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 2vqe_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.305 177.300 0.009 0.000 0.000 16 P CA 0.000 63.105 63.100 0.008 0.000 0.000 16 P CB 0.000 31.704 31.700 0.007 0.000 0.000 17 S N 1.847 117.552 115.700 0.008 0.000 3.242 17 S HA -0.177 4.293 4.470 -0.000 0.000 0.357 17 S C 0.346 174.950 174.600 0.008 0.000 0.897 17 S CA 0.579 58.784 58.200 0.008 0.000 1.349 17 S CB -0.668 62.538 63.200 0.011 0.000 0.981 17 S HN 0.257 nan 8.310 nan 0.000 0.558 18 R N 3.037 123.540 120.500 0.005 0.000 3.039 18 R HA 0.269 4.609 4.340 -0.000 0.000 0.336 18 R C 1.419 177.720 176.300 0.001 0.000 1.258 18 R CA -0.301 55.802 56.100 0.005 0.000 1.125 18 R CB -0.062 30.240 30.300 0.004 0.000 1.427 18 R HN 0.641 nan 8.270 nan 0.000 0.588 19 K N 0.953 121.353 120.400 -0.000 0.000 1.974 19 K HA 0.160 4.480 4.320 -0.000 0.000 0.211 19 K C 0.271 176.867 176.600 -0.007 0.000 1.039 19 K CA 1.428 57.712 56.287 -0.006 0.000 0.947 19 K CB 0.215 32.709 32.500 -0.010 0.000 0.735 19 K HN 0.177 nan 8.250 nan 0.000 0.441 20 A N 1.433 124.249 122.820 -0.007 0.000 1.482 20 A HA 0.161 4.481 4.320 -0.000 0.000 0.243 20 A C -1.425 176.153 177.584 -0.009 0.000 1.280 20 A CA -0.911 51.122 52.037 -0.008 0.000 1.073 20 A CB -0.128 18.863 19.000 -0.015 0.000 0.937 20 A HN 0.085 nan 8.150 nan 0.000 0.497 21 K N 0.672 121.076 120.400 0.008 0.000 2.502 21 K HA 0.014 4.334 4.320 -0.000 0.000 0.268 21 K C 1.369 177.969 176.600 -0.000 0.000 1.025 21 K CA 0.898 57.198 56.287 0.022 0.000 1.139 21 K CB 0.197 32.725 32.500 0.047 0.000 0.810 21 K HN 0.726 nan 8.250 nan 0.000 0.483 22 V N 3.335 123.229 119.914 -0.033 0.000 2.660 22 V HA -0.287 3.833 4.120 -0.000 0.000 0.257 22 V C 2.198 178.237 176.094 -0.093 0.000 1.088 22 V CA 2.056 64.254 62.300 -0.169 0.000 1.106 22 V CB -0.520 31.046 31.823 -0.429 0.000 0.686 22 V HN 0.748 nan 8.190 nan 0.000 0.481 23 K N 0.237 120.695 120.400 0.097 0.000 2.116 23 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 23 K C 2.236 178.915 176.600 0.131 0.000 1.052 23 K CA 1.156 57.572 56.287 0.215 0.000 0.952 23 K CB -0.219 32.429 32.500 0.246 0.000 0.729 23 K HN 0.407 nan 8.250 nan 0.000 0.446 24 A N 0.865 123.728 122.820 0.071 0.000 1.841 24 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 24 A C 1.417 179.019 177.584 0.029 0.000 1.199 24 A CA 1.936 54.000 52.037 0.046 0.000 0.621 24 A CB -1.123 17.893 19.000 0.027 0.000 0.835 24 A HN 0.370 nan 8.150 nan 0.000 0.445 25 T N 0.793 115.345 114.554 -0.003 0.000 4.622 25 T HA 0.418 4.768 4.350 -0.000 0.000 0.223 25 T C -0.459 174.219 174.700 -0.036 0.000 0.939 25 T CA 0.892 62.976 62.100 -0.027 0.000 1.070 25 T CB -1.308 67.527 68.868 -0.055 0.000 1.391 25 T HN 0.521 nan 8.240 nan 0.000 1.063 26 L N -0.529 120.702 121.223 0.013 0.000 3.185 26 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 26 L C -0.150 176.791 