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 2wwb_1_N DATA FIRST_RESID 1 DATA SEQUENCE MAGVKAYELR TKSKEQLASQ LVDLKKELAE LKVQKLSRPS LPKIKTVRKS DATA SEQUENCE IACVLTVINE QQREAVRQL 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 0.000 176.308 176.300 0.014 0.000 0.000 1 M CA 0.000 55.310 55.300 0.017 0.000 0.000 1 M CB 0.000 32.611 32.600 0.018 0.000 0.000 2 A N 2.791 125.621 122.820 0.016 0.000 3.004 2 A HA 0.559 4.879 4.320 -0.000 0.000 0.286 2 A C 0.784 178.376 177.584 0.013 0.000 1.632 2 A CA 0.910 52.955 52.037 0.013 0.000 1.339 2 A CB -1.555 17.453 19.000 0.014 0.000 1.136 2 A HN 1.402 nan 8.150 nan 0.000 0.577 3 G N -0.487 108.318 108.800 0.009 0.000 2.796 3 G HA2 0.247 4.207 3.960 -0.000 0.000 0.571 3 G HA3 0.247 4.207 3.960 -0.000 0.000 0.571 3 G C -0.183 174.720 174.900 0.005 0.000 1.370 3 G CA -0.265 44.838 45.100 0.004 0.000 0.856 3 G HN 2.000 nan 8.290 nan 0.000 0.538 4 V N -0.070 119.841 119.914 -0.005 0.000 2.996 4 V HA 0.245 4.365 4.120 -0.000 0.000 0.395 4 V C 0.053 176.130 176.094 -0.030 0.000 0.670 4 V CA 1.203 63.493 62.300 -0.016 0.000 1.893 4 V CB -0.578 31.239 31.823 -0.011 0.000 2.398 4 V HN 2.966 nan 8.190 nan 0.000 0.478 5 K N 1.936 122.305 120.400 -0.052 0.000 7.484 5 K HA 0.029 4.349 4.320 -0.000 0.000 0.590 5 K C 0.367 176.880 176.600 -0.146 0.000 2.588 5 K CA 1.467 57.694 56.287 -0.101 0.000 2.018 5 K CB -0.816 31.623 32.500 -0.102 0.000 2.133 5 K HN 1.838 nan 8.250 nan 0.000 0.239 6 A N 2.775 125.392 122.820 -0.338 0.000 2.226 6 A HA 0.269 4.589 4.320 -0.000 0.000 0.207 6 A C 1.157 178.476 177.584 -0.441 0.000 1.293 6 A CA 0.267 52.053 52.037 -0.419 0.000 0.968 6 A CB -0.090 18.563 19.000 -0.578 0.000 1.044 6 A HN 0.664 nan 8.150 nan 0.000 0.493 7 Y N -0.002 120.298 120.300 -0.000 0.000 2.365 7 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 7 Y C 2.356 178.256 175.900 -0.000 0.000 1.119 7 Y CA 1.167 59.267 58.100 -0.000 0.000 1.203 7 Y CB 0.136 38.596 38.460 -0.000 0.000 1.026 7 Y HN 0.399 nan 8.280 nan 0.000 0.549 8 E N 0.615 120.871 120.200 0.093 0.000 2.110 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 8 E C 1.969 178.581 176.600 0.020 0.000 0.988 8 E CA 1.026 57.458 56.400 0.052 0.000 0.804 8 E CB -0.304 29.416 29.700 0.033 0.000 0.745 8 E HN 0.256 nan 8.360 nan 0.000 0.458 9 L N 0.130 121.344 121.223 -0.015 0.000 2.102 9 L HA 0.062 4.402 4.340 -0.000 0.000 0.202 9 L C 2.286 179.146 176.870 -0.016 0.000 1.076 9 L CA 1.392 56.217 54.840 -0.025 0.000 0.761 9 L CB -0.672 41.355 42.059 -0.054 0.000 0.921 9 L HN 0.131 nan 8.230 nan 0.000 0.444 10 R N -1.002 119.487 120.500 -0.018 0.000 2.236 10 R HA -0.060 4.280 4.340 -0.000 0.000 0.208 10 R C 1.578 177.886 176.300 0.014 0.000 1.036 10 R CA 1.320 57.414 56.100 -0.009 0.000 1.001 10 R CB -0.386 29.903 