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 2x9r_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 3.474 122.178 118.700 0.006 0.000 2.036 9 N HA -0.095 4.645 4.740 -0.000 0.000 0.288 9 N C -0.612 174.903 175.510 0.008 0.000 1.293 9 N CA 1.032 54.087 53.050 0.008 0.000 0.808 9 N CB 0.586 39.078 38.487 0.008 0.000 1.040 9 N HN 0.210 nan 8.380 nan 0.000 0.489 10 L N 1.863 123.092 121.223 0.010 0.000 2.518 10 L HA 0.114 4.454 4.340 -0.000 0.000 0.262 10 L C 0.322 177.200 176.870 0.013 0.000 0.982 10 L CA -0.366 54.479 54.840 0.009 0.000 0.873 10 L CB 0.980 43.043 42.059 0.006 0.000 1.198 10 L HN 0.373 nan 8.230 nan 0.000 0.427 11 S N 2.781 118.489 115.700 0.013 0.000 3.062 11 S HA -0.093 4.377 4.470 -0.000 0.000 0.248 11 S C 1.525 176.136 174.600 0.019 0.000 1.015 11 S CA 0.776 58.985 58.200 0.016 0.000 1.109 11 S CB -0.212 62.995 63.200 0.012 0.000 0.850 11 S HN 0.716 nan 8.310 nan 0.000 0.531 12 A N 0.343 123.175 122.820 0.020 0.000 2.208 12 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 12 A C 1.720 179.328 177.584 0.041 0.000 1.161 12 A CA 0.250 52.301 52.037 0.022 0.000 0.782 12 A CB -0.272 18.735 19.000 0.012 0.000 0.816 12 A HN 0.515 nan 8.150 nan 0.000 0.477 13 L N 0.097 121.349 121.223 0.048 0.000 2.127 13 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 13 L C 2.353 179.268 176.870 0.075 0.000 1.089 13 L CA 2.033 56.920 54.840 0.079 0.000 0.757 13 L CB -0.540 41.554 42.059 0.058 0.000 0.899 13 L HN 0.447 nan 8.230 nan 0.000 0.434 14 K N -0.150 120.277 120.400 0.045 0.000 2.074 14 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 14 K C 2.384 179.011 176.600 0.044 0.000 1.048 14 K CA 1.252 57.558 56.287 0.032 0.000 0.926 14 K CB 0.015 32.528 32.500 0.021 0.000 0.713 14 K HN 0.115 nan 8.250 nan 0.000 0.444 15 R N -0.105 120.428 120.500 0.055 0.000 2.096 15 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 15 R C 2.243 178.610 176.300 0.111 0.000 1.127 15 R CA 1.578 57.715 56.100 0.061 0.000 0.968 15 R CB -0.886 29.441 30.300 0.045 0.000 0.861 15 R HN 0.598 nan 8.270 nan 0.000 0.440 16 H N 0.590 119.660 119.070 0.001 0.000 2.284 16 H HA 0.000 4.556 4.556 -0.000 0.000 0.304 16 H C 2.013 177.342 175.328 0.002 0.000 1.069 16 H CA 1.230 57.279 56.048 0.001 0.000 1.327 16 H CB 0.301 30.064 29.762 0.001 0.000 1.387 16 H HN 0.050 nan 8.280 nan 0.000 0.498 17 R N 0.371 120.846 120.500 -0.041 0.000 2.103 17 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 17 R C 2.604 178.870 176.300 -0.056 0.000 1.142 17 R CA 1.904 57.934 56.100 -0.118 0.000 0.960 17 R CB -0.384 29.879 30.300 -0.062 0.000 0.858 17 R HN 0.541 nan 8.270 nan 0.000 0.439 18 Q N 0.345 120.142 119.800 -0.005 0.000 2.046 18 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 18 Q C 2.240 178.249 176.000 0.015 0.000 0.975 18 Q CA 1.831 57.638 55.803 0.006 0.000 0.836 18 Q CB -0.067 28.682 28.738 0.018 0.000 0.896 18 Q HN 0.230 nan 8.270 nan 0.000 0.428 19 S N 0.072 115.798 115.700 0.043 0.000 2.365 19 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 19 S C 1.933 176.556 174.600 0.039 0.000 1.039 19 S CA 1.452 59.688 58.200 0.059 0.000 1.033 19 S CB -0.431 62.841 63.200 0.121 0.000 0.887 19 S HN 0.448 nan 8.310 nan 0.000 0.447 20 L N 0.841 122.070 121.223 0.011 0.000 1.989 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 20 L C 2.731 179.592 176.870 -0.014 0.000 1.071 20 L CA 1.894 56.723 54.840 -0.019 0.000 0.749 20 L CB -0.653 41.347 42.059 -0.099 0.000 0.890 20 L HN 0.320 nan 8.230 