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 1wap_1_E DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.449 176.300 0.248 0.000 2.045 8 D CA 0.000 54.076 54.000 0.127 0.000 0.868 8 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 9 F N -0.852 119.135 119.950 0.063 0.000 2.664 9 F HA 0.776 5.301 4.527 -0.003 0.000 0.317 9 F C -0.986 174.778 175.800 -0.060 0.000 1.108 9 F CA -1.047 56.928 58.000 -0.042 0.000 0.957 9 F CB 0.847 39.816 39.000 -0.051 0.000 1.365 9 F HN 0.116 nan 8.300 nan 0.000 0.475 10 V N -0.192 119.806 119.914 0.139 0.000 2.680 10 V HA 0.865 4.983 4.120 -0.004 0.000 0.309 10 V C -1.175 175.023 176.094 0.173 0.000 1.052 10 V CA -1.043 61.297 62.300 0.066 0.000 0.908 10 V CB 1.253 33.055 31.823 -0.034 0.000 1.001 10 V HN 0.855 nan 8.190 nan 0.000 0.431 11 V N 5.451 125.448 119.914 0.138 0.000 2.394 11 V HA 0.569 4.686 4.120 -0.004 0.000 0.282 11 V C -0.139 175.978 176.094 0.038 0.000 1.031 11 V CA -0.204 62.157 62.300 0.103 0.000 0.881 11 V CB 1.083 32.979 31.823 0.121 0.000 0.982 11 V HN 0.809 nan 8.190 nan 0.000 0.451 12 I N 4.814 125.394 120.570 0.015 0.000 2.447 12 I HA 0.490 4.657 4.170 -0.004 0.000 0.287 12 I C -0.273 175.841 176.117 -0.004 0.000 1.023 12 I CA -0.478 60.822 61.300 -0.000 0.000 1.083 12 I CB 1.846 39.837 38.000 -0.015 0.000 1.245 12 I HN 0.501 nan 8.210 nan 0.000 0.434 13 K N 5.535 125.933 120.400 -0.002 0.000 2.307 13 K HA 0.748 5.065 4.320 -0.004 0.000 0.263 13 K C -0.532 176.064 176.600 -0.007 0.000 0.973 13 K CA -0.556 55.729 56.287 -0.005 0.000 0.846 13 K CB 1.606 34.105 32.500 -0.001 0.000 1.100 13 K HN 0.741 nan 8.250 nan 0.000 0.438 14 A N 3.823 126.636 122.820 -0.011 0.000 2.454 14 A HA 0.175 4.493 4.320 -0.004 0.000 0.260 14 A C 0.716 178.295 177.584 -0.008 0.000 1.106 14 A CA -0.406 51.624 52.037 -0.012 0.000 0.780 14 A CB 0.651 19.642 19.000 -0.015 0.000 1.044 14 A HN 0.641 nan 8.150 nan 0.000 0.498 15 V N 2.471 122.380 119.914 -0.007 0.000 3.125 15 V HA 0.083 4.201 4.120 -0.004 0.000 0.249 15 V C 0.912 177.003 176.094 -0.005 0.000 1.113 15 V CA 1.393 63.690 62.300 -0.005 0.000 1.106 15 V CB -0.444 31.377 31.823 -0.003 0.000 0.768 15 V HN 0.917 nan 8.190 nan 0.000 0.468 16 E N -0.911 119.285 120.200 -0.007 0.000 2.410 16 E HA 0.335 4.683 4.350 -0.004 0.000 0.269 16 E C -1.311 175.283 176.600 -0.010 0.000 0.937 16 E CA -0.894 55.501 56.400 -0.007 0.000 0.793 16 E CB 1.458 31.155 29.700 -0.006 0.000 1.314 16 E HN 0.076 nan 8.360 nan 0.000 0.447 17 D N -0.219 120.176 120.400 -0.009 0.000 2.357 17 D HA 0.245 4.882 4.640 -0.004 0.000 0.242 17 D C 0.608 176.900 176.300 -0.014 0.000 1.153 17 D CA 1.031 55.024 54.000 -0.011 0.000 