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 1utv_1_V DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.049 0.000 0.000 5 T CA 0.000 62.123 62.100 0.038 0.000 0.000 5 T CB 0.000 68.883 68.868 0.025 0.000 0.000 6 N N 1.948 120.682 118.700 0.055 0.000 2.714 6 N HA 0.345 5.084 4.740 -0.002 0.000 0.298 6 N C -0.298 175.271 175.510 0.098 0.000 1.298 6 N CA -0.032 53.061 53.050 0.073 0.000 1.007 6 N CB 0.441 38.964 38.487 0.059 0.000 1.318 6 N HN 0.454 nan 8.380 nan 0.000 0.516 7 S N -0.215 115.556 115.700 0.120 0.000 2.624 7 S HA 0.136 4.604 4.470 -0.002 0.000 0.263 7 S C 0.177 174.904 174.600 0.211 0.000 1.287 7 S CA -0.463 57.828 58.200 0.153 0.000 0.990 7 S CB 1.100 64.409 63.200 0.182 0.000 0.950 7 S HN 0.315 nan 8.310 nan 0.000 0.561 8 D N 0.644 121.171 120.400 0.213 0.000 2.378 8 D HA 0.332 4.971 4.640 -0.002 0.000 0.238 8 D C -0.466 176.007 176.300 0.288 0.000 1.180 8 D CA 0.601 54.714 54.000 0.188 0.000 0.895 8 D CB 0.468 41.350 40.800 0.137 0.000 1.192 8 D HN 0.390 nan 8.370 nan 0.000 0.438 9 F N -1.282 118.708 119.950 0.067 0.000 2.629 9 F HA 0.547 5.073 4.527 -0.002 0.000 0.316 9 F C -0.840 174.930 175.800 -0.048 0.000 1.081 9 F CA -1.237 56.745 58.000 -0.029 0.000 0.954 9 F CB 0.839 39.822 39.000 -0.028 0.000 1.337 9 F HN 0.071 nan 8.300 nan 0.000 0.474 10 V N 0.286 120.207 119.914 0.011 0.000 2.581 10 V HA 0.834 4.953 4.120 -0.002 0.000 0.303 10 V C -1.036 175.138 176.094 0.133 0.000 1.041 10 V CA -0.978 61.301 62.300 -0.035 0.000 0.907 10 V CB 1.203 32.969 31.823 -0.094 0.000 0.994 10 V HN 0.833 nan 8.190 nan 0.000 0.442 11 V N 5.717 125.694 119.914 0.106 0.000 2.394 11 V HA 0.547 4.666 4.120 -0.002 0.000 0.282 11 V C -0.194 175.945 176.094 0.076 0.000 1.031 11 V CA -0.184 62.198 62.300 0.136 0.000 0.881 11 V CB 1.189 33.115 31.823 0.172 0.000 0.982 11 V HN 0.818 nan 8.190 nan 0.000 0.451 12 I N 5.017 125.628 120.570 0.068 0.000 2.439 12 I HA 0.443 4.612 4.170 -0.002 0.000 0.285 12 I C -0.148 176.013 176.117 0.073 0.000 1.021 12 I CA -0.343 60.992 61.300 0.059 0.000 1.091 12 I CB 1.629 39.645 38.000 0.027 0.000 1.242 12 I HN 0.462 nan 8.210 nan 0.000 0.439 13 K N 5.530 125.995 120.400 0.108 0.000 2.240 13 K HA 0.736 5.054 4.320 -0.002 0.000 0.271 13 K C -0.259 176.387 176.600 0.076 0.000 1.018 13 K CA -0.545 55.797 56.287 0.091 0.000 0.874 13 K CB 1.248 33.812 32.500 0.107 0.000 1.098 13 K HN 0.734 nan 8.250 nan 0.000 0.458 14 A N 5.160 128.006 122.820 0.043 0.000 2.492 14 A HA 0.173 4.491 4.320 -0.002 0.000 0.254 14 A C 0.590 178.191 177.584 0.028 0.000 1.091 14 A CA -0.150 51.905 52.037 0.031 0.000 0.768 14 A CB -0.003 19.006 19.000 0.015 0.000 1.028 14 A HN 0.946 nan 8.150 nan 0.000 0.498 15 L N 1.391 122.633 121.223 0.032 0.000 2.640 15 L HA 0.216 4.555 4.340 -0.002 0.000 