30.300 -0.017 0.000 0.896 10 R HN 0.171 nan 8.270 nan 0.000 0.464 11 T N -0.934 113.637 114.554 0.027 0.000 3.132 11 T HA 0.256 4.606 4.350 -0.000 0.000 0.274 11 T C -0.250 174.463 174.700 0.022 0.000 1.011 11 T CA -0.441 61.678 62.100 0.030 0.000 0.899 11 T CB -0.096 68.800 68.868 0.046 0.000 1.089 11 T HN 0.085 nan 8.240 nan 0.000 0.543 12 K N 1.318 121.728 120.400 0.016 0.000 2.218 12 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 12 K C -0.501 176.104 176.600 0.008 0.000 1.022 12 K CA -0.259 56.035 56.287 0.012 0.000 0.946 12 K CB 0.857 33.362 32.500 0.009 0.000 1.000 12 K HN 0.066 nan 8.250 nan 0.000 0.468 13 S N 3.326 119.031 115.700 0.008 0.000 2.423 13 S HA 0.270 4.739 4.470 -0.000 0.000 0.317 13 S C -0.249 174.354 174.600 0.004 0.000 1.065 13 S CA -0.364 57.839 58.200 0.006 0.000 1.111 13 S CB -0.022 63.182 63.200 0.006 0.000 0.968 13 S HN 0.890 nan 8.310 nan 0.000 0.474 14 K N 2.564 122.966 120.400 0.003 0.000 1.150 14 K HA -0.043 4.277 4.320 -0.000 0.000 0.071 14 K C 0.620 177.220 176.600 0.000 0.000 2.400 14 K CA 0.034 56.322 56.287 0.001 0.000 0.997 14 K CB -0.890 31.611 32.500 0.002 0.000 2.670 14 K HN 0.409 nan 8.250 nan 0.000 0.330 15 E N 2.331 122.532 120.200 0.001 0.000 2.107 15 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 15 E C 1.933 178.533 176.600 0.000 0.000 0.982 15 E CA 1.809 58.209 56.400 0.000 0.000 0.809 15 E CB -0.033 29.668 29.700 0.001 0.000 0.756 15 E HN 0.384 nan 8.360 nan 0.000 0.459 16 Q N 0.151 119.952 119.800 0.001 0.000 2.084 16 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 16 Q C 2.166 178.166 176.000 -0.000 0.000 0.978 16 Q CA 0.881 56.684 55.803 0.001 0.000 0.844 16 Q CB -0.175 28.564 28.738 0.002 0.000 0.898 16 Q HN 0.260 nan 8.270 nan 0.000 0.426 17 L N 0.477 121.700 121.223 -0.001 0.000 2.056 17 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 17 L C 2.152 179.020 176.870 -0.004 0.000 1.078 17 L CA 1.761 56.600 54.840 -0.003 0.000 0.749 17 L CB -0.870 41.187 42.059 -0.003 0.000 0.901 17 L HN 0.183 nan 8.230 nan 0.000 0.433 18 A N -1.071 121.747 122.820 -0.003 0.000 1.933 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 18 A C 2.516 180.099 177.584 -0.003 0.000 1.175 18 A CA 1.824 53.859 52.037 -0.003 0.000 0.628 18 A CB -0.727 18.272 19.000 -0.002 0.000 0.814 18 A HN 0.517 nan 8.150 nan 0.000 0.444 19 S N -1.095 114.603 115.700 -0.002 0.000 2.368 19 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 19 S C 2.185 176.784 174.600 -0.002 0.000 1.029 19 S CA 1.391 59.590 58.200 -0.002 0.000 0.988 19 S CB -0.336 62.863 63.200 -0.001 0.000 0.838 19 S HN 0.594 nan 8.310 nan 0.000 0.462 20 Q N 0.202 120.000 119.800 -0.002 0.000 2.119 20 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 20 Q C 2.196 178.194 176.000 -0.004 0.000 0.972 20 