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 3df1_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 V N 5.861 125.733 119.914 -0.070 0.000 2.470 2 V HA 0.827 4.947 4.120 0.000 0.000 0.276 2 V C 0.007 176.018 176.094 -0.139 0.000 1.040 2 V CA 1.357 63.563 62.300 -0.157 0.000 1.008 2 V CB 0.492 32.169 31.823 -0.244 0.000 0.990 2 V HN 1.041 nan 8.190 nan 0.000 0.477 3 T N 4.903 119.368 114.554 -0.150 0.000 2.742 3 T HA 0.712 5.062 4.350 0.000 0.000 0.282 3 T C -0.585 174.039 174.700 -0.127 0.000 1.025 3 T CA -0.855 61.181 62.100 -0.107 0.000 1.020 3 T CB 1.746 70.572 68.868 -0.069 0.000 1.317 3 T HN 0.567 nan 8.240 nan 0.000 0.538 4 I N 1.721 122.242 120.570 -0.082 0.000 2.517 4 I HA 0.470 4.640 4.170 0.000 0.000 0.280 4 I C 0.178 176.259 176.117 -0.059 0.000 1.061 4 I CA -0.953 60.305 61.300 -0.070 0.000 1.091 4 I CB 1.371 39.347 38.000 -0.041 0.000 1.205 4 I HN 0.737 nan 8.210 nan 0.000 0.459 5 R N 4.898 125.365 120.500 -0.055 0.000 3.307 5 R HA 0.929 5.269 4.340 0.000 0.000 0.227 5 R C -1.308 174.968 176.300 -0.039 0.000 1.645 5 R CA -1.022 55.044 56.100 -0.056 0.000 1.015 5 R CB 0.858 31.128 30.300 -0.050 0.000 1.832 5 R HN 0.185 nan 8.270 nan 0.000 0.533 6 L N -0.661 120.544 121.223 -0.029 0.000 2.327 6 L HA 0.796 5.136 4.340 0.000 0.000 0.258 6 L C -1.067 175.841 176.870 0.064 0.000 1.024 6 L CA -0.818 54.044 54.840 0.037 0.000 0.825 6 L CB 2.167 44.259 42.059 0.055 0.000 1.386 6 L HN 0.905 nan 8.230 nan 0.000 0.417 7 A N 0.660 123.516 122.820 0.060 0.000 2.381 7 A HA 0.621 4.941 4.320 0.000 0.000 0.299 7 A C -0.684 176.771 177.584 -0.215 0.000 1.049 7 A CA -0.665 51.302 52.037 -0.117 0.000 0.715 7 A CB 1.204 19.987 19.000 -0.361 0.000 1.222 7 A HN 0.675 nan 8.150 nan 0.000 0.428 8 R N 2.600 123.014 120.500 -0.143 0.000 2.459 8 R HA 0.099 4.439 4.340 0.000 0.000 0.301 8 R C -0.719 175.468 176.300 -0.189 0.000 1.286 8 R CA -0.028 55.902 56.100 -0.283 0.000 1.046 8 R CB -0.162 30.002 30.300 -0.227 0.000 1.071 8 R HN 0.806 nan 8.270 nan 0.000 0.512 9 H N 2.321 121.398 119.070 0.012 0.000 2.507 9 H HA 0.198 4.754 4.556 0.000 0.000 0.294 9 H C 0.744 176.061 175.328 -0.018 0.000 1.064 9 H CA 0.213 56.263 56.048 0.004 0.000 1.138 9 H CB 0.866 30.627 29.762 -0.002 0.000 1.515 9 H HN 0.701 nan 8.280 nan 0.000 0.547 10 G N -0.282 108.579 108.800 0.102 0.000 2.568 10 G HA2 0.532 4.492 3.960 0.000 0.000 0.293 10 G HA3 0.532 4.492 3.960 0.000 0.000 0.293 10 G C 0.151 175.071 174.900 0.032 0.000 1.347 10 G CA 0.009 45.163 45.100 0.089 0.000 1.039 10 G HN 0.357 nan 8.290 nan 0.000 0.523 11 A N -0.597 122.240 122.820 0.029 0.000 2.296 11 A HA 0.548 4.868 4.320 0.000 0.000 0.276 11 A C 0.759 178.348 177.584 0.009 0.000 1.356 11 A CA -0.317 51.728 52.037 0.014 0.000 0.825 11 A CB 0.215 19.223 19.000 0.013 0.000 