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 1sku_1_D DATA FIRST_RESID 6 DATA SEQUENCE KLQVEAIKRG TVIDHIPAQI GFKLLSLFKL TETDQRITIG LNLPSGEMGR DATA SEQUENCE KDLIKIENTF LSEDQVDQLA LYAPQATVNR IDNYEVVGKS RPSLPERIDN DATA SEQUENCE VLVCPNSNCI SHAEPVSSSF AVRKRANDIA LKCKYCEKEF SHNVVLAN 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.600 176.600 0.001 0.000 0.988 6 K CA 0.000 56.287 56.287 0.000 0.000 0.838 6 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 7 L N 2.167 123.392 121.223 0.004 0.000 2.470 7 L HA 0.333 4.673 4.340 0.000 0.000 0.253 7 L C 0.447 177.326 176.870 0.014 0.000 1.163 7 L CA 0.213 55.058 54.840 0.007 0.000 0.932 7 L CB 0.841 42.903 42.059 0.004 0.000 1.213 7 L HN 0.380 nan 8.230 nan 0.000 0.485 8 Q N 0.161 119.972 119.800 0.019 0.000 1.700 8 Q HA 0.029 4.369 4.340 0.000 0.000 0.157 8 Q C 0.573 176.596 176.000 0.038 0.000 0.667 8 Q CA 0.555 56.376 55.803 0.030 0.000 0.718 8 Q CB 0.719 29.474 28.738 0.029 0.000 1.160 8 Q HN 0.408 nan 8.270 nan 0.000 0.356 9 V N 1.203 121.133 119.914 0.026 0.000 4.056 9 V HA 0.271 4.391 4.120 0.000 0.000 0.293 9 V C 0.341 176.441 176.094 0.009 0.000 1.051 9 V CA 0.671 62.983 62.300 0.021 0.000 1.099 9 V CB 0.363 32.191 31.823 0.007 0.000 1.176 9 V HN 0.519 nan 8.190 nan 0.000 0.469 10 E N -1.667 118.519 120.200 -0.023 0.000 6.081 10 E HA 0.331 4.682 4.350 0.000 0.000 0.553 10 E C -0.300 176.193 176.600 -0.179 0.000 1.434 10 E CA 1.028 57.385 56.400 -0.072 0.000 3.045 10 E CB -1.448 28.221 29.700 -0.051 0.000 0.784 10 E HN 2.707 nan 8.360 nan 0.000 0.262 11 A N -0.004 122.657 122.820 -0.265 0.000 2.648 11 A HA -0.037 4.283 4.320 0.000 0.000 0.297 11 A C -0.439 176.910 177.584 -0.392 0.000 1.467 11 A CA 1.221 52.950 52.037 -0.513 0.000 0.731 11 A CB -2.107 16.124 19.000 -1.281 0.000 1.085 11 A HN 0.888 nan 8.150 nan 0.000 0.437 12 I N 0.518 120.972 120.570 -0.194 0.000 2.497 12 I HA 0.628 4.798 4.170 0.000 0.000 0.284 12 I C -0.102 175.975 176.117 -0.067 0.000 1.060 12 I CA -0.696 60.540 61.300 -0.107 0.000 1.071 12 I CB 1.904 39.867 38.000 -0.061 0.000 1.216 12 I HN 0.455 nan 8.210 nan 0.000 0.442 13 K N 3.450 123.821 120.400 -0.047 0.000 7.559 13 K HA -0.143 4.177 4.320 0.000 0.000 0.589 13 K C -0.110 176.476 176.600 -0.024 0.000 2.590 13 K CA 0.604 56.877 56.287 -0.023 0.000 2.018 13 K CB 0.134 32.627 32.500 -0.012 0.000 2.068 13 K HN 0.695 nan 8.250 nan 0.000 0.260 14 R N 0.589 121.086 120.500 -0.005 0.000 2.896 14 R HA 0.442 4.782 4.340 0.000 0.000 0.283 14 R C 1.325 177.635 176.300 0.017 0.000 1.201 14 R CA 1.283 57.386 56.100 0.005 0.000 1.178 14 R CB -0.253 30.058 30.300 0.018 0.000 1.152 14 R HN 1.010 nan 8.270 nan 0.000 0.590 15 G N -1.032 107.790 108.800 0.038 0.000 2.964 15 G HA2 -0.195 3.765 3.960 0.000 0.000 0.229 15 G HA3 -0.195 3.765 3.960 0.000 0.000 0.229 15 G C -0.360 174.563 174.900 