nan 0.000 0.431 21 K N -0.200 120.188 120.400 -0.021 0.000 2.103 21 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 21 K C 2.244 178.843 176.600 -0.001 0.000 1.048 21 K CA 1.380 57.660 56.287 -0.013 0.000 0.930 21 K CB -0.165 32.328 32.500 -0.013 0.000 0.716 21 K HN 0.331 nan 8.250 nan 0.000 0.444 22 R N 0.487 120.991 120.500 0.006 0.000 2.055 22 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 22 R C 2.480 178.788 176.300 0.014 0.000 1.143 22 R CA 1.205 57.313 56.100 0.013 0.000 0.945 22 R CB -0.430 29.881 30.300 0.019 0.000 0.841 22 R HN 0.177 nan 8.270 nan 0.000 0.429 23 R N 1.261 121.772 120.500 0.018 0.000 2.134 23 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 23 R C 2.260 178.568 176.300 0.013 0.000 1.143 23 R CA 1.734 57.845 56.100 0.019 0.000 0.957 23 R CB -0.506 29.809 30.300 0.025 0.000 0.867 23 R HN 0.220 nan 8.270 nan 0.000 0.441 24 L N 1.396 122.624 121.223 0.008 0.000 1.970 24 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 24 L C 2.474 179.347 176.870 0.004 0.000 1.071 24 L CA 2.231 57.074 54.840 0.004 0.000 0.751 24 L CB -1.176 40.882 42.059 -0.001 0.000 0.889 24 L HN 0.381 nan 8.230 nan 0.000 0.432 25 R N 0.802 121.305 120.500 0.005 0.000 2.205 25 R HA -0.263 4.077 4.340 -0.000 0.000 0.221 25 R C 1.998 178.302 176.300 0.006 0.000 1.101 25 R CA 2.661 58.763 56.100 0.005 0.000 0.869 25 R CB -0.797 29.506 30.300 0.006 0.000 0.815 25 R HN 0.773 nan 8.270 nan 0.000 0.434 26 N N 0.103 118.809 118.700 0.010 0.000 2.417 26 N HA -0.211 4.529 4.740 -0.000 0.000 0.187 26 N C 1.648 177.163 175.510 0.010 0.000 1.027 26 N CA 0.623 53.679 53.050 0.011 0.000 0.891 26 N CB -0.126 38.371 38.487 0.018 0.000 0.956 26 N HN 0.169 nan 8.380 nan 0.000 0.442 27 K N 1.576 121.981 120.400 0.009 0.000 2.025 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 27 K C 2.057 178.660 176.600 0.006 0.000 1.049 27 K CA 1.351 57.643 56.287 0.008 0.000 0.933 27 K CB -0.562 31.943 32.500 0.008 0.000 0.714 27 K HN 0.285 nan 8.250 nan 0.000 0.438 28 A N 2.538 125.360 122.820 0.004 0.000 1.821 28 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 28 A C 2.006 179.590 177.584 0.001 0.000 1.216 28 A CA 2.766 54.804 52.037 0.002 0.000 0.615 28 A CB -0.895 18.106 19.000 0.001 0.000 0.862 28 A HN 0.498 nan 8.150 nan 0.000 0.450 29 K N -0.691 119.709 120.400 0.000 0.000 2.189 29 K HA -0.314 4.006 4.320 -0.000 0.000 0.207 29 K C 1.831 178.430 176.600 -0.002 0.000 1.046 29 K CA 2.029 58.315 56.287 -0.002 0.000 0.928 29 K CB -0.275 32.223 32.500 -0.004 0.000 0.720 29 K HN 0.278 nan 8.250 nan 0.000 0.458 30 K N 1.919 122.320 120.400 0.001 0.000 1.984 30 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 30 K C 2.349 178.950 176.600 0.002 0.000 1.046 30 K CA 2.156 58.444 56.287 0.002 0.000 0.934 30 K CB -0.617 31.887 32.500 0.006 0.000 0.717 30 K HN 0.384 nan 8.250 nan 0.000 0.438 31 S N 0.194 115.895 115.700 0.002 0.000 2.368 31 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 31 S C 2.232 176.832 174.600 0.000 0.000 1.030 31 S CA 1.332 59.534 58.200 0.002 0.000 0.999 31 S CB -0.866 62.336 63.200 0.002 0.000 0.844 31 S HN 0.352 nan 8.310 nan 0.000 0.459 32 A N 1.955 124.775 122.820 -0.000 0.000 1.948 32 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 32 A C 2.175 179.758 177.584 -0.002 0.000 1.177 32 A CA 1.563 53.599 52.037 -0.001 0.000 0.636 32 A CB -0.908 18.090 19.000 -0.002 0.000 0.815 32 A HN 0.618 nan 8.150 nan 0.000 0.449 33 I N -0.396 120.172 120.570 -0.003 0.000 