1.308 11 A HN 0.470 nan 8.150 nan 0.000 0.515 12 K N 0.400 120.806 120.400 0.009 0.000 2.379 12 K HA 0.109 4.429 4.320 0.000 0.000 0.284 12 K C -0.074 176.532 176.600 0.010 0.000 1.044 12 K CA 0.358 56.650 56.287 0.009 0.000 0.974 12 K CB 0.290 32.796 32.500 0.010 0.000 0.962 12 K HN 0.690 nan 8.250 nan 0.000 0.474 13 K N 1.817 122.223 120.400 0.010 0.000 3.596 13 K HA -0.230 4.090 4.320 0.000 0.000 0.295 13 K C -0.257 176.349 176.600 0.011 0.000 1.230 13 K CA 1.478 57.773 56.287 0.014 0.000 1.029 13 K CB -0.572 31.937 32.500 0.016 0.000 1.303 13 K HN 0.642 nan 8.250 nan 0.000 0.442 14 R N 1.110 121.614 120.500 0.006 0.000 2.505 14 R HA 0.222 4.562 4.340 0.000 0.000 0.284 14 R C -2.416 173.882 176.300 -0.003 0.000 1.324 14 R CA -1.556 54.550 56.100 0.009 0.000 1.432 14 R CB 1.252 31.569 30.300 0.029 0.000 1.107 14 R HN 0.077 nan 8.270 nan 0.000 0.587 15 P HA 0.056 nan 4.420 nan 0.000 0.275 15 P C -0.472 176.769 177.300 -0.098 0.000 1.270 15 P CA -0.099 62.867 63.100 -0.222 0.000 0.791 15 P CB 0.755 32.123 31.700 -0.553 0.000 1.089 16 F N -1.423 118.325 119.950 -0.337 0.000 2.457 16 F HA 0.264 4.791 4.527 0.000 0.000 0.384 16 F C -0.531 175.261 175.800 -0.013 0.000 1.464 16 F CA -0.562 57.378 58.000 -0.099 0.000 1.060 16 F CB -0.489 38.510 39.000 -0.002 0.000 1.699 16 F HN 0.055 nan 8.300 nan 0.000 0.497 17 Y N 1.766 122.199 120.300 0.222 0.000 2.839 17 Y HA -0.102 4.448 4.550 0.000 0.000 0.381 17 Y C 0.945 177.009 175.900 0.274 0.000 1.362 17 Y CA 0.720 58.942 58.100 0.203 0.000 1.750 17 Y CB -0.001 38.589 38.460 0.216 0.000 1.227 17 Y HN 0.371 nan 8.280 nan 0.000 0.504 18 Q N 3.168 123.180 119.800 0.354 0.000 2.303 18 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 18 Q C -0.822 175.295 176.000 0.195 0.000 0.941 18 Q CA -0.725 55.297 55.803 0.365 0.000 0.931 18 Q CB 0.878 29.856 28.738 0.401 0.000 1.215 18 Q HN 0.529 nan 8.270 nan 0.000 0.437 19 V N 3.881 123.908 119.914 0.188 0.000 2.963 19 V HA 0.332 4.452 4.120 0.000 0.000 0.306 19 V C -0.049 176.052 176.094 0.012 0.000 1.077 19 V CA -0.068 62.279 62.300 0.079 0.000 1.124 19 V CB 1.212 33.081 31.823 0.077 0.000 0.987 19 V HN 0.645 nan 8.190 nan 0.000 0.487 20 V N 4.163 124.054 119.914 -0.038 0.000 2.963 20 V HA 0.302 4.422 4.120 0.000 0.000 0.272 20 V C -0.837 175.214 176.094 -0.071 0.000 1.559 20 V CA -0.543 61.698 62.300 -0.098 0.000 0.959 20 V CB 2.355 33.988 31.823 -0.316 0.000 1.202 20 V HN 0.607 nan 8.190 nan 0.000 0.447 21 V N 6.419 126.289 119.914 -0.073 0.000 2.427 21 V HA 0.837 4.957 4.120 0.000 0.000 0.268 21 V C 0.733 176.722 176.094 -0.175 0.000 1.046 21 V CA 0.971 63.145 62.300 -0.211 0.000 0.970 21 V CB 0.503 32.040 31.823 -0.477 0.000 1.001 21 V HN 1.392 nan 8.190 nan 0.000 0.476 22 A N 4.277 127.000 122.820 -0.161 0.000 2.533 22 