0.038 0.000 1.395 15 G CA -0.011 45.117 45.100 0.047 0.000 1.060 15 G HN 0.823 nan 8.290 nan 0.000 0.568 16 T N -1.933 112.629 114.554 0.015 0.000 2.913 16 T HA 0.548 4.898 4.350 0.000 0.000 0.341 16 T C -1.825 172.869 174.700 -0.010 0.000 1.855 16 T CA 0.517 62.620 62.100 0.006 0.000 1.049 16 T CB 1.040 69.921 68.868 0.022 0.000 1.769 16 T HN 1.792 nan 8.240 nan 0.000 0.511 17 V N 4.688 124.594 119.914 -0.013 0.000 2.876 17 V HA 0.729 4.849 4.120 0.000 0.000 0.312 17 V C 0.195 176.283 176.094 -0.009 0.000 1.085 17 V CA -1.028 61.263 62.300 -0.016 0.000 0.945 17 V CB 1.851 33.663 31.823 -0.018 0.000 1.017 17 V HN 0.952 nan 8.190 nan 0.000 0.428 18 I N 0.532 121.097 120.570 -0.009 0.000 2.924 18 I HA 0.783 4.953 4.170 0.000 0.000 0.316 18 I C -1.070 175.067 176.117 0.033 0.000 1.014 18 I CA -0.152 61.149 61.300 0.001 0.000 1.106 18 I CB 2.079 40.070 38.000 -0.016 0.000 1.311 18 I HN 0.801 nan 8.210 nan 0.000 0.502 19 D N 0.309 120.752 120.400 0.073 0.000 2.581 19 D HA 0.496 5.136 4.640 0.000 0.000 0.232 19 D C -0.960 175.526 176.300 0.309 0.000 1.143 19 D CA 0.066 54.178 54.000 0.186 0.000 0.881 19 D CB 0.872 41.840 40.800 0.281 0.000 1.500 19 D HN 0.831 nan 8.370 nan 0.000 0.458 20 H N 0.119 119.185 119.070 -0.007 0.000 3.071 20 H HA -0.121 4.435 4.556 0.000 0.000 0.243 20 H C -0.249 175.079 175.328 -0.001 0.000 1.221 20 H CA 0.084 56.131 56.048 -0.003 0.000 1.109 20 H CB -1.525 28.236 29.762 -0.002 0.000 1.236 20 H HN 0.318 nan 8.280 nan 0.000 0.332 21 I N 2.149 122.763 120.570 0.074 0.000 2.668 21 I HA 0.012 4.182 4.170 0.000 0.000 0.285 21 I C -1.304 174.833 176.117 0.035 0.000 1.168 21 I CA -1.215 60.110 61.300 0.043 0.000 1.424 21 I CB 0.241 38.252 38.000 0.018 0.000 1.377 21 I HN 0.021 nan 8.210 nan 0.000 0.560 22 P HA 0.020 nan 4.420 nan 0.000 0.278 22 P C -0.725 176.595 177.300 0.033 0.000 1.270 22 P CA -0.339 62.785 63.100 0.039 0.000 0.800 22 P CB 0.509 32.241 31.700 0.053 0.000 1.142 23 A N 0.757 123.594 122.820 0.029 0.000 2.320 23 A HA 0.276 4.596 4.320 0.000 0.000 0.287 23 A C 0.265 177.873 177.584 0.040 0.000 1.181 23 A CA 0.047 52.099 52.037 0.026 0.000 0.831 23 A CB -0.423 18.585 19.000 0.014 0.000 1.102 23 A HN 0.561 nan 8.150 nan 0.000 0.513 24 Q N 0.582 120.410 119.800 0.047 0.000 2.429 24 Q HA -0.159 4.181 4.340 0.000 0.000 0.232 24 Q C 0.614 176.674 176.000 0.100 0.000 0.724 24 Q CA 1.433 57.276 55.803 0.067 0.000 1.287 24 Q CB -1.829 26.940 28.738 0.052 0.000 1.429 24 Q HN 0.863 nan 8.270 nan 0.000 0.721 25 I N -1.721 118.900 120.570 0.086 0.000 3.526 25 I HA 0.018 4.188 4.170 0.000 0.000 0.294 25 I C 2.137 178.282 176.117 0.046 0.000 1.229 25 I CA 1.124 62.475 61.300 0.085 0.000 1.408 25 I CB -0.252 37.801 38.000 0.088 0.000 1.127 25 I HN 0.250 nan 8.210 nan 0.000 0.439 26 G N 1.700 110.532 108.800 0.053 0.000 2.511 26 