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 3df3_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 V N 5.877 125.747 119.914 -0.075 0.000 2.470 2 V HA 0.842 4.962 4.120 0.000 0.000 0.276 2 V C -0.011 175.997 176.094 -0.144 0.000 1.040 2 V CA 1.320 63.523 62.300 -0.163 0.000 1.008 2 V CB 0.534 32.203 31.823 -0.257 0.000 0.990 2 V HN 1.040 nan 8.190 nan 0.000 0.477 3 T N 4.903 119.366 114.554 -0.152 0.000 2.742 3 T HA 0.709 5.059 4.350 0.000 0.000 0.282 3 T C -0.585 174.039 174.700 -0.126 0.000 1.025 3 T CA -0.856 61.179 62.100 -0.109 0.000 1.020 3 T CB 1.754 70.580 68.868 -0.070 0.000 1.317 3 T HN 0.563 nan 8.240 nan 0.000 0.538 4 I N 1.759 122.279 120.570 -0.082 0.000 2.517 4 I HA 0.469 4.639 4.170 0.000 0.000 0.280 4 I C 0.203 176.284 176.117 -0.059 0.000 1.061 4 I CA -0.957 60.301 61.300 -0.069 0.000 1.091 4 I CB 1.358 39.334 38.000 -0.040 0.000 1.205 4 I HN 0.737 nan 8.210 nan 0.000 0.459 5 R N 4.920 125.388 120.500 -0.054 0.000 3.307 5 R HA 0.929 5.269 4.340 0.000 0.000 0.227 5 R C -1.302 174.975 176.300 -0.039 0.000 1.645 5 R CA -1.013 55.054 56.100 -0.056 0.000 1.015 5 R CB 0.843 31.114 30.300 -0.049 0.000 1.832 5 R HN 0.185 nan 8.270 nan 0.000 0.533 6 L N -0.696 120.510 121.223 -0.028 0.000 2.327 6 L HA 0.791 5.131 4.340 0.000 0.000 0.258 6 L C -1.102 175.807 176.870 0.065 0.000 1.024 6 L CA -0.809 54.053 54.840 0.038 0.000 0.825 6 L CB 2.181 44.274 42.059 0.056 0.000 1.386 6 L HN 0.907 nan 8.230 nan 0.000 0.417 7 A N 0.663 123.517 122.820 0.057 0.000 2.381 7 A HA 0.618 4.939 4.320 0.000 0.000 0.299 7 A C -0.683 176.764 177.584 -0.228 0.000 1.049 7 A CA -0.663 51.300 52.037 -0.123 0.000 0.715 7 A CB 1.198 19.979 19.000 -0.364 0.000 1.222 7 A HN 0.673 nan 8.150 nan 0.000 0.428 8 R N 2.617 123.020 120.500 -0.163 0.000 2.459 8 R HA 0.095 4.435 4.340 0.000 0.000 0.301 8 R C -0.719 175.465 176.300 -0.193 0.000 1.286 8 R CA -0.024 55.896 56.100 -0.300 0.000 1.046 8 R CB -0.168 29.984 30.300 -0.247 0.000 1.071 8 R HN 0.804 nan 8.270 nan 0.000 0.512 9 H N 2.318 121.394 119.070 0.011 0.000 2.507 9 H HA 0.199 4.755 4.556 0.000 0.000 0.294 9 H C 0.735 176.053 175.328 -0.016 0.000 1.064 9 H CA 0.214 56.266 56.048 0.006 0.000 1.138 9 H CB 0.852 30.617 29.762 0.005 0.000 1.515 9 H HN 0.701 nan 8.280 nan 0.000 0.547 10 G N -0.311 108.549 108.800 0.101 0.000 2.568 10 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 10 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 10 G C 0.143 175.061 174.900 0.030 0.000 1.347 10 G CA 0.001 45.153 45.100 0.086 0.000 1.039 10 G HN 0.358 nan 8.290 nan 0.000 0.523 11 A N -0.595 122.241 122.820 0.028 0.000 2.296 11 A HA 0.549 4.869 4.320 0.000 0.000 0.276 11 A C 0.752 178.342 177.584 0.010 