0.230 15 L C 0.890 177.767 176.870 0.012 0.000 1.123 15 L CA 0.317 55.171 54.840 0.023 0.000 0.900 15 L CB -0.259 41.825 42.059 0.040 0.000 1.146 15 L HN 0.957 nan 8.230 nan 0.000 0.484 16 E N -1.902 118.303 120.200 0.009 0.000 2.449 16 E HA 0.265 4.613 4.350 -0.002 0.000 0.278 16 E C -1.437 175.163 176.600 -0.001 0.000 0.992 16 E CA -0.967 55.434 56.400 0.002 0.000 0.807 16 E CB 1.255 30.956 29.700 0.002 0.000 1.350 16 E HN -0.224 nan 8.360 nan 0.000 0.462 17 D N 0.091 120.488 120.400 -0.004 0.000 2.423 17 D HA 0.309 4.948 4.640 -0.002 0.000 0.238 17 D C 0.914 177.207 176.300 -0.011 0.000 1.142 17 D CA 1.926 55.922 54.000 -0.007 0.000 0.884 17 D CB 1.002 41.798 40.800 -0.007 0.000 1.199 17 D HN 0.848 nan 8.370 nan 0.000 0.438 18 G N 0.712 109.504 108.800 -0.015 0.000 2.137 18 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.237 18 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.237 18 G C 0.311 175.194 174.900 -0.029 0.000 1.002 18 G CA 0.025 45.111 45.100 -0.023 0.000 0.702 18 G HN 0.488 nan 8.290 nan 0.000 0.515 19 V N 0.473 120.374 119.914 -0.022 0.000 2.673 19 V HA 0.185 4.303 4.120 -0.002 0.000 0.303 19 V C 0.910 176.980 176.094 -0.040 0.000 1.046 19 V CA 0.514 62.799 62.300 -0.025 0.000 1.126 19 V CB 1.367 33.184 31.823 -0.010 0.000 0.934 19 V HN 0.504 nan 8.190 nan 0.000 0.487 20 N N 3.440 122.106 118.700 -0.057 0.000 2.446 20 N HA 0.468 5.207 4.740 -0.002 0.000 0.265 20 N C -1.167 174.296 175.510 -0.078 0.000 0.975 20 N CA -0.579 52.419 53.050 -0.086 0.000 0.928 20 N CB 1.525 39.939 38.487 -0.122 0.000 1.160 20 N HN 0.447 nan 8.380 nan 0.000 0.495 21 V N 5.441 125.315 119.914 -0.066 0.000 2.333 21 V HA 0.389 4.508 4.120 -0.002 0.000 0.274 21 V C 0.056 176.112 176.094 -0.063 0.000 1.028 21 V CA -0.446 61.825 62.300 -0.048 0.000 0.851 21 V CB 0.765 32.578 31.823 -0.017 0.000 1.000 21 V HN 0.582 nan 8.190 nan 0.000 0.456 22 I N 4.082 124.608 120.570 -0.074 0.000 2.362 22 I HA 0.568 4.737 4.170 -0.002 0.000 0.289 22 I C 0.845 176.943 176.117 -0.033 0.000 0.994 22 I CA -0.170 61.074 61.300 -0.093 0.000 1.158 22 I CB 1.797 39.701 38.000 -0.159 0.000 1.315 22 I HN 0.670 nan 8.210 nan 0.000 0.451 23 G N 6.993 115.755 108.800 -0.064 0.000 2.319 23 G HA2 0.563 4.522 3.960 -0.002 0.000 0.308 23 G HA3 0.563 4.522 3.960 -0.002 0.000 0.308 23 G C -0.723 174.160 174.900 -0.029 0.000 1.117 23 G CA -0.365 44.681 45.100 -0.090 0.000 0.903 23 G HN 0.216 nan 8.290 nan 0.000 0.436 24 L N 2.102 123.417 121.223 0.153 0.000 2.325 24 L HA 0.420 4.759 4.340 -0.002 0.000 0.279 24 L C 1.276 178.336 176.870 0.316 0.000 1.054 24 L CA -0.863 54.109 54.840 0.221 0.000 0.804 24 L CB 1.193 43.357 42.059 0.174 0.000 1.200 24 L HN 0.663 nan 8.230 nan 0.000 0.436 25 T N 0.434 115.169 114.554 0.302 0.000 2.888 25 T HA 0.244 