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 2fu4_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNNTALKKAG LKVTLPRLKI LEVLQEPDNH HVSAEDLYKR LIDMGEEIGL DATA SEQUENCE ATVYRVLNQF DDAGIVTRHN FEGGKSVFEL T 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.284 176.300 -0.026 0.000 2.045 3 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 4 N N 1.782 120.468 118.700 -0.024 0.000 2.409 4 N HA -0.094 4.645 4.740 -0.001 0.000 0.179 4 N C 1.477 176.971 175.510 -0.028 0.000 1.032 4 N CA 0.158 53.189 53.050 -0.032 0.000 0.898 4 N CB 0.034 38.509 38.487 -0.020 0.000 0.971 4 N HN 0.522 nan 8.380 nan 0.000 0.441 5 N N 1.238 119.928 118.700 -0.016 0.000 2.043 5 N HA -0.120 4.620 4.740 -0.001 0.000 0.193 5 N C 1.091 176.589 175.510 -0.020 0.000 1.037 5 N CA 1.562 54.605 53.050 -0.011 0.000 0.851 5 N CB -0.097 38.387 38.487 -0.006 0.000 1.027 5 N HN 0.086 nan 8.380 nan 0.000 0.422 6 T N 1.017 115.557 114.554 -0.024 0.000 2.777 6 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 6 T C 1.990 176.666 174.700 -0.042 0.000 1.040 6 T CA 1.294 63.378 62.100 -0.027 0.000 1.141 6 T CB -0.482 68.372 68.868 -0.024 0.000 0.868 6 T HN 0.442 nan 8.240 nan 0.000 0.444 7 A N 1.413 124.200 122.820 -0.056 0.000 1.892 7 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 7 A C 2.301 179.821 177.584 -0.106 0.000 1.188 7 A CA 1.407 53.392 52.037 -0.087 0.000 0.631 7 A CB -0.929 18.005 19.000 -0.109 0.000 0.822 7 A HN 0.479 nan 8.150 nan 0.000 0.447 8 L N -1.003 120.166 121.223 -0.090 0.000 2.056 8 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 8 L C 2.626 179.470 176.870 -0.044 0.000 1.078 8 L CA 1.737 56.531 54.840 -0.077 0.000 0.749 8 L CB -0.431 41.613 42.059 -0.025 0.000 0.901 8 L HN 0.351 nan 8.230 nan 0.000 0.433 9 K N 0.172 120.553 120.400 -0.031 0.000 2.057 9 K HA -0.238 4.082 4.320 -0.001 0.000 0.207 9 K C 2.178 178.762 176.600 -0.026 0.000 1.049 9 K CA 1.405 57.680 56.287 -0.020 0.000 0.931 9 K CB -0.129 32.362 32.500 -0.015 0.000 0.714 9 K HN 0.134 nan 8.250 nan 0.000 0.440 10 K N 0.531 120.909 120.400 -0.037 0.000 2.147 10 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 10 K C 1.601 178.176 176.600 -0.042 0.000 1.049 10 K CA 1.192 57.456 56.287 -0.037 0.000 0.936 10 K CB 0.028 32.502 32.500 -0.044 0.000 0.722 10 K HN 0.132 nan 8.250 nan 0.000 0.446 11 A N -0.091 122.695 122.820 -0.057 0.000 2.251 11 A HA 0.233 4.552 4.320 -0.001 0.000 0.209 11 A C 1.027 178.595 177.584 -0.026 0.000 1.187 11 A CA 0.609 52.612 52.037 -0.057 0.000 0.823 11 A CB -0.169 18.767 19.000 -0.107 0.000 0.846 11 A HN 0.460 nan 8.150 nan 0.000 0.486 12 G N -0.925 107.865 108.800 -0.017 0.000 2.160 12 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 12 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 12 G C -0.161 174.746 174.900 0.012 0.000 1.022 12 G CA 0.403 45.503 45.100 -0.001 