2.045 33 I HA -0.337 3.833 4.170 -0.000 0.000 0.233 33 I C 2.430 178.546 176.117 -0.002 0.000 1.048 33 I CA 2.045 63.343 61.300 -0.004 0.000 1.313 33 I CB -0.447 37.551 38.000 -0.004 0.000 1.043 33 I HN 0.326 nan 8.210 nan 0.000 0.393 34 K N 0.192 120.591 120.400 -0.001 0.000 2.184 34 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 34 K C 1.899 178.498 176.600 -0.000 0.000 1.048 34 K CA 2.337 58.624 56.287 -0.000 0.000 0.931 34 K CB -0.777 31.723 32.500 0.001 0.000 0.718 34 K HN 0.465 nan 8.250 nan 0.000 0.465 35 T N 1.978 116.532 114.554 -0.001 0.000 2.595 35 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 35 T C 1.763 176.463 174.700 -0.001 0.000 1.058 35 T CA 1.134 63.233 62.100 -0.001 0.000 1.166 35 T CB -0.206 68.662 68.868 -0.001 0.000 0.863 35 T HN 0.008 nan 8.240 nan 0.000 0.415 36 L N 1.523 122.745 121.223 -0.002 0.000 2.079 36 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 36 L C 2.750 179.618 176.870 -0.002 0.000 1.081 36 L CA 1.546 56.385 54.840 -0.002 0.000 0.752 36 L CB -1.967 40.090 42.059 -0.003 0.000 0.896 36 L HN 0.268 nan 8.230 nan 0.000 0.433 37 S N 0.008 115.706 115.700 -0.002 0.000 2.365 37 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 37 S C 1.938 176.537 174.600 -0.001 0.000 1.037 37 S CA 1.450 59.649 58.200 -0.002 0.000 1.060 37 S CB -0.182 63.017 63.200 -0.001 0.000 0.974 37 S HN 0.417 nan 8.310 nan 0.000 0.427 38 K N 1.116 121.516 120.400 -0.001 0.000 1.991 38 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 38 K C 2.331 178.930 176.600 -0.001 0.000 1.049 38 K CA 1.313 57.599 56.287 -0.000 0.000 0.932 38 K CB -0.254 32.246 32.500 -0.000 0.000 0.717 38 K HN 0.205 nan 8.250 nan 0.000 0.441 39 K N 0.728 121.128 120.400 -0.001 0.000 2.089 39 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 39 K C 2.095 178.694 176.600 -0.001 0.000 1.048 39 K CA 1.551 57.838 56.287 -0.001 0.000 0.926 39 K CB -0.167 32.332 32.500 -0.001 0.000 0.714 39 K HN 0.204 nan 8.250 nan 0.000 0.448 40 A N 1.848 124.667 122.820 -0.001 0.000 1.841 40 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 40 A C 2.162 179.746 177.584 -0.001 0.000 1.199 40 A CA 1.974 54.010 52.037 -0.001 0.000 0.621 40 A CB -0.961 18.038 19.000 -0.002 0.000 0.835 40 A HN 0.590 nan 8.150 nan 0.000 0.445 41 I N -2.208 118.362 120.570 -0.001 0.000 2.423 41 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 41 I C 2.271 178.388 176.117 -0.000 0.000 1.151 41 I CA 2.488 63.788 61.300 -0.001 0.000 1.421 41 I CB -0.495 37.505 38.000 -0.000 0.000 1.079 41 I HN 0.391 nan 8.210 nan 0.000 0.431 42 Q N 2.071 121.870 119.800 -0.001 0.000 2.112 42 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 42 Q C 1.968 177.968 176.000 -0.000 0.000 0.987 42 Q CA 2.105 57.907 55.803 -0.000 0.000 0.858 42 Q CB -0.502 28.235 28.738 -0.000 0.000 0.905 42 Q HN 0.746 nan 8.270 nan 0.000 0.420 43 L N -0.445 120.778 121.223 -0.001 0.000 2.599 43 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 43 L C 1.858 178.727 176.870 -0.001 0.000 1.141 43 L CA 0.255 55.095 54.840 -0.001 0.000 0.877 43 L CB -0.502 41.556 42.059 -0.001 0.000 1.009 43 L HN 0.249 nan 8.230 nan 0.000 0.447 44 A N 0.927 123.746 122.820 -0.001 0.000 1.849 44 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 44 A C 2.204 179.787 177.584 -0.000 0.000 1.269 44 A CA 0.867 52.904 52.037 -0.001 0.000 0.605 44 A CB -0.553 18.447 19.000 -0.001 0.000 0.937 44 A HN 0.408 nan 8.150 nan 0.000 0.461 45 Q N 0.768 120.568 119.800 -0.000 0.000 2.443 