176.870 0.118 0.000 0.948 26 L CA -0.223 54.643 54.840 0.043 0.000 1.048 26 L CB 0.194 42.261 42.059 0.012 0.000 1.576 26 L HN 0.311 nan 8.230 nan 0.000 0.387 27 G N -0.097 108.810 108.800 0.178 0.000 3.088 27 G HA2 0.411 4.371 3.960 -0.000 0.000 0.197 27 G HA3 0.411 4.371 3.960 -0.000 0.000 0.197 27 G C -0.997 174.031 174.900 0.213 0.000 1.611 27 G CA 0.177 45.373 45.100 0.161 0.000 0.771 27 G HN 0.698 nan 8.290 nan 0.000 0.789 28 E N 0.121 120.407 120.200 0.143 0.000 2.331 28 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 28 E C -1.074 175.658 176.600 0.220 0.000 1.036 28 E CA -0.390 56.054 56.400 0.073 0.000 0.864 28 E CB 0.622 30.341 29.700 0.033 0.000 1.035 28 E HN 0.429 nan 8.360 nan 0.000 0.408 29 F N 1.071 121.036 119.950 0.026 0.000 2.714 29 F HA 0.249 4.776 4.527 -0.000 0.000 0.313 29 F C -1.475 174.334 175.800 0.015 0.000 1.104 29 F CA -1.382 56.634 58.000 0.027 0.000 1.005 29 F CB 0.631 39.666 39.000 0.058 0.000 1.268 29 F HN 0.247 nan 8.300 nan 0.000 0.449 30 D N 3.826 124.340 120.400 0.189 0.000 2.402 30 D HA 0.217 4.857 4.640 -0.000 0.000 0.235 30 D C 1.013 177.422 176.300 0.180 0.000 1.226 30 D CA 0.106 54.153 54.000 0.079 0.000 0.918 30 D CB 0.681 41.504 40.800 0.038 0.000 1.043 30 D HN 0.781 nan 8.370 nan 0.000 0.506 31 L N 2.766 124.061 121.223 0.119 0.000 2.357 31 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 31 L C 2.178 179.102 176.870 0.089 0.000 1.123 31 L CA 0.917 55.863 54.840 0.176 0.000 0.782 31 L CB -0.098 41.980 42.059 0.031 0.000 0.910 31 L HN 0.364 nan 8.230 nan 0.000 0.442 32 R N -0.724 119.811 120.500 0.058 0.000 2.393 32 R HA 0.008 4.348 4.340 -0.000 0.000 0.244 32 R C 0.035 176.359 176.300 0.040 0.000 0.920 32 R CA -0.157 55.975 56.100 0.053 0.000 1.076 32 R CB 0.254 30.575 30.300 0.035 0.000 1.119 32 R HN 0.041 nan 8.270 nan 0.000 0.524 33 D N 0.538 120.941 120.400 0.006 0.000 2.393 33 D HA -0.050 4.590 4.640 -0.000 0.000 0.232 33 D C 0.536 176.780 176.300 -0.095 0.000 1.192 33 D CA -0.443 53.480 54.000 -0.128 0.000 0.882 33 D CB 0.466 41.217 40.800 -0.082 0.000 1.038 33 D HN 0.272 nan 8.370 nan 0.000 0.499 34 Y N 2.047 122.355 120.300 0.013 0.000 2.578 34 Y HA 0.197 4.747 4.550 -0.000 0.000 0.297 34 Y C 1.517 177.416 175.900 -0.002 0.000 1.176 34 Y CA 0.205 58.305 58.100 -0.001 0.000 1.315 34 Y CB -0.144 38.311 38.460 -0.009 0.000 1.031 34 Y HN 0.197 nan 8.280 nan 0.000 0.524 35 R N 0.599 121.017 120.500 -0.137 0.000 2.282 35 R HA 0.049 4.389 4.340 -0.000 0.000 0.195 35 R C 0.328 176.613 176.300 -0.026 0.000 0.909 35 R CA 0.137 56.216 56.100 -0.035 0.000 1.039 35 R CB -0.046 30.184 30.300 -0.117 0.000 1.015 35 R HN 0.377 nan 8.270 nan 0.000 0.513 36 N N 1.682 120.358 118.700 -0.039 0.000 2.892 36 N HA -0.024 4.716 4.740 -0.000 0.000 0.300 36 N C 0.965 176.470 175.510 -0.009 0.000 1.211 36 N CA -0.435 52.603 53.050 -0.020 0.000 1.158 36 N CB 0.431 