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 2z0a_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPNTVSSFQV DCFLWHVRKR LADQELGDAP FLDRLRRDQK SLRGRGNTLG DATA SEQUENCE LDIETATRAG KQIVERILEE E 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 2 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.305 176.300 0.008 0.000 0.000 2 D CA 0.000 54.002 54.000 0.003 0.000 0.000 2 D CB 0.000 40.803 40.800 0.005 0.000 0.000 3 P HA -0.094 nan 4.420 nan 0.000 0.219 3 P C 0.824 178.140 177.300 0.026 0.000 1.146 3 P CA 0.666 63.777 63.100 0.017 0.000 0.808 3 P CB 0.441 32.149 31.700 0.014 0.000 0.779 4 N N -0.640 118.075 118.700 0.025 0.000 2.309 4 N HA -0.075 4.660 4.740 -0.007 0.000 0.182 4 N C 1.684 177.222 175.510 0.046 0.000 1.018 4 N CA 1.237 54.307 53.050 0.033 0.000 0.876 4 N CB -1.093 37.410 38.487 0.028 0.000 0.972 4 N HN 0.162 nan 8.380 nan 0.000 0.434 5 T N 0.348 114.925 114.554 0.038 0.000 2.746 5 T HA -0.044 4.302 4.350 -0.007 0.000 0.267 5 T C 2.093 176.842 174.700 0.082 0.000 1.039 5 T CA 0.842 62.969 62.100 0.045 0.000 1.142 5 T CB -0.206 68.669 68.868 0.011 0.000 0.866 5 T HN -0.022 nan 8.240 nan 0.000 0.444 6 V N 2.303 122.259 119.914 0.071 0.000 2.270 6 V HA -0.183 3.932 4.120 -0.007 0.000 0.245 6 V C 2.831 179.010 176.094 0.143 0.000 1.043 6 V CA 2.034 64.402 62.300 0.113 0.000 1.014 6 V CB -1.079 30.787 31.823 0.071 0.000 0.645 6 V HN 0.639 nan 8.190 nan 0.000 0.447 7 S N 0.060 115.814 115.700 0.090 0.000 2.370 7 S HA -0.230 4.236 4.470 -0.007 0.000 0.226 7 S C 2.059 176.712 174.600 0.088 0.000 1.033 7 S CA 1.813 60.057 58.200 0.073 0.000 1.011 7 S CB -0.737 62.491 63.200 0.047 0.000 0.852 7 S HN 0.499 nan 8.310 nan 0.000 0.457 8 S N 1.385 117.146 115.700 0.102 0.000 2.368 8 S HA 0.002 4.468 4.470 -0.007 0.000 0.225 8 S C 1.402 176.090 174.600 0.147 0.000 1.030 8 S CA 1.315 59.580 58.200 0.108 0.000 0.999 8 S CB -0.634 62.624 63.200 0.098 0.000 0.844 8 S HN 0.583 nan 8.310 nan 0.000 0.459 9 F N 2.374 122.341 119.950 0.028 0.000 2.134 9 F HA -0.135 4.388 4.527 -0.007 0.000 0.299 9 F C 2.325 178.151 175.800 0.044 0.000 1.097 9 F CA 1.487 59.503 58.000 0.026 0.000 1.264 9 F CB -0.653 38.353 39.000 0.009 0.000 1.001 9 F HN 0.179 nan 8.300 nan 0.000 0.479 10 Q N -0.333 119.457 119.800 -0.016 0.000 2.050 10 Q HA -0.179 4.157 4.340 -0.007 0.000 0.202 10 Q C 2.328 178.300 176.000 -0.046 0.000 0.980 10 Q CA 2.104 57.849 55.803 -0.096 0.000 0.840 10 Q CB -0.595 28.148 28.738 0.009 0.000 0.898 