1.182 9 A CA 2.420 54.475 52.037 0.031 0.000 0.633 9 A CB -1.638 17.378 19.000 0.027 0.000 0.819 9 A HN 0.573 nan 8.150 nan 0.000 0.448 10 A N -0.839 121.994 122.820 0.021 0.000 1.933 10 A HA 0.038 4.358 4.320 0.001 0.000 0.218 10 A C 2.241 179.837 177.584 0.020 0.000 1.175 10 A CA 1.784 53.832 52.037 0.018 0.000 0.628 10 A CB -0.800 18.208 19.000 0.013 0.000 0.814 10 A HN 0.403 nan 8.150 nan 0.000 0.444 11 V N -0.279 119.647 119.914 0.021 0.000 2.323 11 V HA -0.178 3.943 4.120 0.001 0.000 0.244 11 V C 3.057 179.170 176.094 0.031 0.000 1.041 11 V CA 1.777 64.091 62.300 0.022 0.000 1.025 11 V CB -1.229 30.605 31.823 0.019 0.000 0.656 11 V HN 0.595 nan 8.190 nan 0.000 0.451 12 A N 0.679 123.523 122.820 0.041 0.000 1.908 12 A HA -0.126 4.195 4.320 0.001 0.000 0.218 12 A C 2.406 180.024 177.584 0.056 0.000 1.181 12 A CA 2.068 54.140 52.037 0.059 0.000 0.627 12 A CB -1.267 17.779 19.000 0.076 0.000 0.818 12 A HN 0.534 nan 8.150 nan 0.000 0.445 13 G N -1.273 107.554 108.800 0.044 0.000 2.422 13 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 13 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 13 G C 1.560 176.477 174.900 0.029 0.000 1.146 13 G CA 1.630 46.752 45.100 0.037 0.000 0.769 13 G HN 0.436 nan 8.290 nan 0.000 0.547 14 T N 0.897 115.466 114.554 0.025 0.000 2.708 14 T HA -0.123 4.227 4.350 0.001 0.000 0.266 14 T C 2.546 177.259 174.700 0.022 0.000 1.037 14 T CA 1.287 63.398 62.100 0.018 0.000 1.146 14 T CB -0.338 68.539 68.868 0.014 0.000 0.865 14 T HN 0.053 nan 8.240 nan 0.000 0.435 15 V N 1.658 121.592 119.914 0.032 0.000 2.332 15 V HA -0.131 3.990 4.120 0.001 0.000 0.248 15 V C 2.484 178.605 176.094 0.045 0.000 1.055 15 V CA 1.532 63.857 62.300 0.041 0.000 1.038 15 V CB -0.678 31.176 31.823 0.051 0.000 0.651 15 V HN 0.457 nan 8.190 nan 0.000 0.450 16 L N -0.051 121.202 121.223 0.049 0.000 2.141 16 L HA -0.113 4.227 4.340 0.001 0.000 0.209 16 L C 2.383 179.269 176.870 0.028 0.000 1.094 16 L CA 1.120 55.988 54.840 0.047 0.000 0.763 16 L CB -0.746 41.345 42.059 0.054 0.000 0.908 16 L HN 0.380 nan 8.230 nan 0.000 0.437 17 N N -0.016 118.696 118.700 0.020 0.000 2.188 17 N HA -0.124 4.616 4.740 0.001 0.000 0.184 17 N C 1.916 177.427 175.510 0.001 0.000 1.018 17 N CA 1.047 54.102 53.050 0.008 0.000 0.858 17 N CB -0.295 38.193 38.487 0.002 0.000 0.989 17 N HN 0.099 nan 8.380 nan 0.000 0.426 18 V N 0.707 120.623 119.914 0.004 0.000 2.343 18 V HA -0.158 