0.000 1.356 11 A CA -0.309 51.736 52.037 0.013 0.000 0.825 11 A CB 0.212 19.220 19.000 0.013 0.000 1.308 11 A HN 0.468 nan 8.150 nan 0.000 0.515 12 K N 0.395 120.800 120.400 0.010 0.000 2.379 12 K HA 0.116 4.436 4.320 0.000 0.000 0.284 12 K C -0.086 176.521 176.600 0.011 0.000 1.044 12 K CA 0.335 56.628 56.287 0.010 0.000 0.974 12 K CB 0.299 32.806 32.500 0.010 0.000 0.962 12 K HN 0.689 nan 8.250 nan 0.000 0.474 13 K N 1.821 122.229 120.400 0.012 0.000 3.596 13 K HA -0.228 4.092 4.320 0.000 0.000 0.295 13 K C -0.267 176.342 176.600 0.015 0.000 1.230 13 K CA 1.471 57.768 56.287 0.017 0.000 1.029 13 K CB -0.571 31.940 32.500 0.018 0.000 1.303 13 K HN 0.643 nan 8.250 nan 0.000 0.442 14 R N 1.122 121.628 120.500 0.011 0.000 2.505 14 R HA 0.224 4.564 4.340 0.000 0.000 0.284 14 R C -2.415 173.888 176.300 0.006 0.000 1.324 14 R CA -1.556 54.553 56.100 0.016 0.000 1.432 14 R CB 1.267 31.587 30.300 0.034 0.000 1.107 14 R HN 0.075 nan 8.270 nan 0.000 0.587 15 P HA 0.056 nan 4.420 nan 0.000 0.275 15 P C -0.469 176.785 177.300 -0.077 0.000 1.270 15 P CA -0.097 62.878 63.100 -0.208 0.000 0.791 15 P CB 0.756 32.137 31.700 -0.531 0.000 1.089 16 F N -1.486 118.270 119.950 -0.324 0.000 2.457 16 F HA 0.260 4.787 4.527 0.000 0.000 0.384 16 F C -0.535 175.264 175.800 -0.002 0.000 1.464 16 F CA -0.554 57.395 58.000 -0.085 0.000 1.060 16 F CB -0.492 38.512 39.000 0.006 0.000 1.699 16 F HN 0.050 nan 8.300 nan 0.000 0.497 17 Y N 1.768 122.201 120.300 0.223 0.000 2.839 17 Y HA -0.105 4.445 4.550 0.000 0.000 0.381 17 Y C 0.944 177.004 175.900 0.268 0.000 1.362 17 Y CA 0.740 58.960 58.100 0.200 0.000 1.750 17 Y CB -0.012 38.571 38.460 0.205 0.000 1.227 17 Y HN 0.372 nan 8.280 nan 0.000 0.504 18 Q N 3.185 123.195 119.800 0.350 0.000 2.303 18 Q HA 0.423 4.763 4.340 0.000 0.000 0.257 18 Q C -0.790 175.327 176.000 0.195 0.000 0.941 18 Q CA -0.718 55.304 55.803 0.365 0.000 0.931 18 Q CB 0.858 29.841 28.738 0.409 0.000 1.215 18 Q HN 0.531 nan 8.270 nan 0.000 0.437 19 V N 3.819 123.845 119.914 0.187 0.000 2.963 19 V HA 0.316 4.436 4.120 0.000 0.000 0.306 19 V C -0.032 176.068 176.094 0.010 0.000 1.077 19 V CA -0.039 62.308 62.300 0.078 0.000 1.124 19 V CB 1.222 33.092 31.823 0.077 0.000 0.987 19 V HN 0.649 nan 8.190 nan 0.000 0.487 20 V N 3.999 123.890 119.914 -0.038 0.000 2.963 20 V HA 0.283 4.403 4.120 0.000 0.000 0.272 20 V C -0.836 175.216 176.094 -0.070 0.000 1.559 20 V CA -0.556 61.684 62.300 -0.100 0.000 0.959 20 V CB 2.281 33.911 31.823 -0.322 0.000 1.202 20 V HN 0.609 nan 8.190 nan 0.000 0.447 21 V N 6.439 126.311 119.914 -0.070 0.000 2.439 21 V HA 0.829 4.949 4.120 0.000 0.000 0.271 21 V C 0.744 176.738 176.094 -0.167 0.000 1.040 21 V CA 0.987 63.164 62.300 -0.204 