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 26 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 26 G C 0.745 175.677 174.900 0.055 0.000 1.218 26 G CA 0.223 45.344 45.100 0.034 0.000 0.788 26 G HN 0.192 nan 8.290 nan 0.000 0.560 27 F N 0.232 120.165 119.950 -0.029 0.000 2.535 27 F HA 0.271 4.798 4.527 -0.000 0.000 0.332 27 F C 1.664 177.444 175.800 -0.032 0.000 1.208 27 F CA 0.594 58.578 58.000 -0.026 0.000 1.330 27 F CB 0.656 39.648 39.000 -0.014 0.000 1.167 27 F HN 0.077 nan 8.300 nan 0.000 0.597 28 K N 1.361 121.541 120.400 -0.367 0.000 3.548 28 K HA -0.267 4.053 4.320 0.000 0.000 0.310 28 K C 0.913 177.393 176.600 -0.199 0.000 1.282 28 K CA 1.440 57.602 56.287 -0.207 0.000 1.008 28 K CB -1.455 31.065 32.500 0.033 0.000 1.265 28 K HN 0.728 nan 8.250 nan 0.000 0.430 29 L N -0.075 121.020 121.223 -0.213 0.000 2.354 29 L HA 0.013 4.353 4.340 0.000 0.000 0.212 29 L C 1.814 178.567 176.870 -0.195 0.000 1.091 29 L CA 0.310 55.001 54.840 -0.248 0.000 0.828 29 L CB 0.075 41.953 42.059 -0.302 0.000 0.973 29 L HN 0.082 nan 8.230 nan 0.000 0.461 30 L N -0.592 120.498 121.223 -0.222 0.000 2.610 30 L HA -0.027 4.313 4.340 0.000 0.000 0.232 30 L C 1.996 178.759 176.870 -0.180 0.000 1.149 30 L CA 0.982 55.709 54.840 -0.189 0.000 0.872 30 L CB -0.070 41.868 42.059 -0.201 0.000 0.992 30 L HN 0.257 nan 8.230 nan 0.000 0.447 31 S N -3.346 112.239 115.700 -0.190 0.000 2.731 31 S HA 0.086 4.556 4.470 0.000 0.000 0.244 31 S C 1.571 176.124 174.600 -0.079 0.000 1.084 31 S CA -0.175 57.928 58.200 -0.162 0.000 0.877 31 S CB -0.327 62.723 63.200 -0.250 0.000 0.798 31 S HN 0.151 nan 8.310 nan 0.000 0.496 32 L N 0.513 121.713 121.223 -0.038 0.000 2.141 32 L HA 0.306 4.646 4.340 0.000 0.000 0.209 32 L C 1.235 178.045 176.870 -0.100 0.000 1.094 32 L CA 1.448 56.254 54.840 -0.056 0.000 0.763 32 L CB -0.471 41.547 42.059 -0.069 0.000 0.908 32 L HN 0.285 nan 8.230 nan 0.000 0.437 33 F N -0.800 119.057 119.950 -0.156 0.000 2.695 33 F HA 0.206 4.733 4.527 0.001 0.000 0.303 33 F C 0.513 176.252 175.800 -0.101 0.000 1.091 33 F CA -0.914 57.017 58.000 -0.116 0.000 1.300 33 F CB -0.348 38.579 39.000 -0.121 0.000 1.071 33 F HN -0.247 nan 8.300 nan 0.000 0.578 34 K N 0.877 121.302 120.400 0.042 0.000 5.778 34 K HA -0.173 4.147 4.320 0.000 0.000 0.585 34 K C -0.099 176.497 176.600 -0.006 0.000 1.547 34 K CA 0.462 56.743 56.287 -0.010 0.000 1.421 34 K CB -1.307 31.178 32.500 -0.026 0.000 1.834 34 K HN 0.364 nan 8.250 nan 0.000 0.313 35 L N 0.330 121.533 121.223 -0.033 0.000 3.467 35 L HA 0.063 4.403 4.340 0.000 0.000 0.315 35 L C 1.778 178.617 176.870 -0.052 0.000 1.184 35 L CA 0.100 54.914 54.840 -0.044 0.000 1.124 35 L CB 0.433 42.458 42.059 -0.057 0.000 1.585 35 L HN 0.638 nan 8.230 nan 0.000 0.617 36 T N 0.392 114.911 114.554 -0.057 0.000 2.951 36 T HA -0.057 4.293 4.350 0.000 0.000 0.268 36 T