A HA 0.650 4.970 4.320 0.000 0.000 0.293 22 A C -0.909 176.602 177.584 -0.121 0.000 1.228 22 A CA -0.663 51.326 52.037 -0.080 0.000 0.689 22 A CB 1.365 20.408 19.000 0.071 0.000 1.303 22 A HN 0.663 nan 8.150 nan 0.000 0.444 23 D N 0.001 120.359 120.400 -0.069 0.000 2.225 23 D HA 0.301 4.941 4.640 0.000 0.000 0.249 23 D C 1.260 177.538 176.300 -0.036 0.000 1.052 23 D CA 0.506 54.468 54.000 -0.063 0.000 0.909 23 D CB 2.014 42.787 40.800 -0.044 0.000 1.186 23 D HN 0.412 nan 8.370 nan 0.000 0.431 24 S N 3.546 119.225 115.700 -0.036 0.000 2.414 24 S HA -0.284 4.186 4.470 0.000 0.000 0.225 24 S C 1.833 176.425 174.600 -0.012 0.000 1.041 24 S CA 1.657 59.843 58.200 -0.024 0.000 1.114 24 S CB -0.096 63.090 63.200 -0.022 0.000 1.064 24 S HN 0.578 nan 8.310 nan 0.000 0.420 25 R N 1.802 122.296 120.500 -0.010 0.000 2.134 25 R HA 0.004 4.344 4.340 0.000 0.000 0.248 25 R C 0.925 177.226 176.300 0.002 0.000 1.143 25 R CA 1.253 57.351 56.100 -0.004 0.000 0.957 25 R CB -1.446 28.852 30.300 -0.004 0.000 0.867 25 R HN 0.625 nan 8.270 nan 0.000 0.441 26 N N 0.550 119.252 118.700 0.003 0.000 2.294 26 N HA 0.068 4.808 4.740 0.000 0.000 0.263 26 N C -0.513 175.013 175.510 0.027 0.000 1.281 26 N CA -0.077 52.983 53.050 0.016 0.000 0.846 26 N CB 0.449 38.949 38.487 0.022 0.000 1.061 26 N HN 0.358 nan 8.380 nan 0.000 0.478 27 A N 2.973 125.813 122.820 0.033 0.000 2.507 27 A HA 0.013 4.333 4.320 0.000 0.000 0.235 27 A C 1.241 178.858 177.584 0.055 0.000 1.070 27 A CA -0.352 51.708 52.037 0.038 0.000 0.768 27 A CB 0.447 19.470 19.000 0.040 0.000 1.011 27 A HN 0.881 nan 8.150 nan 0.000 0.502 28 R N 2.248 122.775 120.500 0.043 0.000 2.196 28 R HA -0.210 4.130 4.340 0.000 0.000 0.234 28 R C 0.888 177.229 176.300 0.069 0.000 1.113 28 R CA 2.257 58.382 56.100 0.042 0.000 0.899 28 R CB -0.974 29.343 30.300 0.028 0.000 0.863 28 R HN 0.745 nan 8.270 nan 0.000 0.430 29 N N 1.367 120.110 118.700 0.070 0.000 2.567 29 N HA 0.035 4.776 4.740 0.000 0.000 0.195 29 N C 0.686 176.315 175.510 0.198 0.000 1.242 29 N CA 0.942 54.075 53.050 0.137 0.000 0.884 29 N CB 0.112 38.676 38.487 0.128 0.000 1.007 29 N HN 0.506 nan 8.380 nan 0.000 0.450 30 G N 0.211 109.104 108.800 0.155 0.000 2.531 30 G HA2 0.122 4.082 3.960 0.000 0.000 0.253 30 G HA3 0.122 4.082 3.960 0.000 0.000 0.253 30 G C 0.186 175.189 174.900 0.171 0.000 1.439 30 G CA -0.499 44.680 45.100 0.131 0.000 1.056 30 G HN 0.104 nan 8.290 nan 0.000 0.555 31 R N -0.602 119.934 120.500 0.061 0.000 2.698 31 R HA 0.264 4.604 4.340 0.000 0.000 0.266 31 R C -0.828 175.505 176.300 0.056 0.000 1.026 31 R CA 0.380 56.450 56.100 -0.049 0.000 1.102 31 R CB -0.082 30.169 30.300 -0.082 0.000 0.978 31 R HN 0.430 nan 8.270 nan 0.000 0.436 32 F N 0.775 120.729 119.950 0.007 0.000 2.645 32 F HA 0.382 4.909 4.527 0.000 