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_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 0.000 176.273 176.300 -0.045 0.000 0.000 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.000 1 M CB 0.000 32.665 32.600 0.108 0.000 0.000 2 A N 1.009 123.818 122.820 -0.019 0.000 1.872 2 A HA -0.057 4.263 4.320 0.000 0.000 0.214 2 A C 1.893 179.426 177.584 -0.086 0.000 1.187 2 A CA 2.039 54.060 52.037 -0.027 0.000 0.614 2 A CB -0.430 18.573 19.000 0.004 0.000 0.826 2 A HN 0.426 nan 8.150 nan 0.000 0.442 3 K N -0.626 119.710 120.400 -0.106 0.000 2.057 3 K HA -0.153 4.167 4.320 0.000 0.000 0.206 3 K C 1.631 178.072 176.600 -0.265 0.000 1.050 3 K CA 1.596 57.804 56.287 -0.131 0.000 0.935 3 K CB -0.056 32.403 32.500 -0.069 0.000 0.715 3 K HN 0.364 nan 8.250 nan 0.000 0.439 4 E N -0.713 119.174 120.200 -0.521 0.000 2.190 4 E HA -0.033 4.317 4.350 0.000 0.000 0.191 4 E C 1.334 177.360 176.600 -0.958 0.000 0.978 4 E CA 0.837 56.710 56.400 -0.878 0.000 0.839 4 E CB 0.197 29.018 29.700 -1.465 0.000 0.787 4 E HN 0.376 nan 8.360 nan 0.000 0.473 5 F N -0.636 119.153 119.950 -0.268 0.000 2.706 5 F HA 0.319 4.846 4.527 0.000 0.000 0.313 5 F C 1.345 177.068 175.800 -0.129 0.000 1.096 5 F CA 0.084 57.964 58.000 -0.200 0.000 1.219 5 F CB 0.992 39.840 39.000 -0.252 0.000 1.051 5 F HN 0.030 nan 8.300 nan 0.000 0.568 6 G N 2.072 110.868 108.800 -0.006 0.000 2.203 6 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 6 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 6 G C 0.116 175.028 174.900 0.020 0.000 1.012 6 G CA -0.065 45.036 45.100 0.001 0.000 0.749 6 G HN 0.369 nan 8.290 nan 0.000 0.512 7 I N 1.851 122.443 120.570 0.036 0.000 2.379 7 I HA 0.226 4.396 4.170 0.000 0.000 0.290 7 I C -1.542 174.589 176.117 0.023 0.000 1.063 7 I CA -2.147 59.171 61.300 0.030 0.000 1.351 7 I CB 0.957 38.979 38.000 0.036 0.000 1.410 7 I HN -0.093 nan 8.210 nan 0.000 0.505 8 P HA 0.023 nan 4.420 nan 0.000 0.269 8 P C 0.478 177.792 177.300 0.023 0.000 1.215 8 P CA -0.144 62.966 63.100 0.016 0.000 0.780 8 P CB 0.827 32.534 31.700 0.012 0.000 0.898 9 A N 2.865 125.698 122.820 0.023 0.000 1.917 9 A HA -0.207 4.114 4.320 0.000 0.000 0.219 9 A C 2.155 179.755 177.584 0.026 0.000 1.182 9 A CA 2.343 54.397 52.037 0.029 0.000 0.633 9 A CB -1.654 17.361 19.000 0.026 0.000 0.819 9 A HN 0.572 nan 8.150 nan 0.000 0.448 10 A N -0.743 122.089 122.820 0.020 0.000 1.933 10 A HA 0.014 4.334 4.320 0.000 0.000 0.218 10 A C 2.243 179.838 177.584 0.018 0.000 1.175 10 A CA 1.828 53.875 52.037 0.017 0.000 0.628 10 A CB -0.825 18.182 19.000 0.012 0.000 0.814 10 A HN 0.397 nan 8.150 nan 0.000 0.444 11 V N -0.295 119.631 119.914 0.019 0.000 2.323 11 V HA -0.186 3.934 4.120 0.000 0.000 0.244 11 V C 3.065 179.176 