45 Q HA -0.188 4.152 4.340 -0.000 0.000 0.213 45 Q C 1.274 177.273 176.000 -0.000 0.000 0.982 45 Q CA 2.084 57.887 55.803 -0.000 0.000 0.894 45 Q CB -0.619 28.119 28.738 -0.000 0.000 0.947 45 Q HN 0.823 nan 8.270 nan 0.000 0.480 46 E N -0.229 119.971 120.200 -0.000 0.000 2.299 46 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 46 E C 0.704 177.304 176.600 -0.000 0.000 0.998 46 E CA 0.885 57.285 56.400 -0.000 0.000 0.851 46 E CB 0.025 29.725 29.700 -0.000 0.000 0.795 46 E HN 0.557 nan 8.360 nan 0.000 0.492 47 G N 0.901 109.701 108.800 -0.000 0.000 2.491 47 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 47 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 47 G C -0.353 174.547 174.900 -0.001 0.000 1.052 47 G CA -0.128 44.972 45.100 -0.000 0.000 0.675 47 G HN 0.070 nan 8.290 nan 0.000 0.504 48 K N 1.860 122.260 120.400 -0.001 0.000 2.441 48 K HA 0.352 4.672 4.320 -0.000 0.000 0.273 48 K C 1.134 177.733 176.600 -0.001 0.000 1.090 48 K CA 0.889 57.175 56.287 -0.001 0.000 1.158 48 K CB 0.804 33.304 32.500 -0.001 0.000 0.847 48 K HN 0.721 nan 8.250 nan 0.000 0.483 49 A N 3.549 126.368 122.820 -0.001 0.000 2.010 49 A HA -0.049 4.271 4.320 -0.000 0.000 0.210 49 A C 2.061 179.644 177.584 -0.001 0.000 1.479 49 A CA 0.620 52.656 52.037 -0.001 0.000 0.748 49 A CB -0.337 18.662 19.000 -0.001 0.000 1.125 49 A HN 0.782 nan 8.150 nan 0.000 0.522 50 E N 0.933 121.132 120.200 -0.001 0.000 2.026 50 E HA -0.326 4.024 4.350 -0.000 0.000 0.206 50 E C 1.894 178.494 176.600 -0.001 0.000 1.028 50 E CA 2.148 58.547 56.400 -0.001 0.000 0.845 50 E CB -0.363 29.336 29.700 -0.001 0.000 0.772 50 E HN 0.747 nan 8.360 nan 0.000 0.462 51 E N 0.299 120.498 120.200 -0.001 0.000 2.153 51 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 51 E C 2.070 178.669 176.600 -0.001 0.000 0.988 51 E CA 1.005 57.404 56.400 -0.001 0.000 0.811 51 E CB -0.335 29.365 29.700 -0.001 0.000 0.746 51 E HN 0.343 nan 8.360 nan 0.000 0.466 52 A N 2.431 125.251 122.820 -0.001 0.000 1.865 52 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 52 A C 2.370 179.953 177.584 -0.002 0.000 1.191 52 A CA 1.568 53.604 52.037 -0.001 0.000 0.623 52 A CB -0.788 18.211 19.000 -0.001 0.000 0.826 52 A HN 0.290 nan 8.150 nan 0.000 0.444 53 L N -0.686 120.536 121.223 -0.002 0.000 2.275 53 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 53 L C 2.533 179.402 176.870 -0.002 0.000 1.119 53 L CA 1.542 56.380 54.840 -0.002 0.000 0.790 53 L CB -0.654 41.404 42.059 -0.002 0.000 0.919 53 L HN 0.529 nan 8.230 nan 0.000 0.443 54 K N 0.811 121.209 120.400 -0.002 0.000 2.103 54 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 54 K C 1.992 178.590 176.600 -0.003 0.000 1.048 54 K CA 1.317 57.602 56.287 -0.002 0.000 0.930 54 K CB 0.171 32.670 32.500 -0.002 0.000 0.716 54 K HN 0.194 nan 8.250 nan 0.000 0.444 55 I N 1.037 121.605 120.570 -0.003 0.000 2.494 55 I HA -0.164 4.006 4.170 -0.000 0.000 0.250 55 I C 2.405 178.520 176.117 -0.003 0.000 1.112 55 I CA 0.755 62.053 61.300 -0.003 0.000 1.438 55 I CB -0.807 37.191 38.000 -0.002 0.000 1.111 55 I HN 0.341 nan 8.210 nan 0.000 0.431 56 M N 0.373 119.971 119.600 -0.003 0.000 2.195 56 M HA -0.279 4.201 4.480 -0.000 0.000 0.260 56 M C 2.326 178.624 176.300 -0.004 0.000 1.066 56 M CA 1.762 57.060 55.300 -0.003 0.000 1.089 56 M CB -0.007 32.592 32.600 -0.003 0.000 1.377 56 M HN 0.041 nan 8.290 nan 0.000 0.411 57 R N 0.477 120.975 120.500 -0.004 0.000 2.060 57 R HA -0.149 4.191 4.340 -0.000 0.000 0.225 57 