38.912 38.487 -0.009 0.000 1.455 36 N HN -0.076 nan 8.380 nan 0.000 0.524 37 V N 1.827 121.739 119.914 -0.003 0.000 2.282 37 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 37 V C 2.350 178.433 176.094 -0.019 0.000 1.057 37 V CA 1.849 64.147 62.300 -0.003 0.000 1.032 37 V CB -0.492 31.331 31.823 0.001 0.000 0.645 37 V HN 0.735 nan 8.190 nan 0.000 0.447 38 E N -0.092 120.093 120.200 -0.026 0.000 2.331 38 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 38 E C 2.039 178.596 176.600 -0.071 0.000 1.008 38 E CA 1.461 57.836 56.400 -0.042 0.000 0.843 38 E CB -0.501 29.178 29.700 -0.034 0.000 0.761 38 E HN 0.515 nan 8.360 nan 0.000 0.507 39 V N 0.267 120.135 119.914 -0.076 0.000 3.048 39 V HA 0.056 4.176 4.120 -0.000 0.000 0.241 39 V C 2.125 178.159 176.094 -0.101 0.000 1.129 39 V CA 0.135 62.348 62.300 -0.144 0.000 1.128 39 V CB -0.004 31.711 31.823 -0.180 0.000 0.849 39 V HN 0.118 nan 8.190 nan 0.000 0.475 40 L N 0.241 121.461 121.223 -0.004 0.000 2.056 40 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 40 L C 2.531 179.454 176.870 0.088 0.000 1.078 40 L CA 2.045 56.952 54.840 0.111 0.000 0.749 40 L CB -0.741 41.353 42.059 0.059 0.000 0.901 40 L HN 0.294 nan 8.230 nan 0.000 0.433 41 K N 0.423 120.823 120.400 -0.000 0.000 2.144 41 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 41 K C 2.195 178.755 176.600 -0.067 0.000 1.047 41 K CA 1.473 57.744 56.287 -0.026 0.000 0.927 41 K CB 0.011 32.486 32.500 -0.042 0.000 0.716 41 K HN 0.239 nan 8.250 nan 0.000 0.454 42 R N -0.473 119.931 120.500 -0.160 0.000 2.193 42 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 42 R C 1.835 177.893 176.300 -0.403 0.000 1.110 42 R CA 1.036 56.941 56.100 -0.326 0.000 0.988 42 R CB -0.382 29.606 30.300 -0.521 0.000 0.871 42 R HN 0.288 nan 8.270 nan 0.000 0.458 43 F N 0.416 120.315 119.950 -0.085 0.000 2.765 43 F HA 0.199 4.726 4.527 0.000 0.000 0.302 43 F C 0.988 176.764 175.800 -0.040 0.000 1.111 43 F CA -0.048 57.917 58.000 -0.058 0.000 1.359 43 F CB 0.160 39.126 39.000 -0.057 0.000 1.097 43 F HN -0.190 nan 8.300 nan 0.000 0.577 44 L N -0.483 120.783 121.223 0.070 0.000 2.375 44 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 44 L C 0.857 177.734 176.870 0.012 0.000 1.058 44 L CA -0.826 54.039 54.840 0.041 0.000 0.803 44 L CB 1.449 43.520 42.059 0.020 0.000 1.212 44 L HN 0.013 nan 8.230 nan 0.000 0.451 45 S N 0.302 116.012 115.700 0.016 0.000 2.607 45 S HA 0.170 4.640 4.470 -0.000 0.000 0.272 45 S C 0.821 175.422 174.600 0.001 0.000 1.166 45 S CA -0.530 57.674 58.200 0.007 0.000 1.021 45 S CB 0.627 63.835 63.200 0.014 0.000 1.113 45 S HN 0.603 nan 8.310 nan 0.000 0.531 46 E N 0.822 121.023 120.200 0.001 0.000 2.097 46 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 46 E C 0.855 177.459 176.600 0.007 0.000 1.000 46 E CA 1.608 58.008 56.400 0.000 0.000 0.804 46 E CB -1.009 28.692 29.700 0.001 