4.592 4.350 -0.002 0.000 0.301 25 T C 0.461 175.249 174.700 0.148 0.000 1.001 25 T CA -0.638 61.607 62.100 0.242 0.000 1.147 25 T CB 0.430 69.391 68.868 0.156 0.000 0.931 25 T HN 0.544 nan 8.240 nan 0.000 0.541 26 R N 1.863 122.430 120.500 0.111 0.000 2.590 26 R HA 0.484 4.822 4.340 -0.002 0.000 0.274 26 R C 0.842 177.156 176.300 0.023 0.000 1.061 26 R CA 1.150 57.282 56.100 0.053 0.000 1.081 26 R CB -0.421 29.885 30.300 0.011 0.000 0.984 26 R HN 1.206 nan 8.270 nan 0.000 0.448 27 G N 1.164 109.973 108.800 0.015 0.000 2.331 27 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.479 27 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.479 27 G C 0.135 175.043 174.900 0.013 0.000 1.262 27 G CA -0.159 44.944 45.100 0.006 0.000 1.029 27 G HN 0.725 nan 8.290 nan 0.000 0.487 28 A N -0.625 122.201 122.820 0.009 0.000 1.972 28 A HA 0.280 4.599 4.320 -0.002 0.000 0.219 28 A C 1.036 178.630 177.584 0.018 0.000 1.169 28 A CA 2.389 54.433 52.037 0.011 0.000 0.635 28 A CB -0.463 18.541 19.000 0.007 0.000 0.810 28 A HN 0.737 nan 8.150 nan 0.000 0.446 29 D N -0.548 119.865 120.400 0.022 0.000 2.210 29 D HA 0.478 5.117 4.640 -0.002 0.000 0.249 29 D C -0.757 175.569 176.300 0.044 0.000 1.078 29 D CA 0.414 54.431 54.000 0.028 0.000 0.875 29 D CB 1.017 41.832 40.800 0.025 0.000 1.175 29 D HN 0.056 nan 8.370 nan 0.000 0.440 30 T N 3.875 118.458 114.554 0.049 0.000 2.864 30 T HA 0.507 4.856 4.350 -0.002 0.000 0.310 30 T C -0.470 174.276 174.700 0.076 0.000 1.040 30 T CA -0.875 61.267 62.100 0.070 0.000 0.977 30 T CB 0.522 69.430 68.868 0.065 0.000 0.976 30 T HN 0.425 nan 8.240 nan 0.000 0.459 31 R N 1.591 122.146 120.500 0.091 0.000 2.734 31 R HA 0.581 4.919 4.340 -0.002 0.000 0.271 31 R C -1.114 175.266 176.300 0.133 0.000 1.021 31 R CA -1.151 55.004 56.100 0.091 0.000 0.893 31 R CB 1.025 31.331 30.300 0.010 0.000 1.244 31 R HN 0.477 nan 8.270 nan 0.000 0.464 32 F N 1.061 121.039 119.950 0.047 0.000 2.484 32 F HA 0.300 4.825 4.527 -0.003 0.000 0.360 32 F C 0.847 176.678 175.800 0.052 0.000 1.101 32 F CA -0.032 57.975 58.000 0.011 0.000 1.251 32 F CB 0.673 39.650 39.000 -0.039 0.000 1.132 32 F HN 0.843 nan 8.300 nan 0.000 0.570 33 H N -0.173 118.959 119.070 0.104 0.000 2.729 33 H HA 0.334 4.888 4.556 -0.003 0.000 0.263 33 H C -0.549 174.890 175.328 0.184 0.000 0.961 33 H CA 0.279 56.334 56.048 0.011 0.000 1.217 33 H CB -0.101 29.694 29.762 0.055 0.000 1.447 33 H HN 0.779 nan 8.280 nan 0.000 0.496 34 H N -0.063 118.899 119.070 -0.181 0.000 3.038 34 H HA 0.488 5.043 4.556 -0.003 0.000 0.362 34 H C -1.524 173.854 175.328 0.083 0.000 1.167 34 H CA -0.696 55.358 56.048 0.010 0.000 1.197 34 H CB 2.148 31.866 29.762 -0.073 0.000 1.840 34 H HN 0.188 nan 8.280 nan 0.000 0.540 35 S N 3.576 118.998 115.700 -0.462 0.000 2.640 