R C 2.134 178.431 176.300 -0.006 0.000 1.155 57 R CA 1.896 57.993 56.100 -0.005 0.000 0.930 57 R CB -0.376 29.922 30.300 -0.004 0.000 0.829 57 R HN 0.120 nan 8.270 nan 0.000 0.433 58 K N 0.555 120.952 120.400 -0.005 0.000 2.293 58 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 58 K C 1.484 178.080 176.600 -0.006 0.000 1.045 58 K CA 1.768 58.052 56.287 -0.006 0.000 0.933 58 K CB -0.389 32.108 32.500 -0.005 0.000 0.736 58 K HN 0.309 nan 8.250 nan 0.000 0.463 59 A N 0.515 123.332 122.820 -0.006 0.000 1.840 59 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 59 A C 2.169 179.748 177.584 -0.008 0.000 1.198 59 A CA 1.551 53.584 52.037 -0.006 0.000 0.608 59 A CB -0.777 18.220 19.000 -0.005 0.000 0.839 59 A HN 0.563 nan 8.150 nan 0.000 0.443 60 E N 0.003 120.198 120.200 -0.008 0.000 2.086 60 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 60 E C 2.144 178.736 176.600 -0.013 0.000 1.012 60 E CA 1.754 58.148 56.400 -0.010 0.000 0.812 60 E CB -0.267 29.428 29.700 -0.009 0.000 0.743 60 E HN 0.526 nan 8.360 nan 0.000 0.453 61 S N 0.028 115.721 115.700 -0.012 0.000 2.380 61 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 61 S C 2.037 176.627 174.600 -0.017 0.000 1.050 61 S CA 1.910 60.102 58.200 -0.013 0.000 1.100 61 S CB -0.525 62.668 63.200 -0.011 0.000 0.984 61 S HN 0.399 nan 8.310 nan 0.000 0.434 62 L N 0.857 122.071 121.223 -0.015 0.000 2.042 62 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 62 L C 2.467 179.323 176.870 -0.022 0.000 1.076 62 L CA 1.527 56.357 54.840 -0.016 0.000 0.749 62 L CB -0.534 41.518 42.059 -0.012 0.000 0.893 62 L HN 0.424 nan 8.230 nan 0.000 0.432 63 I N -0.149 120.408 120.570 -0.021 0.000 2.127 63 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 63 I C 1.985 178.077 176.117 -0.042 0.000 1.075 63 I CA 1.732 63.016 61.300 -0.027 0.000 1.334 63 I CB -0.534 37.453 38.000 -0.021 0.000 1.040 63 I HN 0.277 nan 8.210 nan 0.000 0.405 64 D N 0.923 121.299 120.400 -0.040 0.000 2.123 64 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 64 D C 2.166 178.429 176.300 -0.063 0.000 0.992 64 D CA 1.220 55.190 54.000 -0.051 0.000 0.833 64 D CB -0.086 40.692 40.800 -0.036 0.000 0.954 64 D HN 0.263 nan 8.370 nan 0.000 0.455 65 K N 0.259 120.631 120.400 -0.047 0.000 2.148 65 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 65 K C 2.074 178.640 176.600 -0.057 0.000 1.050 65 K CA 0.958 57.219 56.287 -0.044 0.000 0.942 65 K CB -0.022 32.461 32.500 -0.028 0.000 0.724 65 K HN 0.077 nan 8.250 nan 0.000 0.446 66 A N 1.601 124.386 122.820 -0.058 0.000 1.873 66 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 66 A C 2.404 179.914 177.584 -0.122 0.000 1.186 66 A CA 1.634 53.635 52.037 -0.061 0.000 0.616 66 A CB -0.730 18.245 19.000 -0.042 0.000 0.823 66 A HN 0.297 nan 8.150 nan 0.000 0.442 67 A N 0.204 122.917 122.820 -0.178 0.000 1.986 67 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 67 A C 2.052 179.301 177.584 -0.560 0.000 1.171 67 A CA 1.948 53.756 52.037 -0.382 0.000 0.640 67 A CB -0.500 18.342 19.000 -0.263 0.000 0.811 67 A HN 0.604 nan 8.150 nan 0.000 0.451 68 K N -0.441 119.807 120.400 -0.253 0.000 2.057 68 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 68 K C 1.600 178.160 176.600 -0.068 0.000 1.049 68 K CA 0.833 57.035 56.287 -0.143 0.000 0.931 68 K CB -0.381 32.080 32.500 -0.065 0.000 0.714 68 K HN 0.464 nan 8.250 nan 0.000 0.440 69 G N 0.350 109.117 108.800 -0.055 0.000 2.624 69 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 