C 0.952 175.631 174.700 -0.036 0.000 1.073 36 T CA 0.833 62.903 62.100 -0.050 0.000 1.134 36 T CB -0.068 68.764 68.868 -0.059 0.000 0.884 36 T HN 0.280 nan 8.240 nan 0.000 0.479 37 E N 3.235 123.413 120.200 -0.036 0.000 2.614 37 E HA 0.092 4.442 4.350 0.000 0.000 0.321 37 E C 0.315 176.898 176.600 -0.029 0.000 1.354 37 E CA -0.040 56.343 56.400 -0.029 0.000 1.469 37 E CB -0.827 28.856 29.700 -0.029 0.000 1.197 37 E HN 0.541 nan 8.360 nan 0.000 0.497 38 T N -2.364 112.174 114.554 -0.027 0.000 2.896 38 T HA 0.241 4.591 4.350 0.000 0.000 0.297 38 T C -0.279 174.410 174.700 -0.017 0.000 1.108 38 T CA -0.913 61.172 62.100 -0.025 0.000 1.004 38 T CB 2.316 71.165 68.868 -0.031 0.000 1.159 38 T HN -0.064 nan 8.240 nan 0.000 0.499 39 D N 1.603 121.995 120.400 -0.014 0.000 2.755 39 D HA 0.256 4.896 4.640 0.000 0.000 0.257 39 D C -0.209 176.088 176.300 -0.007 0.000 1.291 39 D CA -0.110 53.885 54.000 -0.009 0.000 0.836 39 D CB 0.552 41.348 40.800 -0.006 0.000 1.059 39 D HN 0.384 nan 8.370 nan 0.000 0.486 40 Q N -0.223 119.572 119.800 -0.009 0.000 2.831 40 Q HA 0.259 4.599 4.340 0.000 0.000 0.322 40 Q C -0.171 175.825 176.000 -0.008 0.000 0.923 40 Q CA -0.740 55.059 55.803 -0.006 0.000 0.767 40 Q CB 0.999 29.734 28.738 -0.005 0.000 1.469 40 Q HN -0.033 nan 8.270 nan 0.000 0.496 41 R N 1.495 121.991 120.500 -0.006 0.000 3.716 41 R HA -0.032 4.308 4.340 0.000 0.000 0.303 41 R C -0.577 175.716 176.300 -0.011 0.000 0.831 41 R CA 0.497 56.592 56.100 -0.007 0.000 0.969 41 R CB -1.736 28.560 30.300 -0.007 0.000 0.957 41 R HN 0.302 nan 8.270 nan 0.000 0.374 42 I N 2.036 122.600 120.570 -0.009 0.000 2.328 42 I HA 0.096 4.266 4.170 0.000 0.000 0.287 42 I C 0.606 176.719 176.117 -0.006 0.000 1.012 42 I CA -0.112 61.181 61.300 -0.011 0.000 1.195 42 I CB 1.896 39.889 38.000 -0.013 0.000 1.350 42 I HN 0.243 nan 8.210 nan 0.000 0.464 43 T N 6.184 120.734 114.554 -0.007 0.000 3.068 43 T HA 0.569 4.919 4.350 0.000 0.000 0.364 43 T C -0.240 174.458 174.700 -0.003 0.000 1.161 43 T CA -0.576 61.523 62.100 -0.003 0.000 1.155 43 T CB -0.131 68.735 68.868 -0.004 0.000 1.060 43 T HN 0.290 nan 8.240 nan 0.000 0.513 44 I N 2.403 122.976 120.570 0.004 0.000 2.779 44 I HA 0.439 4.609 4.170 0.000 0.000 0.285 44 I C 1.481 177.603 176.117 0.008 0.000 1.134 44 I CA -0.543 60.761 61.300 0.006 0.000 1.398 44 I CB 0.710 38.723 38.000 0.022 0.000 1.404 44 I HN 0.754 nan 8.210 nan 0.000 0.587 45 G N 5.434 114.237 108.800 0.005 0.000 3.820 45 G HA2 0.312 4.272 3.960 0.000 0.000 0.293 45 G HA3 0.312 4.272 3.960 0.000 0.000 0.293 45 G C -0.031 174.873 174.900 0.007 0.000 1.152 45 G CA -0.294 44.807 45.100 0.003 0.000 0.921 45 G HN 0.465 nan 8.290 nan 0.000 0.544 46 L N 0.036 121.271 121.223 0.019 0.000 2.485 46 L HA 0.299 4.639 4.340 0.000 0.000 0.275 46 L C 0.379 177.255 176.870 0.010 0.000 1.207 46 L CA 0.118 