10 Q HN 0.339 nan 8.270 nan 0.000 0.424 11 V N 1.527 121.456 119.914 0.024 0.000 2.295 11 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 11 V C 1.602 177.754 176.094 0.097 0.000 1.049 11 V CA 1.974 64.329 62.300 0.090 0.000 1.024 11 V CB -0.503 31.370 31.823 0.084 0.000 0.648 11 V HN 0.345 nan 8.190 nan 0.000 0.447 12 D N -0.637 119.782 120.400 0.032 0.000 2.144 12 D HA -0.154 4.481 4.640 -0.007 0.000 0.199 12 D C 2.182 178.488 176.300 0.010 0.000 0.984 12 D CA 1.606 55.625 54.000 0.031 0.000 0.834 12 D CB -0.385 40.436 40.800 0.035 0.000 0.955 12 D HN 0.459 nan 8.370 nan 0.000 0.465 13 C N 0.299 119.513 119.300 -0.144 0.000 2.432 13 C HA -0.146 4.310 4.460 -0.007 0.000 0.277 13 C C 2.506 177.574 174.990 0.131 0.000 1.249 13 C CA 0.081 59.021 59.018 -0.130 0.000 1.725 13 C CB -1.205 26.304 27.740 -0.385 0.000 2.028 13 C HN 0.284 nan 8.230 nan 0.000 0.477 14 F N 1.442 121.395 119.950 0.005 0.000 2.102 14 F HA -0.078 4.445 4.527 -0.006 0.000 0.298 14 F C 2.106 177.998 175.800 0.153 0.000 1.105 14 F CA 1.514 59.567 58.000 0.088 0.000 1.239 14 F CB -0.556 38.467 39.000 0.039 0.000 0.991 14 F HN 0.115 nan 8.300 nan 0.000 0.474 15 L N -1.462 119.780 121.223 0.031 0.000 2.131 15 L HA -0.226 4.109 4.340 -0.007 0.000 0.210 15 L C 2.321 179.153 176.870 -0.063 0.000 1.092 15 L CA 1.561 56.353 54.840 -0.079 0.000 0.759 15 L CB -1.037 41.042 42.059 0.033 0.000 0.903 15 L HN 0.414 nan 8.230 nan 0.000 0.435 16 W N 0.750 121.982 121.300 -0.114 0.000 2.358 16 W HA -0.278 4.379 4.660 -0.005 0.000 0.303 16 W C 2.795 179.251 176.519 -0.107 0.000 1.208 16 W CA 2.096 59.377 57.345 -0.106 0.000 1.274 16 W CB -0.188 29.225 29.460 -0.078 0.000 1.138 16 W HN 0.249 nan 8.180 nan 0.000 0.515 17 H N -0.630 118.488 119.070 0.080 0.000 2.387 17 H HA -0.170 4.382 4.556 -0.006 0.000 0.299 17 H C 1.957 177.101 175.328 -0.307 0.000 1.090 17 H CA 2.868 58.878 56.048 -0.064 0.000 1.332 17 H CB -0.519 29.249 29.762 0.010 0.000 1.386 17 H HN 0.025 nan 8.280 nan 0.000 0.516 18 V N 0.821 120.412 119.914 -0.538 0.000 2.343 18 V HA -0.241 3.875 4.120 -0.007 0.000 0.247 18 V C 2.513 178.385 176.094 -0.370 0.000 1.051 18 V CA 2.271 64.263 62.300 -0.513 0.000 1.036 18 V CB -0.464 31.090 31.823 -0.448 0.000 0.654 18 V HN 0.405 nan 8.190 nan 0.000 0.451 19 R N 0.121 120.417 120.500 -0.341 0.000 2.096 19 R HA -0.182 4.153 4.340 -0.007 0.000 0.235 19 R C 2.363 178.467 176.300 -0.327 0.000 1.127 19 R CA 1.497 57.461 56.100 -0.227 0.000 0.968 19 R