69 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 69 G C 0.340 175.331 174.900 0.152 0.000 1.506 69 G CA -0.401 44.722 45.100 0.038 0.000 1.072 69 G HN 0.101 nan 8.290 nan 0.000 0.568 70 S N -0.532 115.245 115.700 0.129 0.000 2.575 70 S HA 0.202 4.672 4.470 -0.000 0.000 0.237 70 S C 1.286 175.961 174.600 0.125 0.000 0.975 70 S CA -0.090 58.205 58.200 0.158 0.000 0.960 70 S CB 0.389 63.636 63.200 0.078 0.000 0.822 70 S HN 0.516 nan 8.310 nan 0.000 0.472 71 T N 2.266 116.877 114.554 0.095 0.000 3.699 71 T HA 0.299 4.649 4.350 -0.000 0.000 0.195 71 T C 0.894 175.637 174.700 0.072 0.000 0.717 71 T CA -0.194 61.940 62.100 0.057 0.000 2.349 71 T CB -0.254 68.627 68.868 0.021 0.000 2.324 71 T HN 0.129 nan 8.240 nan 0.000 0.330 72 L N 0.528 121.769 121.223 0.029 0.000 2.461 72 L HA 0.222 4.562 4.340 -0.000 0.000 0.259 72 L C 0.822 177.729 176.870 0.061 0.000 1.248 72 L CA 0.220 55.079 54.840 0.032 0.000 0.823 72 L CB 0.121 42.175 42.059 -0.008 0.000 1.111 72 L HN 0.570 nan 8.230 nan 0.000 0.516 73 H N -1.274 117.797 119.070 0.002 0.000 3.432 73 H HA 0.114 4.670 4.556 0.000 0.000 0.277 73 H C -0.375 174.953 175.328 0.001 0.000 1.555 73 H CA -0.490 55.559 56.048 0.002 0.000 1.232 73 H CB 0.501 30.264 29.762 0.002 0.000 1.859 73 H HN 0.406 nan 8.280 nan 0.000 0.844 74 K N 0.372 120.968 120.400 0.327 0.000 2.265 74 K HA -0.300 4.020 4.320 -0.000 0.000 0.102 74 K C 0.950 177.604 176.600 0.089 0.000 1.250 74 K CA 1.858 58.236 56.287 0.152 0.000 0.615 74 K CB -1.441 31.104 32.500 0.074 0.000 0.481 74 K HN 0.730 nan 8.250 nan 0.000 1.041 75 N N 1.525 120.257 118.700 0.054 0.000 2.515 75 N HA 0.045 4.785 4.740 -0.000 0.000 0.185 75 N C 1.737 177.265 175.510 0.029 0.000 1.109 75 N CA 0.446 53.516 53.050 0.034 0.000 0.903 75 N CB -0.033 38.468 38.487 0.024 0.000 0.969 75 N HN 0.524 nan 8.380 nan 0.000 0.450 76 A N 2.013 124.857 122.820 0.040 0.000 1.859 76 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 76 A C 2.477 180.072 177.584 0.018 0.000 1.198 76 A CA 1.951 54.007 52.037 0.032 0.000 0.629 76 A CB -0.960 18.068 19.000 0.047 0.000 0.830 76 A HN 0.328 nan 8.150 nan 0.000 0.446 77 A N -0.459 122.368 122.820 0.011 0.000 1.940 77 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 77 A C 2.510 180.090 177.584 -0.005 0.000 1.176 77 A CA 2.428 54.459 52.037 -0.011 0.000 0.631 77 A CB -1.036 17.940 19.000 -0.039 0.000 0.814 77 A HN 1.160 nan 8.150 nan 0.000 0.446 78 A N -0.425 122.397 122.820 0.002 0.000 1.873 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 78 A C 2.243 179.830 177.584 0.004 0.000 1.186 78 A CA 1.738 53.777 52.037 0.003 0.000 0.616 78 A CB -0.503 18.501 19.000 0.008 0.000 0.823 78 A HN 0.566 nan 8.150 nan 0.000 0.442 79 R N -0.779 119.725 120.500 0.007 0.000 2.080 79 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 79 R C 2.372 178.674 176.300 0.004 0.000 1.137 79 R CA 1.463 57.567 56.100 0.006 0.000 0.943 79 R CB -0.248 30.057 30.300 0.009 0.000 0.846 79 R HN 0.327 nan 8.270 nan 0.000 0.431 80 R N 0.963 121.465 120.500 0.003 0.000 2.119 80 R HA -0.184 4.156 4.340 -0.000 0.000 0.246 80 R C 2.118 178.417 176.300 -0.001 0.000 1.146 80 R CA 1.907 58.008 56.100 0.001 0.000 0.962 80 R CB -0.403 29.896 30.300 -0.001 0.000 0.863 80 R HN 0.397 nan 8.270 nan 0.000 0.442 81 K N 0.327 120.725 120.400 -0.002 0.000 2.005 81 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 81 K C 2.129 178.729 176.600 -0.001 0.000 1.044 81 K CA 1.451 57.736 56.287 -0.003 0.000 0.942 81 