3.962 4.120 0.001 0.000 0.247 18 V C 2.426 178.525 176.094 0.008 0.000 1.051 18 V CA 1.050 63.348 62.300 -0.004 0.000 1.036 18 V CB -0.495 31.331 31.823 0.004 0.000 0.654 18 V HN 0.044 nan 8.190 nan 0.000 0.451 19 V N 0.147 120.077 119.914 0.025 0.000 2.255 19 V HA -0.302 3.818 4.120 0.001 0.000 0.247 19 V C 2.420 178.526 176.094 0.019 0.000 1.051 19 V CA 2.312 64.632 62.300 0.033 0.000 1.018 19 V CB -0.721 31.127 31.823 0.041 0.000 0.641 19 V HN 0.627 nan 8.190 nan 0.000 0.445 20 E N 0.240 120.447 120.200 0.012 0.000 2.204 20 E HA -0.112 4.238 4.350 0.001 0.000 0.194 20 E C 2.060 178.659 176.600 -0.002 0.000 0.989 20 E CA 1.116 57.519 56.400 0.005 0.000 0.824 20 E CB -0.251 29.450 29.700 0.003 0.000 0.756 20 E HN 0.605 nan 8.360 nan 0.000 0.477 21 A N 0.555 123.369 122.820 -0.010 0.000 2.238 21 A HA 0.231 4.552 4.320 0.001 0.000 0.208 21 A C 1.640 179.209 177.584 -0.025 0.000 1.177 21 A CA 0.721 52.744 52.037 -0.023 0.000 0.804 21 A CB -0.299 18.678 19.000 -0.040 0.000 0.823 21 A HN 0.297 nan 8.150 nan 0.000 0.482 22 G N -1.190 107.607 108.800 -0.006 0.000 2.198 22 G HA2 -0.028 3.932 3.960 0.001 0.000 0.257 22 G HA3 -0.028 3.932 3.960 0.001 0.000 0.257 22 G C 0.705 175.607 174.900 0.002 0.000 1.042 22 G CA 0.433 45.539 45.100 0.011 0.000 0.791 22 G HN 1.288 nan 8.290 nan 0.000 0.502 23 G N -1.502 107.283 108.800 -0.024 0.000 2.683 23 G HA2 0.383 4.343 3.960 0.001 0.000 0.260 23 G HA3 0.383 4.343 3.960 0.001 0.000 0.260 23 G C 0.419 175.370 174.900 0.085 0.000 1.238 23 G CA -0.456 44.596 45.100 -0.080 0.000 0.934 23 G HN 0.301 nan 8.290 nan 0.000 0.534 24 W N -0.352 120.954 121.300 0.010 0.000 2.190 24 W HA 0.256 4.916 4.660 -0.000 0.000 0.330 24 W C 1.411 177.937 176.519 0.011 0.000 1.299 24 W CA -1.129 56.222 57.345 0.009 0.000 1.215 24 W CB 0.323 29.787 29.460 0.007 0.000 1.147 24 W HN 0.159 nan 8.180 nan 0.000 0.563 25 V N 2.524 122.583 119.914 0.241 0.000 2.324 25 V HA -0.355 3.765 4.120 0.001 0.000 0.250 25 V C 2.364 178.530 176.094 0.120 0.000 1.060 25 V CA 3.008 65.387 62.300 0.131 0.000 1.042 25 V CB -1.303 30.563 31.823 0.072 0.000 0.650 25 V HN 0.793 nan 8.190 nan 0.000 0.450 26 T N -2.843 111.790 114.554 0.131 0.000 2.759 26 T HA -0.255 4.095 4.350 0.001 0.000 0.269 26 T C 1.772 176.554 174.700 0.135 0.000 1.042 26 T CA 2.148 64.310 62.100 0.102 0.000 1.140 26 T CB -0.836 68.072 68.868 0.067 0.000 0.864 26 T HN 0.470 nan 8.240 nan 0.000 0.455 27 T N 