0.000 0.741 12 G HN 0.476 nan 8.290 nan 0.000 0.508 13 L N -0.310 120.922 121.223 0.015 0.000 2.365 13 L HA 0.499 4.839 4.340 -0.001 0.000 0.273 13 L C 0.745 177.635 176.870 0.034 0.000 1.000 13 L CA -1.116 53.749 54.840 0.040 0.000 0.819 13 L CB 1.902 44.010 42.059 0.082 0.000 1.284 13 L HN 0.170 nan 8.230 nan 0.000 0.418 14 K N 1.839 122.260 120.400 0.035 0.000 2.448 14 K HA 0.193 4.512 4.320 -0.001 0.000 0.278 14 K C -0.668 175.955 176.600 0.038 0.000 1.009 14 K CA -0.444 55.860 56.287 0.028 0.000 0.995 14 K CB 0.902 33.416 32.500 0.023 0.000 0.917 14 K HN 0.338 nan 8.250 nan 0.000 0.481 15 V N 4.652 124.583 119.914 0.028 0.000 2.521 15 V HA 0.102 4.221 4.120 -0.001 0.000 0.286 15 V C 0.455 176.567 176.094 0.031 0.000 1.034 15 V CA 0.062 62.381 62.300 0.032 0.000 1.045 15 V CB 0.577 32.412 31.823 0.020 0.000 0.974 15 V HN 1.039 nan 8.190 nan 0.000 0.480 16 T N 1.983 116.561 114.554 0.040 0.000 2.883 16 T HA 0.497 4.846 4.350 -0.001 0.000 0.296 16 T C 0.389 175.107 174.700 0.030 0.000 1.117 16 T CA -0.690 61.427 62.100 0.029 0.000 1.006 16 T CB 1.656 70.538 68.868 0.023 0.000 1.191 16 T HN 0.243 nan 8.240 nan 0.000 0.508 17 L N 1.420 122.655 121.223 0.019 0.000 2.027 17 L HA 0.242 4.581 4.340 -0.001 0.000 0.206 17 L C -0.991 175.890 176.870 0.018 0.000 1.074 17 L CA 1.574 56.425 54.840 0.018 0.000 0.745 17 L CB -1.560 40.507 42.059 0.012 0.000 0.898 17 L HN 0.539 nan 8.230 nan 0.000 0.433 18 P HA -0.154 nan 4.420 nan 0.000 0.216 18 P C 1.478 178.774 177.300 -0.007 0.000 1.150 18 P CA 1.640 64.734 63.100 -0.011 0.000 0.837 18 P CB -0.071 31.609 31.700 -0.034 0.000 0.786 19 R N -0.798 119.720 120.500 0.030 0.000 2.081 19 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 19 R C 2.370 178.792 176.300 0.202 0.000 1.131 19 R CA 1.123 57.313 56.100 0.150 0.000 0.960 19 R CB -1.067 29.375 30.300 0.237 0.000 0.856 19 R HN 0.218 nan 8.270 nan 0.000 0.436 20 L N 0.676 121.964 121.223 0.108 0.000 2.017 20 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 20 L C 2.280 179.189 176.870 0.065 0.000 1.073 20 L CA 1.216 56.102 54.840 0.076 0.000 0.745 20 L CB -0.339 41.746 42.059 0.043 0.000 0.894 20 L HN 0.043 nan 8.230 nan 0.000 0.432 21 K N 0.147 120.575 120.400 0.047 0.000 2.148 21 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 21 K C 2.001 178.622 176.600 0.035 0.000 1.050 21 K CA 1.247 57.553 56.287 0.031 0.000 0.942 21 K CB -0.304 32.206 32.500 0.017 0.000 0.724 21 K HN 0.339 nan 8.250 nan 0.000 0.446 22 I N 0.738 121.333 120.570 0.042 0.000 2.286 22 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 22 I C 2.219 178.410 176.117 0.123 0.000 1.104 22 I CA 0.720 62.041 61.300 0.036 0.000 1.397 22 I CB -0.228 37.722 38.000 -0.083 0.000 1.072 22 I HN 0.006 nan 8.210 nan 0.000 0.417 23 L N 0.540 121.886 121.223 0.204 0.000 2.012 23 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 