0.000 1.002 21 V CB 0.531 32.076 31.823 -0.463 0.000 1.000 21 V HN 1.408 nan 8.190 nan 0.000 0.477 22 A N 4.289 127.016 122.820 -0.156 0.000 2.567 22 A HA 0.642 4.962 4.320 0.000 0.000 0.289 22 A C -0.881 176.632 177.584 -0.118 0.000 1.177 22 A CA -0.679 51.312 52.037 -0.075 0.000 0.694 22 A CB 1.393 20.436 19.000 0.072 0.000 1.292 22 A HN 0.670 nan 8.150 nan 0.000 0.425 23 D N 0.084 120.442 120.400 -0.070 0.000 2.264 23 D HA 0.285 4.925 4.640 0.000 0.000 0.249 23 D C 1.270 177.549 176.300 -0.036 0.000 1.070 23 D CA 0.522 54.484 54.000 -0.064 0.000 0.912 23 D CB 1.974 42.746 40.800 -0.046 0.000 1.193 23 D HN 0.420 nan 8.370 nan 0.000 0.427 24 S N 3.610 119.288 115.700 -0.037 0.000 2.414 24 S HA -0.293 4.177 4.470 0.000 0.000 0.225 24 S C 1.837 176.430 174.600 -0.013 0.000 1.041 24 S CA 1.713 59.898 58.200 -0.025 0.000 1.114 24 S CB -0.104 63.083 63.200 -0.023 0.000 1.064 24 S HN 0.589 nan 8.310 nan 0.000 0.420 25 R N 1.789 122.283 120.500 -0.010 0.000 2.159 25 R HA -0.014 4.326 4.340 0.000 0.000 0.252 25 R C 0.938 177.239 176.300 0.002 0.000 1.144 25 R CA 1.321 57.418 56.100 -0.004 0.000 0.961 25 R CB -1.496 28.801 30.300 -0.004 0.000 0.877 25 R HN 0.633 nan 8.270 nan 0.000 0.444 26 N N 0.519 119.221 118.700 0.003 0.000 2.294 26 N HA 0.054 4.794 4.740 0.000 0.000 0.263 26 N C -0.506 175.020 175.510 0.027 0.000 1.281 26 N CA -0.056 53.003 53.050 0.016 0.000 0.846 26 N CB 0.425 38.924 38.487 0.021 0.000 1.061 26 N HN 0.371 nan 8.380 nan 0.000 0.478 27 A N 2.968 125.808 122.820 0.033 0.000 2.466 27 A HA 0.025 4.345 4.320 0.000 0.000 0.238 27 A C 1.234 178.851 177.584 0.055 0.000 1.074 27 A CA -0.368 51.692 52.037 0.038 0.000 0.774 27 A CB 0.456 19.479 19.000 0.039 0.000 1.015 27 A HN 0.880 nan 8.150 nan 0.000 0.498 28 R N 2.215 122.741 120.500 0.043 0.000 2.196 28 R HA -0.210 4.130 4.340 0.000 0.000 0.234 28 R C 0.888 177.230 176.300 0.069 0.000 1.113 28 R CA 2.263 58.389 56.100 0.042 0.000 0.899 28 R CB -0.962 29.355 30.300 0.028 0.000 0.863 28 R HN 0.745 nan 8.270 nan 0.000 0.430 29 N N 1.355 120.097 118.700 0.070 0.000 2.567 29 N HA 0.037 4.777 4.740 0.000 0.000 0.195 29 N C 0.688 176.317 175.510 0.198 0.000 1.242 29 N CA 0.937 54.069 53.050 0.137 0.000 0.884 29 N CB 0.119 38.682 38.487 0.128 0.000 1.007 29 N HN 0.503 nan 8.380 nan 0.000 0.450 30 G N 0.229 109.121 108.800 0.154 0.000 2.531 30 G HA2 0.119 4.079 3.960 0.000 0.000 0.253 30 G HA3 0.119 4.079 3.960 0.000 0.000 0.253 30 G C 0.185 175.184 174.900 0.166 0.000 1.439 30 G CA -0.502 44.675 45.100 0.129 0.000 1.056 30 G HN 0.105 nan 8.290 nan 0.000 0.555 31 R N -0.605 119.929 120.500 0.056 0.000 2.698 31 R HA 0.255 4.595 4.340 0.000 0.000 0.266 31 R C -0.821 175.509 176.300 0.049 