2.057 116.733 114.554 0.204 0.000 2.746 27 T HA 0.111 4.461 4.350 0.001 0.000 0.267 27 T C 1.944 176.696 174.700 0.087 0.000 1.039 27 T CA 1.316 63.501 62.100 0.141 0.000 1.142 27 T CB -0.450 68.494 68.868 0.127 0.000 0.866 27 T HN 0.416 nan 8.240 nan 0.000 0.444 28 I N 0.742 121.365 120.570 0.088 0.000 2.179 28 I HA -0.142 4.028 4.170 0.001 0.000 0.242 28 I C 2.473 178.616 176.117 0.044 0.000 1.088 28 I CA 0.875 62.212 61.300 0.062 0.000 1.357 28 I CB -0.474 37.569 38.000 0.071 0.000 1.051 28 I HN 0.071 nan 8.210 nan 0.000 0.409 29 V N 0.162 120.102 119.914 0.043 0.000 2.343 29 V HA -0.282 3.838 4.120 0.001 0.000 0.247 29 V C 2.543 178.647 176.094 0.017 0.000 1.051 29 V CA 2.193 64.505 62.300 0.020 0.000 1.036 29 V CB -0.611 31.221 31.823 0.016 0.000 0.654 29 V HN 0.379 nan 8.190 nan 0.000 0.451 30 S N -0.151 115.567 115.700 0.031 0.000 2.368 30 S HA -0.120 4.351 4.470 0.001 0.000 0.225 30 S C 1.873 176.485 174.600 0.019 0.000 1.030 30 S CA 1.697 59.912 58.200 0.026 0.000 0.999 30 S CB -0.331 62.893 63.200 0.040 0.000 0.844 30 S HN 0.511 nan 8.310 nan 0.000 0.459 31 I N 1.239 121.822 120.570 0.023 0.000 2.226 31 I HA -0.171 3.999 4.170 0.001 0.000 0.245 31 I C 2.043 178.164 176.117 0.006 0.000 1.100 31 I CA 1.080 62.390 61.300 0.016 0.000 1.374 31 I CB -0.350 37.663 38.000 0.021 0.000 1.057 31 I HN 0.226 nan 8.210 nan 0.000 0.413 32 L N 0.220 121.443 121.223 0.001 0.000 2.056 32 L HA -0.181 4.159 4.340 0.001 0.000 0.207 32 L C 2.833 179.688 176.870 -0.025 0.000 1.078 32 L CA 1.912 56.740 54.840 -0.019 0.000 0.749 32 L CB -1.028 41.010 42.059 -0.034 0.000 0.901 32 L HN 0.427 nan 8.230 nan 0.000 0.433 33 T N -2.594 111.949 114.554 -0.019 0.000 2.821 33 T HA -0.089 4.262 4.350 0.001 0.000 0.267 33 T C 1.926 176.619 174.700 -0.012 0.000 1.046 33 T CA 0.874 62.962 62.100 -0.019 0.000 1.139 33 T CB -0.348 68.511 68.868 -0.015 0.000 0.871 33 T HN 0.297 nan 8.240 nan 0.000 0.454 34 A N 0.708 123.525 122.820 -0.005 0.000 2.015 34 A HA 0.158 4.478 4.320 0.001 0.000 0.219 34 A C 2.511 180.094 177.584 -0.003 0.000 1.163 34 A CA 1.090 53.126 52.037 -0.001 0.000 0.646 34 A CB -0.998 18.004 19.000 0.004 0.000 0.806 34 A HN 0.400 nan 8.150 nan 0.000 0.448 35 V N -1.273 118.638 119.914 -0.005 0.000 2.970 35 V HA 0.307 4.427 4.120 0.001 0.000 0.260 35 V C 1.294 177.385 176.094 -0.006 0.000 1.100 35 V CA 1.721 64.019 62.300 -0.003 0.000 1.122 35 V CB -0.781 31.040 31.823 -0.002 