CB -0.347 29.706 30.300 -0.411 0.000 0.861 19 R HN 0.326 nan 8.270 nan 0.000 0.440 20 K N 0.844 120.847 120.400 -0.662 0.000 2.057 20 K HA -0.074 4.241 4.320 -0.007 0.000 0.207 20 K C 1.943 178.329 176.600 -0.357 0.000 1.049 20 K CA 1.372 57.283 56.287 -0.627 0.000 0.931 20 K CB -0.004 31.984 32.500 -0.853 0.000 0.714 20 K HN -0.062 nan 8.250 nan 0.000 0.440 21 R N 0.278 120.534 120.500 -0.407 0.000 2.091 21 R HA -0.106 4.230 4.340 -0.007 0.000 0.238 21 R C 2.332 178.517 176.300 -0.191 0.000 1.136 21 R CA 1.613 57.534 56.100 -0.299 0.000 0.959 21 R CB -0.726 29.354 30.300 -0.366 0.000 0.856 21 R HN 0.293 nan 8.270 nan 0.000 0.437 22 L N -0.120 120.998 121.223 -0.175 0.000 2.093 22 L HA -0.089 4.246 4.340 -0.007 0.000 0.208 22 L C 2.652 179.443 176.870 -0.132 0.000 1.085 22 L CA 1.174 55.924 54.840 -0.149 0.000 0.755 22 L CB -0.526 41.437 42.059 -0.160 0.000 0.904 22 L HN 0.139 nan 8.230 nan 0.000 0.435 23 A N -0.171 122.617 122.820 -0.054 0.000 1.933 23 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 23 A C 1.904 179.452 177.584 -0.059 0.000 1.175 23 A CA 1.885 53.911 52.037 -0.019 0.000 0.628 23 A CB -0.492 18.523 19.000 0.025 0.000 0.814 23 A HN 0.341 nan 8.150 nan 0.000 0.444 24 D N -0.254 120.096 120.400 -0.082 0.000 2.218 24 D HA -0.101 4.535 4.640 -0.007 0.000 0.204 24 D C 1.563 177.826 176.300 -0.062 0.000 0.976 24 D CA 0.893 54.854 54.000 -0.066 0.000 0.853 24 D CB -0.185 40.572 40.800 -0.072 0.000 0.939 24 D HN 0.372 nan 8.370 nan 0.000 0.481 25 Q N 0.264 120.016 119.800 -0.081 0.000 2.415 25 Q HA 0.020 4.356 4.340 -0.007 0.000 0.206 25 Q C -0.093 175.860 176.000 -0.079 0.000 0.946 25 Q CA 0.053 55.809 55.803 -0.078 0.000 0.951 25 Q CB 0.198 28.881 28.738 -0.091 0.000 1.026 25 Q HN 0.432 nan 8.270 nan 0.000 0.510 26 E N -0.256 119.898 120.200 -0.077 0.000 2.513 26 E HA -0.219 4.127 4.350 -0.007 0.000 0.257 26 E C -0.007 176.529 176.600 -0.107 0.000 1.098 26 E CA 0.064 56.420 56.400 -0.074 0.000 0.752 26 E CB -1.264 28.404 29.700 -0.054 0.000 1.324 26 E HN 0.196 nan 8.360 nan 0.000 0.403 27 L N -0.664 120.463 121.223 -0.160 0.000 2.616 27 L HA 0.200 4.536 4.340 -0.007 0.000 0.229 27 L C 1.303 177.964 176.870 -0.348 0.000 1.110 27 L CA 0.936 55.638 54.840 -0.230 0.000 0.884 27 L CB 0.840 42.748 42.059 -0.252 0.000 1.115 27 L HN 0.196 nan 8.230 nan 0.000 0.481 28 G N -0.530 108.080 108.800 -0.317 0.000 2.377 28 G HA2 0.407 4.362 3.960 -0.007 0.000 0.299 28 G HA3 0.407 4.362 3.960 -0.007 0.000 