176.094 0.028 0.000 1.041 11 V CA 1.810 64.122 62.300 0.020 0.000 1.025 11 V CB -1.252 30.581 31.823 0.016 0.000 0.656 11 V HN 0.601 nan 8.190 nan 0.000 0.451 12 A N 0.644 123.486 122.820 0.037 0.000 1.908 12 A HA -0.135 4.185 4.320 0.000 0.000 0.218 12 A C 2.405 180.021 177.584 0.054 0.000 1.181 12 A CA 2.108 54.178 52.037 0.054 0.000 0.627 12 A CB -1.280 17.762 19.000 0.070 0.000 0.818 12 A HN 0.538 nan 8.150 nan 0.000 0.445 13 G N -1.287 107.539 108.800 0.042 0.000 2.418 13 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 13 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 13 G C 1.569 176.485 174.900 0.028 0.000 1.158 13 G CA 1.633 46.754 45.100 0.036 0.000 0.771 13 G HN 0.435 nan 8.290 nan 0.000 0.545 14 T N 0.950 115.518 114.554 0.023 0.000 2.708 14 T HA -0.132 4.218 4.350 0.000 0.000 0.266 14 T C 2.549 177.261 174.700 0.021 0.000 1.037 14 T CA 1.332 63.442 62.100 0.016 0.000 1.146 14 T CB -0.370 68.506 68.868 0.013 0.000 0.865 14 T HN 0.051 nan 8.240 nan 0.000 0.435 15 V N 1.679 121.611 119.914 0.031 0.000 2.287 15 V HA -0.145 3.975 4.120 0.000 0.000 0.248 15 V C 2.499 178.619 176.094 0.044 0.000 1.053 15 V CA 1.566 63.889 62.300 0.039 0.000 1.027 15 V CB -0.706 31.145 31.823 0.048 0.000 0.646 15 V HN 0.457 nan 8.190 nan 0.000 0.447 16 L N -0.043 121.209 121.223 0.049 0.000 2.141 16 L HA -0.123 4.217 4.340 0.000 0.000 0.209 16 L C 2.417 179.304 176.870 0.029 0.000 1.094 16 L CA 1.176 56.044 54.840 0.047 0.000 0.763 16 L CB -0.764 41.328 42.059 0.055 0.000 0.908 16 L HN 0.386 nan 8.230 nan 0.000 0.437 17 N N 0.033 118.745 118.700 0.020 0.000 2.120 17 N HA -0.132 4.609 4.740 0.000 0.000 0.188 17 N C 1.932 177.443 175.510 0.001 0.000 1.024 17 N CA 1.114 54.169 53.050 0.008 0.000 0.852 17 N CB -0.385 38.103 38.487 0.002 0.000 1.003 17 N HN 0.096 nan 8.380 nan 0.000 0.424 18 V N 0.857 120.773 119.914 0.003 0.000 2.332 18 V HA -0.179 3.941 4.120 0.000 0.000 0.248 18 V C 2.448 178.547 176.094 0.009 0.000 1.055 18 V CA 1.155 63.452 62.300 -0.004 0.000 1.038 18 V CB -0.557 31.268 31.823 0.004 0.000 0.651 18 V HN 0.055 nan 8.190 nan 0.000 0.450 19 V N 0.028 119.958 119.914 0.026 0.000 2.255 19 V HA -0.290 3.830 4.120 0.000 0.000 0.247 19 V C 2.420 178.526 176.094 0.020 0.000 1.051 19 V CA 2.268 64.588 62.300 0.033 0.000 1.018 19 V CB -0.701 31.147 31.823 0.042 0.000 0.641 19 V HN 0.624 nan 8.190 nan 0.000 0.445 20 E N 0.185 120.393 120.200 0.013 0.000 2.204 20 E HA -0.106 4.244 4.350 0.000 0.000 0.194 20 E C 2.051 178.650 176.600 -0.001 0.000 0.989 20 E CA 1.113 57.517 56.400 0.006 0.000 0.824 20 E CB -0.228 29.475 29.700 0.004 0.000 0.756 20 E HN 0.603 nan 8.360 nan 0.000 0.477 21 A N 0.473 123.288 122.820 -0.008 0.000 2.238 21 A HA 0.255 4.575 4.320 0.000 0.000 0.208 