0.000 1.026 31 R CA 0.393 56.459 56.100 -0.056 0.000 1.102 31 R CB -0.091 30.158 30.300 -0.085 0.000 0.978 31 R HN 0.429 nan 8.270 nan 0.000 0.436 32 F N 0.844 120.800 119.950 0.009 0.000 2.645 32 F HA 0.385 4.912 4.527 0.000 0.000 0.310 32 F C 0.243 176.034 175.800 -0.015 0.000 1.102 32 F CA -1.196 56.797 58.000 -0.011 0.000 0.952 32 F CB 0.716 39.724 39.000 0.013 0.000 1.326 32 F HN 0.283 nan 8.300 nan 0.000 0.456 33 I N 0.504 121.192 120.570 0.197 0.000 2.146 33 I HA -0.038 4.132 4.170 0.000 0.000 0.231 33 I C 0.326 176.626 176.117 0.304 0.000 1.063 33 I CA 0.950 62.323 61.300 0.121 0.000 1.340 33 I CB -0.141 37.815 38.000 -0.074 0.000 1.100 33 I HN 0.760 nan 8.210 nan 0.000 0.403 34 E N 1.270 121.668 120.200 0.330 0.000 2.275 34 E HA 0.330 4.680 4.350 0.000 0.000 0.270 34 E C -0.553 176.182 176.600 0.225 0.000 0.882 34 E CA -0.911 55.702 56.400 0.354 0.000 0.758 34 E CB 1.796 31.712 29.700 0.359 0.000 1.195 34 E HN 0.016 nan 8.360 nan 0.000 0.419 35 R N 3.013 123.606 120.500 0.156 0.000 2.357 35 R HA 0.150 4.490 4.340 0.000 0.000 0.330 35 R C -1.192 175.143 176.300 0.058 0.000 1.102 35 R CA -0.124 55.940 56.100 -0.059 0.000 0.974 35 R CB 0.500 30.727 30.300 -0.121 0.000 1.002 35 R HN 0.513 nan 8.270 nan 0.000 0.463 36 V N 5.494 125.450 119.914 0.070 0.000 2.347 36 V HA 0.557 4.677 4.120 0.000 0.000 0.280 36 V C 0.425 176.595 176.094 0.127 0.000 1.021 36 V CA 0.725 63.096 62.300 0.118 0.000 0.847 36 V CB 0.825 32.736 31.823 0.146 0.000 0.990 36 V HN 1.042 nan 8.190 nan 0.000 0.444 37 G N 5.977 114.876 108.800 0.166 0.000 2.914 37 G HA2 -0.188 3.772 3.960 0.000 0.000 0.254 37 G HA3 -0.188 3.772 3.960 0.000 0.000 0.254 37 G C -0.734 174.369 174.900 0.337 0.000 1.449 37 G CA 0.668 45.910 45.100 0.237 0.000 0.925 37 G HN 2.143 nan 8.290 nan 0.000 0.555 38 F N -2.789 117.233 119.950 0.121 0.000 3.129 38 F HA 0.908 5.435 4.527 0.000 0.000 0.326 38 F C -0.825 175.111 175.800 0.227 0.000 1.202 38 F CA -0.952 57.151 58.000 0.171 0.000 0.929 38 F CB 1.414 40.539 39.000 0.209 0.000 1.473 38 F HN 1.257 nan 8.300 nan 0.000 0.512 39 F N 1.056 120.741 119.950 -0.442 0.000 2.773 39 F HA 0.557 5.084 4.527 0.000 0.000 0.314 39 F C -2.187 173.326 175.800 -0.478 0.000 1.160 39 F CA -0.810 56.837 58.000 -0.587 0.000 0.920 39 F CB 2.014 40.876 39.000 -0.230 0.000 1.323 39 F HN 0.844 nan 8.300 nan 0.000 0.457 40 N N 2.775 120.336 118.700 -1.898 0.000 2.648 40 N HA 0.424 5.164 4.740 0.000 0.000 0.272 40 N C -2.818 171.873 175.510 -1.365 0.000 1.118 40 N CA -1.199 51.024 53.050 -1.378 0.000 0.973 40 N CB 2.673 40.530 38.487 -1.050 0.000 1.565 40 N HN 0.278 nan 8.380 nan 0.000 0.542 41 P HA 0.164 nan 4.420 nan 0.000 0.256 41 P C -0.166 177.052 177.300 -0.137 