0.000 0.310 32 F C 0.224 176.014 175.800 -0.017 0.000 1.102 32 F CA -1.187 56.805 58.000 -0.013 0.000 0.952 32 F CB 0.711 39.718 39.000 0.011 0.000 1.326 32 F HN 0.284 nan 8.300 nan 0.000 0.456 33 I N 0.494 121.176 120.570 0.187 0.000 2.146 33 I HA -0.031 4.139 4.170 0.000 0.000 0.231 33 I C 0.309 176.602 176.117 0.293 0.000 1.063 33 I CA 0.941 62.308 61.300 0.112 0.000 1.340 33 I CB -0.141 37.810 38.000 -0.082 0.000 1.100 33 I HN 0.758 nan 8.210 nan 0.000 0.403 34 E N 1.273 121.666 120.200 0.322 0.000 2.275 34 E HA 0.331 4.681 4.350 0.000 0.000 0.270 34 E C -0.557 176.178 176.600 0.225 0.000 0.882 34 E CA -0.911 55.699 56.400 0.349 0.000 0.758 34 E CB 1.801 31.714 29.700 0.354 0.000 1.195 34 E HN 0.011 nan 8.360 nan 0.000 0.419 35 R N 3.042 123.637 120.500 0.158 0.000 2.357 35 R HA 0.155 4.495 4.340 0.000 0.000 0.330 35 R C -1.195 175.141 176.300 0.059 0.000 1.102 35 R CA -0.136 55.930 56.100 -0.057 0.000 0.974 35 R CB 0.518 30.744 30.300 -0.125 0.000 1.002 35 R HN 0.514 nan 8.270 nan 0.000 0.463 36 V N 5.506 125.462 119.914 0.070 0.000 2.350 36 V HA 0.559 4.679 4.120 0.000 0.000 0.276 36 V C 0.444 176.614 176.094 0.127 0.000 1.028 36 V CA 0.732 63.103 62.300 0.118 0.000 0.860 36 V CB 0.834 32.743 31.823 0.144 0.000 0.990 36 V HN 1.043 nan 8.190 nan 0.000 0.453 37 G N 5.963 114.862 108.800 0.166 0.000 2.914 37 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 37 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 37 G C -0.729 174.373 174.900 0.337 0.000 1.449 37 G CA 0.690 45.932 45.100 0.236 0.000 0.925 37 G HN 2.150 nan 8.290 nan 0.000 0.555 38 F N -2.862 117.163 119.950 0.125 0.000 3.129 38 F HA 0.905 5.432 4.527 0.000 0.000 0.326 38 F C -0.850 175.092 175.800 0.236 0.000 1.202 38 F CA -0.968 57.139 58.000 0.178 0.000 0.929 38 F CB 1.406 40.536 39.000 0.216 0.000 1.473 38 F HN 1.254 nan 8.300 nan 0.000 0.512 39 F N 1.088 120.800 119.950 -0.397 0.000 2.773 39 F HA 0.563 5.090 4.527 0.000 0.000 0.314 39 F C -2.172 173.366 175.800 -0.436 0.000 1.160 39 F CA -0.841 56.829 58.000 -0.551 0.000 0.920 39 F CB 2.032 40.904 39.000 -0.212 0.000 1.323 39 F HN 0.845 nan 8.300 nan 0.000 0.457 40 N N 2.813 120.388 118.700 -1.875 0.000 2.648 40 N HA 0.423 5.163 4.740 0.000 0.000 0.272 40 N C -2.824 171.860 175.510 -1.376 0.000 1.118 40 N CA -1.189 51.032 53.050 -1.382 0.000 0.973 40 N CB 2.648 40.511 38.487 -1.040 0.000 1.565 40 N HN 0.278 nan 8.380 nan 0.000 0.542 41 P HA 0.165 nan 4.420 nan 0.000 0.253 41 P C -0.173 177.035 177.300 -0.153 0.000 1.459 41 P CA 0.140 63.105 63.100 -0.225 0.000 0.908 41 P CB 0.376 32.203 31.700 0.212 0.000 1.470 42 I N -1.022 119.406 120.570 -0.237 0.000 3.864 42 I HA 0.344 4.514 4.170 0.000 0.000 0.270 42 I C 1.451 177.491 176.117 -0.128 0.000 0.836 42 I CA 0.364 61.587 61.300 -0.130 0.000 2.547 42 I CB -0.829 37.120 38.000 -0.086 0.000 1.542 42 I HN 0.039 nan 8.210 nan 0.000 0.494 43 A N 1.680 124.431 122.820 -0.115 0.000 5.581 43 A HA -0.238 4.082 4.320 0.000 0.000 0.286 43 A C 0.610 178.174 177.584 -0.032 0.000 2.048 43 A CA 2.358 54.354 52.037 -0.069 0.000 0.715 43 A CB -1.885 17.054 19.000 -0.103 0.000 1.192 43 A HN 1.593 nan 8.150 nan 0.000 0.364 44 S N -2.229 113.455 115.700 -0.026 0.000 3.750 44 S HA 0.407 4.877 4.470 0.000 0.000 0.117 44 S C -0.129 174.465 174.600 -0.011 0.000 0.847 44 S CA 1.328 59.520 58.200 -0.013 0.000 0.850 44 S CB 0.195 63.394 63.200 -0.001 0.000 1.149 44 S HN 2.357 nan 8.310 nan 0.000 0.694 45 E N 2.561 122.749 120.200 -0.019 0.000 2.440 45 E HA -0.210 4.140 4.350 0.000 0.000 0.246 45 E C 0.283 176.881 176.600 -0.002 0.000 1.165 45 E CA 1.283 57.675 56.400 -0.013 0.000 0.726 45 E CB -1.492 28.203 29.700 -0.008 0.000 1.271 45 E HN 1.024 nan 8.360 nan 0.000 0.397 46 K N 0.808 121.208 120.400 0.002 0.000 3.077 46 K HA 0.012 4.332 4.320 0.000 0.000 0.269 46 K C 0.354 176.967 176.600 0.022 0.000 0.973 46 K CA 0.324 56.620 56.287 0.015 0.000 1.162 46 K CB 0.274 32.789 32.500 0.026 0.000 1.079 46 K HN -0.062 nan 8.250 nan 0.000 0.456 47 E N -0.806 119.403 120.200 0.015 0.000 3.562 47 E HA -0.238 4.112 4.350 0.000 0.000 0.298 47 E C -0.256 176.362 176.600 0.030 0.000 0.830 47 E CA 1.835 58.246 56.400 0.020 0.000 1.013 47 E CB -0.956 28.758 29.700 0.023 0.000 1.510 47 E HN 0.764 nan 8.360 nan 0.000 0.463 48 E N -1.966 118.255 120.200 0.034 0.000 2.449 48 E HA 0.664 5.014 4.350 0.000 0.000 0.278 48 E C 0.449 177.061 176.600 0.020 0.000 0.992 48 E CA 0.104 56.540 56.400 0.059 0.000 0.807 48 E CB 1.614 31.390 29.700 0.126 0.000 1.350 48 E HN 0.018 nan 8.360 nan 0.000 0.462 49 G N 0.329 109.122 108.800 -0.012 0.000 4.226 49 G HA2 0.108 4.068 3.960 0.000 0.000 0.220 49 G HA3 0.108 4.068 3.960 0.000 0.000 0.220 49 G C -0.543 174.049 174.900 -0.513 0.000 0.817 49 G CA 0.275 45.255 45.100 -0.201 0.000 0.879 49 G HN 0.569 nan 8.290 nan 0.000 0.669 50 T N 0.012 114.295 114.554 -0.453 0.000 3.159 50 T HA 0.736 5.086 4.350 0.000 0.000 0.343 50 T C -0.822 173.663 174.700 -0.360 0.000 1.364 50 T CA -0.571 61.209 62.100 -0.534 0.000 1.102 50 T CB 2.931 71.734 68.868 -0.109 0.000 1.263 50 T HN 0.315 nan 8.240 nan 0.000 0.477 51 R N 0.854 121.124 120.500 -0.383 0.000 3.121 51 R HA 0.906 5.246 4.340 0.000 0.000 0.242 51 R C -0.605 175.699 176.300 0.007 0.000 1.402 51 R CA -0.740 55.340 56.100 -0.033 0.000 1.042 51 R CB 0.580 31.034 30.300 0.257 0.000 1.410 51 R HN 0.448 nan 8.270 nan 0.000 0.494 52 L N -1.175 120.093 121.223 0.076 0.000 2.899 52 L HA 0.150 4.490 4.340 0.000 0.000 0.329 52 L C -1.100 175.822 176.870 0.087 0.000 1.061 52 L CA 0.780 55.659 54.840 0.065 0.000 1.569 