0.000 0.740 46 E HN 0.652 nan 8.360 nan 0.000 0.454 47 T N -0.680 113.882 114.554 0.013 0.000 2.788 47 T HA 0.388 4.738 4.350 -0.000 0.000 0.280 47 T C 1.136 175.850 174.700 0.022 0.000 0.984 47 T CA -0.008 62.104 62.100 0.020 0.000 0.972 47 T CB 1.102 69.984 68.868 0.024 0.000 1.039 47 T HN 0.261 nan 8.240 nan 0.000 0.530 48 G N 0.537 109.357 108.800 0.033 0.000 3.374 48 G HA2 0.155 4.115 3.960 -0.000 0.000 0.252 48 G HA3 0.155 4.115 3.960 -0.000 0.000 0.252 48 G C 0.140 175.055 174.900 0.025 0.000 1.326 48 G CA -0.207 44.910 45.100 0.028 0.000 1.133 48 G HN 0.407 nan 8.290 nan 0.000 0.528 49 K N 0.337 120.753 120.400 0.028 0.000 2.174 49 K HA 0.353 4.673 4.320 -0.000 0.000 0.275 49 K C 0.092 176.710 176.600 0.030 0.000 1.015 49 K CA -0.563 55.742 56.287 0.029 0.000 0.933 49 K CB 1.971 34.490 32.500 0.031 0.000 1.025 49 K HN 0.075 nan 8.250 nan 0.000 0.463 50 I N 4.244 124.831 120.570 0.029 0.000 2.598 50 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 50 I C 0.351 176.501 176.117 0.054 0.000 1.140 50 I CA -0.098 61.227 61.300 0.041 0.000 1.420 50 I CB 0.105 38.117 38.000 0.020 0.000 1.387 50 I HN 0.326 nan 8.210 nan 0.000 0.553 51 L N 8.466 129.741 121.223 0.087 0.000 2.452 51 L HA 0.213 4.553 4.340 -0.000 0.000 0.267 51 L C -2.000 174.918 176.870 0.079 0.000 1.188 51 L CA -1.405 53.485 54.840 0.084 0.000 0.821 51 L CB -0.104 42.019 42.059 0.106 0.000 1.102 51 L HN 0.353 nan 8.230 nan 0.000 0.470 52 P HA 0.127 nan 4.420 nan 0.000 0.273 52 P C 0.178 177.516 177.300 0.063 0.000 1.250 52 P CA -0.504 62.625 63.100 0.049 0.000 0.793 52 P CB 0.512 32.234 31.700 0.037 0.000 1.011 53 R N 0.840 121.369 120.500 0.049 0.000 2.152 53 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 53 R C 2.052 178.387 176.300 0.059 0.000 1.117 53 R CA 1.272 57.404 56.100 0.055 0.000 0.981 53 R CB -0.374 29.948 30.300 0.036 0.000 0.870 53 R HN 0.479 nan 8.270 nan 0.000 0.451 54 R N 0.183 120.711 120.500 0.046 0.000 2.119 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.246 54 R C 2.130 178.457 176.300 0.045 0.000 1.146 54 R CA 1.388 57.511 56.100 0.039 0.000 0.962 54 R CB -0.086 30.233 30.300 0.030 0.000 0.863 54 R HN 0.185 nan 8.270 nan 0.000 0.442 55 R N -0.775 119.758 120.500 0.055 0.000 2.167 55 R HA 0.026 4.366 4.340 -0.000 0.000 0.201 55 R C 2.342 178.693 176.300 0.085 0.000 1.024 55 R CA 1.416 57.548 56.100 0.052 0.000 1.053 55 R CB -0.419 29.905 30.300 0.040 0.000 0.987 55 R HN 0.358 nan 8.270 nan 0.000 0.493 56 T N -2.062 112.583 114.554 0.151 0.000 2.867 56 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 56 T C 1.668 176.515 174.700 0.244 0.000 1.057 56 T CA 1.396 63.672 62.100 0.293 0.000 1.136 56 T CB -0.214 68.872 68.868 0.364 0.000 0.874 56 T HN 0.415 nan 8.240 nan 0.000 0.466 57 G N 1.276 110.164 108.800 0.147 0.000 2.184 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 57 G C 0.212 175.183 