35 S HA 0.340 4.809 4.470 -0.002 0.000 0.320 35 S C -0.981 173.303 174.600 -0.526 0.000 1.097 35 S CA -0.743 57.218 58.200 -0.398 0.000 1.092 35 S CB 0.866 63.860 63.200 -0.342 0.000 0.988 35 S HN 0.629 nan 8.310 nan 0.000 0.470 36 E N 3.845 123.913 120.200 -0.220 0.000 2.134 36 E HA 0.363 4.712 4.350 -0.002 0.000 0.278 36 E C -0.644 175.926 176.600 -0.050 0.000 0.959 36 E CA -0.530 55.842 56.400 -0.047 0.000 0.783 36 E CB 0.597 30.384 29.700 0.145 0.000 1.095 36 E HN 0.415 nan 8.360 nan 0.000 0.399 37 K N 3.951 124.323 120.400 -0.047 0.000 2.218 37 K HA 0.389 4.708 4.320 -0.002 0.000 0.276 37 K C -0.420 176.173 176.600 -0.013 0.000 1.022 37 K CA -0.437 55.827 56.287 -0.038 0.000 0.946 37 K CB 0.799 33.276 32.500 -0.038 0.000 1.000 37 K HN 0.584 nan 8.250 nan 0.000 0.468 38 L N 2.498 123.714 121.223 -0.012 0.000 2.386 38 L HA 0.322 4.661 4.340 -0.002 0.000 0.271 38 L C -0.065 176.803 176.870 -0.004 0.000 0.993 38 L CA -0.845 53.993 54.840 -0.002 0.000 0.819 38 L CB 2.015 44.077 42.059 0.004 0.000 1.294 38 L HN 0.448 nan 8.230 nan 0.000 0.414 39 D N 1.795 122.194 120.400 -0.001 0.000 2.340 39 D HA 0.144 4.782 4.640 -0.002 0.000 0.251 39 D C -0.153 176.147 176.300 0.000 0.000 1.080 39 D CA -0.550 53.448 54.000 -0.002 0.000 0.971 39 D CB 1.419 42.217 40.800 -0.003 0.000 1.137 39 D HN 0.280 nan 8.370 nan 0.000 0.475 40 K N 0.045 120.444 120.400 -0.001 0.000 2.504 40 K HA 0.070 4.389 4.320 -0.002 0.000 0.278 40 K C 0.917 177.517 176.600 -0.001 0.000 1.025 40 K CA 1.051 57.338 56.287 -0.000 0.000 1.093 40 K CB -0.141 32.358 32.500 -0.003 0.000 0.873 40 K HN 0.648 nan 8.250 nan 0.000 0.483 41 G N 2.987 111.787 108.800 -0.000 0.000 2.241 41 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 41 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 41 G C -0.313 174.588 174.900 0.001 0.000 0.998 41 G CA 0.224 45.321 45.100 -0.004 0.000 0.621 41 G HN 0.693 nan 8.290 nan 0.000 0.519 42 E N 0.088 120.291 120.200 0.005 0.000 2.383 42 E HA 0.492 4.841 4.350 -0.002 0.000 0.264 42 E C -0.230 176.379 176.600 0.016 0.000 1.050 42 E CA -0.206 56.198 56.400 0.008 0.000 0.896 42 E CB 2.044 31.749 29.700 0.007 0.000 0.982 42 E HN 0.156 nan 8.360 nan 0.000 0.424 43 V N 3.272 123.197 119.914 0.017 0.000 2.540 43 V HA 0.317 4.435 4.120 -0.002 0.000 0.302 43 V C -0.847 175.261 176.094 0.023 0.000 1.035 43 V CA -0.855 61.462 62.300 0.028 0.000 0.873 43 V CB 1.625 33.467 31.823 0.032 0.000 0.992 43 V HN 0.424 nan 8.190 nan 0.000 0.428 44 L N 6.302 127.543 121.223 0.029 0.000 2.356 44 L HA 0.709 5.047 4.340 -0.002 0.000 0.277 44 L C -0.904 175.987 176.870 0.033 0.000 0.996 44 L CA 0.033 54.886 54.840 0.022 0.000 0.822 44 L CB 1.512 43.584 42.059 0.020 0.000 1.256 44 L HN 0.574 nan 8.230 nan 0.000 0.413 45 I N 5.449 126.031 120.570 