21 A C 1.606 179.176 177.584 -0.024 0.000 1.177 21 A CA 0.696 52.720 52.037 -0.022 0.000 0.804 21 A CB -0.195 18.782 19.000 -0.038 0.000 0.823 21 A HN 0.286 nan 8.150 nan 0.000 0.482 22 G N -1.107 107.690 108.800 -0.005 0.000 2.198 22 G HA2 -0.019 3.941 3.960 0.000 0.000 0.257 22 G HA3 -0.019 3.941 3.960 0.000 0.000 0.257 22 G C 0.696 175.599 174.900 0.004 0.000 1.042 22 G CA 0.419 45.526 45.100 0.013 0.000 0.791 22 G HN 1.268 nan 8.290 nan 0.000 0.502 23 G N -1.496 107.291 108.800 -0.021 0.000 2.653 23 G HA2 0.397 4.358 3.960 0.000 0.000 0.265 23 G HA3 0.397 4.358 3.960 0.000 0.000 0.265 23 G C 0.378 175.330 174.900 0.087 0.000 1.237 23 G CA -0.488 44.565 45.100 -0.079 0.000 0.946 23 G HN 0.294 nan 8.290 nan 0.000 0.522 24 W N -0.527 120.779 121.300 0.010 0.000 2.218 24 W HA 0.294 4.954 4.660 -0.000 0.000 0.326 24 W C 1.370 177.896 176.519 0.011 0.000 1.276 24 W CA -1.137 56.213 57.345 0.009 0.000 1.210 24 W CB 0.481 29.945 29.460 0.006 0.000 1.143 24 W HN 0.158 nan 8.180 nan 0.000 0.563 25 V N 2.338 122.397 119.914 0.242 0.000 2.392 25 V HA -0.341 3.779 4.120 0.000 0.000 0.249 25 V C 2.335 178.501 176.094 0.121 0.000 1.059 25 V CA 2.952 65.331 62.300 0.132 0.000 1.051 25 V CB -1.307 30.560 31.823 0.073 0.000 0.658 25 V HN 0.788 nan 8.190 nan 0.000 0.455 26 T N -2.930 111.706 114.554 0.137 0.000 2.759 26 T HA -0.241 4.109 4.350 0.000 0.000 0.269 26 T C 1.788 176.568 174.700 0.132 0.000 1.042 26 T CA 2.080 64.243 62.100 0.105 0.000 1.140 26 T CB -0.791 68.122 68.868 0.076 0.000 0.864 26 T HN 0.459 nan 8.240 nan 0.000 0.455 27 T N 2.060 116.732 114.554 0.196 0.000 2.746 27 T HA 0.107 4.458 4.350 0.000 0.000 0.267 27 T C 1.936 176.686 174.700 0.083 0.000 1.039 27 T CA 1.333 63.514 62.100 0.135 0.000 1.142 27 T CB -0.439 68.501 68.868 0.120 0.000 0.866 27 T HN 0.410 nan 8.240 nan 0.000 0.444 28 I N 0.673 121.294 120.570 0.085 0.000 2.252 28 I HA -0.126 4.045 4.170 0.000 0.000 0.245 28 I C 2.457 178.599 176.117 0.042 0.000 1.102 28 I CA 0.801 62.137 61.300 0.060 0.000 1.385 28 I CB -0.407 37.634 38.000 0.069 0.000 1.064 28 I HN 0.072 nan 8.210 nan 0.000 0.414 29 V N 0.103 120.043 119.914 0.043 0.000 2.343 29 V HA -0.278 3.842 4.120 0.000 0.000 0.247 29 V C 2.546 178.650 176.094 0.016 0.000 1.051 29 V CA 2.127 64.439 62.300 0.020 0.000 1.036 29 V CB -0.570 31.263 31.823 0.016 0.000 0.654 29 V HN 0.371 nan 8.190 nan 0.000 0.451 30 S N -0.166 115.552 115.700 0.030 0.000 2.368 30 S HA -0.119 4.351 4.470 0.000 0.000 0.225 30 S C 1.863 176.474 174.600 0.017 0.000 1.030 30 S CA 1.697 59.912 58.200 0.025 0.000 0.999 30 S CB -0.322 62.901 63.200 0.040 0.000 0.844 30 S HN 0.517 nan 8.310 nan 0.000 0.459 31 I N 1.197 121.780 120.570 0.021 0.000 2.252 31 I HA -0.170 4.000 4.170 0.000 