174.900 0.117 0.000 0.975 57 G CA 0.512 45.681 45.100 0.115 0.000 0.642 57 G HN 0.641 nan 8.290 nan 0.000 0.536 58 L N 0.531 121.837 121.223 0.138 0.000 2.420 58 L HA 0.535 4.875 4.340 -0.000 0.000 0.198 58 L C 1.428 178.326 176.870 0.046 0.000 1.165 58 L CA 0.422 55.317 54.840 0.091 0.000 0.863 58 L CB 0.222 42.314 42.059 0.054 0.000 1.371 58 L HN 0.529 nan 8.230 nan 0.000 0.536 59 S N -1.909 113.802 115.700 0.020 0.000 2.599 59 S HA 0.462 4.932 4.470 -0.000 0.000 0.294 59 S C 0.667 175.266 174.600 -0.002 0.000 1.094 59 S CA -0.345 57.860 58.200 0.009 0.000 0.931 59 S CB 1.327 64.529 63.200 0.003 0.000 1.093 59 S HN 0.788 nan 8.310 nan 0.000 0.488 60 G N 1.872 110.671 108.800 -0.001 0.000 2.808 60 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.225 60 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.225 60 G C 1.164 176.057 174.900 -0.012 0.000 1.210 60 G CA 1.696 46.794 45.100 -0.005 0.000 0.777 60 G HN 0.865 nan 8.290 nan 0.000 0.640 61 K N 0.431 120.823 120.400 -0.014 0.000 2.057 61 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 61 K C 2.559 179.142 176.600 -0.028 0.000 1.049 61 K CA 1.649 57.924 56.287 -0.019 0.000 0.931 61 K CB -0.197 32.292 32.500 -0.019 0.000 0.714 61 K HN 0.557 nan 8.250 nan 0.000 0.440 62 E N 0.226 120.408 120.200 -0.031 0.000 2.038 62 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 62 E C 2.205 178.769 176.600 -0.061 0.000 1.000 62 E CA 1.527 57.901 56.400 -0.045 0.000 0.803 62 E CB -0.079 29.599 29.700 -0.036 0.000 0.750 62 E HN 0.302 nan 8.360 nan 0.000 0.448 63 Q N 1.226 120.994 119.800 -0.053 0.000 2.096 63 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 63 Q C 2.095 178.058 176.000 -0.061 0.000 0.982 63 Q CA 1.678 57.440 55.803 -0.069 0.000 0.850 63 Q CB -0.087 28.632 28.738 -0.033 0.000 0.901 63 Q HN 0.074 nan 8.270 nan 0.000 0.422 64 R N -0.328 120.149 120.500 -0.039 0.000 2.127 64 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 64 R C 1.931 178.211 176.300 -0.033 0.000 1.134 64 R CA 1.601 57.683 56.100 -0.030 0.000 0.975 64 R CB -0.212 30.076 30.300 -0.020 0.000 0.865 64 R HN 0.415 nan 8.270 nan 0.000 0.447 65 I N 0.328 120.875 120.570 -0.039 0.000 2.584 65 I HA -0.200 3.970 4.170 -0.000 0.000 0.255 65 I C 2.166 178.257 176.117 -0.044 0.000 1.145 65 I CA 0.228 61.510 61.300 -0.031 0.000 1.462 65 I CB -0.113 37.871 38.000 -0.027 0.000 1.102 65 I HN 0.213 nan 8.210 nan 0.000 0.433 66 L N 1.542 122.713 121.223 -0.087 0.000 2.005 66 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 66 L C 2.644 179.452 176.870 -0.104 0.000 1.072 66 L CA 2.161 56.913 54.840 -0.145 0.000 0.744 66 L CB -0.745 41.128 42.059 -0.310 0.000 0.895 66 L HN 0.165 nan 8.230 nan 0.000 0.433 67 A N -0.508 122.261 122.820 -0.084 0.000 1.917 67 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 67 A C 2.477 180.036 177.584 -0.042 0.000 1.182 67 A CA 2.362 