0.918 17 D CB 0.801 41.595 40.800 -0.010 0.000 1.181 17 D HN 0.685 nan 8.370 nan 0.000 0.435 18 G N 0.193 108.983 108.800 -0.017 0.000 2.323 18 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.292 18 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.292 18 G C 0.295 175.178 174.900 -0.028 0.000 1.040 18 G CA 0.118 45.205 45.100 -0.022 0.000 0.942 18 G HN 0.396 nan 8.290 nan 0.000 0.506 19 V N -0.072 119.824 119.914 -0.029 0.000 2.811 19 V HA 0.315 4.432 4.120 -0.004 0.000 0.302 19 V C 0.697 176.759 176.094 -0.053 0.000 1.063 19 V CA 0.079 62.357 62.300 -0.037 0.000 1.088 19 V CB 1.327 33.132 31.823 -0.031 0.000 0.982 19 V HN 0.525 nan 8.190 nan 0.000 0.485 20 N N 2.048 120.706 118.700 -0.070 0.000 2.354 20 N HA 0.553 5.291 4.740 -0.004 0.000 0.287 20 N C -1.228 174.208 175.510 -0.123 0.000 1.016 20 N CA -0.455 52.533 53.050 -0.105 0.000 0.871 20 N CB 2.145 40.556 38.487 -0.126 0.000 1.299 20 N HN 0.391 nan 8.380 nan 0.000 0.482 21 V N 3.624 123.461 119.914 -0.129 0.000 2.328 21 V HA 0.450 4.568 4.120 -0.004 0.000 0.278 21 V C -0.222 175.759 176.094 -0.187 0.000 1.021 21 V CA -0.531 61.689 62.300 -0.132 0.000 0.838 21 V CB 0.374 32.147 31.823 -0.083 0.000 0.999 21 V HN 0.578 nan 8.190 nan 0.000 0.447 22 I N 4.043 124.456 120.570 -0.261 0.000 2.378 22 I HA 0.597 4.765 4.170 -0.004 0.000 0.291 22 I C 0.854 176.769 176.117 -0.336 0.000 0.992 22 I CA -0.334 60.727 61.300 -0.398 0.000 1.154 22 I CB 1.842 39.416 38.000 -0.711 0.000 1.315 22 I HN 0.661 nan 8.210 nan 0.000 0.448 23 G N 6.466 115.055 108.800 -0.352 0.000 2.356 23 G HA2 0.615 4.572 3.960 -0.004 0.000 0.298 23 G HA3 0.615 4.572 3.960 -0.004 0.000 0.298 23 G C -0.905 173.798 174.900 -0.329 0.000 1.145 23 G CA -0.364 44.533 45.100 -0.337 0.000 0.850 23 G HN 0.265 nan 8.290 nan 0.000 0.487 24 L N 1.604 122.835 121.223 0.014 0.000 2.322 24 L HA 0.417 4.754 4.340 -0.004 0.000 0.279 24 L C 1.201 178.268 176.870 0.328 0.000 1.036 24 L CA -0.588 54.378 54.840 0.210 0.000 0.807 24 L CB 1.746 43.944 42.059 0.232 0.000 1.226 24 L HN 0.681 nan 8.230 nan 0.000 0.433 25 T N 0.256 115.023 114.554 0.355 0.000 2.888 25 T HA 0.205 4.553 4.350 -0.004 0.000 0.301 25 T C 0.359 175.178 174.700 0.198 0.000 1.001 25 T CA -0.608 61.679 62.100 0.312 0.000 1.147 25 T CB 0.315 69.324 68.868 0.234 0.000 0.931 25 T HN 0.565 nan 8.240 nan 0.000 0.541 26 R N 1.876 122.472 120.500 0.161 0.000 2.491 26 R HA 0.510 4.847 4.340 -0.004 0.000 0.283 26 R C 0.693 177.029 176.300 0.060 0.000 1.072 26 R CA 0.856 57.011 56.100 0.091 0.000 1.048 26 R CB -0.358 29.972 30.300 0.051 0.000 0.983 26 R HN 1.158 nan 8.270 nan 0.000 0.450 27 G N 1.013 109.840 108.800 0.045 0.000 