0.000 1.384 41 P CA 0.147 63.132 63.100 -0.192 0.000 0.879 41 P CB 0.391 32.238 31.700 0.245 0.000 1.403 42 I N -1.005 119.431 120.570 -0.223 0.000 3.864 42 I HA 0.347 4.517 4.170 0.000 0.000 0.270 42 I C 1.455 177.500 176.117 -0.121 0.000 0.836 42 I CA 0.367 61.596 61.300 -0.119 0.000 2.547 42 I CB -0.817 37.140 38.000 -0.072 0.000 1.542 42 I HN 0.037 nan 8.210 nan 0.000 0.494 43 A N 1.668 124.424 122.820 -0.105 0.000 5.581 43 A HA -0.238 4.082 4.320 0.000 0.000 0.286 43 A C 0.609 178.176 177.584 -0.028 0.000 2.048 43 A CA 2.353 54.352 52.037 -0.062 0.000 0.715 43 A CB -1.888 17.051 19.000 -0.101 0.000 1.192 43 A HN 1.590 nan 8.150 nan 0.000 0.364 44 S N -2.218 113.467 115.700 -0.024 0.000 3.750 44 S HA 0.407 4.877 4.470 0.000 0.000 0.117 44 S C -0.125 174.469 174.600 -0.010 0.000 0.847 44 S CA 1.332 59.525 58.200 -0.012 0.000 0.850 44 S CB 0.187 63.387 63.200 0.000 0.000 1.149 44 S HN 2.358 nan 8.310 nan 0.000 0.694 45 E N 2.559 122.747 120.200 -0.019 0.000 2.440 45 E HA -0.211 4.139 4.350 0.000 0.000 0.246 45 E C 0.277 176.876 176.600 -0.003 0.000 1.165 45 E CA 1.280 57.671 56.400 -0.014 0.000 0.726 45 E CB -1.488 28.207 29.700 -0.009 0.000 1.271 45 E HN 1.024 nan 8.360 nan 0.000 0.397 46 K N 0.818 121.219 120.400 0.001 0.000 3.077 46 K HA 0.008 4.328 4.320 0.000 0.000 0.269 46 K C 0.368 176.981 176.600 0.021 0.000 0.973 46 K CA 0.345 56.641 56.287 0.015 0.000 1.162 46 K CB 0.268 32.784 32.500 0.026 0.000 1.079 46 K HN -0.061 nan 8.250 nan 0.000 0.456 47 E N -0.841 119.368 120.200 0.014 0.000 3.562 47 E HA -0.241 4.109 4.350 0.000 0.000 0.298 47 E C -0.242 176.374 176.600 0.028 0.000 0.830 47 E CA 1.872 58.283 56.400 0.018 0.000 1.013 47 E CB -0.924 28.789 29.700 0.022 0.000 1.510 47 E HN 0.767 nan 8.360 nan 0.000 0.463 48 E N -1.887 118.332 120.200 0.032 0.000 2.433 48 E HA 0.661 5.011 4.350 0.000 0.000 0.278 48 E C 0.447 177.056 176.600 0.015 0.000 0.976 48 E CA 0.079 56.513 56.400 0.056 0.000 0.793 48 E CB 1.685 31.459 29.700 0.123 0.000 1.311 48 E HN 0.016 nan 8.360 nan 0.000 0.460 49 G N 0.438 109.223 108.800 -0.024 0.000 4.362 49 G HA2 0.115 4.075 3.960 0.000 0.000 0.220 49 G HA3 0.115 4.075 3.960 0.000 0.000 0.220 49 G C -0.554 174.027 174.900 -0.531 0.000 0.795 49 G CA 0.273 45.242 45.100 -0.219 0.000 0.920 49 G HN 0.570 nan 8.290 nan 0.000 0.715 50 T N -0.017 114.262 114.554 -0.458 0.000 3.047 50 T HA 0.734 5.084 4.350 0.000 0.000 0.340 50 T C -0.844 173.649 174.700 -0.344 0.000 1.421 50 T CA -0.576 61.205 62.100 -0.531 0.000 1.090 50 T CB 2.927 71.722 68.868 -0.122 0.000 1.292 50 T HN 0.313 nan 8.240 nan 0.000 0.480 51 R N 0.825 121.110 120.500 -0.359 0.000 3.080 51 R HA 0.906 5.246 4.340 0.000 0.000 0.248 51 R C -0.628 