0.000 0.721 35 V HN 1.243 nan 8.190 nan 0.000 0.483 36 G N -0.368 108.426 108.800 -0.011 0.000 2.378 36 G HA2 -0.215 3.745 3.960 0.001 0.000 0.198 36 G HA3 -0.215 3.745 3.960 0.001 0.000 0.198 36 G C 0.706 175.596 174.900 -0.017 0.000 1.223 36 G CA 0.480 45.573 45.100 -0.011 0.000 1.088 36 G HN 0.965 nan 8.290 nan 0.000 0.530 37 S N -0.014 115.680 115.700 -0.010 0.000 2.447 37 S HA 0.151 4.621 4.470 0.001 0.000 0.233 37 S C 2.439 177.032 174.600 -0.011 0.000 1.006 37 S CA 1.931 60.124 58.200 -0.011 0.000 0.957 37 S CB -0.449 62.750 63.200 -0.001 0.000 0.773 37 S HN 2.073 nan 8.310 nan 0.000 0.507 38 G N 1.476 110.277 108.800 0.002 0.000 2.402 38 G HA2 0.139 4.099 3.960 0.001 0.000 0.216 38 G HA3 0.139 4.099 3.960 0.001 0.000 0.216 38 G C 1.409 176.262 174.900 -0.077 0.000 1.162 38 G CA 0.493 45.608 45.100 0.024 0.000 0.777 38 G HN 0.628 nan 8.290 nan 0.000 0.539 39 G N 0.940 109.694 108.800 -0.076 0.000 2.402 39 G HA2 -0.124 3.836 3.960 0.001 0.000 0.216 39 G HA3 -0.124 3.836 3.960 0.001 0.000 0.216 39 G C 1.785 176.591 174.900 -0.156 0.000 1.162 39 G CA 0.622 45.651 45.100 -0.120 0.000 0.777 39 G HN 0.412 nan 8.290 nan 0.000 0.539 40 L N 0.879 122.036 121.223 -0.109 0.000 2.131 40 L HA -0.090 4.250 4.340 0.001 0.000 0.210 40 L C 3.145 179.923 176.870 -0.153 0.000 1.092 40 L CA 1.108 55.884 54.840 -0.106 0.000 0.759 40 L CB -0.362 41.660 42.059 -0.062 0.000 0.903 40 L HN 0.178 nan 8.230 nan 0.000 0.435 41 S N 0.168 115.763 115.700 -0.175 0.000 2.368 41 S HA -0.164 4.307 4.470 0.001 0.000 0.224 41 S C 1.846 176.143 174.600 -0.505 0.000 1.029 41 S CA 1.150 59.231 58.200 -0.198 0.000 0.988 41 S CB -0.310 62.895 63.200 0.009 0.000 0.838 41 S HN 0.262 nan 8.310 nan 0.000 0.462 42 L N 1.974 122.669 121.223 -0.880 0.000 2.046 42 L HA 0.035 4.376 4.340 0.001 0.000 0.208 42 L C 1.898 178.508 176.870 -0.434 0.000 1.077 42 L CA 1.547 55.790 54.840 -0.995 0.000 0.747 42 L CB -0.694 40.857 42.059 -0.846 0.000 0.896 42 L HN 0.275 nan 8.230 nan 0.000 0.432 43 L N -0.669 120.376 121.223 -0.297 0.000 2.083 43 L HA -0.184 4.156 4.340 0.001 0.000 0.209 43 L C 2.622 179.370 176.870 -0.202 0.000 1.083 43 L CA 1.125 55.845 54.840 -0.200 0.000 0.752 43 L CB -0.853 41.127 42.059 -0.133 0.000 0.899 43 L HN 0.400 nan 8.230 nan 0.000 0.433 44 A N -0.118 122.590 122.820 -0.187 0.000 1.930 44 A HA -0.094 4.226 4.320 0.001 0.000 0.217 44 A C 2.514 180.009 177.584 -0.148 0.000 1.175 44 A CA 