Q CA 0.913 56.715 55.803 -0.003 0.000 0.847 20 Q CB -0.555 28.182 28.738 -0.003 0.000 0.903 20 Q HN 0.462 nan 8.270 nan 0.000 0.433 21 L N 0.161 121.381 121.223 -0.005 0.000 2.093 21 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 21 L C 2.229 179.096 176.870 -0.005 0.000 1.085 21 L CA 1.165 56.001 54.840 -0.006 0.000 0.755 21 L CB -0.545 41.510 42.059 -0.007 0.000 0.904 21 L HN 0.018 nan 8.230 nan 0.000 0.435 22 V N -1.068 118.844 119.914 -0.004 0.000 2.809 22 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 22 V C 1.444 177.536 176.094 -0.003 0.000 1.080 22 V CA 1.992 64.290 62.300 -0.004 0.000 1.102 22 V CB -0.288 31.533 31.823 -0.003 0.000 0.705 22 V HN 0.509 nan 8.190 nan 0.000 0.475 23 D N -0.804 119.594 120.400 -0.003 0.000 2.346 23 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 23 D C 1.891 178.189 176.300 -0.003 0.000 1.001 23 D CA 0.423 54.422 54.000 -0.003 0.000 0.871 23 D CB 0.157 40.956 40.800 -0.002 0.000 0.943 23 D HN 0.394 nan 8.370 nan 0.000 0.518 24 L N 0.345 121.566 121.223 -0.004 0.000 2.179 24 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 24 L C 2.238 179.105 176.870 -0.005 0.000 1.096 24 L CA 0.794 55.631 54.840 -0.005 0.000 0.779 24 L CB -0.100 41.955 42.059 -0.006 0.000 0.922 24 L HN -0.057 nan 8.230 nan 0.000 0.443 25 K N 0.675 121.072 120.400 -0.005 0.000 2.155 25 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 25 K C 1.971 178.569 176.600 -0.004 0.000 1.052 25 K CA 1.089 57.374 56.287 -0.005 0.000 0.948 25 K CB 0.193 32.690 32.500 -0.005 0.000 0.728 25 K HN 0.180 nan 8.250 nan 0.000 0.448 26 K N 0.510 120.908 120.400 -0.003 0.000 2.155 26 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 26 K C 1.807 178.406 176.600 -0.003 0.000 1.052 26 K CA 1.216 57.502 56.287 -0.003 0.000 0.948 26 K CB 0.110 32.608 32.500 -0.002 0.000 0.728 26 K HN 0.248 nan 8.250 nan 0.000 0.448 27 E N 0.502 120.700 120.200 -0.003 0.000 2.077 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 27 E C 1.598 178.197 176.600 -0.003 0.000 0.989 27 E CA 0.899 57.297 56.400 -0.003 0.000 0.800 27 E CB 0.044 29.742 29.700 -0.003 0.000 0.746 27 E HN 0.089 nan 8.360 nan 0.000 0.452 28 L N -0.196 121.025 121.223 -0.003 0.000 2.418 28 L HA 0.025 4.364 4.340 -0.000 0.000 0.218 28 L C 1.901 178.769 176.870 -0.003 0.000 1.125 28 L CA 0.835 55.673 54.840 -0.004 0.000 0.835 28 L CB 0.005 42.062 42.059 -0.004 0.000 0.953 28 L HN 0.029 nan 8.230 nan 0.000 0.454 29 A N -1.857 120.961 122.820 -0.003 0.000 2.169 29 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 29 A C 2.186 179.769 177.584 -0.002 0.000 1.168 29 A CA 0.276 52.311 52.037 -0.003 0.000 0.813 29 A CB -0.124 18.874 19.000 -0.002 0.000 0.861 29 A HN 0.270 nan 8.150 nan 0.000 0.481 30 E N -0.341 119.858 120.200 -0.002 0.000 2.112 