2.325 27 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.285 27 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.285 27 G C 0.454 175.373 174.900 0.032 0.000 1.303 27 G CA -0.130 44.988 45.100 0.030 0.000 0.970 27 G HN 0.577 nan 8.290 nan 0.000 0.490 28 T N -1.979 112.590 114.554 0.025 0.000 2.788 28 T HA 0.055 4.402 4.350 -0.004 0.000 0.268 28 T C 0.705 175.421 174.700 0.027 0.000 1.044 28 T CA 2.212 64.325 62.100 0.022 0.000 1.139 28 T CB -0.279 68.599 68.868 0.016 0.000 0.867 28 T HN 0.473 nan 8.240 nan 0.000 0.454 29 D N 0.933 121.354 120.400 0.035 0.000 2.225 29 D HA 0.499 5.137 4.640 -0.004 0.000 0.249 29 D C -0.792 175.543 176.300 0.058 0.000 1.052 29 D CA -0.004 54.020 54.000 0.039 0.000 0.909 29 D CB 1.430 42.254 40.800 0.039 0.000 1.186 29 D HN 0.129 nan 8.370 nan 0.000 0.431 30 T N 2.399 116.986 114.554 0.053 0.000 2.934 30 T HA 0.439 4.787 4.350 -0.004 0.000 0.328 30 T C -0.591 174.145 174.700 0.060 0.000 1.068 30 T CA -0.956 61.191 62.100 0.079 0.000 1.018 30 T CB 0.405 69.317 68.868 0.073 0.000 1.009 30 T HN 0.373 nan 8.240 nan 0.000 0.471 31 K N 1.183 121.647 120.400 0.106 0.000 2.512 31 K HA 0.666 4.983 4.320 -0.004 0.000 0.263 31 K C -1.302 175.444 176.600 0.243 0.000 0.966 31 K CA -1.078 55.244 56.287 0.059 0.000 0.851 31 K CB 1.238 33.751 32.500 0.021 0.000 1.395 31 K HN 0.072 nan 8.250 nan 0.000 0.440 32 F N 3.019 122.988 119.950 0.030 0.000 2.541 32 F HA 0.117 4.641 4.527 -0.004 0.000 0.378 32 F C 1.442 177.262 175.800 0.033 0.000 1.068 32 F CA -0.298 57.693 58.000 -0.016 0.000 1.199 32 F CB -0.092 38.884 39.000 -0.039 0.000 1.091 32 F HN 0.812 nan 8.300 nan 0.000 0.555 33 H N -0.462 118.754 119.070 0.243 0.000 2.639 33 H HA 0.242 4.795 4.556 -0.004 0.000 0.267 33 H C -0.242 175.206 175.328 0.200 0.000 0.958 33 H CA 0.312 56.467 56.048 0.177 0.000 1.221 33 H CB 0.181 30.030 29.762 0.144 0.000 1.446 33 H HN 0.594 nan 8.280 nan 0.000 0.512 34 H N -0.486 118.464 119.070 -0.199 0.000 3.123 34 H HA 0.464 5.018 4.556 -0.004 0.000 0.346 34 H C -1.701 173.524 175.328 -0.171 0.000 1.138 34 H CA -0.673 55.321 56.048 -0.090 0.000 1.273 34 H CB 1.919 31.693 29.762 0.019 0.000 1.926 34 H HN 0.160 nan 8.280 nan 0.000 0.524 35 S N 3.401 118.694 115.700 -0.677 0.000 2.566 35 S HA 0.297 4.764 4.470 -0.004 0.000 0.324 35 S C -0.946 173.253 174.600 -0.669 0.000 1.081 35 S CA -0.682 57.193 58.200 -0.541 0.000 1.105 35 S CB 0.691 63.708 63.200 -0.307 0.000 0.981 35 S HN 0.629 nan 8.310 nan 0.000 0.464 36 E N 3.748 123.706 120.200 -0.402 0.000 2.115 36 E HA 0.263 4.611 4.350 -0.004 0.000 0.282 36 E C -0.460 176.074 176.600 -0.110 0.000 0.987 36 E CA -0.389 55.916 56.400 -0.159 