175.682 176.300 0.015 0.000 1.324 51 R CA -0.736 55.353 56.100 -0.018 0.000 1.036 51 R CB 0.593 31.056 30.300 0.272 0.000 1.360 51 R HN 0.448 nan 8.270 nan 0.000 0.479 52 L N -1.132 120.139 121.223 0.081 0.000 2.899 52 L HA 0.152 4.492 4.340 0.000 0.000 0.329 52 L C -1.077 175.847 176.870 0.089 0.000 1.061 52 L CA 0.797 55.679 54.840 0.069 0.000 1.569 52 L CB 0.183 42.263 42.059 0.035 0.000 2.617 52 L HN 0.747 nan 8.230 nan 0.000 0.549 53 D N 0.742 121.196 120.400 0.090 0.000 2.689 53 D HA -0.221 4.420 4.640 0.000 0.000 0.237 53 D C 1.335 177.684 176.300 0.081 0.000 1.148 53 D CA 1.038 55.091 54.000 0.088 0.000 0.656 53 D CB -0.869 39.994 40.800 0.105 0.000 1.050 53 D HN 0.434 nan 8.370 nan 0.000 0.426 54 L N -0.201 121.061 121.223 0.065 0.000 2.143 54 L HA -0.355 3.985 4.340 0.000 0.000 0.231 54 L C 2.233 179.145 176.870 0.069 0.000 1.106 54 L CA 2.501 57.377 54.840 0.060 0.000 0.827 54 L CB -0.624 41.461 42.059 0.044 0.000 0.915 54 L HN 0.234 nan 8.230 nan 0.000 0.448 55 D N -0.757 119.680 120.400 0.060 0.000 2.177 55 D HA -0.209 4.431 4.640 0.000 0.000 0.189 55 D C 2.325 178.673 176.300 0.081 0.000 1.002 55 D CA 1.407 55.441 54.000 0.056 0.000 0.845 55 D CB -0.065 40.758 40.800 0.037 0.000 0.960 55 D HN 0.123 nan 8.370 nan 0.000 0.447 56 R N 0.133 120.690 120.500 0.096 0.000 2.091 56 R HA -0.084 4.256 4.340 0.000 0.000 0.238 56 R C 2.360 178.790 176.300 0.216 0.000 1.136 56 R CA 0.499 56.685 56.100 0.144 0.000 0.959 56 R CB -0.951 29.445 30.300 0.161 0.000 0.856 56 R HN 0.357 nan 8.270 nan 0.000 0.437 57 I N 0.848 121.526 120.570 0.181 0.000 2.151 57 I HA -0.279 3.891 4.170 0.000 0.000 0.243 57 I C 2.414 178.636 176.117 0.175 0.000 1.080 57 I CA 1.570 62.980 61.300 0.182 0.000 1.339 57 I CB -1.336 36.731 38.000 0.112 0.000 1.039 57 I HN 0.083 nan 8.210 nan 0.000 0.409 58 A N 0.253 123.150 122.820 0.129 0.000 1.859 58 A HA -0.337 3.983 4.320 0.000 0.000 0.217 58 A C 2.281 179.934 177.584 0.114 0.000 1.198 58 A CA 2.467 54.565 52.037 0.102 0.000 0.629 58 A CB -1.268 17.779 19.000 0.078 0.000 0.830 58 A HN 0.579 nan 8.150 nan 0.000 0.446 59 H N -1.983 117.095 119.070 0.013 0.000 2.265 59 H HA -0.248 4.308 4.556 0.000 0.000 0.293 59 H C 1.918 177.221 175.328 -0.042 0.000 1.089 59 H CA 2.522 58.527 56.048 -0.072 0.000 1.244 59 H CB -0.583 29.069 29.762 -0.185 0.000 1.355 59 H HN 0.674 nan 8.280 nan 0.000 0.485 60 W N -0.229 121.037 121.300 -0.057 0.000 2.354 60 W HA -0.193 4.467 4.660 0.000 0.000 0.315 60 W C 2.778 179.243 176.519 -0.090 0.000 1.206 60 W CA 1.334 58.614 57.345 -0.109 0.000 1.290 60 W CB -0.469 28.997 29.460 0.009 0.000 1.152 60 W HN 0.052 nan 8.180 nan 0.000 0.489 61 V N 0.427 120.476 119.914 0.225 0.000 2.324 61 V HA -0.285 