23 L C 2.646 179.548 176.870 0.054 0.000 1.073 23 L CA 1.636 56.558 54.840 0.137 0.000 0.748 23 L CB -0.593 41.510 42.059 0.073 0.000 0.891 23 L HN 0.334 nan 8.230 nan 0.000 0.431 24 E N 0.024 120.251 120.200 0.044 0.000 2.058 24 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 24 E C 2.186 178.797 176.600 0.019 0.000 0.997 24 E CA 1.843 58.256 56.400 0.022 0.000 0.801 24 E CB 0.082 29.794 29.700 0.020 0.000 0.746 24 E HN 0.272 nan 8.360 nan 0.000 0.450 25 V N 1.231 121.160 119.914 0.024 0.000 2.343 25 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 25 V C 2.469 178.576 176.094 0.020 0.000 1.051 25 V CA 1.506 63.819 62.300 0.021 0.000 1.036 25 V CB -0.431 31.404 31.823 0.019 0.000 0.654 25 V HN 0.345 nan 8.190 nan 0.000 0.451 26 L N -0.448 120.789 121.223 0.024 0.000 2.265 26 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 26 L C 2.413 179.257 176.870 -0.044 0.000 1.117 26 L CA 1.380 56.222 54.840 0.003 0.000 0.782 26 L CB -0.430 41.645 42.059 0.026 0.000 0.914 26 L HN 0.419 nan 8.230 nan 0.000 0.441 27 Q N -0.435 119.351 119.800 -0.024 0.000 2.403 27 Q HA 0.028 4.368 4.340 -0.001 0.000 0.203 27 Q C -0.069 175.928 176.000 -0.005 0.000 0.932 27 Q CA 0.063 55.847 55.803 -0.031 0.000 0.945 27 Q CB 0.282 29.007 28.738 -0.022 0.000 1.045 27 Q HN 0.497 nan 8.270 nan 0.000 0.511 28 E N 1.211 121.416 120.200 0.008 0.000 2.316 28 E HA 0.009 4.358 4.350 -0.001 0.000 0.275 28 E C -1.892 174.736 176.600 0.047 0.000 1.029 28 E CA -1.806 54.609 56.400 0.025 0.000 0.871 28 E CB 0.805 30.520 29.700 0.025 0.000 1.022 28 E HN -0.040 nan 8.360 nan 0.000 0.418 29 P HA -0.212 nan 4.420 nan 0.000 0.216 29 P C 0.439 177.795 177.300 0.092 0.000 1.157 29 P CA 1.245 64.396 63.100 0.084 0.000 0.880 29 P CB 0.231 31.964 31.700 0.055 0.000 0.791 30 D N -1.537 118.903 120.400 0.067 0.000 2.310 30 D HA -0.066 4.573 4.640 -0.001 0.000 0.212 30 D C 0.681 177.035 176.300 0.091 0.000 0.965 30 D CA 0.962 55.002 54.000 0.068 0.000 0.879 30 D CB -0.806 40.022 40.800 0.045 0.000 0.921 30 D HN 0.335 nan 8.370 nan 0.000 0.510 31 N N -1.163 117.591 118.700 0.091 0.000 2.275 31 N HA 0.040 4.779 4.740 -0.001 0.000 0.236 31 N C 1.053 176.624 175.510 0.102 0.000 1.154 31 N CA -0.113 52.995 53.050 0.097 0.000 0.866 31 N CB 0.427 38.953 38.487 0.065 0.000 1.093 31 N HN 0.154 nan 8.380 nan 0.000 0.515 32 H N 0.534 119.602 119.070 -0.003 0.000 2.319 32 H HA -0.087 4.468 4.556 -0.001 0.000 0.297 32 H C -0.228 174.968 175.328 -0.220 0.000 1.097 32 H CA 1.753 57.727 56.048 -0.122 0.000 1.285 32 H CB 0.186 29.842 29.762 -0.176 0.000 1.368 32 H HN 0.325 nan 8.280 nan 0.000 0.495 33 H N -1.088 118.156 119.070 0.291 0.000 2.466 33 H HA 0.515 5.071 4.556 -0.001 0.000 0.338 33 H C -1.198 174.243 175.328 0.188 0.000 1.091 33 H CA -0.493 55.702 56.048 0.245 0.000 1.207 33 H CB 2.228 32.131 29.762 0.235 0.000 