0.299 28 G C -0.698 174.138 174.900 -0.107 0.000 1.150 28 G CA -0.382 44.503 45.100 -0.359 0.000 0.847 28 G HN 0.160 nan 8.290 nan 0.000 0.501 29 D N 0.909 121.275 120.400 -0.056 0.000 2.478 29 D HA 0.419 5.054 4.640 -0.007 0.000 0.269 29 D C 1.520 177.870 176.300 0.082 0.000 1.232 29 D CA 0.012 54.020 54.000 0.013 0.000 1.059 29 D CB 0.811 41.611 40.800 0.000 0.000 1.104 29 D HN 0.351 nan 8.370 nan 0.000 0.566 30 A N -0.325 122.528 122.820 0.055 0.000 1.877 30 A HA -0.037 4.278 4.320 -0.007 0.000 0.216 30 A C -0.388 177.238 177.584 0.069 0.000 1.186 30 A CA 1.605 53.675 52.037 0.055 0.000 0.620 30 A CB -1.805 17.215 19.000 0.033 0.000 0.822 30 A HN 0.569 nan 8.150 nan 0.000 0.443 31 P HA -0.132 nan 4.420 nan 0.000 0.217 31 P C 1.421 178.770 177.300 0.081 0.000 1.150 31 P CA 0.888 64.026 63.100 0.064 0.000 0.832 31 P CB -0.144 31.592 31.700 0.060 0.000 0.787 32 F N 0.221 120.156 119.950 -0.025 0.000 2.102 32 F HA -0.174 4.350 4.527 -0.005 0.000 0.298 32 F C 1.956 177.728 175.800 -0.047 0.000 1.105 32 F CA 1.498 59.473 58.000 -0.042 0.000 1.239 32 F CB -0.750 38.215 39.000 -0.057 0.000 0.991 32 F HN -0.257 nan 8.300 nan 0.000 0.474 33 L N -0.191 121.125 121.223 0.155 0.000 2.056 33 L HA -0.211 4.125 4.340 -0.007 0.000 0.207 33 L C 2.164 179.029 176.870 -0.010 0.000 1.078 33 L CA 1.740 56.613 54.840 0.055 0.000 0.749 33 L CB -0.901 41.209 42.059 0.085 0.000 0.901 33 L HN 0.136 nan 8.230 nan 0.000 0.433 34 D N 0.208 120.611 120.400 0.006 0.000 2.104 34 D HA -0.200 4.435 4.640 -0.007 0.000 0.194 34 D C 2.343 178.630 176.300 -0.021 0.000 0.994 34 D CA 1.434 55.435 54.000 0.002 0.000 0.830 34 D CB 0.117 40.923 40.800 0.011 0.000 0.959 34 D HN 0.088 nan 8.370 nan 0.000 0.452 35 R N -0.595 119.861 120.500 -0.074 0.000 2.096 35 R HA -0.090 4.246 4.340 -0.007 0.000 0.235 35 R C 2.334 178.582 176.300 -0.085 0.000 1.127 35 R CA 0.792 56.834 56.100 -0.096 0.000 0.968 35 R CB -0.443 29.759 30.300 -0.162 0.000 0.861 35 R HN 0.252 nan 8.270 nan 0.000 0.440 36 L N 1.269 122.381 121.223 -0.185 0.000 2.046 36 L HA -0.179 4.156 4.340 -0.007 0.000 0.208 36 L C 2.238 179.258 176.870 0.250 0.000 1.077 36 L CA 1.749 56.525 54.840 -0.106 0.000 0.747 36 L CB -0.174 41.684 42.059 -0.334 0.000 0.896 36 L HN 0.007 nan 8.230 nan 0.000 0.432 37 R N -1.107 119.469 120.500 0.128 0.000 2.066 37 R HA -0.049 4.287 4.340 -0.007 0.000 0.232 37 R C 2.287 178.657 176.300 0.116 0.000 1.131 37 R CA 1.016 57.207 56.100 0.152 0.000 0.955 37 R CB -0.360 29.990 30.300 0.085 0.000 0.851 37 R HN 0.295 nan 8.270 nan 0.000 0.432 38 R N 0.947 121.491 120.500 0.074 0.000 2.096 38 R HA -0.088 4.247 4.340 -0.007 0.000 0.235 38 R C 1.541 177.871 176.300 0.049 0.000 1.127 38 R CA 1.252 57.379 56.100 0.046 0.000 0.968 38 R CB -0.517 29.799 30.300 0.027 0.000 0.861 38 R HN 0.274 nan 8.270 nan 0.000 0.440 39 D N 0.607 121.065 120.400 0.096 0.000 2.178 39 D HA -0.139 4.496 4.640 -0.007 0.000 0.202 39 D C 1.878 178.150 176.300 -0.047 0.000 0.974 39 D CA 0.773 54.828 54.000 0.090 0.000 0.841 39 D CB -0.121 40.803 40.800 0.208 0.000 0.953 39 D HN 0.307 nan 8.370 nan 0.000 0.478 40 Q N 0.573 120.334 119.800 -0.066 0.000 2.084 40 Q HA -0.171 4.165 4.340 -0.007 0.000 0.202 40 Q C 1.750 177.606 176.000 -0.241 0.000 0.978 40 Q CA 1.164 56.703 55.803 -0.440 0.000 0.844 40 Q CB 0.238 28.806 28.738 -0.283 0.000 0.898 40 Q HN 0.016 nan 8.270 nan 0.000 0.426 41 K N 0.273 120.616 120.400 -0.095 0.000 2.057 41 K HA -0.118 4.198 4.320 -0.007 0.000 0.207 41 K C 2.356 178.926 176.600 -0.050 0.000 1.049 41 K CA 1.549 57.800 56.287 -0.060 0.000 0.931 41 K CB -0.336 32.151 32.500 -0.022 0.000 0.714 41 K HN 0.364 nan 8.250 nan 0.000 0.440 42 S N 1.377 117.055 115.700 -0.036 0.000 2.368 42 S HA -0.076 4.389 4.470 -0.007 0.000 0.224 42 S C 2.252 176.855 174.600 0.005 0.000 1.029 42 S CA 0.742 58.936 58.200 -0.011 0.000 0.988 42 S CB -0.665 62.540 63.200 0.009 0.000 0.838 42 S HN 0.172 nan 8.310 nan 0.000 0.462 43 L N 1.013 122.221 121.223 -0.024 0.000 2.083 43 L HA -0.045 4.291 4.340 -0.007 0.000 0.209 43 L C 3.173 180.106 176.870 0.105 0.000 1.083 43 L CA 1.290 56.167 54.840 0.062 0.000 0.752 43 L CB -0.442 41.533 42.059 -0.141 0.000 0.899 43 L HN 0.315 nan 8.230 nan 0.000 0.433 44 R N -0.274 120.209 120.500 -0.028 0.000 2.092 44 R HA -0.093 4.243 4.340 -0.007 0.000 0.231 44 R C 2.337 178.628 176.300 -0.016 0.000 1.119 44 R CA 1.241 57.328 56.100 -0.021 0.000 0.970 44 R CB -0.676 29.584 30.300 -0.065 0.000 0.864 44 R HN 0.430 nan 8.270 nan 0.000 0.440 45 G N 1.210 109.996 108.800 -0.022 0.000 2.421 45 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.216 45 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.216 45 G C 1.468 176.328 174.900 -0.067 0.000 1.171 45 G CA 0.413 45.491 45.100 -0.037 0.000 0.775 45 G HN 0.245 nan 8.290 nan 0.000 0.543 46 R N 0.124 120.591 120.500 -0.055 0.000 2.091 46 R HA -0.035 4.301 4.340 -0.007 0.000 0.238 46 R C 2.900 178.932 176.300 -0.447 0.000 1.136 