0.020 0.000 2.354 45 I HA 0.732 4.901 4.170 -0.002 0.000 0.286 45 I C -0.113 176.011 176.117 0.012 0.000 1.007 45 I CA -0.146 61.178 61.300 0.041 0.000 1.167 45 I CB 1.566 39.546 38.000 -0.034 0.000 1.320 45 I HN 0.701 nan 8.210 nan 0.000 0.458 46 A N 5.901 128.747 122.820 0.043 0.000 2.371 46 A HA 0.712 5.031 4.320 -0.002 0.000 0.311 46 A C -0.616 176.951 177.584 -0.027 0.000 1.068 46 A CA -0.624 51.405 52.037 -0.013 0.000 0.744 46 A CB 1.169 20.139 19.000 -0.050 0.000 1.239 46 A HN 0.656 nan 8.150 nan 0.000 0.435 47 Q N 0.489 120.276 119.800 -0.021 0.000 2.221 47 Q HA 0.494 4.832 4.340 -0.002 0.000 0.242 47 Q C -1.171 174.751 176.000 -0.130 0.000 0.940 47 Q CA -0.340 55.469 55.803 0.010 0.000 0.896 47 Q CB 1.123 29.910 28.738 0.082 0.000 1.226 47 Q HN 0.659 nan 8.270 nan 0.000 0.463 48 F N 0.738 120.747 119.950 0.098 0.000 2.418 48 F HA 0.239 4.764 4.527 -0.002 0.000 0.341 48 F C 1.001 176.845 175.800 0.073 0.000 1.120 48 F CA 0.174 58.221 58.000 0.079 0.000 1.232 48 F CB 1.033 40.066 39.000 0.054 0.000 1.175 48 F HN 0.494 nan 8.300 nan 0.000 0.569 49 T N -2.141 112.568 114.554 0.258 0.000 2.754 49 T HA 0.249 4.597 4.350 -0.002 0.000 0.296 49 T C 0.642 175.398 174.700 0.093 0.000 1.205 49 T CA -0.782 61.410 62.100 0.153 0.000 1.009 49 T CB 1.344 70.298 68.868 0.144 0.000 1.368 49 T HN 0.640 nan 8.240 nan 0.000 0.509 50 E N -0.428 119.785 120.200 0.021 0.000 2.171 50 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 50 E C 1.222 177.637 176.600 -0.308 0.000 0.997 50 E CA 1.730 58.040 56.400 -0.150 0.000 0.810 50 E CB -0.151 29.407 29.700 -0.236 0.000 0.738 50 E HN 0.744 nan 8.360 nan 0.000 0.467 51 H N -1.843 117.220 119.070 -0.011 0.000 2.654 51 H HA 0.200 4.754 4.556 -0.002 0.000 0.264 51 H C -0.283 175.043 175.328 -0.003 0.000 0.954 51 H CA 0.717 56.711 56.048 -0.089 0.000 1.199 51 H CB 1.050 30.666 29.762 -0.244 0.000 1.446 51 H HN -0.120 nan 8.280 nan 0.000 0.516 52 T N -0.021 114.665 114.554 0.220 0.000 2.833 52 T HA 0.219 4.567 4.350 -0.002 0.000 0.297 52 T C 0.517 175.426 174.700 0.348 0.000 1.015 52 T CA -0.401 61.897 62.100 0.330 0.000 0.963 52 T CB 1.356 70.436 68.868 0.353 0.000 0.955 52 T HN 0.297 nan 8.240 nan 0.000 0.449 53 S N 1.050 116.937 115.700 0.312 0.000 2.578 53 S HA 0.640 5.108 4.470 -0.002 0.000 0.228 53 S C 0.521 175.292 174.600 0.285 0.000 1.022 53 S CA -0.329 58.031 58.200 0.266 0.000 0.967 53 S CB 0.514 63.774 63.200 0.101 0.000 0.914 53 S HN 0.836 nan 8.310 nan 0.000 0.515 54 A N 0.854 123.892 122.820 0.364 0.000 2.549 54 A HA 0.818 5.137 4.320 -0.002 0.000 0.297 54 A C -1.312 176.452 177.584 0.300 0.000 1.061 54 A CA -0.757 51.501 52.037 0.368 0.000 0.690 54 A CB 1.149 20.262 19.000 0.188 0.000 1.287 54 A HN 0.382 nan 8.150 nan 0.000 0.402 55 I N 1.212 121.933 