30 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 30 E C 0.239 176.838 176.600 -0.002 0.000 0.979 30 E CA 0.685 57.084 56.400 -0.002 0.000 0.814 30 E CB 0.020 29.719 29.700 -0.002 0.000 0.762 30 E HN 0.384 nan 8.360 nan 0.000 0.460 31 L N 1.725 122.947 121.223 -0.002 0.000 3.035 31 L HA 0.265 4.605 4.340 -0.000 0.000 0.232 31 L C -0.754 176.115 176.870 -0.002 0.000 1.341 31 L CA 0.353 55.192 54.840 -0.002 0.000 1.177 31 L CB -0.360 41.697 42.059 -0.002 0.000 1.555 31 L HN -0.151 nan 8.230 nan 0.000 0.473 32 K N -0.707 119.692 120.400 -0.002 0.000 2.562 32 K HA 0.643 4.963 4.320 -0.000 0.000 0.267 32 K C -1.575 175.023 176.600 -0.002 0.000 0.938 32 K CA -0.735 55.551 56.287 -0.002 0.000 0.840 32 K CB 2.874 35.372 32.500 -0.002 0.000 1.390 32 K HN -0.098 nan 8.250 nan 0.000 0.428 33 V N -0.078 119.835 119.914 -0.002 0.000 2.680 33 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 33 V C -1.264 174.829 176.094 -0.001 0.000 1.052 33 V CA -0.539 61.760 62.300 -0.002 0.000 0.908 33 V CB 1.802 33.624 31.823 -0.002 0.000 1.001 33 V HN 0.770 nan 8.190 nan 0.000 0.431 34 Q N 3.702 123.501 119.800 -0.001 0.000 2.290 34 Q HA 0.489 4.829 4.340 -0.000 0.000 0.269 34 Q C -0.327 175.672 176.000 -0.001 0.000 1.016 34 Q CA -0.619 55.183 55.803 -0.001 0.000 0.754 34 Q CB 1.706 30.444 28.738 -0.001 0.000 1.247 34 Q HN 0.900 nan 8.270 nan 0.000 0.451 35 K N 2.431 122.831 120.400 -0.001 0.000 3.529 35 K HA -0.159 4.161 4.320 -0.000 0.000 0.313 35 K C -0.229 176.370 176.600 -0.002 0.000 1.316 35 K CA 1.259 57.545 56.287 -0.001 0.000 0.988 35 K CB -1.389 31.110 32.500 -0.001 0.000 1.252 35 K HN 0.779 nan 8.250 nan 0.000 0.438 36 L N -0.117 121.105 121.223 -0.002 0.000 2.669 36 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 36 L C 0.599 177.468 176.870 -0.002 0.000 1.441 36 L CA 0.227 55.066 54.840 -0.002 0.000 0.745 36 L CB 1.239 43.297 42.059 -0.002 0.000 1.044 36 L HN 0.184 nan 8.230 nan 0.000 0.523 37 S N -0.856 114.843 115.700 -0.001 0.000 4.987 37 S HA 0.120 4.590 4.470 -0.000 0.000 0.123 37 S C 0.032 174.631 174.600 -0.001 0.000 1.018 37 S CA -0.426 57.773 58.200 -0.001 0.000 1.391 37 S CB 0.304 63.503 63.200 -0.001 0.000 1.576 37 S HN 0.261 nan 8.310 nan 0.000 0.424 38 R N 2.688 123.187 120.500 -0.001 0.000 2.694 38 R HA 0.565 4.905 4.340 -0.000 0.000 0.268 38 R C -1.949 174.350 176.300 -0.001 0.000 1.061 38 R CA -0.903 55.197 56.100 -0.001 0.000 1.133 38 R CB -0.374 29.925 30.300 -0.001 0.000 1.020 38 R HN 0.537 nan 8.270 nan 0.000 0.475 39 P HA 0.210 nan 4.420 nan 0.000 0.295 39 P C 0.486 177.785 177.300 -0.002 0.000 1.074 39 P CA -0.268 62.831 63.100 -0.002 0.000 0.668 39 P CB 0.095 31.794 31.700 -0.002 0.000 1.696 40 S N -1.074 114.625 115.700 -0.002 0.000 2.368 40 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 