0.000 0.245 31 I C 2.021 178.140 176.117 0.003 0.000 1.102 31 I CA 1.074 62.382 61.300 0.014 0.000 1.385 31 I CB -0.370 37.641 38.000 0.018 0.000 1.064 31 I HN 0.229 nan 8.210 nan 0.000 0.414 32 L N 0.294 121.516 121.223 -0.003 0.000 2.056 32 L HA -0.173 4.167 4.340 0.000 0.000 0.207 32 L C 2.855 179.708 176.870 -0.028 0.000 1.078 32 L CA 1.884 56.710 54.840 -0.023 0.000 0.749 32 L CB -1.028 41.008 42.059 -0.038 0.000 0.901 32 L HN 0.423 nan 8.230 nan 0.000 0.433 33 T N -2.470 112.072 114.554 -0.020 0.000 2.821 33 T HA -0.114 4.236 4.350 0.000 0.000 0.267 33 T C 1.916 176.608 174.700 -0.013 0.000 1.046 33 T CA 0.935 63.023 62.100 -0.020 0.000 1.139 33 T CB -0.365 68.494 68.868 -0.015 0.000 0.871 33 T HN 0.303 nan 8.240 nan 0.000 0.454 34 A N 0.623 123.440 122.820 -0.006 0.000 2.014 34 A HA 0.190 4.511 4.320 0.000 0.000 0.218 34 A C 2.503 180.085 177.584 -0.004 0.000 1.163 34 A CA 1.027 53.062 52.037 -0.003 0.000 0.652 34 A CB -0.943 18.058 19.000 0.003 0.000 0.808 34 A HN 0.401 nan 8.150 nan 0.000 0.449 35 V N -1.227 118.683 119.914 -0.006 0.000 2.970 35 V HA 0.322 4.442 4.120 0.000 0.000 0.260 35 V C 1.246 177.336 176.094 -0.007 0.000 1.100 35 V CA 1.700 63.997 62.300 -0.005 0.000 1.122 35 V CB -0.751 31.069 31.823 -0.005 0.000 0.721 35 V HN 1.233 nan 8.190 nan 0.000 0.483 36 G N -0.438 108.354 108.800 -0.012 0.000 2.384 36 G HA2 -0.198 3.762 3.960 0.000 0.000 0.204 36 G HA3 -0.198 3.762 3.960 0.000 0.000 0.204 36 G C 0.688 175.578 174.900 -0.017 0.000 1.237 36 G CA 0.447 45.541 45.100 -0.011 0.000 1.060 36 G HN 0.974 nan 8.290 nan 0.000 0.514 37 S N -0.186 115.508 115.700 -0.009 0.000 2.419 37 S HA 0.110 4.580 4.470 0.000 0.000 0.233 37 S C 2.444 177.040 174.600 -0.007 0.000 1.016 37 S CA 2.078 60.272 58.200 -0.009 0.000 0.974 37 S CB -0.543 62.658 63.200 0.001 0.000 0.786 37 S HN 2.123 nan 8.310 nan 0.000 0.492 38 G N 1.244 110.047 108.800 0.005 0.000 2.403 38 G HA2 0.159 4.119 3.960 0.000 0.000 0.216 38 G HA3 0.159 4.119 3.960 0.000 0.000 0.216 38 G C 1.403 176.260 174.900 -0.071 0.000 1.154 38 G CA 0.476 45.594 45.100 0.029 0.000 0.784 38 G HN 0.639 nan 8.290 nan 0.000 0.538 39 G N 0.842 109.596 108.800 -0.076 0.000 2.408 39 G HA2 -0.089 3.872 3.960 0.000 0.000 0.217 39 G HA3 -0.089 3.872 3.960 0.000 0.000 0.217 39 G C 1.765 176.572 174.900 -0.156 0.000 1.150 39 G CA 0.499 45.526 45.100 -0.122 0.000 0.776 39 G HN 0.407 nan 8.290 nan 0.000 0.542 40 L N 0.874 122.032 121.223 -0.107 0.000 2.131 40 L HA -0.070 4.271 4.340 0.000 0.000 0.210 40 L C 3.113 179.895 176.870 -0.147 0.000 1.092 40 L CA 1.037 55.815 54.840 -0.104 0.000 0.759 40 L CB -0.333 41.690 42.059 -0.060 0.000 0.903 40 L HN 0.174 nan 8.230 nan 0.000 0.435 41 S N 0.170 115.771 115.700 -0.164 0.000 2.383 41 S