0.000 0.797 36 E CB 0.706 30.449 29.700 0.071 0.000 1.086 36 E HN 0.533 nan 8.360 nan 0.000 0.397 37 K N 5.199 125.548 120.400 -0.085 0.000 2.297 37 K HA 0.242 4.560 4.320 -0.004 0.000 0.286 37 K C -0.811 175.768 176.600 -0.035 0.000 1.053 37 K CA -0.373 55.877 56.287 -0.061 0.000 0.940 37 K CB 0.471 32.939 32.500 -0.052 0.000 1.019 37 K HN 0.600 nan 8.250 nan 0.000 0.475 38 L N 4.409 125.611 121.223 -0.035 0.000 2.313 38 L HA 0.294 4.632 4.340 -0.004 0.000 0.283 38 L C -0.399 176.459 176.870 -0.021 0.000 1.013 38 L CA -0.854 53.971 54.840 -0.024 0.000 0.816 38 L CB 1.696 43.739 42.059 -0.026 0.000 1.236 38 L HN 0.728 nan 8.230 nan 0.000 0.419 39 D N 2.566 122.957 120.400 -0.016 0.000 2.388 39 D HA 0.135 4.773 4.640 -0.004 0.000 0.254 39 D C -0.094 176.199 176.300 -0.012 0.000 1.111 39 D CA -0.498 53.494 54.000 -0.013 0.000 0.993 39 D CB 1.193 41.986 40.800 -0.011 0.000 1.118 39 D HN 0.255 nan 8.370 nan 0.000 0.502 40 K N 0.069 120.463 120.400 -0.010 0.000 2.466 40 K HA 0.121 4.438 4.320 -0.004 0.000 0.278 40 K C 0.903 177.498 176.600 -0.008 0.000 1.048 40 K CA 0.975 57.257 56.287 -0.009 0.000 1.088 40 K CB -0.201 32.294 32.500 -0.007 0.000 0.884 40 K HN 0.625 nan 8.250 nan 0.000 0.478 41 G N 3.031 111.827 108.800 -0.008 0.000 2.258 41 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.233 41 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.233 41 G C -0.217 174.678 174.900 -0.008 0.000 1.006 41 G CA 0.147 45.242 45.100 -0.007 0.000 0.620 41 G HN 0.678 nan 8.290 nan 0.000 0.511 42 E N -0.061 120.133 120.200 -0.010 0.000 2.374 42 E HA 0.524 4.872 4.350 -0.004 0.000 0.260 42 E C -0.239 176.354 176.600 -0.012 0.000 1.101 42 E CA -0.149 56.244 56.400 -0.012 0.000 0.907 42 E CB 1.970 31.663 29.700 -0.012 0.000 1.014 42 E HN 0.176 nan 8.360 nan 0.000 0.427 43 V N 2.849 122.754 119.914 -0.014 0.000 2.735 43 V HA 0.454 4.572 4.120 -0.004 0.000 0.310 43 V C -0.464 175.617 176.094 -0.021 0.000 1.061 43 V CA -0.761 61.530 62.300 -0.015 0.000 0.913 43 V CB 1.864 33.679 31.823 -0.013 0.000 1.005 43 V HN 0.558 nan 8.190 nan 0.000 0.428 44 I N 4.385 124.943 120.570 -0.021 0.000 2.545 44 I HA 0.623 4.790 4.170 -0.004 0.000 0.292 44 I C -1.476 174.622 176.117 -0.031 0.000 1.040 44 I CA -0.827 60.455 61.300 -0.029 0.000 1.068 44 I CB 1.876 39.861 38.000 -0.026 0.000 1.251 44 I HN 0.555 nan 8.210 nan 0.000 0.424 45 I N 7.816 128.351 120.570 -0.058 0.000 2.354 45 I HA 0.578 4.746 4.170 -0.004 0.000 0.286 45 I C -0.095 175.973 176.117 -0.081 0.000 1.007 45 I CA -0.018 61.238 61.300 -0.073 0.000 1.167 45 I CB 1.557 39.439 38.000 -0.195 0.000 1.320 45 I HN 0.536 nan 8.210 nan 0.000 0.458 46 A N 6.058 