54.974 54.840 0.027 0.000 0.855 46 L CB 0.104 42.198 42.059 0.059 0.000 1.114 46 L HN 0.307 nan 8.230 nan 0.000 0.485 47 N N 2.893 121.596 118.700 0.006 0.000 2.681 47 N HA -0.196 4.544 4.740 0.000 0.000 0.259 47 N C -1.836 173.668 175.510 -0.010 0.000 1.066 47 N CA 1.093 54.139 53.050 -0.005 0.000 0.717 47 N CB -0.968 37.511 38.487 -0.012 0.000 0.885 47 N HN 0.495 nan 8.380 nan 0.000 0.547 48 L N 0.198 121.412 121.223 -0.014 0.000 2.611 48 L HA 0.430 4.771 4.340 0.000 0.000 0.263 48 L C -2.218 174.633 176.870 -0.033 0.000 0.969 48 L CA -1.352 53.475 54.840 -0.020 0.000 0.894 48 L CB 2.078 44.127 42.059 -0.017 0.000 1.229 48 L HN -0.076 nan 8.230 nan 0.000 0.416 49 P HA -0.012 nan 4.420 nan 0.000 0.266 49 P C 0.032 177.291 177.300 -0.068 0.000 1.193 49 P CA 0.153 63.223 63.100 -0.050 0.000 0.770 49 P CB 1.098 32.776 31.700 -0.037 0.000 0.836 50 S N 0.616 116.249 115.700 -0.112 0.000 2.701 50 S HA 0.538 5.008 4.470 0.000 0.000 0.228 50 S C -0.016 174.466 174.600 -0.196 0.000 0.948 50 S CA 0.271 58.383 58.200 -0.147 0.000 1.129 50 S CB -0.913 62.175 63.200 -0.187 0.000 1.352 50 S HN 0.923 nan 8.310 nan 0.000 0.446 51 G N 2.085 110.815 108.800 -0.117 0.000 2.288 51 G HA2 0.011 3.971 3.960 0.000 0.000 0.227 51 G HA3 0.011 3.971 3.960 0.000 0.000 0.227 51 G C 0.356 175.227 174.900 -0.048 0.000 1.339 51 G CA 0.211 45.261 45.100 -0.083 0.000 1.057 51 G HN 0.305 nan 8.290 nan 0.000 0.470 52 E N 0.133 120.319 120.200 -0.023 0.000 2.108 52 E HA -0.175 4.175 4.350 0.000 0.000 0.203 52 E C 1.222 177.816 176.600 -0.011 0.000 1.022 52 E CA 1.569 57.966 56.400 -0.004 0.000 0.823 52 E CB -0.329 29.382 29.700 0.018 0.000 0.744 52 E HN 0.362 nan 8.360 nan 0.000 0.456 53 M N 0.230 119.816 119.600 -0.022 0.000 2.291 53 M HA 0.358 4.838 4.480 0.000 0.000 0.324 53 M C 1.383 177.667 176.300 -0.028 0.000 1.148 53 M CA 0.134 55.423 55.300 -0.018 0.000 1.104 53 M CB 1.351 33.943 32.600 -0.013 0.000 1.483 53 M HN 0.106 nan 8.290 nan 0.000 0.467 54 G N 1.713 110.502 108.800 -0.018 0.000 2.426 54 G HA2 0.002 3.962 3.960 0.000 0.000 0.214 54 G HA3 0.002 3.962 3.960 0.000 0.000 0.214 54 G C 0.055 174.942 174.900 -0.021 0.000 1.156 54 G CA -0.043 45.046 45.100 -0.019 0.000 0.802 54 G HN 0.654 nan 8.290 nan 0.000 0.534 55 R N -0.013 120.477 120.500 -0.017 0.000 2.265 55 R HA 0.782 5.122 4.340 0.000 0.000 0.328 55 R C -0.742 175.547 176.300 -0.018 0.000 0.969 55 R CA -0.642 55.449 56.100 -0.015 0.000 0.832 55 R CB 1.574 31.870 30.300 -0.006 0.000 1.139 55 R HN -0.056 nan 8.270 nan 0.000 0.457 56 K N 2.201 122.586 120.400 -0.026 0.000 2.551 56 K HA 0.285 4.605 4.320 0.000 0.000 0.269 56 K C -1.746 174.841 176.600 -0.022 0.000 0.949 56 K CA -0.820 55.449 56.287 -0.030 0.000 0.849 56 K CB 2.367 34.823 32.500 -0.073 0.000 1.411 56 K HN 0.694 nan 8.250 nan 0.000 0.432 57 D N 1.130 121.524 120.400 -0.009 0.000 2.547 57 D HA 0.582 5.222 4.640 0.000 0.000 0.231 57 D C -1.120 175.180 176.300 0.001 0.000 1.099 57 D CA -0.606 53.394 54.000 0.001 0.000 0.901 57 D CB 1.594 42.405 40.800 0.019 0.000 1.478 57 D HN 0.031 nan 8.370 nan 0.000 0.471 58 L N 0.584 121.807 121.223 0.001 0.000 2.397 58 L HA 0.673 5.013 4.340 0.000 0.000 0.251 58 L C -1.314 175.553 176.870 -0.004 0.000 1.064 58 L CA -1.047 53.792 54.840 -0.000 0.000 0.859 58 L CB 2.007 44.065 42.059 -0.001 0.000 1.468 58 L HN 0.676 nan 8.230 nan 0.000 0.411 59 I N 0.329 120.892 120.570 -0.013 0.000 2.680 59 I HA 0.421 4.591 4.170 0.000 0.000 0.291 59 I C -1.648 174.454 176.117 -0.024 0.000 1.244 59 I CA -0.490 60.797 61.300 -0.021 0.000 1.042 59 I CB 1.994 39.971 38.000 -0.038 0.000 1.277 59 I HN 0.559 nan 8.210 nan 0.000 0.423 60 K N 7.151 127.538 120.400 -0.022 0.000 2.318 60 K HA 0.695 5.015 4.320 0.000 0.000 0.249 60 K C -1.516 175.068 176.600 -0.025 0.000 0.942 60 K CA -0.975 55.298 56.287 -0.023 0.000 0.808 60 K CB 2.971 35.459 32.500 -0.020 0.000 1.189 60 K HN 0.424 nan 8.250 nan 0.000 0.428 61 I N 2.234 122.789 120.570 -0.026 0.000 2.534 61 I HA 0.054 4.224 4.170 0.000 0.000 0.288 61 I C 0.263 176.370 176.117 -0.017 0.000 1.077 61 I CA -0.712 60.573 61.300 -0.025 0.000 1.051 61 I CB 1.937 39.916 38.000 -0.035 0.000 1.234 61 I HN 0.773 nan 8.210 nan 0.000 0.425 62 E N 5.783 125.976 120.200 -0.013 0.000 4.068 62 E HA 0.183 4.534 4.350 0.000 0.000 0.355 62 E C -0.327 176.278 176.600 0.009 0.000 1.511 62 E CA -0.549 55.849 56.400 -0.005 0.000 1.957 62 E CB 0.061 29.758 29.700 -0.004 0.000 1.345 62 E HN 0.420 nan 8.360 nan 0.000 0.796 63 N N 0.530 119.242 118.700 0.020 0.000 2.111 63 N HA -0.063 4.677 4.740 0.000 0.000 0.281 63 N C -1.057 174.481 175.510 0.048 0.000 1.384 63 N CA 0.967 54.045 53.050 0.047 0.000 0.994 63 N CB -0.478 38.036 38.487 0.046 0.000 1.411 63 N HN 0.401 nan 8.380 nan 0.000 0.485 64 T N 1.932 116.524 114.554 0.063 0.000 4.412 64 T HA 0.131 4.481 4.350 0.000 0.000 0.341 64 T C -0.379 174.318 174.700 -0.003 0.000 0.789 64 T CA -0.819 61.267 62.100 -0.024 0.000 0.944 64 T CB -0.375 68.446 68.868 -0.078 0.000 1.145 64 T HN 0.306 nan 8.240 nan 0.000 0.464 65 F N 2.388 122.335 119.950 -0.006 0.000 2.378 65 F HA 0.910 5.437 4.527 0.000 0.000 0.319 65 F C -0.684 175.115 175.800 -0.002 0.000 1.155 65 F CA -1.130 56.867 58.000 -0.005 0.000 1.157 65 F CB 0.557 39.555 39.000 -0.003 0.000 1.252 65 F HN 0.260 nan 8.300 nan 0.000 0.550 66 L N 1.968 123.260 121.223 0.116 0.000 2.482 66 L HA 0.295 4.635 4.340 0.000 0.000 0.269 66 L C 0.022 176.962 176.870 0.116 0.000 0.967 66 L CA -0.618 54.234 54.840 0.019 0.000 0.851 66 L CB 1.638 43.686 42.059 -0.019 0.000 1.242 66 L HN 0.882 nan 8.230 nan 0.000 0.404 67 S N 0.994 116.771 115.700 0.129 0.000 2.561 67 S HA -0.057 4.413 4.470 0.000 0.000 0.294 