52 L CB 0.175 42.253 42.059 0.032 0.000 2.617 52 L HN 0.744 nan 8.230 nan 0.000 0.549 53 D N 0.778 121.231 120.400 0.089 0.000 2.689 53 D HA -0.219 4.421 4.640 0.000 0.000 0.237 53 D C 1.335 177.683 176.300 0.080 0.000 1.148 53 D CA 1.035 55.088 54.000 0.088 0.000 0.656 53 D CB -0.852 40.011 40.800 0.105 0.000 1.050 53 D HN 0.434 nan 8.370 nan 0.000 0.426 54 L N -0.159 121.103 121.223 0.065 0.000 2.125 54 L HA -0.353 3.987 4.340 0.000 0.000 0.234 54 L C 2.234 179.145 176.870 0.069 0.000 1.110 54 L CA 2.494 57.370 54.840 0.059 0.000 0.832 54 L CB -0.615 41.470 42.059 0.043 0.000 0.922 54 L HN 0.238 nan 8.230 nan 0.000 0.449 55 D N -0.750 119.686 120.400 0.061 0.000 2.177 55 D HA -0.211 4.429 4.640 0.000 0.000 0.189 55 D C 2.320 178.669 176.300 0.083 0.000 1.002 55 D CA 1.421 55.455 54.000 0.057 0.000 0.845 55 D CB -0.070 40.753 40.800 0.038 0.000 0.960 55 D HN 0.120 nan 8.370 nan 0.000 0.447 56 R N 0.142 120.701 120.500 0.097 0.000 2.083 56 R HA -0.097 4.244 4.340 0.000 0.000 0.237 56 R C 2.361 178.793 176.300 0.219 0.000 1.137 56 R CA 0.534 56.722 56.100 0.146 0.000 0.951 56 R CB -0.987 29.410 30.300 0.163 0.000 0.851 56 R HN 0.359 nan 8.270 nan 0.000 0.434 57 I N 0.838 121.518 120.570 0.182 0.000 2.151 57 I HA -0.283 3.887 4.170 0.000 0.000 0.243 57 I C 2.420 178.643 176.117 0.177 0.000 1.080 57 I CA 1.587 62.997 61.300 0.184 0.000 1.339 57 I CB -1.364 36.703 38.000 0.112 0.000 1.039 57 I HN 0.088 nan 8.210 nan 0.000 0.409 58 A N 0.252 123.150 122.820 0.129 0.000 1.869 58 A HA -0.339 3.981 4.320 0.000 0.000 0.218 58 A C 2.283 179.936 177.584 0.114 0.000 1.203 58 A CA 2.485 54.584 52.037 0.103 0.000 0.638 58 A CB -1.282 17.765 19.000 0.078 0.000 0.831 58 A HN 0.583 nan 8.150 nan 0.000 0.450 59 H N -1.999 117.080 119.070 0.014 0.000 2.265 59 H HA -0.248 4.308 4.556 0.000 0.000 0.293 59 H C 1.915 177.216 175.328 -0.046 0.000 1.089 59 H CA 2.526 58.531 56.048 -0.072 0.000 1.244 59 H CB -0.572 29.081 29.762 -0.183 0.000 1.355 59 H HN 0.675 nan 8.280 nan 0.000 0.485 60 W N -0.250 121.017 121.300 -0.055 0.000 2.354 60 W HA -0.184 4.476 4.660 0.000 0.000 0.315 60 W C 2.775 179.241 176.519 -0.089 0.000 1.206 60 W CA 1.317 58.598 57.345 -0.106 0.000 1.290 60 W CB -0.456 29.010 29.460 0.011 0.000 1.152 60 W HN 0.049 nan 8.180 nan 0.000 0.489 61 V N 0.401 120.449 119.914 0.224 0.000 2.380 61 V HA -0.278 3.842 4.120 0.000 0.000 0.251 61 V C 2.226 178.358 176.094 0.064 0.000 1.063 61 V CA 2.022 64.393 62.300 0.118 0.000 1.055 61 V CB -1.686 30.187 31.823 0.083 0.000 0.657 61 V HN 0.425 nan 8.190 nan 0.000 0.455 62 G N -1.389 107.426 108.800 0.026 0.000 2.534 62 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 62 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 62 G C 1.322 176.202 174.900 -0.034 0.000 1.128 