3.835 4.120 0.000 0.000 0.250 61 V C 2.236 178.369 176.094 0.065 0.000 1.060 61 V CA 2.033 64.404 62.300 0.118 0.000 1.042 61 V CB -1.713 30.160 31.823 0.083 0.000 0.650 61 V HN 0.429 nan 8.190 nan 0.000 0.450 62 G N -1.356 107.461 108.800 0.028 0.000 2.534 62 G HA2 -0.169 3.792 3.960 0.000 0.000 0.217 62 G HA3 -0.169 3.792 3.960 0.000 0.000 0.217 62 G C 1.330 176.212 174.900 -0.030 0.000 1.128 62 G CA 0.184 45.279 45.100 -0.007 0.000 0.784 62 G HN 0.584 nan 8.290 nan 0.000 0.542 63 Q N -0.425 119.351 119.800 -0.040 0.000 2.320 63 Q HA 0.317 4.657 4.340 0.000 0.000 0.201 63 Q C 1.133 177.175 176.000 0.070 0.000 0.910 63 Q CA 0.224 56.009 55.803 -0.029 0.000 0.946 63 Q CB 0.575 29.240 28.738 -0.122 0.000 1.062 63 Q HN 0.414 nan 8.270 nan 0.000 0.503 64 G N 0.692 109.534 108.800 0.069 0.000 2.226 64 G HA2 -0.131 3.829 3.960 0.000 0.000 0.176 64 G HA3 -0.131 3.829 3.960 0.000 0.000 0.176 64 G C -0.218 174.722 174.900 0.067 0.000 1.042 64 G CA -0.160 44.976 45.100 0.061 0.000 0.732 64 G HN 0.380 nan 8.290 nan 0.000 0.494 65 A N 0.366 123.234 122.820 0.079 0.000 2.260 65 A HA 0.755 5.075 4.320 0.000 0.000 0.308 65 A C 0.734 178.325 177.584 0.011 0.000 1.254 65 A CA 0.271 52.333 52.037 0.042 0.000 0.874 65 A CB 0.621 19.672 19.000 0.084 0.000 1.153 65 A HN 0.773 nan 8.150 nan 0.000 0.527 66 T N 4.056 118.601 114.554 -0.015 0.000 3.455 66 T HA 0.150 4.500 4.350 0.000 0.000 0.286 66 T C 0.444 175.127 174.700 -0.029 0.000 1.157 66 T CA 0.154 62.242 62.100 -0.020 0.000 1.090 66 T CB -1.156 67.697 68.868 -0.025 0.000 1.112 66 T HN 0.532 nan 8.240 nan 0.000 0.779 67 I N 4.329 124.887 120.570 -0.020 0.000 2.828 67 I HA -0.014 4.156 4.170 0.000 0.000 0.292 67 I C 0.976 177.067 176.117 -0.045 0.000 1.206 67 I CA 0.284 61.567 61.300 -0.028 0.000 1.420 67 I CB 0.134 38.123 38.000 -0.019 0.000 1.368 67 I HN 0.558 nan 8.210 nan 0.000 0.556 68 S N 5.092 120.757 115.700 -0.058 0.000 2.580 68 S HA 0.061 4.531 4.470 0.000 0.000 0.266 68 S C 0.967 175.517 174.600 -0.084 0.000 1.354 68 S CA -0.014 58.143 58.200 -0.072 0.000 1.008 68 S CB 0.638 63.787 63.200 -0.086 0.000 0.898 68 S HN 0.720 nan 8.310 nan 0.000 0.555 69 D N 1.196 121.542 120.400 -0.090 0.000 2.084 69 D HA -0.092 4.548 4.640 0.000 0.000 0.196 69 D C 2.066 178.287 176.300 -0.131 0.000 0.985 69 D CA 1.294 55.237 54.000 -0.096 0.000 0.826 69 D CB -0.319 40.428 40.800 -0.089 0.000 0.978 69 D HN 0.580 nan 8.370 nan 0.000 0.456 70 R N 1.286 121.684 120.500 -0.170 0.000 2.080 70 R HA -0.119 4.221 4.340 0.000 0.000 0.236 70 R C 2.261 178.403 176.300 -0.263 0.000 1.137 70 R CA 1.173 57.128 56.100 -0.241 0.000 0.943 70 R CB -1.118 28.994 30.300 -0.315 0.000 0.846 70 R HN 0.119 nan 8.270 nan 0.000 0.431 71 V