40 S C 1.236 175.834 174.600 -0.003 0.000 1.030 40 S CA 0.721 58.920 58.200 -0.002 0.000 0.999 40 S CB -0.734 62.465 63.200 -0.003 0.000 0.844 40 S HN 0.132 nan 8.310 nan 0.000 0.459 41 L N 1.327 122.548 121.223 -0.003 0.000 2.475 41 L HA 0.282 4.622 4.340 -0.000 0.000 0.253 41 L C -1.374 175.493 176.870 -0.003 0.000 1.198 41 L CA -1.295 53.544 54.840 -0.003 0.000 0.814 41 L CB -0.323 41.734 42.059 -0.003 0.000 1.134 41 L HN 0.031 nan 8.230 nan 0.000 0.478 42 P HA -0.155 nan 4.420 nan 0.000 0.218 42 P C 1.363 178.660 177.300 -0.005 0.000 1.148 42 P CA 1.290 64.388 63.100 -0.004 0.000 0.822 42 P CB 0.200 31.897 31.700 -0.004 0.000 0.784 43 K N -0.200 120.197 120.400 -0.005 0.000 2.097 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 43 K C 1.936 178.533 176.600 -0.006 0.000 1.050 43 K CA 1.168 57.452 56.287 -0.006 0.000 0.938 43 K CB -0.482 32.015 32.500 -0.005 0.000 0.718 43 K HN 0.057 nan 8.250 nan 0.000 0.442 44 I N 1.085 121.652 120.570 -0.005 0.000 2.252 44 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 44 I C 2.567 178.680 176.117 -0.006 0.000 1.102 44 I CA 1.181 62.478 61.300 -0.005 0.000 1.385 44 I CB -0.213 37.785 38.000 -0.004 0.000 1.064 44 I HN 0.212 nan 8.210 nan 0.000 0.414 45 K N 0.603 120.999 120.400 -0.006 0.000 2.057 45 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 45 K C 2.066 178.661 176.600 -0.009 0.000 1.050 45 K CA 1.885 58.168 56.287 -0.007 0.000 0.935 45 K CB -0.058 32.438 32.500 -0.006 0.000 0.715 45 K HN 0.208 nan 8.250 nan 0.000 0.439 46 T N 0.552 115.100 114.554 -0.009 0.000 2.777 46 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 46 T C 1.789 176.481 174.700 -0.013 0.000 1.040 46 T CA 1.306 63.399 62.100 -0.012 0.000 1.141 46 T CB 0.023 68.883 68.868 -0.013 0.000 0.868 46 T HN 0.009 nan 8.240 nan 0.000 0.444 47 V N 1.539 121.446 119.914 -0.011 0.000 2.719 47 V HA 0.007 4.127 4.120 -0.000 0.000 0.252 47 V C 2.572 178.660 176.094 -0.010 0.000 1.065 47 V CA 0.965 63.258 62.300 -0.011 0.000 1.086 47 V CB -0.586 31.232 31.823 -0.009 0.000 0.700 47 V HN 0.350 nan 8.190 nan 0.000 0.467 48 R N 1.037 121.532 120.500 -0.009 0.000 2.081 48 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 48 R C 1.910 178.204 176.300 -0.010 0.000 1.131 48 R CA 1.686 57.781 56.100 -0.008 0.000 0.960 48 R CB -0.037 30.259 30.300 -0.007 0.000 0.856 48 R HN 0.392 nan 8.270 nan 0.000 0.436 49 K N -0.533 119.860 120.400 -0.011 0.000 2.374 49 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 49 K C 1.586 178.176 176.600 -0.016 0.000 1.023 49 K CA 0.161 56.440 56.287 -0.013 0.000 1.103 49 K CB 0.513 33.006 32.500 -0.013 0.000 0.848 49 K HN 0.010 nan 8.250 nan 0.000 0.528 50 S N 0.705 116.394 115.700 -0.017 0.000 2.439 50 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 