K CB -0.276 32.221 32.500 -0.005 0.000 0.727 81 K HN 0.201 nan 8.250 nan 0.000 0.439 82 S N 1.316 117.016 115.700 -0.000 0.000 2.461 82 S HA -0.196 4.274 4.470 -0.000 0.000 0.246 82 S C 1.828 176.428 174.600 0.001 0.000 1.007 82 S CA 1.211 59.411 58.200 0.001 0.000 0.976 82 S CB -0.311 62.890 63.200 0.002 0.000 0.763 82 S HN 0.247 nan 8.310 nan 0.000 0.508 83 R N -0.669 119.832 120.500 0.001 0.000 2.225 83 R HA 0.357 4.697 4.340 -0.000 0.000 0.194 83 R C 2.189 178.490 176.300 0.000 0.000 0.957 83 R CA 0.170 56.271 56.100 0.001 0.000 1.042 83 R CB -0.222 30.079 30.300 0.002 0.000 1.004 83 R HN 0.298 nan 8.270 nan 0.000 0.509 84 L N 1.771 122.994 121.223 -0.000 0.000 2.013 84 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 84 L C 2.218 179.087 176.870 -0.001 0.000 1.081 84 L CA 1.885 56.724 54.840 -0.001 0.000 0.751 84 L CB -0.654 41.404 42.059 -0.002 0.000 0.901 84 L HN 0.190 nan 8.230 nan 0.000 0.440 85 M N -1.297 118.302 119.600 -0.002 0.000 2.435 85 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 85 M C 2.147 178.447 176.300 -0.001 0.000 1.065 85 M CA 1.467 56.767 55.300 -0.001 0.000 1.076 85 M CB -0.731 31.868 32.600 -0.002 0.000 1.403 85 M HN 0.210 nan 8.290 nan 0.000 0.454 86 R N 1.596 122.096 120.500 -0.000 0.000 2.056 86 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 86 R C 2.294 178.594 176.300 0.000 0.000 1.149 86 R CA 1.883 57.983 56.100 -0.000 0.000 0.937 86 R CB -0.180 30.120 30.300 0.000 0.000 0.835 86 R HN 0.265 nan 8.270 nan 0.000 0.430 87 K N 0.420 120.820 120.400 0.000 0.000 2.044 87 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 87 K C 1.863 178.463 176.600 -0.000 0.000 1.049 87 K CA 1.928 58.215 56.287 0.000 0.000 0.927 87 K CB -0.592 31.908 32.500 0.000 0.000 0.713 87 K HN 0.127 nan 8.250 nan 0.000 0.443 88 V N 0.940 120.854 119.914 -0.000 0.000 2.231 88 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 88 V C 2.601 178.695 176.094 -0.000 0.000 1.054 88 V CA 2.446 64.746 62.300 -0.001 0.000 1.015 88 V CB -0.591 31.231 31.823 -0.001 0.000 0.638 88 V HN 0.464 nan 8.190 nan 0.000 0.444 89 R N -0.113 120.386 120.500 -0.000 0.000 2.127 89 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 89 R C 1.635 177.935 176.300 -0.000 0.000 1.134 89 R CA 1.416 57.516 56.100 -0.000 0.000 0.975 89 R CB -0.107 30.193 30.300 -0.000 0.000 0.865 89 R HN 0.586 nan 8.270 nan 0.000 0.447 90 Q N -0.041 119.759 119.800 -0.000 0.000 2.620 90 Q HA 0.177 4.517 4.340 -0.000 0.000 0.333 90 Q C 0.250 176.250 176.000 0.000 0.000 1.017 90 Q CA -0.086 55.717 55.803 0.000 0.000 0.962 90 Q CB 0.642 29.380 28.738 0.000 0.000 1.297 90 Q HN 0.374 nan 8.270 nan 0.000 0.419 91 L N -2.188 119.035 121.223 -0.000 0.000 3.174 91 L HA 0.071 4.411 4.340 -0.000 0.000 0.313 91 L C 1.155 178.025 176.870 -0.000 0.000 1.021 91 L CA 0.180 55.020 54.840 -0.000 0.000 1.269 91 L CB 0.308 42.367 42.059 -0.000 0.000 2.173 91 L HN 0.258 nan 8.230 nan 0.000 0.591 92 L N 0.896 122.119 121.223 -0.000 0.000 2.249 92 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 92 L C 2.452 179.322 176.870 -0.000 0.000 1.090 92 L CA 0.625 55.465 54.840 -0.000 0.000 0.802 92 L CB -0.291 41.768 42.059 -0.000 0.000 0.947 92 L HN 0.310 nan 8.230 nan 0.000 0.453 93 E N 1.956 122.156 120.200 -0.000 0.000 2.396 93 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 93 E C 0.938 177.537 176.600 -0.000 0.000 1.023 93 E CA 1.097 57.496 56.400 -0.000 0.000 0.857 93 E CB -0.163 29.537 29.700 -0.000 0.000 0.775 93 E HN 