62 G CA 0.147 45.241 45.100 -0.009 0.000 0.784 62 G HN 0.579 nan 8.290 nan 0.000 0.542 63 Q N -0.446 119.328 119.800 -0.045 0.000 2.320 63 Q HA 0.317 4.657 4.340 0.000 0.000 0.201 63 Q C 1.140 177.180 176.000 0.066 0.000 0.910 63 Q CA 0.227 56.008 55.803 -0.036 0.000 0.946 63 Q CB 0.608 29.263 28.738 -0.138 0.000 1.062 63 Q HN 0.412 nan 8.270 nan 0.000 0.503 64 G N 0.686 109.527 108.800 0.068 0.000 2.226 64 G HA2 -0.132 3.828 3.960 0.000 0.000 0.176 64 G HA3 -0.132 3.828 3.960 0.000 0.000 0.176 64 G C -0.205 174.737 174.900 0.069 0.000 1.042 64 G CA -0.166 44.971 45.100 0.062 0.000 0.732 64 G HN 0.378 nan 8.290 nan 0.000 0.494 65 A N 0.367 123.237 122.820 0.083 0.000 2.276 65 A HA 0.750 5.070 4.320 0.000 0.000 0.300 65 A C 0.737 178.329 177.584 0.014 0.000 1.235 65 A CA 0.293 52.358 52.037 0.047 0.000 0.867 65 A CB 0.604 19.658 19.000 0.090 0.000 1.137 65 A HN 0.764 nan 8.150 nan 0.000 0.527 66 T N 4.073 118.619 114.554 -0.013 0.000 3.455 66 T HA 0.153 4.503 4.350 0.000 0.000 0.286 66 T C 0.446 175.129 174.700 -0.028 0.000 1.157 66 T CA 0.148 62.237 62.100 -0.018 0.000 1.090 66 T CB -1.153 67.701 68.868 -0.024 0.000 1.112 66 T HN 0.534 nan 8.240 nan 0.000 0.779 67 I N 4.309 124.867 120.570 -0.019 0.000 2.906 67 I HA -0.014 4.156 4.170 0.000 0.000 0.301 67 I C 0.965 177.056 176.117 -0.044 0.000 1.221 67 I CA 0.293 61.576 61.300 -0.028 0.000 1.435 67 I CB 0.160 38.148 38.000 -0.019 0.000 1.345 67 I HN 0.554 nan 8.210 nan 0.000 0.558 68 S N 5.099 120.764 115.700 -0.058 0.000 2.589 68 S HA 0.069 4.539 4.470 0.000 0.000 0.265 68 S C 0.962 175.511 174.600 -0.084 0.000 1.342 68 S CA -0.036 58.121 58.200 -0.072 0.000 1.005 68 S CB 0.660 63.808 63.200 -0.086 0.000 0.909 68 S HN 0.721 nan 8.310 nan 0.000 0.555 69 D N 1.242 121.588 120.400 -0.090 0.000 2.084 69 D HA -0.096 4.544 4.640 0.000 0.000 0.194 69 D C 2.057 178.279 176.300 -0.130 0.000 0.990 69 D CA 1.296 55.238 54.000 -0.096 0.000 0.826 69 D CB -0.308 40.439 40.800 -0.088 0.000 0.971 69 D HN 0.580 nan 8.370 nan 0.000 0.453 70 R N 1.291 121.690 120.500 -0.168 0.000 2.080 70 R HA -0.118 4.222 4.340 0.000 0.000 0.236 70 R C 2.261 178.403 176.300 -0.262 0.000 1.137 70 R CA 1.164 57.120 56.100 -0.238 0.000 0.943 70 R CB -1.115 29.000 30.300 -0.309 0.000 0.846 70 R HN 0.121 nan 8.270 nan 0.000 0.431 71 V N 0.611 120.392 119.914 -0.222 0.000 2.332 71 V HA -0.221 3.899 4.120 0.000 0.000 0.248 71 V C 2.057 178.060 176.094 -0.151 0.000 1.055 71 V CA 2.353 64.535 62.300 -0.196 0.000 1.038 71 V CB -0.883 30.865 31.823 -0.125 0.000 0.651 71 V HN 0.495 nan 8.190 nan 0.000 0.450 72 A N 0.067 122.816 122.820 -0.118 0.000 1.917 72 A HA -0.164 4.156 4.320 0.000 0.000 0.219 72 A C 2.510 180.037 177.584 -0.096 0.000 1.182 72 A CA 2.616 54.601 52.037 -0.086 0.000 0.633 72 A CB -1.240 