50 S C 1.751 176.340 174.600 -0.018 0.000 1.029 50 S CA 0.427 58.615 58.200 -0.021 0.000 0.946 50 S CB 0.062 63.249 63.200 -0.022 0.000 0.797 50 S HN 0.181 nan 8.310 nan 0.000 0.504 51 I N 1.767 122.328 120.570 -0.014 0.000 2.226 51 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 51 I C 2.738 178.848 176.117 -0.012 0.000 1.100 51 I CA 1.198 62.491 61.300 -0.012 0.000 1.374 51 I CB -0.410 37.584 38.000 -0.009 0.000 1.057 51 I HN 0.357 nan 8.210 nan 0.000 0.413 52 A N -0.495 122.318 122.820 -0.012 0.000 1.873 52 A HA -0.274 4.046 4.320 -0.000 0.000 0.215 52 A C 2.494 180.070 177.584 -0.013 0.000 1.186 52 A CA 1.845 53.875 52.037 -0.011 0.000 0.616 52 A CB -1.346 17.648 19.000 -0.011 0.000 0.823 52 A HN 0.596 nan 8.150 nan 0.000 0.442 53 C N -0.394 118.896 119.300 -0.017 0.000 2.435 53 C HA 0.054 4.513 4.460 -0.000 0.000 0.279 53 C C 2.485 177.462 174.990 -0.021 0.000 1.321 53 C CA 1.460 60.465 59.018 -0.020 0.000 1.752 53 C CB -1.107 26.617 27.740 -0.027 0.000 1.959 53 C HN 0.708 nan 8.230 nan 0.000 0.500 54 V N -1.663 118.239 119.914 -0.020 0.000 3.578 54 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 54 V C 1.641 177.727 176.094 -0.013 0.000 1.376 54 V CA 0.920 63.208 62.300 -0.019 0.000 1.083 54 V CB -0.647 31.163 31.823 -0.022 0.000 0.911 54 V HN 0.496 nan 8.190 nan 0.000 0.433 55 L N 1.591 122.807 121.223 -0.012 0.000 2.341 55 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 55 L C 2.884 179.750 176.870 -0.008 0.000 1.115 55 L CA 1.655 56.490 54.840 -0.009 0.000 0.820 55 L CB -0.355 41.699 42.059 -0.008 0.000 0.944 55 L HN 0.646 nan 8.230 nan 0.000 0.452 56 T N -3.241 111.308 114.554 -0.010 0.000 2.777 56 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 56 T C 1.791 176.486 174.700 -0.008 0.000 1.040 56 T CA 1.266 63.361 62.100 -0.009 0.000 1.141 56 T CB -0.582 68.280 68.868 -0.009 0.000 0.868 56 T HN 0.062 nan 8.240 nan 0.000 0.444 57 V N 1.522 121.430 119.914 -0.010 0.000 2.343 57 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 57 V C 2.721 178.811 176.094 -0.006 0.000 1.051 57 V CA 1.693 63.988 62.300 -0.009 0.000 1.036 57 V CB -0.634 31.181 31.823 -0.012 0.000 0.654 57 V HN 0.513 nan 8.190 nan 0.000 0.451 58 I N 0.372 120.939 120.570 -0.006 0.000 2.286 58 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 58 I C 2.225 178.340 176.117 -0.003 0.000 1.104 58 I CA 1.320 62.618 61.300 -0.004 0.000 1.397 58 I CB -0.476 37.522 38.000 -0.004 0.000 1.072 58 I HN 0.309 nan 8.210 nan 0.000 0.417 59 N N 0.461 119.159 118.700 -0.003 0.000 2.331 59 N HA -0.164 4.576 4.740 -0.000 0.000 0.180 59 N C 1.730 177.239 175.510 -0.002 0.000 1.019 59 N CA 0.832 53.880 53.050 -0.003 0.000 0.881 59 N CB -0.182 38.303 38.487 -0.003 0.000 0.972 59 N HN 0.401 nan 8.380 nan 0.000 0.435 60 E N 