46 R CA 1.097 57.091 56.100 -0.178 0.000 0.959 46 R CB -0.652 29.617 30.300 -0.052 0.000 0.856 46 R HN 0.362 nan 8.270 nan 0.000 0.437 47 G N 1.196 109.786 108.800 -0.349 0.000 2.440 47 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.218 47 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.218 47 G C 1.210 175.980 174.900 -0.217 0.000 1.154 47 G CA 0.822 45.718 45.100 -0.341 0.000 0.767 47 G HN 0.234 nan 8.290 nan 0.000 0.552 48 N N 0.399 119.019 118.700 -0.133 0.000 2.084 48 N HA -0.087 4.648 4.740 -0.007 0.000 0.190 48 N C 2.438 177.878 175.510 -0.117 0.000 1.030 48 N CA 1.665 54.657 53.050 -0.098 0.000 0.849 48 N CB -0.823 37.625 38.487 -0.065 0.000 1.012 48 N HN 0.225 nan 8.380 nan 0.000 0.423 49 T N 1.710 116.181 114.554 -0.139 0.000 2.720 49 T HA -0.048 4.298 4.350 -0.007 0.000 0.268 49 T C 1.982 176.592 174.700 -0.149 0.000 1.037 49 T CA 0.868 62.891 62.100 -0.128 0.000 1.144 49 T CB -0.148 68.645 68.868 -0.125 0.000 0.864 49 T HN 0.173 nan 8.240 nan 0.000 0.444 50 L N -0.059 121.026 121.223 -0.229 0.000 2.446 50 L HA 0.285 4.620 4.340 -0.007 0.000 0.219 50 L C 1.825 178.600 176.870 -0.159 0.000 1.116 50 L CA 0.338 55.044 54.840 -0.224 0.000 0.844 50 L CB -0.359 41.475 42.059 -0.374 0.000 0.970 50 L HN 0.475 nan 8.230 nan 0.000 0.457 51 G N 1.231 109.946 108.800 -0.143 0.000 2.198 51 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.257 51 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.257 51 G C -0.157 174.705 174.900 -0.062 0.000 1.042 51 G CA -0.070 44.980 45.100 -0.084 0.000 0.791 51 G HN 0.220 nan 8.290 nan 0.000 0.502 52 L N -0.036 121.138 121.223 -0.082 0.000 2.346 52 L HA 0.494 4.830 4.340 -0.007 0.000 0.276 52 L C 0.109 177.038 176.870 0.098 0.000 1.006 52 L CA -1.154 53.695 54.840 0.015 0.000 0.817 52 L CB 1.788 43.876 42.059 0.047 0.000 1.272 52 L HN 0.198 nan 8.230 nan 0.000 0.421 53 D N 1.793 122.253 120.400 0.100 0.000 2.390 53 D HA 0.129 4.764 4.640 -0.007 0.000 0.249 53 D C 0.994 177.378 176.300 0.140 0.000 1.144 53 D CA 0.119 54.175 54.000 0.094 0.000 0.880 53 D CB 1.036 41.866 40.800 0.051 0.000 1.182 53 D HN 0.386 nan 8.370 nan 0.000 0.451 54 I N 2.622 123.260 120.570 0.112 0.000 2.252 54 I HA -0.167 3.999 4.170 -0.007 0.000 0.245 54 I C 2.198 178.305 176.117 -0.016 0.000 1.102 54 I CA 0.819 62.144 61.300 0.041 0.000 1.385 54 I CB -0.204 37.786 38.000 -0.016 0.000 1.064 54 I HN 0.650 nan 8.210 nan 0.000 0.414 55 E N 0.644 120.845 120.200 0.000 0.000 2.038 55 