17.717 19.000 -0.071 0.000 0.819 72 A HN 1.005 nan 8.150 nan 0.000 0.448 73 A N -0.044 122.701 122.820 -0.126 0.000 1.917 73 A HA -0.121 4.199 4.320 0.000 0.000 0.219 73 A C 2.167 179.677 177.584 -0.123 0.000 1.182 73 A CA 1.676 53.639 52.037 -0.123 0.000 0.633 73 A CB -0.705 18.203 19.000 -0.154 0.000 0.819 73 A HN 0.542 nan 8.150 nan 0.000 0.448 74 L N -0.578 120.544 121.223 -0.168 0.000 2.017 74 L HA -0.202 4.138 4.340 0.000 0.000 0.208 74 L C 2.500 179.325 176.870 -0.074 0.000 1.073 74 L CA 1.561 56.317 54.840 -0.140 0.000 0.745 74 L CB -0.892 41.052 42.059 -0.192 0.000 0.894 74 L HN 0.364 nan 8.230 nan 0.000 0.432 75 I N -0.120 120.411 120.570 -0.067 0.000 2.194 75 I HA -0.285 3.885 4.170 0.000 0.000 0.246 75 I C 2.622 178.722 176.117 -0.028 0.000 1.093 75 I CA 1.304 62.582 61.300 -0.035 0.000 1.355 75 I CB -0.455 37.528 38.000 -0.028 0.000 1.046 75 I HN 0.270 nan 8.210 nan 0.000 0.413 76 K N 0.912 121.289 120.400 -0.037 0.000 2.098 76 K HA -0.055 4.265 4.320 0.000 0.000 0.203 76 K C 1.896 178.481 176.600 -0.025 0.000 1.051 76 K CA 1.062 57.332 56.287 -0.029 0.000 0.957 76 K CB -0.395 32.086 32.500 -0.033 0.000 0.738 76 K HN 0.392 nan 8.250 nan 0.000 0.447 77 E N 0.904 121.084 120.200 -0.033 0.000 2.209 77 E HA -0.109 4.241 4.350 0.000 0.000 0.196 77 E C 0.494 177.086 176.600 -0.013 0.000 0.993 77 E CA 0.367 56.753 56.400 -0.023 0.000 0.819 77 E CB 0.144 29.827 29.700 -0.027 0.000 0.745 77 E HN -0.080 nan 8.360 nan 0.000 0.477 78 V N 2.408 122.314 119.914 -0.013 0.000 2.407 78 V HA 0.088 4.208 4.120 0.000 0.000 0.278 78 V C -0.651 175.441 176.094 -0.003 0.000 1.037 78 V CA -0.958 61.339 62.300 -0.005 0.000 0.900 78 V CB 1.060 32.881 31.823 -0.003 0.000 0.983 78 V HN 0.117 nan 8.190 nan 0.000 0.459 79 N N 5.848 124.548 118.700 0.001 0.000 2.412 79 N HA 0.103 4.843 4.740 0.000 0.000 0.258 79 N C -0.417 175.096 175.510 0.005 0.000 1.236 79 N CA 0.478 53.529 53.050 0.002 0.000 0.882 79 N CB 0.363 38.852 38.487 0.004 0.000 1.066 79 N HN 0.732 nan 8.380 nan 0.000 0.465 80 K N 0.895 121.298 120.400 0.004 0.000 2.740 80 K HA 0.483 4.803 4.320 0.000 0.000 0.246 80 K C -1.414 175.190 176.600 0.007 0.000 1.021 80 K CA -0.445 55.846 56.287 0.007 0.000 1.021 80 K CB 0.339 32.843 32.500 0.006 0.000 1.233 80 K HN 0.555 nan 8.250 nan 0.000 0.497 81 A N 2.283 125.108 122.820 0.008 0.000 2.602 81 A HA 0.586 4.906 4.320 0.000 0.000 0.238 81 A C -0.773 176.816 177.584 0.009 0.000 0.863 81 A CA 0.199 52.241 52.037 0.007 0.000 1.148 81 A CB 0.487 19.491 19.000 0.005 0.000 1.227 81 A HN 0.608 nan 8.150 nan 0.000 0.460 82 A N 0.000 122.826 122.820 0.011 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.044 52.037 0.011 0.000 0.836 82 A CB 0.000 19.007 19.000 0.012 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486