120.570 0.252 0.000 2.545 55 I HA 0.473 4.641 4.170 -0.002 0.000 0.292 55 I C -0.227 175.930 176.117 0.068 0.000 1.040 55 I CA -0.532 60.819 61.300 0.086 0.000 1.068 55 I CB 2.288 40.254 38.000 -0.056 0.000 1.251 55 I HN 0.667 nan 8.210 nan 0.000 0.424 56 K N 5.571 125.987 120.400 0.027 0.000 2.324 56 K HA 0.732 5.050 4.320 -0.002 0.000 0.253 56 K C -1.832 174.754 176.600 -0.022 0.000 0.932 56 K CA -0.518 55.773 56.287 0.008 0.000 0.799 56 K CB 2.336 34.837 32.500 0.002 0.000 1.154 56 K HN 0.410 nan 8.250 nan 0.000 0.425 57 V N 4.769 124.672 119.914 -0.019 0.000 2.444 57 V HA 0.479 4.597 4.120 -0.002 0.000 0.294 57 V C -0.392 175.683 176.094 -0.031 0.000 1.022 57 V CA -0.816 61.467 62.300 -0.027 0.000 0.850 57 V CB 1.553 33.367 31.823 -0.016 0.000 0.992 57 V HN 0.739 nan 8.190 nan 0.000 0.426 58 R N 2.752 123.225 120.500 -0.044 0.000 2.562 58 R HA 0.750 5.089 4.340 -0.002 0.000 0.298 58 R C 0.240 176.518 176.300 -0.036 0.000 0.961 58 R CA 0.109 56.183 56.100 -0.044 0.000 0.881 58 R CB 2.020 32.279 30.300 -0.068 0.000 1.159 58 R HN 1.108 nan 8.270 nan 0.000 0.450 59 G N 2.055 110.840 108.800 -0.025 0.000 2.663 59 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.686 59 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.686 59 G C -1.151 173.747 174.900 -0.003 0.000 1.288 59 G CA -0.867 44.224 45.100 -0.016 0.000 0.836 59 G HN 0.536 nan 8.290 nan 0.000 0.584 60 K N 0.229 120.632 120.400 0.004 0.000 2.349 60 K HA 0.631 4.950 4.320 -0.002 0.000 0.289 60 K C 0.290 176.909 176.600 0.031 0.000 1.064 60 K CA 0.410 56.708 56.287 0.018 0.000 0.947 60 K CB 0.205 32.716 32.500 0.019 0.000 1.007 60 K HN 1.672 nan 8.250 nan 0.000 0.478 61 A N 4.289 127.136 122.820 0.045 0.000 2.574 61 A HA 0.309 4.627 4.320 -0.002 0.000 0.297 61 A C -2.168 175.483 177.584 0.113 0.000 1.062 61 A CA -0.725 51.354 52.037 0.070 0.000 0.686 61 A CB 0.779 19.804 19.000 0.041 0.000 1.285 61 A HN 0.722 nan 8.150 nan 0.000 0.403 62 Y N 1.686 121.988 120.300 0.003 0.000 2.341 62 Y HA 0.692 5.241 4.550 -0.002 0.000 0.340 62 Y C -0.553 175.352 175.900 0.008 0.000 0.997 62 Y CA -0.341 57.763 58.100 0.006 0.000 1.149 62 Y CB 0.775 39.239 38.460 0.007 0.000 1.171 62 Y HN 0.520 nan 8.280 nan 0.000 0.494 63 I N 6.085 126.517 120.570 -0.231 0.000 2.465 63 I HA 0.339 4.507 4.170 -0.002 0.000 0.291 63 I C -0.991 175.008 176.117 -0.196 0.000 1.014 63 I CA -0.766 60.458 61.300 -0.128 0.000 1.093 63 I CB 1.985 39.934 38.000 -0.085 0.000 1.267 63 I HN 0.491 nan 8.210 nan 0.000 0.431 64 Q N 4.438 124.188 119.800 -0.084 0.000 2.312 64 Q HA 0.623 4.962 4.340 -0.002 0.000 0.263 64 Q C -0.425 175.510 176.000 -0.109 0.000 0.995 64 Q CA -0.755 54.998 55.803 -0.084 0.000 0.853 64 Q CB 2.664 31.402 28.738 0.000 0.000 1.300 64 Q HN 0.772 nan 8.270 nan 0.000 0.448 