0.326 nan 8.360 nan 0.000 0.525 94 A N 1.103 123.923 122.820 -0.000 0.000 3.091 94 A HA 0.557 4.877 4.320 -0.000 0.000 0.264 94 A C 0.628 178.212 177.584 -0.000 0.000 1.673 94 A CA 0.303 52.340 52.037 -0.000 0.000 1.362 94 A CB -0.933 18.067 19.000 -0.000 0.000 1.137 94 A HN 0.761 nan 8.150 nan 0.000 0.617 95 A N -0.202 122.618 122.820 -0.000 0.000 2.429 95 A HA 0.057 4.377 4.320 -0.000 0.000 0.290 95 A C 1.159 178.743 177.584 -0.000 0.000 1.439 95 A CA 1.193 53.230 52.037 -0.000 0.000 0.731 95 A CB -1.387 17.613 19.000 -0.000 0.000 1.138 95 A HN 1.972 nan 8.150 nan 0.000 0.384 96 G N -0.487 108.312 108.800 -0.000 0.000 2.626 96 G HA2 0.621 4.581 3.960 -0.000 0.000 0.193 96 G HA3 0.621 4.581 3.960 -0.000 0.000 0.193 96 G C 0.916 175.815 174.900 -0.000 0.000 1.195 96 G CA 1.490 46.589 45.100 -0.000 0.000 0.864 96 G HN 2.523 nan 8.290 nan 0.000 0.790 97 A N 1.820 124.640 122.820 -0.000 0.000 1.513 97 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 97 A C -1.423 176.161 177.584 -0.001 0.000 1.177 97 A CA 0.402 52.438 52.037 -0.000 0.000 0.766 97 A CB -1.081 17.918 19.000 -0.000 0.000 1.132 97 A HN 0.360 nan 8.150 nan 0.000 0.213 98 P HA 0.093 nan 4.420 nan 0.000 0.260 98 P C 0.825 178.124 177.300 -0.001 0.000 1.172 98 P CA 0.275 63.374 63.100 -0.001 0.000 0.760 98 P CB 0.523 32.222 31.700 -0.001 0.000 0.773 99 L N 4.122 125.344 121.223 -0.001 0.000 2.140 99 L HA 0.127 4.467 4.340 -0.000 0.000 0.201 99 L C 1.529 178.399 176.870 -0.001 0.000 1.191 99 L CA -0.207 54.633 54.840 -0.001 0.000 0.825 99 L CB -0.799 41.260 42.059 -0.001 0.000 0.970 99 L HN 0.259 nan 8.230 nan 0.000 0.477 100 I N 2.019 122.589 120.570 -0.001 0.000 2.792 100 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 100 I C 1.033 177.150 176.117 -0.001 0.000 1.166 100 I CA -0.135 61.164 61.300 -0.001 0.000 1.375 100 I CB 0.274 38.273 38.000 -0.001 0.000 1.421 100 I HN 0.260 nan 8.210 nan 0.000 0.544 101 G N 6.726 115.526 108.800 -0.001 0.000 3.266 101 G HA2 0.334 4.294 3.960 -0.000 0.000 0.238 101 G HA3 0.334 4.294 3.960 -0.000 0.000 0.238 101 G C 0.579 175.478 174.900 -0.002 0.000 1.076 101 G CA 0.042 45.141 45.100 -0.001 0.000 1.804 101 G HN 0.958 nan 8.290 nan 0.000 0.600 102 G N -1.141 107.658 108.800 -0.002 0.000 2.543 102 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 102 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 102 G C 1.250 176.149 174.900 -0.002 0.000 1.310 102 G CA 0.072 45.171 45.100 -0.002 0.000 1.025 102 G HN 0.960 nan 8.290 nan 0.000 0.502 103 G N -0.304 108.494 108.800 -0.003 0.000 2.812 103 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.366 103 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.366 103 G C 0.901 175.799 174.900 -0.002 0.000 1.183 103 G CA 1.018 46.116 45.100 -0.003 0.000 1.076 103 G HN 1.178 nan 8.290 nan 0.000 0.750 104 L N 2.168 123.390 121.223 -0.002 0.000 2.499 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 104 L C 0.854 177.723 176.870 -0.001 0.000 1.195 104 L CA 0.336 55.175 54.840 -0.002 0.000 0.882 104 L CB 0.571 42.629 42.059 -0.001 0.000 1.133 104 L HN 0.701 nan 8.230 nan 0.000 0.483 105 S N 4.886 120.585 115.700 -0.001 0.000 2.422 105 S HA 0.667 5.137 4.470 -0.000 0.000 0.308 105 S C 0.226 174.826 174.600 -0.001 0.000 1.097 105 S CA -0.576 57.624 58.200 -0.001 0.000 1.099 105 S CB 1.533 64.733 63.200 -0.001 0.000 0.976 105 S HN 0.906 nan 8.310 nan 0.000 0.471 106 A N 0.000 122.820 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486