1.103 121.302 120.200 -0.002 0.000 2.072 60 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 60 E C 1.792 178.392 176.600 -0.000 0.000 0.985 60 E CA 0.862 57.261 56.400 -0.001 0.000 0.801 60 E CB 0.118 29.817 29.700 -0.002 0.000 0.750 60 E HN 0.564 nan 8.360 nan 0.000 0.452 61 Q N 0.068 119.868 119.800 -0.000 0.000 2.119 61 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 61 Q C 2.020 178.020 176.000 0.001 0.000 0.972 61 Q CA 1.362 57.166 55.803 0.001 0.000 0.847 61 Q CB -0.275 28.464 28.738 0.002 0.000 0.903 61 Q HN 0.290 nan 8.270 nan 0.000 0.433 62 Q N 0.195 119.995 119.800 0.000 0.000 2.119 62 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 62 Q C 2.188 178.188 176.000 0.000 0.000 0.972 62 Q CA 1.487 57.290 55.803 0.000 0.000 0.847 62 Q CB -0.037 28.701 28.738 -0.000 0.000 0.903 62 Q HN 0.249 nan 8.270 nan 0.000 0.433 63 R N 0.871 121.371 120.500 0.000 0.000 2.075 63 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 63 R C 1.824 178.125 176.300 0.001 0.000 1.126 63 R CA 1.359 57.459 56.100 0.000 0.000 0.963 63 R CB 0.001 30.301 30.300 -0.000 0.000 0.858 63 R HN 0.104 nan 8.270 nan 0.000 0.435 64 E N -0.076 120.125 120.200 0.001 0.000 2.158 64 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 64 E C 1.780 178.381 176.600 0.002 0.000 0.982 64 E CA 1.158 57.559 56.400 0.002 0.000 0.823 64 E CB -0.203 29.499 29.700 0.003 0.000 0.766 64 E HN 0.430 nan 8.360 nan 0.000 0.468 65 A N 0.697 123.518 122.820 0.002 0.000 1.969 65 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 65 A C 2.386 179.971 177.584 0.002 0.000 1.169 65 A CA 1.018 53.056 52.037 0.002 0.000 0.635 65 A CB -0.334 18.667 19.000 0.002 0.000 0.810 65 A HN 0.131 nan 8.150 nan 0.000 0.445 66 V N -0.483 119.431 119.914 0.001 0.000 3.380 66 V HA -0.006 4.114 4.120 -0.000 0.000 0.268 66 V C 2.074 178.169 176.094 0.001 0.000 1.168 66 V CA 1.543 63.844 62.300 0.001 0.000 1.156 66 V CB -0.672 31.151 31.823 0.001 0.000 0.785 66 V HN 0.612 nan 8.190 nan 0.000 0.487 67 R N -0.277 120.224 120.500 0.001 0.000 2.546 67 R HA 0.201 4.541 4.340 -0.000 0.000 0.320 67 R C 1.104 177.405 176.300 0.002 0.000 1.021 67 R CA 0.066 56.166 56.100 0.001 0.000 1.088 67 R CB 0.290 30.591 30.300 0.001 0.000 1.278 67 R HN 0.476 nan 8.270 nan 0.000 0.557 68 Q N 0.106 119.907 119.800 0.002 0.000 2.149 68 Q HA 0.306 4.646 4.340 -0.000 0.000 0.221 68 Q C -0.457 175.544 176.000 0.002 0.000 0.807 68 Q CA -0.008 55.796 55.803 0.002 0.000 1.000 68 Q CB 1.139 29.878 28.738 0.002 0.000 1.157 68 Q HN 0.217 nan 8.270 nan 0.000 0.487 69 L N 0.000 121.224 121.223 0.001 0.000 2.949 69 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 69 L CA 0.000 54.841 54.840 0.001 0.000 0.813 69 L CB 0.000 42.060 42.059 0.001 0.000 0.961 69 L HN 0.000 nan 8.230 nan 0.000 0.502