54.367 52.037 -0.055 0.000 0.633 67 A CB -0.717 18.261 19.000 -0.037 0.000 0.819 67 A HN 0.542 nan 8.150 nan 0.000 0.448 68 K N -0.846 119.535 120.400 -0.032 0.000 2.103 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 68 K C 2.189 178.780 176.600 -0.015 0.000 1.052 68 K CA 1.737 58.011 56.287 -0.022 0.000 0.945 68 K CB -0.221 32.271 32.500 -0.013 0.000 0.722 68 K HN 0.689 nan 8.250 nan 0.000 0.443 69 T N -0.643 113.912 114.554 0.002 0.000 2.857 69 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 69 T C 1.938 176.654 174.700 0.027 0.000 1.048 69 T CA 0.980 63.110 62.100 0.051 0.000 1.139 69 T CB -0.356 68.558 68.868 0.077 0.000 0.874 69 T HN 0.121 nan 8.240 nan 0.000 0.455 70 I N 1.383 121.943 120.570 -0.018 0.000 2.163 70 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 70 I C 2.748 178.807 176.117 -0.097 0.000 1.085 70 I CA 1.532 62.806 61.300 -0.043 0.000 1.347 70 I CB -0.279 37.690 38.000 -0.052 0.000 1.044 70 I HN 0.255 nan 8.210 nan 0.000 0.408 71 K N 0.346 120.688 120.400 -0.098 0.000 2.209 71 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 71 K C 2.178 178.700 176.600 -0.130 0.000 1.048 71 K CA 1.057 57.263 56.287 -0.135 0.000 0.940 71 K CB -0.119 32.338 32.500 -0.071 0.000 0.729 71 K HN 0.335 nan 8.250 nan 0.000 0.451 72 R N 0.369 120.810 120.500 -0.098 0.000 2.090 72 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 72 R C 2.402 178.631 176.300 -0.118 0.000 1.110 72 R CA 1.078 57.094 56.100 -0.140 0.000 0.973 72 R CB -0.292 29.878 30.300 -0.217 0.000 0.869 72 R HN 0.148 nan 8.270 nan 0.000 0.440 73 A N 1.398 124.187 122.820 -0.052 0.000 1.933 73 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 73 A C 2.073 179.604 177.584 -0.088 0.000 1.175 73 A CA 1.181 53.210 52.037 -0.012 0.000 0.628 73 A CB -0.337 18.671 19.000 0.014 0.000 0.814 73 A HN 0.202 nan 8.150 nan 0.000 0.444 74 R N -0.416 119.948 120.500 -0.225 0.000 2.083 74 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 74 R C 1.879 178.097 176.300 -0.137 0.000 1.137 74 R CA 1.760 57.592 56.100 -0.446 0.000 0.951 74 R CB -0.526 29.082 30.300 -1.153 0.000 0.851 74 R HN 0.585 nan 8.270 nan 0.000 0.434 75 I N 0.880 121.432 120.570 -0.031 0.000 2.756 75 I HA -0.204 3.966 4.170 -0.000 0.000 0.262 75 I C 1.753 177.909 176.117 0.065 0.000 1.225 75 I CA 0.927 62.299 61.300 0.120 0.000 1.472 75 I CB -0.111 37.930 38.000 0.068 0.000 1.094 75 I HN 0.190 nan 8.210 nan 0.000 0.454 76 L N 0.453 121.688 121.223 0.019 0.000 2.592 76 L HA 0.195 4.535 4.340 -0.000 0.000 0.227 76 L C 1.623 178.523 176.870 0.049 0.000 1.127 76 L CA 0.448 55.305 54.840 0.029 0.000 0.884 76 L CB -0.112 41.964 42.059 0.030 0.000 1.065 76 L HN 0.491 nan 8.230 nan 0.000 0.457 77 G N 0.288 109.127 108.800 0.065 0.000 2.189 77 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 77 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 77 G C 0.829 