1.453 53.411 52.037 -0.131 0.000 0.627 44 A CB -0.573 18.379 19.000 -0.080 0.000 0.815 44 A HN 0.381 nan 8.150 nan 0.000 0.443 45 A N -0.119 122.593 122.820 -0.180 0.000 1.972 45 A HA 0.206 4.526 4.320 0.001 0.000 0.219 45 A C 2.363 179.694 177.584 -0.423 0.000 1.169 45 A CA 1.730 53.690 52.037 -0.128 0.000 0.635 45 A CB -0.809 18.244 19.000 0.088 0.000 0.810 45 A HN 1.042 nan 8.150 nan 0.000 0.446 46 A N -1.080 121.310 122.820 -0.717 0.000 2.121 46 A HA 0.315 4.636 4.320 0.001 0.000 0.218 46 A C 2.220 179.540 177.584 -0.441 0.000 1.154 46 A CA 1.636 53.020 52.037 -1.088 0.000 0.679 46 A CB -1.314 17.271 19.000 -0.692 0.000 0.795 46 A HN 1.773 nan 8.150 nan 0.000 0.458 47 G N 0.052 108.698 108.800 -0.257 0.000 2.699 47 G HA2 -0.506 3.455 3.960 0.001 0.000 0.347 47 G HA3 -0.506 3.455 3.960 0.001 0.000 0.347 47 G C 1.189 176.037 174.900 -0.086 0.000 1.225 47 G CA 1.542 46.568 45.100 -0.123 0.000 0.973 47 G HN 0.625 nan 8.290 nan 0.000 0.551 48 R N 0.850 121.323 120.500 -0.046 0.000 2.070 48 R HA 0.143 4.484 4.340 0.001 0.000 0.232 48 R C 1.424 177.718 176.300 -0.010 0.000 1.138 48 R CA 1.398 57.488 56.100 -0.017 0.000 0.936 48 R CB -0.533 29.771 30.300 0.007 0.000 0.839 48 R HN 0.667 nan 8.270 nan 0.000 0.429 49 E N 1.744 121.950 120.200 0.010 0.000 2.467 49 E HA -0.035 4.316 4.350 0.001 0.000 0.264 49 E C -0.076 176.542 176.600 0.029 0.000 1.020 49 E CA 0.209 56.639 56.400 0.049 0.000 0.945 49 E CB 0.641 30.429 29.700 0.147 0.000 0.942 49 E HN 0.233 nan 8.360 nan 0.000 0.449 50 S N 2.380 118.109 115.700 0.048 0.000 2.562 50 S HA -0.048 4.423 4.470 0.001 0.000 0.281 50 S C 1.134 175.783 174.600 0.083 0.000 1.333 50 S CA -0.646 57.581 58.200 0.045 0.000 1.052 50 S CB 0.592 63.820 63.200 0.047 0.000 0.884 50 S HN 0.544 nan 8.310 nan 0.000 0.506 51 I N 3.569 124.178 120.570 0.065 0.000 2.315 51 I HA -0.148 4.022 4.170 0.001 0.000 0.251 51 I C 2.273 178.482 176.117 0.153 0.000 1.125 51 I CA 1.785 63.150 61.300 0.109 0.000 1.392 51 I CB -0.658 37.378 38.000 0.059 0.000 1.065 51 I HN 0.968 nan 8.210 nan 0.000 0.424 52 K N 0.360 120.826 120.400 0.111 0.000 2.002 52 K HA -0.168 4.152 4.320 0.001 0.000 0.209 52 K C 2.145 178.804 176.600 0.099 0.000 1.048 52 K CA 1.565 57.911 56.287 0.100 0.000 0.930 52 K CB -0.347 32.205 32.500 0.086 0.000 0.714 52 K HN 0.372 nan 8.250 nan 0.000 0.438 53 A N 0.297 123.177 122.820 0.100 0.000 1.933 53 A HA -0.200 4.120 4.320 0.001 0.000 0.218 