HA -0.154 4.316 4.470 0.000 0.000 0.227 41 S C 1.837 176.150 174.600 -0.479 0.000 1.026 41 S CA 1.054 59.148 58.200 -0.176 0.000 0.981 41 S CB -0.273 62.949 63.200 0.038 0.000 0.818 41 S HN 0.250 nan 8.310 nan 0.000 0.472 42 L N 2.043 122.759 121.223 -0.845 0.000 2.046 42 L HA 0.034 4.374 4.340 0.000 0.000 0.208 42 L C 1.909 178.516 176.870 -0.439 0.000 1.077 42 L CA 1.584 55.835 54.840 -0.982 0.000 0.747 42 L CB -0.732 40.815 42.059 -0.854 0.000 0.896 42 L HN 0.272 nan 8.230 nan 0.000 0.432 43 L N -0.590 120.454 121.223 -0.299 0.000 2.127 43 L HA -0.196 4.144 4.340 0.000 0.000 0.211 43 L C 2.612 179.360 176.870 -0.204 0.000 1.089 43 L CA 1.148 55.866 54.840 -0.204 0.000 0.757 43 L CB -0.876 41.102 42.059 -0.134 0.000 0.899 43 L HN 0.406 nan 8.230 nan 0.000 0.434 44 A N -0.179 122.530 122.820 -0.186 0.000 1.929 44 A HA -0.066 4.254 4.320 0.000 0.000 0.216 44 A C 2.504 180.005 177.584 -0.138 0.000 1.176 44 A CA 1.415 53.376 52.037 -0.127 0.000 0.628 44 A CB -0.520 18.435 19.000 -0.075 0.000 0.816 44 A HN 0.381 nan 8.150 nan 0.000 0.444 45 A N -0.222 122.494 122.820 -0.174 0.000 1.969 45 A HA 0.254 4.574 4.320 0.000 0.000 0.218 45 A C 2.368 179.704 177.584 -0.415 0.000 1.169 45 A CA 1.666 53.626 52.037 -0.128 0.000 0.635 45 A CB -0.725 18.317 19.000 0.070 0.000 0.810 45 A HN 0.957 nan 8.150 nan 0.000 0.445 46 A N -1.285 121.136 122.820 -0.665 0.000 2.014 46 A HA 0.392 4.712 4.320 0.000 0.000 0.218 46 A C 1.933 179.289 177.584 -0.380 0.000 1.163 46 A CA 1.642 53.119 52.037 -0.933 0.000 0.652 46 A CB -1.098 17.505 19.000 -0.662 0.000 0.808 46 A HN 2.008 nan 8.150 nan 0.000 0.449 47 G N -0.886 107.776 108.800 -0.229 0.000 2.528 47 G HA2 -0.330 3.630 3.960 0.000 0.000 0.262 47 G HA3 -0.330 3.630 3.960 0.000 0.000 0.262 47 G C 0.659 175.508 174.900 -0.085 0.000 1.200 47 G CA 0.414 45.444 45.100 -0.116 0.000 0.951 47 G HN 0.600 nan 8.290 nan 0.000 0.566 48 R N 1.253 121.724 120.500 -0.049 0.000 2.334 48 R HA 0.211 4.551 4.340 0.000 0.000 0.220 48 R C 0.868 177.156 176.300 -0.020 0.000 0.917 48 R CA 0.524 56.604 56.100 -0.033 0.000 1.073 48 R CB -0.133 30.155 30.300 -0.020 0.000 1.056 48 R HN 0.579 nan 8.270 nan 0.000 0.506 49 E N 1.123 121.309 120.200 -0.022 0.000 2.338 49 E HA -0.016 4.335 4.350 0.000 0.000 0.272 49 E C -0.734 175.876 176.600 0.017 0.000 1.029 49 E CA -0.080 56.330 56.400 0.016 0.000 0.872 49 E CB 1.006 30.741 29.700 0.058 0.000 1.015 49 E HN 0.114 nan 8.360 nan 0.000 0.417 50 S N 4.109 119.833 115.700 0.039 0.000 2.563 50 S HA -0.113 4.357 4.470 0.000 0.000 0.294 50 S C 1.226 175.874 174.600 0.081 0.000 1.279 50 S CA -0.416 57.812 58.200 0.046 0.000 1.069 50 S CB 0.423 63.654 63.200 0.051 0.000 0.828 50 S HN 0.628 nan 8.310 nan 0.000 0.497 51 I N 4.743 125.352 