128.858 122.820 -0.033 0.000 2.343 46 A HA 0.718 5.036 4.320 -0.004 0.000 0.316 46 A C -0.442 177.100 177.584 -0.070 0.000 1.104 46 A CA -0.616 51.380 52.037 -0.070 0.000 0.768 46 A CB 0.941 19.880 19.000 -0.101 0.000 1.213 46 A HN 0.659 nan 8.150 nan 0.000 0.456 47 Q N 0.473 120.240 119.800 -0.055 0.000 2.256 47 Q HA 0.486 4.824 4.340 -0.004 0.000 0.232 47 Q C -1.207 174.688 176.000 -0.174 0.000 0.965 47 Q CA -0.224 55.570 55.803 -0.015 0.000 0.908 47 Q CB 1.024 29.802 28.738 0.065 0.000 1.209 47 Q HN 0.666 nan 8.270 nan 0.000 0.489 48 F N 0.576 120.581 119.950 0.093 0.000 2.384 48 F HA 0.307 4.833 4.527 -0.001 0.000 0.338 48 F C 0.904 176.745 175.800 0.068 0.000 1.103 48 F CA 0.025 58.069 58.000 0.075 0.000 1.157 48 F CB 1.314 40.346 39.000 0.054 0.000 1.167 48 F HN 0.499 nan 8.300 nan 0.000 0.529 49 T N -1.494 113.207 114.554 0.246 0.000 2.681 49 T HA 0.337 4.685 4.350 -0.004 0.000 0.296 49 T C 0.528 175.285 174.700 0.095 0.000 1.157 49 T CA -0.791 61.397 62.100 0.146 0.000 1.025 49 T CB 1.256 70.203 68.868 0.133 0.000 1.441 49 T HN 0.367 nan 8.240 nan 0.000 0.504 50 E N 0.107 120.316 120.200 0.014 0.000 2.118 50 E HA -0.095 4.253 4.350 -0.004 0.000 0.195 50 E C 1.450 177.874 176.600 -0.293 0.000 0.992 50 E CA 1.902 58.206 56.400 -0.160 0.000 0.804 50 E CB -0.438 29.100 29.700 -0.271 0.000 0.741 50 E HN 0.772 nan 8.360 nan 0.000 0.458 51 H N -1.586 117.488 119.070 0.006 0.000 2.595 51 H HA 0.259 4.814 4.556 -0.003 0.000 0.265 51 H C -0.223 175.135 175.328 0.049 0.000 0.953 51 H CA 0.737 56.755 56.048 -0.050 0.000 1.197 51 H CB 0.847 30.483 29.762 -0.210 0.000 1.438 51 H HN -0.119 nan 8.280 nan 0.000 0.531 52 T N 0.049 114.748 114.554 0.242 0.000 2.833 52 T HA 0.208 4.556 4.350 -0.004 0.000 0.297 52 T C 0.452 175.370 174.700 0.363 0.000 1.015 52 T CA -0.452 61.855 62.100 0.344 0.000 0.963 52 T CB 1.269 70.333 68.868 0.328 0.000 0.955 52 T HN 0.292 nan 8.240 nan 0.000 0.449 53 S N 0.992 116.891 115.700 0.331 0.000 2.603 53 S HA 0.663 5.131 4.470 -0.004 0.000 0.232 53 S C 0.453 175.239 174.600 0.310 0.000 1.016 53 S CA -0.361 58.012 58.200 0.289 0.000 0.976 53 S CB 0.514 63.785 63.200 0.118 0.000 0.921 53 S HN 0.854 nan 8.310 nan 0.000 0.516 54 A N 0.824 123.888 122.820 0.406 0.000 2.574 54 A HA 0.785 5.102 4.320 -0.004 0.000 0.297 54 A C -1.469 176.279 177.584 0.274 0.000 1.062 54 A CA -0.719 51.557 52.037 0.397 0.000 0.686 54 A CB 1.043 20.170 19.000 0.212 0.000 1.285 54 A HN 0.370 nan 8.150 nan 0.000 0.403 55 I N 1.183 121.883 120.570 0.217 0.000 2.498 55 I HA 0.437 4.605 4.170 -0.004 0.000 0.290 55 I C -0.193 175.924 176.117 -0.000 0.000 1.032 55 I CA -0.465 60.846 61.300 0.018 0.000 