175.757 174.900 0.046 0.000 0.975 77 G CA 0.574 45.719 45.100 0.075 0.000 0.644 77 G HN 0.372 nan 8.290 nan 0.000 0.537 78 L N -0.940 120.301 121.223 0.030 0.000 2.492 78 L HA 0.454 4.794 4.340 -0.000 0.000 0.223 78 L C 1.229 178.101 176.870 0.004 0.000 1.132 78 L CA 0.481 55.335 54.840 0.024 0.000 0.850 78 L CB 0.042 42.123 42.059 0.038 0.000 0.966 78 L HN 0.222 nan 8.230 nan 0.000 0.454 79 L N 0.040 121.248 121.223 -0.025 0.000 2.409 79 L HA 0.491 4.831 4.340 -0.000 0.000 0.262 79 L C -2.482 174.342 176.870 -0.077 0.000 0.992 79 L CA -1.754 53.053 54.840 -0.055 0.000 0.817 79 L CB 3.099 45.104 42.059 -0.090 0.000 1.350 79 L HN -0.256 nan 8.230 nan 0.000 0.411 80 P HA 0.216 nan 4.420 nan 0.000 0.281 80 P C -0.151 177.140 177.300 -0.015 0.000 1.249 80 P CA -0.264 62.860 63.100 0.041 0.000 0.810 80 P CB 1.074 32.807 31.700 0.055 0.000 1.008 81 F N -0.481 119.475 119.950 0.010 0.000 2.446 81 F HA 0.171 4.698 4.527 -0.000 0.000 0.292 81 F C 1.587 177.392 175.800 0.009 0.000 1.096 81 F CA 0.903 58.908 58.000 0.009 0.000 1.438 81 F CB 0.201 39.204 39.000 0.005 0.000 1.107 81 F HN 0.268 nan 8.300 nan 0.000 0.546 82 T N -0.302 114.378 114.554 0.209 0.000 2.942 82 T HA 0.397 4.747 4.350 -0.000 0.000 0.327 82 T C -1.765 172.983 174.700 0.081 0.000 1.360 82 T CA -0.609 61.560 62.100 0.114 0.000 1.055 82 T CB 1.329 70.255 68.868 0.097 0.000 1.261 82 T HN -0.174 nan 8.240 nan 0.000 0.485 83 E N 2.551 122.783 120.200 0.053 0.000 2.290 83 E HA 0.303 4.653 4.350 -0.000 0.000 0.274 83 E C -0.771 175.846 176.600 0.027 0.000 0.889 83 E CA -0.851 55.572 56.400 0.038 0.000 0.760 83 E CB 2.113 31.831 29.700 0.031 0.000 1.206 83 E HN 0.787 nan 8.360 nan 0.000 0.419 84 K N 1.278 121.691 120.400 0.022 0.000 2.436 84 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 84 K C 0.272 176.880 176.600 0.013 0.000 0.999 84 K CA -0.564 55.733 56.287 0.016 0.000 0.980 84 K CB 0.637 33.145 32.500 0.013 0.000 0.919 84 K HN 0.234 nan 8.250 nan 0.000 0.484 85 L N 3.264 124.494 121.223 0.011 0.000 2.319 85 L HA 0.137 4.477 4.340 -0.000 0.000 0.280 85 L C -0.783 176.090 176.870 0.006 0.000 1.099 85 L CA -0.290 54.555 54.840 0.008 0.000 0.828 85 L CB 1.180 43.244 42.059 0.008 0.000 1.150 85 L HN 0.493 nan 8.230 nan 0.000 0.442 86 V N 6.691 126.608 119.914 0.004 0.000 2.644 86 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 86 V C 0.281 176.376 176.094 0.002 0.000 1.053 86 V CA -0.572 61.730 62.300 0.003 0.000 0.987 86 V CB 1.156 32.980 31.823 0.001 0.000 1.006 86 V HN 0.989 nan 8.190 nan 0.000 0.472 87 R N 1.675 122.176 120.500 0.002 0.000 4.201 87 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 87 R C -0.121 176.180 176.300 0.002 0.000 0.241 87 R CA 0.297 56.397 56.100 0.001 0.000 0.851 87 R CB -1.153 29.148 30.300 0.000 0.000 1.146 87 R HN 0.971 nan 8.270 nan 0.000 0.485 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543