67 S C 1.393 176.042 174.600 0.082 0.000 1.294 67 S CA 0.421 58.698 58.200 0.129 0.000 1.055 67 S CB 0.543 63.809 63.200 0.110 0.000 0.819 67 S HN 0.819 nan 8.310 nan 0.000 0.503 68 E N 3.187 123.430 120.200 0.071 0.000 2.136 68 E HA -0.276 4.074 4.350 0.000 0.000 0.202 68 E C 1.110 177.740 176.600 0.051 0.000 1.019 68 E CA 2.225 58.655 56.400 0.051 0.000 0.819 68 E CB -0.415 29.309 29.700 0.041 0.000 0.739 68 E HN 0.805 nan 8.360 nan 0.000 0.458 69 D N 0.702 121.136 120.400 0.057 0.000 2.178 69 D HA -0.199 4.441 4.640 0.000 0.000 0.201 69 D C 2.012 178.359 176.300 0.078 0.000 0.980 69 D CA 1.274 55.311 54.000 0.061 0.000 0.842 69 D CB -0.288 40.546 40.800 0.057 0.000 0.948 69 D HN 0.400 nan 8.370 nan 0.000 0.472 70 Q N 0.548 120.393 119.800 0.074 0.000 2.083 70 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 70 Q C 2.603 178.646 176.000 0.071 0.000 0.969 70 Q CA 0.767 56.623 55.803 0.089 0.000 0.838 70 Q CB 0.134 28.905 28.738 0.056 0.000 0.900 70 Q HN 0.137 nan 8.270 nan 0.000 0.436 71 V N 0.961 120.899 119.914 0.040 0.000 2.358 71 V HA -0.232 3.888 4.120 0.000 0.000 0.246 71 V C 1.281 177.390 176.094 0.025 0.000 1.047 71 V CA 1.914 64.221 62.300 0.012 0.000 1.035 71 V CB -0.457 31.373 31.823 0.011 0.000 0.658 71 V HN 0.296 nan 8.190 nan 0.000 0.452 72 D N -0.368 120.061 120.400 0.047 0.000 2.263 72 D HA -0.122 4.518 4.640 0.000 0.000 0.208 72 D C 2.054 178.408 176.300 0.090 0.000 0.971 72 D CA 0.681 54.714 54.000 0.055 0.000 0.867 72 D CB -0.113 40.718 40.800 0.052 0.000 0.929 72 D HN 0.360 nan 8.370 nan 0.000 0.492 73 Q N -0.312 119.571 119.800 0.138 0.000 2.387 73 Q HA 0.083 4.423 4.340 0.000 0.000 0.211 73 Q C 1.337 177.495 176.000 0.263 0.000 0.952 73 Q CA 0.202 56.163 55.803 0.263 0.000 0.957 73 Q CB 0.407 29.387 28.738 0.404 0.000 1.002 73 Q HN 0.420 nan 8.270 nan 0.000 0.502 74 L N -1.449 119.826 121.223 0.087 0.000 2.425 74 L HA 0.159 4.499 4.340 0.000 0.000 0.215 74 L C 2.272 179.199 176.870 0.095 0.000 1.065 74 L CA 0.551 55.395 54.840 0.006 0.000 0.842 74 L CB -0.520 41.484 42.059 -0.091 0.000 1.033 74 L HN 0.025 nan 8.230 nan 0.000 0.474 75 A N 1.099 123.962 122.820 0.070 0.000 1.882 75 A HA -0.304 4.016 4.320 0.000 0.000 0.220 75 A C 2.267 179.868 177.584 0.027 0.000 1.253 75 A CA 2.361 54.421 52.037 0.039 0.000 0.664 75 A CB -1.132 17.882 19.000 0.024 0.000 0.838 75 A HN 0.362 nan 8.150 nan 0.000 0.460 76 L N -1.836 119.395 121.223 0.014 0.000 2.010 76 L HA -0.287 4.053 4.340 0.000 0.000 0.219 76 L C 2.533 179.315 176.870 -0.147 0.000 1.077 76 L CA 2.804 57.575 54.840 -0.114 0.000 0.773 76 L CB -0.783 41.166 42.059 -0.183 0.000 0.892 76 L HN 0.618 nan 8.230 nan 0.000 0.436 77 Y N -0.071 120.256 120.300 0.045 0.000 2.134 77 Y HA 0.083 4.633 4.550 -0.000 0.000 0.283 77 Y C 1.717 177.625 175.900 0.014 0.000 1.108 77 Y CA 0.837 58.961 58.100 