1.466 33 H HN 0.074 nan 8.280 nan 0.000 0.493 34 V N 2.494 122.599 119.914 0.318 0.000 2.969 34 V HA 0.389 4.509 4.120 -0.001 0.000 0.304 34 V C -0.459 175.813 176.094 0.297 0.000 1.192 34 V CA -0.683 61.762 62.300 0.242 0.000 0.962 34 V CB 2.244 34.166 31.823 0.165 0.000 1.045 34 V HN 1.020 nan 8.190 nan 0.000 0.428 35 S N 5.015 120.851 115.700 0.227 0.000 2.593 35 S HA 0.555 5.025 4.470 -0.001 0.000 0.269 35 S C 1.421 176.118 174.600 0.162 0.000 1.334 35 S CA 0.241 58.581 58.200 0.234 0.000 1.015 35 S CB 1.598 64.894 63.200 0.160 0.000 0.912 35 S HN 1.806 nan 8.310 nan 0.000 0.541 36 A N 1.637 124.501 122.820 0.073 0.000 1.908 36 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 36 A C 1.978 179.489 177.584 -0.122 0.000 1.181 36 A CA 1.955 53.825 52.037 -0.278 0.000 0.627 36 A CB -1.217 17.179 19.000 -1.006 0.000 0.818 36 A HN 0.934 nan 8.150 nan 0.000 0.445 37 E N 0.454 120.658 120.200 0.007 0.000 2.051 37 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 37 E C 1.535 178.227 176.600 0.152 0.000 0.991 37 E CA 1.402 57.886 56.400 0.139 0.000 0.799 37 E CB -0.287 29.508 29.700 0.157 0.000 0.748 37 E HN 0.549 nan 8.360 nan 0.000 0.449 38 D N -0.008 120.455 120.400 0.104 0.000 2.178 38 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 38 D C 1.805 178.143 176.300 0.064 0.000 0.974 38 D CA 0.448 54.496 54.000 0.080 0.000 0.841 38 D CB -0.125 40.722 40.800 0.079 0.000 0.953 38 D HN 0.066 nan 8.370 nan 0.000 0.478 39 L N 0.334 121.596 121.223 0.065 0.000 2.027 39 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 39 L C 2.120 179.028 176.870 0.063 0.000 1.074 39 L CA 1.590 56.454 54.840 0.041 0.000 0.745 39 L CB -1.358 40.700 42.059 -0.001 0.000 0.898 39 L HN 0.032 nan 8.230 nan 0.000 0.433 40 Y N 0.884 121.153 120.300 -0.051 0.000 2.128 40 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 40 Y C 2.506 178.399 175.900 -0.011 0.000 1.154 40 Y CA 2.329 60.409 58.100 -0.034 0.000 1.149 40 Y CB -0.293 38.153 38.460 -0.024 0.000 0.976 40 Y HN 0.233 nan 8.280 nan 0.000 0.505 41 K N -0.466 119.856 120.400 -0.130 0.000 2.057 41 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 41 K C 2.258 178.770 176.600 -0.147 0.000 1.049 41 K CA 1.448 57.610 56.287 -0.209 0.000 0.931 41 K CB -0.218 32.238 32.500 -0.073 0.000 0.714 41 K HN 0.103 nan 8.250 nan 0.000 0.440 42 R N 1.608 122.066 120.500 -0.070 0.000 2.096 42 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 42 R C 1.909 178.173 176.300 -0.060 0.000 1.127 42 R CA 1.309 57.381 56.100 -0.046 0.000 0.968 42 R CB -0.624 29.670 30.300 -0.010 0.000 0.861 42 R HN 0.146 nan 8.270 nan 0.000 0.440 43 L N -0.281 120.900 121.223 -0.069 0.000 2.046 43 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 43 L C 2.385 179.193 176.870 -0.102 0.000 1.077 43 L CA 1.427 56.231 54.840 -0.060 0.000 0.747 43 L CB -0.435 41.615 42.059 -0.016 0.000 0.896 43 L HN 0.195 nan 8.230 nan 0.000 0.432 44 I N 0.018 120.465 120.570 -0.205 0.000 2.163 44 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 44 I C 2.263 178.310 176.117 -0.117 0.000 1.085 44 I CA 1.678 62.856 61.300 -0.203 0.000 1.347 44 I CB -0.385 37.418 38.000 -0.328 0.000 1.044 44 I HN 0.316 nan 8.210 nan 0.000 0.408 45 D N 0.975 121.313 120.400 -0.103 0.000 2.149 45 D HA -0.217 4.423 4.640 -0.001 0.000 0.198 45 D C 2.145 178.419 176.300 -0.044 0.000 0.990 45 D CA 1.546 55.508 54.000 -0.063 0.000 0.839 45 D CB -0.054 40.715 40.800 -0.052 0.000 0.948 45 D HN 0.222 nan 8.370 nan 0.000 0.460 46 M N -1.238 118.337 119.600 -0.042 0.000 2.630 46 M HA 0.132 4.611 4.480 -0.001 0.000 0.254 46 M C 1.441 177.727 176.300 -0.024 0.000 1.092 46 M CA 1.025 56.309 55.300 -0.026 0.000 1.087 46 M CB 0.370 32.958 32.600 -0.020 0.000 1.453 46 M HN 0.251 nan 8.290 nan 0.000 0.509 47 G N -0.042 108.739 108.800 -0.032 0.000 2.157 47 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.239 47 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.239 47 G C -0.179 174.710 174.900 -0.018 0.000 0.982 47 G CA -0.340 44.746 45.100 -0.024 0.000 0.650 47 G HN 0.394 nan 8.290 nan 0.000 0.527 48 E N 0.628 120.815 120.200 -0.020 0.000 2.374 48 E HA 0.377 4.727 4.350 -0.001 0.000 0.260 48 E C 0.433 177.034 176.600 0.000 0.000 1.101 48 E CA -0.096 56.300 56.400 -0.007 0.000 0.907 48 E CB 0.527 30.226 29.700 -0.001 0.000 1.014 48 E HN 0.592 nan 8.360 nan 0.000 0.427 49 E N 1.546 121.757 120.200 0.018 0.000 3.170 49 E HA 0.305 4.654 4.350 -0.001 0.000 0.212 49 E C -0.453 176.182 176.600 0.057 0.000 1.143 49 E CA -0.076 56.347 56.400 0.038 0.000 1.139 49 E CB 0.231 29.948 29.700 0.028 0.000 1.346 49 E HN 0.269 nan 8.360 nan 0.000 0.432 50 I N 1.125 121.747 120.570 0.086 0.000 2.362 50 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 50 I C 0.878 177.112 176.117 0.195 0.000 0.994 50 I CA -0.722 60.636 61.300 0.097 0.000 1.158 50 I CB 1.658 39.699 38.000 0.069 0.000 1.315 50 I HN 0.220 nan 8.210 nan 0.000 0.451 51 G N 4.143 113.006 108.800 0.104 0.000 2.572 51 G HA2 0.258 4.218 3.960 -0.001 0.000 0.261 51 G HA3 0.258 4.218 3.960 -0.001 0.000 0.261 51 G C 0.613 175.400 174.900 -0.189 0.000 1.197 51 G CA -0.472 44.648 45.100 0.034 0.000 0.870 51 G HN 0.619 nan 8.290 nan 0.000 0.548 52 L N 1.769 122.620 121.223 -0.619 0.000 2.083 52 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 52 L C 2.905 179.694 176.870 -0.135 0.000 1.083 52 L CA 2.681 57.123 54.840 -0.663 0.000 0.752 52 L CB -0.619 40.939 42.059 -0.834 0.000 0.899 52 L HN 0.577 nan 8.230 nan 0.000 0.433 53 A N -1.743 121.018 122.820 -0.099 0.000 1.933 53 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 53 A C 2.266 179.845 177.584 -0.008 0.000 1.175 53 A CA 2.187 54.211 52.037 -0.021 0.000 0.628 53 A CB -1.134 17.828 19.000 -0.063 0.000 0.814 53 A HN 0.501 nan 8.150 nan 0.000 0.444 54 T N -0.298 114.227 114.554 -0.047 0.000 2.746 54 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 54 T C 1.901 176.543 174.700 -0.098 0.000 1.039 54 T CA 1.553 63.617 62.100 -0.060 0.000 1.142 54 T CB -0.433 68.406 68.868 -0.048 0.000 0.866 54 T HN 0.172 nan 8.240 nan 0.000 0.444 55 V N 0.301 120.153 119.914 -0.104 0.000 2.255 55 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 55 V C 2.061 177.999 176.094 -0.260 0.000 1.051 55 V CA 1.734 63.922 62.300 -0.187 0.000 1.018 55 V CB -0.824 30.900 31.823 -0.166 0.000 0.641 55 V HN 0.505 nan 8.190 nan 0.000 0.445 56 Y N 0.328 120.511 120.300 -0.196 0.000 2.128 56 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 56 Y C 2.788 178.572 175.900 -0.194 0.000 1.154 56 Y CA 2.033 60.025 58.100 -0.180 0.000 1.149 56 Y CB -0.335 38.061 38.460 -0.107 0.000 0.976 56 Y HN 0.088 nan 8.280 nan 0.000 0.505 57 R N -0.656 119.842 120.500 -0.003 0.000 2.083 57 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 57 R C 2.170 178.372 176.300 -0.163 0.000 1.137 57 R CA 1.718 57.781 56.100 -0.061 0.000 0.951 57 R CB -0.833 29.436 30.300 -0.051 0.000 0.851 57 R HN 0.211 nan 8.270 nan 0.000 0.434 58 V N 1.548 121.296 119.914 -0.276 0.000 2.295 58 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 58 V C 2.349 178.002 176.094 -0.734 0.000 1.049 58 V CA 1.605 63.593 62.300 -0.519 0.000 1.024 58 V CB -0.395 31.073 31.823 -0.592 0.000 0.648 58 V HN 0.286 nan 8.190 nan 0.000 0.447 59 L N -0.060 120.789 121.223 -0.623 0.000 2.083 59 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 59 L C 2.216 178.905 176.870 -0.302 0.000 1.083 59 L CA 1.989 56.449 54.840 -0.633 0.000 0.752 59 L CB -0.662 40.779 42.059 -1.029 0.000 0.899 59 L HN 0.431 nan 8.230 nan 0.000 0.433 60 N N -0.961 117.632 118.700 -0.178 0.000 2.270 60 N HA -0.165 4.574 4.740 -0.001 0.000 0.181 60 N C 1.834 177.362 175.510 0.029 0.000 1.016 60 N CA 0.661 53.711 53.050 0.000 0.000 0.870 60 N CB 0.049 38.561 38.487 0.042 0.000 0.979 60 N HN 0.350 nan 8.380 nan 0.000 0.431 61 Q N -0.324 119.468 119.800 -0.012 0.000 2.079 61 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 61 Q C 1.202 177.331 176.000 0.215 0.000 0.974 61 Q CA 0.998 56.840 55.803 0.067 0.000 0.840 61 Q CB -0.032 28.727 28.738 0.035 0.000 0.898 61 Q HN 0.337 nan 8.270 nan 0.000 0.430 62 F N 1.216 121.142 119.950 -0.040 0.000 2.171 62 F HA -0.192 4.334 4.527 -0.001 0.000 0.300 62 F C 2.007 177.804 175.800 -0.004 0.000 1.090 62 F CA 1.382 59.362 58.000 -0.034 0.000 1.293 62 F CB -0.855 38.106 39.000 -0.064 0.000 1.013 62 F HN 0.181 nan 8.300 nan 0.000 0.486 63 D N -0.066 120.464 120.400 0.218 0.000 2.097 63 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 63 D C 1.682 178.043 176.300 0.101 0.000 0.984 63 D CA 1.586 55.680 54.000 0.156 0.000 0.826 