E HA -0.239 4.106 4.350 -0.007 0.000 0.195 55 E C 2.059 178.655 176.600 -0.007 0.000 1.000 55 E CA 2.234 58.630 56.400 -0.006 0.000 0.803 55 E CB 0.057 29.758 29.700 0.001 0.000 0.750 55 E HN 0.420 nan 8.360 nan 0.000 0.448 56 T N 0.535 115.095 114.554 0.010 0.000 2.746 56 T HA -0.117 4.228 4.350 -0.007 0.000 0.267 56 T C 1.893 176.598 174.700 0.008 0.000 1.039 56 T CA 1.278 63.385 62.100 0.012 0.000 1.142 56 T CB -0.320 68.564 68.868 0.027 0.000 0.866 56 T HN 0.322 nan 8.240 nan 0.000 0.444 57 A N 1.359 124.191 122.820 0.019 0.000 1.972 57 A HA -0.108 4.207 4.320 -0.007 0.000 0.219 57 A C 2.536 180.078 177.584 -0.070 0.000 1.169 57 A CA 1.907 53.935 52.037 -0.016 0.000 0.635 57 A CB -1.204 17.772 19.000 -0.040 0.000 0.810 57 A HN 0.472 nan 8.150 nan 0.000 0.446 58 T N -0.298 114.223 114.554 -0.056 0.000 2.746 58 T HA -0.136 4.209 4.350 -0.007 0.000 0.267 58 T C 2.061 176.774 174.700 0.022 0.000 1.039 58 T CA 1.540 63.651 62.100 0.019 0.000 1.142 58 T CB -0.220 68.659 68.868 0.019 0.000 0.866 58 T HN 0.528 nan 8.240 nan 0.000 0.444 59 R N 0.897 121.379 120.500 -0.030 0.000 2.075 59 R HA 0.068 4.403 4.340 -0.007 0.000 0.232 59 R C 2.830 179.064 176.300 -0.111 0.000 1.126 59 R CA 1.215 57.274 56.100 -0.069 0.000 0.963 59 R CB -0.451 29.820 30.300 -0.048 0.000 0.858 59 R HN 0.354 nan 8.270 nan 0.000 0.435 60 A N 0.802 123.578 122.820 -0.074 0.000 1.933 60 A HA -0.077 4.239 4.320 -0.007 0.000 0.218 60 A C 2.380 179.897 177.584 -0.113 0.000 1.175 60 A CA 1.712 53.705 52.037 -0.073 0.000 0.628 60 A CB -1.052 17.932 19.000 -0.026 0.000 0.814 60 A HN 0.463 nan 8.150 nan 0.000 0.444 61 G N -0.303 108.435 108.800 -0.105 0.000 2.422 61 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.218 61 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.218 61 G C 1.634 176.282 174.900 -0.419 0.000 1.146 61 G CA 1.196 46.235 45.100 -0.103 0.000 0.769 61 G HN 0.578 nan 8.290 nan 0.000 0.547 62 K N 0.157 120.071 120.400 -0.810 0.000 2.063 62 K HA -0.147 4.168 4.320 -0.007 0.000 0.208 62 K C 2.569 178.787 176.600 -0.636 0.000 1.048 62 K CA 1.590 57.017 56.287 -1.434 0.000 0.928 62 K CB -0.213 31.718 32.500 -0.948 0.000 0.713 62 K HN 0.401 nan 8.250 nan 0.000 0.442 63 Q N 0.306 119.895 119.800 -0.352 0.000 2.079 63 Q HA -0.111 4.225 4.340 -0.007 0.000 0.200 63 Q C 2.233 178.143 176.000 -0.149 0.000 0.974 63 Q CA 1.616 57.302 55.803 -0.195 0.000 0.840 63 Q CB -0.087 28.575 28.738 -0.126 0.000 0.898 63 Q HN 0.369 nan 8.270 nan 