1.073 55 I CB 2.280 40.222 38.000 -0.098 0.000 1.251 55 I HN 0.689 nan 8.210 nan 0.000 0.426 56 K N 5.168 125.511 120.400 -0.094 0.000 2.221 56 K HA 0.742 5.059 4.320 -0.004 0.000 0.258 56 K C -1.486 175.039 176.600 -0.125 0.000 0.944 56 K CA -0.567 55.659 56.287 -0.102 0.000 0.823 56 K CB 1.908 34.301 32.500 -0.178 0.000 1.113 56 K HN 0.372 nan 8.250 nan 0.000 0.431 57 V N 4.726 124.596 119.914 -0.073 0.000 2.448 57 V HA 0.493 4.610 4.120 -0.004 0.000 0.295 57 V C -0.534 175.528 176.094 -0.053 0.000 1.025 57 V CA -0.836 61.423 62.300 -0.067 0.000 0.859 57 V CB 1.478 33.277 31.823 -0.040 0.000 0.988 57 V HN 0.774 nan 8.190 nan 0.000 0.431 58 R N 2.805 123.268 120.500 -0.062 0.000 2.599 58 R HA 0.816 5.153 4.340 -0.004 0.000 0.295 58 R C 0.183 176.464 176.300 -0.033 0.000 0.963 58 R CA -0.199 55.877 56.100 -0.040 0.000 0.883 58 R CB 2.175 32.451 30.300 -0.040 0.000 1.171 58 R HN 1.129 nan 8.270 nan 0.000 0.450 59 G N 1.642 110.430 108.800 -0.020 0.000 2.462 59 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.685 59 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.685 59 G C -1.371 173.521 174.900 -0.013 0.000 1.295 59 G CA -0.965 44.126 45.100 -0.017 0.000 0.941 59 G HN 0.512 nan 8.290 nan 0.000 0.554 60 E N 0.133 120.327 120.200 -0.010 0.000 2.129 60 E HA 0.657 5.005 4.350 -0.004 0.000 0.283 60 E C 0.351 176.947 176.600 -0.008 0.000 1.080 60 E CA 0.903 57.299 56.400 -0.007 0.000 0.867 60 E CB 0.551 30.248 29.700 -0.005 0.000 1.056 60 E HN 1.626 nan 8.360 nan 0.000 0.404 61 A N 3.697 126.513 122.820 -0.006 0.000 2.606 61 A HA 0.600 4.918 4.320 -0.004 0.000 0.293 61 A C -1.973 175.610 177.584 -0.002 0.000 1.082 61 A CA -0.831 51.203 52.037 -0.006 0.000 0.685 61 A CB 1.089 20.082 19.000 -0.012 0.000 1.284 61 A HN 0.508 nan 8.150 nan 0.000 0.408 62 L N 1.202 122.425 121.223 -0.000 0.000 2.309 62 L HA 0.807 5.144 4.340 -0.004 0.000 0.282 62 L C -1.034 175.840 176.870 0.006 0.000 1.036 62 L CA -0.452 54.391 54.840 0.004 0.000 0.806 62 L CB 0.753 42.815 42.059 0.005 0.000 1.220 62 L HN 0.532 nan 8.230 nan 0.000 0.429 63 I N 4.456 125.031 120.570 0.009 0.000 2.465 63 I HA 0.431 4.599 4.170 -0.004 0.000 0.291 63 I C -0.570 175.554 176.117 0.011 0.000 1.014 63 I CA -0.430 60.876 61.300 0.010 0.000 1.093 63 I CB 1.765 39.771 38.000 0.011 0.000 1.267 63 I HN 0.570 nan 8.210 nan 0.000 0.431 64 Q N 4.705 124.511 119.800 0.010 0.000 2.333 64 Q HA 0.668 5.005 4.340 -0.004 0.000 0.267 64 Q C -0.481 175.495 176.000 -0.039 0.000 1.012 64 Q CA -0.820 54.983 55.803 -0.001 0.000 0.824 64 Q CB 2.749 31.494 28.738 0.013 0.000 1.290 64 Q HN 0.783 nan 8.270 nan 0.000 0.449 65 T N -2.545 111.958 114.554 -0.086 0.000 2.716 65 T HA 0.622 4.969 4.350 -0.004 0.000 0.286 65 T C 0.739 175.278 174.700 -0.268 0.000 1.052 65 T CA -0.156 61.816 62.100 -0.213 0.000 1.024 65 T CB 0.911 69.637 68.868 -0.237 0.000 1.349 65 T HN 0.466 nan 8.240 nan 0.000 0.525 66 A N -0.259 122.276 122.820 -0.476 0.000 1.978 66 A HA 0.023 4.340 4.320 -0.004 0.000 0.220 66 A C 1.578 179.059 177.584 -0.171 0.000 1.170 66 A CA 1.361 53.155 52.037 -0.404 0.000 0.636 66 A CB -1.213 17.429 19.000 -0.598 0.000 0.810 66 A HN 0.806 nan 8.150 nan 0.000 0.448 67 Y N -0.763 119.517 120.300 -0.034 0.000 2.466 67 Y HA 0.424 4.972 4.550 -0.003 0.000 0.272 67 Y C 1.513 177.406 175.900 -0.013 0.000 1.169 67 Y CA -0.262 57.826 58.100 -0.021 0.000 1.285 67 Y CB -0.777 37.674 38.460 -0.016 0.000 1.078 67 Y HN 0.489 nan 8.280 nan 0.000 0.523 68 G N -0.062 108.790 108.800 0.085 0.000 2.298 68 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.309 68 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.309 68 G C -1.210 173.708 174.900 0.031 0.000 1.279 68 G CA -1.103 44.030 45.100 0.055 0.000 1.042 68 G HN 0.056 nan 8.290 nan 0.000 0.480 69 E N -0.845 119.373 120.200 0.031 0.000 2.221 69 E HA 0.723 5.071 4.350 -0.004 0.000 0.268 69 E C -0.478 176.139 176.600 0.028 0.000 0.933 69 E CA -0.796 55.617 56.400 0.023 0.000 0.809 69 E CB 2.097 31.808 29.700 0.018 0.000 1.190 69 E HN 0.598 nan 8.360 nan 0.000 0.406 70 M N 2.031 121.645 119.600 0.024 0.000 2.371 70 M HA 0.287 4.764 4.480 -0.004 0.000 0.287 70 M C -1.982 174.328 176.300 0.017 0.000 1.149 70 M CA -0.441 54.873 55.300 0.024 0.000 0.929 70 M CB 1.960 34.580 32.600 0.032 0.000 1.683 70 M HN 0.252 nan 8.290 nan 0.000 0.470 71 K N 2.423 122.832 120.400 0.014 0.000 2.274 71 K HA 0.718 5.035 4.320 -0.004 0.000 0.262 71 K C -0.960 175.646 176.600 0.009 0.000 0.961 71 K CA -0.441 55.852 56.287 0.010 0.000 0.833 71 K CB 1.126 33.631 32.500 0.008 0.000 1.102 71 K HN 0.849 nan 8.250 nan 0.000 0.436 72 S N 2.762 118.465 115.700 0.005 0.000 2.610 72 S HA 0.349 4.817 4.470 -0.004 0.000 0.273 72 S C -0.454 174.146 174.600 0.001 0.000 1.274 72 S CA -0.703 57.499 58.200 0.003 0.000 1.023 72 S CB 1.437 64.635 63.200 -0.002 0.000 0.962 72 S HN 0.658 nan 8.310 nan 0.000 0.523 73 E N 0.478 120.679 120.200 0.002 0.000 2.266 73 E HA 0.350 4.698 4.350 -0.004 0.000 0.268 73 E C -0.544 176.056 176.600 0.000 0.000 0.879 73 E CA -0.901 55.500 56.400 0.001 0.000 0.762 73 E CB 1.924 31.626 29.700 0.004 0.000 1.199 73 E HN 0.650 nan 8.360 nan 0.000 0.422 74 K N 0.000 120.399 120.400 -0.001 0.000 2.780 74 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 74 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543