N 0.613 120.394 119.914 -0.223 0.000 2.332 71 V HA -0.226 3.894 4.120 0.000 0.000 0.248 71 V C 2.060 178.065 176.094 -0.148 0.000 1.055 71 V CA 2.367 64.551 62.300 -0.194 0.000 1.038 71 V CB -0.887 30.862 31.823 -0.124 0.000 0.651 71 V HN 0.498 nan 8.190 nan 0.000 0.450 72 A N 0.015 122.766 122.820 -0.116 0.000 1.917 72 A HA -0.157 4.163 4.320 0.000 0.000 0.219 72 A C 2.500 180.028 177.584 -0.094 0.000 1.182 72 A CA 2.570 54.556 52.037 -0.085 0.000 0.633 72 A CB -1.203 17.755 19.000 -0.070 0.000 0.819 72 A HN 0.995 nan 8.150 nan 0.000 0.448 73 A N -0.030 122.715 122.820 -0.124 0.000 1.908 73 A HA -0.108 4.212 4.320 0.000 0.000 0.218 73 A C 2.163 179.676 177.584 -0.119 0.000 1.181 73 A CA 1.641 53.605 52.037 -0.121 0.000 0.627 73 A CB -0.688 18.221 19.000 -0.153 0.000 0.818 73 A HN 0.538 nan 8.150 nan 0.000 0.445 74 L N -0.552 120.573 121.223 -0.162 0.000 2.017 74 L HA -0.203 4.137 4.340 0.000 0.000 0.208 74 L C 2.499 179.327 176.870 -0.069 0.000 1.073 74 L CA 1.563 56.323 54.840 -0.132 0.000 0.745 74 L CB -0.901 41.051 42.059 -0.178 0.000 0.894 74 L HN 0.362 nan 8.230 nan 0.000 0.432 75 I N -0.114 120.419 120.570 -0.062 0.000 2.194 75 I HA -0.286 3.884 4.170 0.000 0.000 0.246 75 I C 2.625 178.726 176.117 -0.026 0.000 1.093 75 I CA 1.307 62.587 61.300 -0.033 0.000 1.355 75 I CB -0.459 37.525 38.000 -0.026 0.000 1.046 75 I HN 0.271 nan 8.210 nan 0.000 0.413 76 K N 0.909 121.288 120.400 -0.035 0.000 2.076 76 K HA -0.057 4.263 4.320 0.000 0.000 0.204 76 K C 1.897 178.482 176.600 -0.024 0.000 1.051 76 K CA 1.070 57.341 56.287 -0.027 0.000 0.949 76 K CB -0.392 32.089 32.500 -0.032 0.000 0.726 76 K HN 0.396 nan 8.250 nan 0.000 0.443 77 E N 0.884 121.065 120.200 -0.031 0.000 2.209 77 E HA -0.108 4.242 4.350 0.000 0.000 0.196 77 E C 0.482 177.076 176.600 -0.011 0.000 0.993 77 E CA 0.365 56.752 56.400 -0.022 0.000 0.819 77 E CB 0.152 29.837 29.700 -0.025 0.000 0.745 77 E HN -0.082 nan 8.360 nan 0.000 0.477 78 V N 2.276 122.183 119.914 -0.011 0.000 2.407 78 V HA 0.096 4.216 4.120 0.000 0.000 0.278 78 V C -0.276 175.817 176.094 -0.002 0.000 1.037 78 V CA -0.884 61.414 62.300 -0.003 0.000 0.900 78 V CB 1.014 32.836 31.823 -0.001 0.000 0.983 78 V HN 0.111 nan 8.190 nan 0.000 0.459 79 N N 5.732 124.433 118.700 0.001 0.000 2.260 79 N HA 0.307 5.047 4.740 0.000 0.000 0.230 79 N C -0.457 175.056 175.510 0.006 0.000 1.323 79 N CA 0.067 53.119 53.050 0.003 0.000 0.897 79 N CB 0.376 38.865 38.487 0.004 0.000 1.146 79 N HN 0.716 nan 8.380 nan 0.000 0.460 80 K N 0.000 120.403 120.400 0.006 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.292 56.287 0.008 0.000 0.838 80 K CB 0.000 32.505 32.500 0.008 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543