53 A C 2.083 179.735 177.584 0.114 0.000 1.175 53 A CA 1.482 53.572 52.037 0.088 0.000 0.628 53 A CB -0.900 18.149 19.000 0.082 0.000 0.814 53 A HN 0.612 nan 8.150 nan 0.000 0.444 54 Y N 0.465 120.783 120.300 0.031 0.000 2.145 54 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 54 Y C 1.919 177.844 175.900 0.041 0.000 1.145 54 Y CA 1.866 59.989 58.100 0.037 0.000 1.148 54 Y CB -0.283 38.209 38.460 0.053 0.000 0.981 54 Y HN 0.210 nan 8.280 nan 0.000 0.507 55 L N -0.119 121.151 121.223 0.078 0.000 2.201 55 L HA -0.183 4.157 4.340 0.001 0.000 0.212 55 L C 2.368 179.204 176.870 -0.056 0.000 1.105 55 L CA 1.247 56.083 54.840 -0.007 0.000 0.775 55 L CB -0.460 41.664 42.059 0.109 0.000 0.913 55 L HN 0.136 nan 8.230 nan 0.000 0.440 56 K N 0.415 120.802 120.400 -0.022 0.000 2.057 56 K HA -0.235 4.085 4.320 0.001 0.000 0.207 56 K C 2.168 178.723 176.600 -0.074 0.000 1.049 56 K CA 1.437 57.707 56.287 -0.029 0.000 0.931 56 K CB -0.081 32.419 32.500 -0.001 0.000 0.714 56 K HN 0.164 nan 8.250 nan 0.000 0.440 57 K N 1.171 121.507 120.400 -0.107 0.000 2.057 57 K HA -0.155 4.165 4.320 0.001 0.000 0.206 57 K C 1.823 178.291 176.600 -0.220 0.000 1.050 57 K CA 1.293 57.495 56.287 -0.142 0.000 0.935 57 K CB 0.177 32.595 32.500 -0.137 0.000 0.715 57 K HN 0.020 nan 8.250 nan 0.000 0.439 58 E N 0.785 120.788 120.200 -0.327 0.000 2.077 58 E HA -0.178 4.172 4.350 0.001 0.000 0.193 58 E C 2.091 178.547 176.600 -0.240 0.000 0.989 58 E CA 1.159 57.329 56.400 -0.384 0.000 0.800 58 E CB -0.136 29.264 29.700 -0.499 0.000 0.746 58 E HN 0.457 nan 8.360 nan 0.000 0.452 59 I N 1.101 121.581 120.570 -0.150 0.000 2.252 59 I HA -0.261 3.909 4.170 0.001 0.000 0.245 59 I C 2.657 178.722 176.117 -0.088 0.000 1.102 59 I CA 1.061 62.307 61.300 -0.090 0.000 1.385 59 I CB -0.213 37.758 38.000 -0.047 0.000 1.064 59 I HN 0.040 nan 8.210 nan 0.000 0.414 60 K N 1.511 121.857 120.400 -0.091 0.000 2.063 60 K HA -0.209 4.111 4.320 0.001 0.000 0.208 60 K C 1.990 178.539 176.600 -0.085 0.000 1.048 60 K CA 1.602 57.844 56.287 -0.075 0.000 0.928 60 K CB 0.091 32.550 32.500 -0.068 0.000 0.713 60 K HN 0.258 nan 8.250 nan 0.000 0.442 61 K N -0.324 120.004 120.400 -0.120 0.000 2.166 61 K HA 0.010 4.331 4.320 0.001 0.000 0.201 61 K C 1.858 178.383 176.600 -0.125 0.000 1.052 61 K CA 0.851 57.065 56.287 -0.122 0.000 0.969 61 K CB 0.261 32.670 32.500 -0.151 0.000 0.761 61 K HN 0.059 nan 8.250 nan 0.000 0.459 62 K N -0.031 120.278 120.400 -0.151 0.000 2.365 62 K HA 0.128 4.448 4.320 0.001 0.000 0.195 62 K C 0.294 176.844 176.600 -0.083 0.000 1.079 62 K CA 0.387 56.592 56.287 -0.136 0.000 0.979 62 K CB 1.176 33.552 32.500 -0.206 0.000 0.929 62 K HN 0.240 nan 8.250 nan 0.000 0.523 63 G N 2.184 110.940 108.800 -0.073 0.000 2.705 63 G HA2 -0.251 3.709 3.960 0.001 0.000 0.686 63 G HA3 -0.251 3.709 3.960 0.001 0.000 0.686 63 G C 0.049 174.934 174.900 -0.024 0.000 1.285 63 G CA -0.060 45.015 45.100 -0.041 0.000 0.800 63 G HN 0.125 nan 8.290 nan 0.000 0.611 64 K N 0.527 120.923 120.400 -0.008 0.000 2.032 64 K HA -0.144 4.176 4.320 0.001 0.000 0.209 64 K C 2.655 179.273 176.600 0.030 0.000 1.048 64 K CA 1.913 58.208 56.287 0.013 0.000 0.927 64 K CB -0.169 32.339 32.500 0.013 0.000 0.712 64 K HN 0.548 nan 8.250 nan 0.000 0.441 65 R N 0.010 120.523 120.500 0.022 0.000 2.096 65 R HA -0.194 4.146 4.340 0.001 0.000 0.240 65 R C 2.093 178.422 176.300 0.048 0.000 1.139 65 R CA 1.805 57.924 56.100 0.031 0.000 0.952 65 R CB -0.422 29.890 30.300 0.019 0.000 0.854 65 R HN 0.314 nan 8.270 nan 0.000 0.436 66 A N 0.048 122.889 122.820 0.034 0.000 1.969 66 A HA -0.050 4.271 4.320 0.001 0.000 0.218 66 A C 2.257 179.903 177.584 0.103 0.000 1.169 66 A CA 1.341 53.406 52.037 0.047 0.000 0.635 66 A CB -0.291 18.708 19.000 -0.002 0.000 0.810 66 A HN 0.247 nan 8.150 nan 0.000 0.445 67 V N 0.217 120.183 119.914 0.086 0.000 2.358 67 V HA -0.258 3.862 4.120 0.001 0.000 0.246 67 V C 2.397 178.673 176.094 0.302 0.000 1.047 67 V CA 1.960 64.377 62.300 0.196 0.000 1.035 67 V CB -0.683 31.204 31.823 0.107 0.000 0.658 67 V HN 0.574 nan 8.190 nan 0.000 0.452 68 I N 0.559 121.236 120.570 0.178 0.000 2.163 68 I HA -0.280 3.890 4.170 0.001 0.000 0.243 68 I C 2.686 178.894 176.117 0.151 0.000 1.085 68 I CA 1.623 63.013 61.300 0.150 0.000 1.347 68 I CB -0.599 37.456 38.000 0.091 0.000 1.044 68 I HN 0.296 nan 8.210 nan 0.000 0.408 69 A N 0.257 123.163 122.820 0.143 0.000 1.908 69 A HA -0.230 4.091 4.320 0.001 0.000 0.218 69 A C 1.234 178.917 177.584 0.165 0.000 1.181 69 A CA 0.944 53.055 52.037 0.123 0.000 0.627 69 A CB -0.880 18.180 19.000 0.100 0.000 0.818 69 A HN 0.573 nan 8.150 nan 0.000 0.445 70 W N 0.000 121.310 121.300 0.016 0.000 2.388 70 W HA 0.000 4.660 4.660 0.001 0.000 0.303 70 W CA 0.000 57.349 57.345 0.006 0.000 1.226 70 W CB 0.000 29.473 29.460 0.022 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535