63 D CB -0.128 40.779 40.800 0.178 0.000 0.973 63 D HN 0.016 nan 8.370 nan 0.000 0.460 64 D N -0.151 120.306 120.400 0.094 0.000 2.149 64 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 64 D C 1.782 178.113 176.300 0.052 0.000 0.990 64 D CA 1.369 55.407 54.000 0.064 0.000 0.839 64 D CB -0.410 40.425 40.800 0.058 0.000 0.948 64 D HN 0.362 nan 8.370 nan 0.000 0.460 65 A N -0.390 122.469 122.820 0.065 0.000 2.208 65 A HA 0.368 4.687 4.320 -0.001 0.000 0.209 65 A C 1.798 179.383 177.584 0.002 0.000 1.161 65 A CA 1.151 53.207 52.037 0.031 0.000 0.782 65 A CB -0.201 18.818 19.000 0.032 0.000 0.816 65 A HN 0.258 nan 8.150 nan 0.000 0.477 66 G N -0.814 107.995 108.800 0.015 0.000 2.143 66 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.248 66 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.248 66 G C 0.720 175.603 174.900 -0.028 0.000 0.991 66 G CA 0.535 45.635 45.100 -0.000 0.000 0.689 66 G HN 0.458 nan 8.290 nan 0.000 0.522 67 I N -0.288 120.249 120.570 -0.056 0.000 2.584 67 I HA 0.128 4.298 4.170 -0.001 0.000 0.255 67 I C 1.482 177.565 176.117 -0.056 0.000 1.145 67 I CA 1.466 62.680 61.300 -0.144 0.000 1.462 67 I CB 0.143 37.887 38.000 -0.426 0.000 1.102 67 I HN 0.349 nan 8.210 nan 0.000 0.433 68 V N -3.091 116.854 119.914 0.052 0.000 3.001 68 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 68 V C -0.429 175.727 176.094 0.104 0.000 1.099 68 V CA -0.474 61.896 62.300 0.116 0.000 0.989 68 V CB 1.689 33.657 31.823 0.243 0.000 1.040 68 V HN -0.105 nan 8.190 nan 0.000 0.434 69 T N 3.168 117.766 114.554 0.074 0.000 2.797 69 T HA 0.542 4.892 4.350 -0.001 0.000 0.279 69 T C -0.327 174.267 174.700 -0.177 0.000 0.991 69 T CA -0.416 61.645 62.100 -0.064 0.000 0.979 69 T CB 1.189 69.987 68.868 -0.115 0.000 0.943 69 T HN 0.927 nan 8.240 nan 0.000 0.444 70 R N 2.539 122.861 120.500 -0.296 0.000 2.368 70 R HA 0.332 4.671 4.340 -0.001 0.000 0.302 70 R C -0.997 174.899 176.300 -0.673 0.000 1.002 70 R CA -0.544 55.261 56.100 -0.491 0.000 0.929 70 R CB 0.553 30.669 30.300 -0.306 0.000 1.073 70 R HN 0.683 nan 8.270 nan 0.000 0.464 71 H N 3.062 121.915 119.070 -0.362 0.000 2.529 71 H HA 0.316 4.871 4.556 -0.001 0.000 0.348 71 H C -0.717 174.240 175.328 -0.618 0.000 1.079 71 H CA -0.894 54.867 56.048 -0.479 0.000 1.198 71 H CB 1.898 31.335 29.762 -0.541 0.000 1.521 71 H HN 0.518 nan 8.280 nan 0.000 0.514 72 N N 3.192 121.601 118.700 -0.486 0.000 2.446 72 N HA 0.208 4.948 4.740 -0.001 0.000 0.265 72 N C -0.719 174.527 175.510 -0.439 0.000 0.975 72 N CA -0.226 52.614 53.050 -0.351 0.000 0.928 72 N CB 1.392 39.772 38.487 -0.180 0.000 1.160 72 N HN 0.271 nan 8.380 nan 0.000 0.495 73 F N 0.254 120.199 119.950 -0.007 0.000 2.461 73 F HA 0.280 4.807 4.527 -0.000 0.000 0.332 73 F C 1.343 177.139 175.800 -0.008 0.000 1.073 73 F CA -0.861 57.131 58.000 -0.012 0.000 1.017 73 F CB 0.511 