120.570 0.065 0.000 2.423 51 I HA -0.091 4.079 4.170 0.000 0.000 0.254 51 I C 2.201 178.411 176.117 0.155 0.000 1.151 51 I CA 1.720 63.085 61.300 0.108 0.000 1.421 51 I CB -0.536 37.500 38.000 0.060 0.000 1.079 51 I HN 0.925 nan 8.210 nan 0.000 0.431 52 K N 0.460 120.927 120.400 0.112 0.000 2.002 52 K HA -0.163 4.157 4.320 0.000 0.000 0.209 52 K C 2.142 178.802 176.600 0.099 0.000 1.048 52 K CA 1.536 57.883 56.287 0.100 0.000 0.930 52 K CB -0.329 32.222 32.500 0.086 0.000 0.714 52 K HN 0.383 nan 8.250 nan 0.000 0.438 53 A N 0.190 123.071 122.820 0.101 0.000 1.933 53 A HA -0.188 4.132 4.320 0.000 0.000 0.218 53 A C 2.061 179.710 177.584 0.108 0.000 1.175 53 A CA 1.385 53.475 52.037 0.087 0.000 0.628 53 A CB -0.849 18.200 19.000 0.081 0.000 0.814 53 A HN 0.599 nan 8.150 nan 0.000 0.444 54 Y N 0.502 120.820 120.300 0.031 0.000 2.145 54 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 54 Y C 1.924 177.850 175.900 0.043 0.000 1.145 54 Y CA 1.868 59.991 58.100 0.038 0.000 1.148 54 Y CB -0.272 38.219 38.460 0.051 0.000 0.981 54 Y HN 0.208 nan 8.280 nan 0.000 0.507 55 L N -0.103 121.162 121.223 0.070 0.000 2.141 55 L HA -0.187 4.153 4.340 0.000 0.000 0.209 55 L C 2.363 179.200 176.870 -0.055 0.000 1.094 55 L CA 1.281 56.119 54.840 -0.004 0.000 0.763 55 L CB -0.477 41.651 42.059 0.114 0.000 0.908 55 L HN 0.154 nan 8.230 nan 0.000 0.437 56 K N 0.442 120.828 120.400 -0.023 0.000 2.057 56 K HA -0.239 4.081 4.320 0.000 0.000 0.207 56 K C 2.158 178.711 176.600 -0.077 0.000 1.049 56 K CA 1.461 57.730 56.287 -0.030 0.000 0.931 56 K CB -0.092 32.407 32.500 -0.002 0.000 0.714 56 K HN 0.184 nan 8.250 nan 0.000 0.440 57 K N 1.215 121.547 120.400 -0.113 0.000 2.057 57 K HA -0.151 4.169 4.320 0.000 0.000 0.206 57 K C 1.808 178.273 176.600 -0.226 0.000 1.050 57 K CA 1.265 57.462 56.287 -0.150 0.000 0.935 57 K CB 0.170 32.585 32.500 -0.141 0.000 0.715 57 K HN 0.008 nan 8.250 nan 0.000 0.439 58 E N 0.888 120.887 120.200 -0.335 0.000 2.085 58 E HA -0.193 4.158 4.350 0.000 0.000 0.194 58 E C 2.102 178.563 176.600 -0.232 0.000 0.994 58 E CA 1.250 57.422 56.400 -0.381 0.000 0.801 58 E CB -0.180 29.236 29.700 -0.473 0.000 0.743 58 E HN 0.465 nan 8.360 nan 0.000 0.453 59 I N 1.053 121.537 120.570 -0.143 0.000 2.252 59 I HA -0.261 3.909 4.170 0.000 0.000 0.245 59 I C 2.663 178.729 176.117 -0.085 0.000 1.102 59 I CA 1.055 62.304 61.300 -0.085 0.000 1.385 59 I CB -0.223 37.751 38.000 -0.043 0.000 1.064 59 I HN 0.050 nan 8.210 nan 0.000 0.414 60 K N 1.552 121.898 120.400 -0.089 0.000 2.063 60 K HA -0.217 4.103 4.320 0.000 0.000 0.208 60 K C 2.000 178.549 176.600 -0.085 0.000 1.048 60 K CA 1.653 57.895 56.287 -0.074 0.000 0.928 60 K CB 0.074 32.533 32.500 -0.069 0.000 0.713 60 K HN 0.257 nan 8.250 nan 