65 T N -2.507 111.962 114.554 -0.142 0.000 2.831 65 T HA 0.343 4.692 4.350 -0.002 0.000 0.287 65 T C 0.754 175.302 174.700 -0.254 0.000 1.070 65 T CA -0.953 61.009 62.100 -0.230 0.000 1.010 65 T CB 1.116 69.861 68.868 -0.206 0.000 1.264 65 T HN 0.780 nan 8.240 nan 0.000 0.532 66 R N -0.130 120.150 120.500 -0.367 0.000 2.249 66 R HA -0.105 4.234 4.340 -0.002 0.000 0.230 66 R C 0.956 177.169 176.300 -0.145 0.000 1.121 66 R CA 1.392 57.323 56.100 -0.281 0.000 0.997 66 R CB -0.756 29.375 30.300 -0.281 0.000 0.867 66 R HN 0.645 nan 8.270 nan 0.000 0.465 67 H N -0.024 119.008 119.070 -0.062 0.000 2.553 67 H HA 0.348 4.903 4.556 -0.001 0.000 0.265 67 H C 1.145 176.445 175.328 -0.048 0.000 0.964 67 H CA 0.663 56.683 56.048 -0.047 0.000 1.156 67 H CB 0.747 30.486 29.762 -0.039 0.000 1.411 67 H HN 0.546 nan 8.280 nan 0.000 0.558 68 G N 0.004 108.819 108.800 0.025 0.000 2.298 68 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.309 68 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.309 68 G C -0.766 174.096 174.900 -0.063 0.000 1.279 68 G CA -0.462 44.632 45.100 -0.010 0.000 1.042 68 G HN 0.346 nan 8.290 nan 0.000 0.480 69 V N -1.501 118.355 119.914 -0.096 0.000 2.607 69 V HA 0.861 4.979 4.120 -0.002 0.000 0.289 69 V C 0.243 176.222 176.094 -0.191 0.000 1.053 69 V CA -0.549 61.620 62.300 -0.219 0.000 0.996 69 V CB 1.326 32.955 31.823 -0.324 0.000 0.995 69 V HN 1.607 nan 8.190 nan 0.000 0.476 70 I N 2.059 122.484 120.570 -0.241 0.000 2.802 70 I HA 0.589 4.758 4.170 -0.002 0.000 0.298 70 I C -0.648 175.353 176.117 -0.193 0.000 1.176 70 I CA -0.364 60.842 61.300 -0.157 0.000 1.025 70 I CB 2.386 40.338 38.000 -0.080 0.000 1.243 70 I HN 0.910 nan 8.210 nan 0.000 0.424 71 E N 3.819 123.951 120.200 -0.114 0.000 2.191 71 E HA 0.487 4.835 4.350 -0.002 0.000 0.263 71 E C -0.985 175.600 176.600 -0.024 0.000 0.881 71 E CA -0.631 55.731 56.400 -0.063 0.000 0.757 71 E CB 1.481 31.175 29.700 -0.010 0.000 1.147 71 E HN 0.651 nan 8.360 nan 0.000 0.414 72 S N 3.200 118.893 115.700 -0.012 0.000 2.584 72 S HA 0.304 4.772 4.470 -0.002 0.000 0.273 72 S C -0.150 174.454 174.600 0.006 0.000 1.311 72 S CA -0.796 57.402 58.200 -0.004 0.000 1.034 72 S CB 1.254 64.451 63.200 -0.005 0.000 0.939 72 S HN 0.391 nan 8.310 nan 0.000 0.513 73 E N 1.077 121.279 120.200 0.002 0.000 2.238 73 E HA 0.498 4.846 4.350 -0.002 0.000 0.267 73 E C 0.343 176.943 176.600 -0.001 0.000 0.887 73 E CA -1.084 55.319 56.400 0.005 0.000 0.769 73 E CB 1.642 31.345 29.700 0.005 0.000 1.187 73 E HN 0.752 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.799 108.800 -0.001 0.000 5.446 74 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 74 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 74 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925