39.497 39.000 -0.024 0.000 1.301 73 F HN 0.134 nan 8.300 nan 0.000 0.492 74 E N 0.567 120.893 120.200 0.209 0.000 2.568 74 E HA 0.132 4.481 4.350 -0.001 0.000 0.262 74 E C 1.020 177.678 176.600 0.098 0.000 0.961 74 E CA 1.251 57.718 56.400 0.111 0.000 0.945 74 E CB -0.042 29.707 29.700 0.082 0.000 0.924 74 E HN 0.827 nan 8.360 nan 0.000 0.467 75 G N 2.154 110.993 108.800 0.064 0.000 2.143 75 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.249 75 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.249 75 G C 0.895 175.831 174.900 0.061 0.000 0.981 75 G CA 0.445 45.577 45.100 0.053 0.000 0.665 75 G HN 1.277 nan 8.290 nan 0.000 0.528 76 G N -1.058 107.782 108.800 0.068 0.000 2.148 76 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 76 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 76 G C 0.337 175.291 174.900 0.090 0.000 0.981 76 G CA 1.085 46.224 45.100 0.064 0.000 0.670 76 G HN 0.991 nan 8.290 nan 0.000 0.528 77 K N 0.488 120.963 120.400 0.125 0.000 2.249 77 K HA 0.531 4.850 4.320 -0.001 0.000 0.280 77 K C -0.052 176.680 176.600 0.220 0.000 1.033 77 K CA 0.195 56.578 56.287 0.161 0.000 0.946 77 K CB 1.587 34.177 32.500 0.150 0.000 1.005 77 K HN 0.177 nan 8.250 nan 0.000 0.469 78 S N 1.635 117.441 115.700 0.177 0.000 2.541 78 S HA 0.611 5.080 4.470 -0.001 0.000 0.280 78 S C -1.113 173.531 174.600 0.074 0.000 1.112 78 S CA -0.767 57.475 58.200 0.070 0.000 0.925 78 S CB 1.261 64.444 63.200 -0.029 0.000 1.067 78 S HN 0.426 nan 8.310 nan 0.000 0.479 79 V N 1.434 121.341 119.914 -0.013 0.000 3.114 79 V HA 0.853 4.972 4.120 -0.001 0.000 0.308 79 V C -1.723 174.228 176.094 -0.238 0.000 1.168 79 V CA -0.940 61.395 62.300 0.058 0.000 1.015 79 V CB 1.538 33.564 31.823 0.338 0.000 1.050 79 V HN 0.757 nan 8.190 nan 0.000 0.433 80 F N 1.174 121.244 119.950 0.200 0.000 2.546 80 F HA 0.839 5.365 4.527 -0.001 0.000 0.320 80 F C 0.191 176.093 175.800 0.170 0.000 1.076 80 F CA -0.273 57.810 58.000 0.138 0.000 0.928 80 F CB 2.170 41.210 39.000 0.065 0.000 1.189 80 F HN 0.903 nan 8.300 nan 0.000 0.465 81 E N 1.700 122.078 120.200 0.297 0.000 2.408 81 E HA 0.586 4.935 4.350 -0.001 0.000 0.275 81 E C -1.718 174.916 176.600 0.056 0.000 0.935 81 E CA -1.038 55.432 56.400 0.117 0.000 0.775 81 E CB 2.057 31.806 29.700 0.082 0.000 1.277 81 E HN 0.510 nan 8.360 nan 0.000 0.455 82 L N 2.187 123.369 121.223 -0.067 0.000 2.456 82 L HA 0.176 4.516 4.340 -0.001 0.000 0.272 82 L C 0.975 177.824 176.870 -0.036 0.000 1.189 82 L CA 0.007 54.810 54.840 -0.060 0.000 0.846 82 L CB 0.557 42.546 42.059 -0.117 0.000 1.111 82 L HN 0.766 nan 8.230 nan 0.000 0.475 83 T N 0.000 114.544 114.554 -0.017 0.000 0.000 83 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 83 T CA 0.000 62.100 62.100 0.001 0.000 0.000 83 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 83 T HN 0.000 nan 8.240 nan 0.000 0.000