0.000 0.442 61 K N -0.326 120.002 120.400 -0.119 0.000 2.211 61 K HA -0.003 4.318 4.320 0.000 0.000 0.201 61 K C 1.856 178.382 176.600 -0.124 0.000 1.052 61 K CA 0.886 57.100 56.287 -0.122 0.000 0.973 61 K CB 0.245 32.653 32.500 -0.154 0.000 0.766 61 K HN 0.080 nan 8.250 nan 0.000 0.466 62 K N -0.068 120.244 120.400 -0.146 0.000 2.365 62 K HA 0.125 4.445 4.320 0.000 0.000 0.195 62 K C 0.276 176.829 176.600 -0.078 0.000 1.079 62 K CA 0.380 56.588 56.287 -0.131 0.000 0.979 62 K CB 1.209 33.590 32.500 -0.198 0.000 0.929 62 K HN 0.233 nan 8.250 nan 0.000 0.523 63 G N 2.204 110.963 108.800 -0.067 0.000 2.721 63 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 63 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 63 G C 0.034 174.923 174.900 -0.018 0.000 1.236 63 G CA -0.064 45.014 45.100 -0.036 0.000 0.786 63 G HN 0.125 nan 8.290 nan 0.000 0.616 64 K N 0.614 121.012 120.400 -0.004 0.000 2.032 64 K HA -0.148 4.172 4.320 0.000 0.000 0.209 64 K C 2.633 179.253 176.600 0.034 0.000 1.048 64 K CA 1.921 58.218 56.287 0.017 0.000 0.927 64 K CB -0.151 32.359 32.500 0.016 0.000 0.712 64 K HN 0.552 nan 8.250 nan 0.000 0.441 65 R N 0.002 120.517 120.500 0.025 0.000 2.083 65 R HA -0.167 4.174 4.340 0.000 0.000 0.237 65 R C 2.060 178.391 176.300 0.051 0.000 1.137 65 R CA 1.699 57.819 56.100 0.034 0.000 0.951 65 R CB -0.377 29.935 30.300 0.021 0.000 0.851 65 R HN 0.295 nan 8.270 nan 0.000 0.434 66 A N 0.127 122.970 122.820 0.039 0.000 1.968 66 A HA -0.026 4.294 4.320 0.000 0.000 0.217 66 A C 2.233 179.884 177.584 0.112 0.000 1.169 66 A CA 1.179 53.248 52.037 0.054 0.000 0.638 66 A CB -0.229 18.774 19.000 0.006 0.000 0.812 66 A HN 0.238 nan 8.150 nan 0.000 0.446 67 V N 0.266 120.238 119.914 0.097 0.000 2.358 67 V HA -0.253 3.868 4.120 0.000 0.000 0.246 67 V C 2.390 178.668 176.094 0.307 0.000 1.047 67 V CA 1.941 64.367 62.300 0.209 0.000 1.035 67 V CB -0.648 31.248 31.823 0.122 0.000 0.658 67 V HN 0.577 nan 8.190 nan 0.000 0.452 68 I N 0.508 121.186 120.570 0.180 0.000 2.226 68 I HA -0.257 3.913 4.170 0.000 0.000 0.245 68 I C 2.663 178.868 176.117 0.148 0.000 1.100 68 I CA 1.555 62.944 61.300 0.149 0.000 1.374 68 I CB -0.574 37.481 38.000 0.091 0.000 1.057 68 I HN 0.296 nan 8.210 nan 0.000 0.413 69 A N 0.260 123.166 122.820 0.144 0.000 1.933 69 A HA -0.214 4.106 4.320 0.000 0.000 0.218 69 A C 1.214 178.895 177.584 0.160 0.000 1.175 69 A CA 0.753 52.863 52.037 0.121 0.000 0.628 69 A CB -0.794 18.266 19.000 0.100 0.000 0.814 69 A HN 0.563 nan 8.150 nan 0.000 0.444 70 W N 0.000 121.313 121.300 0.021 0.000 2.388 70 W HA 0.000 4.660 4.660 0.001 0.000 0.303 70 W CA 0.000 57.354 57.345 0.014 0.000 1.226 70 W CB 0.000 29.479 29.460 0.031 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535