0.000 0.430 64 I N -0.077 120.411 120.570 -0.137 0.000 2.179 64 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 64 I C 2.221 178.302 176.117 -0.060 0.000 1.088 64 I CA 0.910 62.166 61.300 -0.073 0.000 1.357 64 I CB -0.349 37.628 38.000 -0.039 0.000 1.051 64 I HN 0.043 nan 8.210 nan 0.000 0.409 65 V N 1.764 121.626 119.914 -0.087 0.000 2.287 65 V HA -0.293 3.823 4.120 -0.007 0.000 0.248 65 V C 2.560 178.643 176.094 -0.018 0.000 1.053 65 V CA 2.398 64.691 62.300 -0.012 0.000 1.027 65 V CB -0.985 30.893 31.823 0.092 0.000 0.646 65 V HN 0.617 nan 8.190 nan 0.000 0.447 66 E N 0.556 120.709 120.200 -0.078 0.000 2.110 66 E HA -0.271 4.075 4.350 -0.007 0.000 0.193 66 E C 2.259 178.844 176.600 -0.026 0.000 0.988 66 E CA 1.406 57.782 56.400 -0.040 0.000 0.804 66 E CB -0.366 29.296 29.700 -0.064 0.000 0.745 66 E HN 0.530 nan 8.360 nan 0.000 0.458 67 R N 0.892 121.370 120.500 -0.037 0.000 2.075 67 R HA -0.014 4.322 4.340 -0.007 0.000 0.232 67 R C 2.750 179.045 176.300 -0.007 0.000 1.126 67 R CA 1.729 57.816 56.100 -0.022 0.000 0.963 67 R CB -0.552 29.732 30.300 -0.027 0.000 0.858 67 R HN 0.459 nan 8.270 nan 0.000 0.435 68 I N -1.814 118.755 120.570 -0.002 0.000 2.928 68 I HA -0.039 4.126 4.170 -0.007 0.000 0.266 68 I C 1.088 177.215 176.117 0.016 0.000 1.234 68 I CA 1.248 62.554 61.300 0.010 0.000 1.483 68 I CB 0.007 38.017 38.000 0.017 0.000 1.097 68 I HN 0.040 nan 8.210 nan 0.000 0.455 69 L N 1.643 122.877 121.223 0.018 0.000 2.640 69 L HA 0.168 4.504 4.340 -0.007 0.000 0.230 69 L C 2.299 179.178 176.870 0.016 0.000 1.123 69 L CA 0.114 54.968 54.840 0.023 0.000 0.900 69 L CB -0.352 41.729 42.059 0.036 0.000 1.146 69 L HN 0.326 nan 8.230 nan 0.000 0.484 70 E N 0.890 121.096 120.200 0.009 0.000 2.267 70 E HA -0.238 4.107 4.350 -0.007 0.000 0.197 70 E C 1.034 177.638 176.600 0.007 0.000 0.998 70 E CA 1.243 57.646 56.400 0.006 0.000 0.830 70 E CB -0.037 29.663 29.700 -0.000 0.000 0.751 70 E HN 0.578 nan 8.360 nan 0.000 0.491 71 E N 0.396 120.600 120.200 0.008 0.000 2.474 71 E HA 0.118 4.464 4.350 -0.007 0.000 0.195 71 E C -0.098 176.508 176.600 0.009 0.000 1.039 71 E CA -0.093 56.312 56.400 0.007 0.000 0.881 71 E CB 0.469 30.173 29.700 0.007 0.000 0.970 71 E HN 0.335 nan 8.360 nan 0.000 0.486 72 E N 0.000 120.207 120.200 0.012 0.000 0.000 72 E HA 0.000 4.346 4.350 -0.007 0.000 0.000 72 E CA 0.000 56.408 56.400 0.013 0.000 0.000 72 E CB 0.000 29.710 29.700 0.016 0.000 0.000 72 E HN 0.000 nan 8.360 nan 0.000 0.000