0.040 0.000 1.096 77 Y CB -0.446 38.036 38.460 0.037 0.000 1.005 77 Y HN 0.214 nan 8.280 nan 0.000 0.487 78 A N 1.693 124.611 122.820 0.164 0.000 2.880 78 A HA 0.282 4.602 4.320 0.000 0.000 0.328 78 A C -1.924 175.688 177.584 0.047 0.000 1.440 78 A CA -1.332 50.752 52.037 0.078 0.000 1.068 78 A CB -0.361 18.662 19.000 0.038 0.000 1.163 78 A HN 0.168 nan 8.150 nan 0.000 0.510 79 P HA -0.056 nan 4.420 nan 0.000 0.222 79 P C 0.152 177.459 177.300 0.012 0.000 1.153 79 P CA 1.043 64.150 63.100 0.012 0.000 0.798 79 P CB 0.365 32.063 31.700 -0.002 0.000 0.796 80 Q N -0.114 119.704 119.800 0.030 0.000 2.644 80 Q HA 0.651 4.991 4.340 0.000 0.000 0.245 80 Q C -0.457 175.580 176.000 0.062 0.000 1.064 80 Q CA -0.340 55.483 55.803 0.034 0.000 0.860 80 Q CB 0.903 29.675 28.738 0.057 0.000 1.145 80 Q HN 0.128 nan 8.270 nan 0.000 0.515 81 A N 0.289 123.115 122.820 0.009 0.000 2.583 81 A HA 0.973 5.293 4.320 0.000 0.000 0.299 81 A C -0.681 176.863 177.584 -0.067 0.000 1.258 81 A CA -0.250 51.793 52.037 0.010 0.000 0.682 81 A CB 1.139 20.161 19.000 0.038 0.000 1.332 81 A HN 0.436 nan 8.150 nan 0.000 0.485 82 T N -3.417 111.109 114.554 -0.048 0.000 2.711 82 T HA 0.629 4.980 4.350 0.000 0.000 0.302 82 T C -1.614 173.069 174.700 -0.029 0.000 1.373 82 T CA -0.479 61.586 62.100 -0.058 0.000 1.000 82 T CB 1.078 69.887 68.868 -0.097 0.000 1.483 82 T HN 1.400 nan 8.240 nan 0.000 0.499 83 V N 2.335 122.234 119.914 -0.025 0.000 2.555 83 V HA 0.476 4.596 4.120 0.000 0.000 0.283 83 V C -1.545 174.545 176.094 -0.008 0.000 1.020 83 V CA -0.977 61.316 62.300 -0.013 0.000 0.883 83 V CB 1.214 33.032 31.823 -0.007 0.000 1.030 83 V HN 1.038 nan 8.190 nan 0.000 0.448 84 N N 3.925 122.621 118.700 -0.006 0.000 2.564 84 N HA 0.441 5.181 4.740 0.000 0.000 0.248 84 N C -0.244 175.266 175.510 -0.001 0.000 0.986 84 N CA -0.872 52.175 53.050 -0.004 0.000 0.921 84 N CB 1.002 39.485 38.487 -0.006 0.000 1.136 84 N HN 0.377 nan 8.380 nan 0.000 0.509 85 R N 1.591 122.095 120.500 0.007 0.000 2.763 85 R HA -0.059 4.282 4.340 0.000 0.000 0.348 85 R C -0.457 175.843 176.300 0.000 0.000 0.826 85 R CA 0.263 56.370 56.100 0.012 0.000 1.109 85 R CB -0.191 30.118 30.300 0.016 0.000 0.889 85 R HN 0.607 nan 8.270 nan 0.000 0.402 86 I N 2.660 123.226 120.570 -0.005 0.000 2.331 86 I HA -0.003 4.168 4.170 0.000 0.000 0.292 86 I C 0.800 176.902 176.117 -0.025 0.000 0.998 86 I CA 0.403 61.686 61.300 -0.027 0.000 1.267 86 I CB 1.300 39.275 38.000 -0.042 0.000 1.386 86 I HN 0.586 nan 8.210 nan 0.000 0.476 87 D N 5.009 125.387 120.400 -0.037 0.000 3.050 87 D HA 0.145 4.785 4.640 0.000 0.000 0.281 87 D C -0.520 175.751 176.300 -0.049 0.000 1.246 87 D CA 0.477 54.462 54.000 -0.025 0.000 1.073 87 D CB 0.695 41.493 40.800 -0.003 0.000 1.382 87 D HN 0.354 nan 8.370 nan 0.000 0.433 88 N N -0.605 118.054 118.700 -0.069 0.000 4.868 88 N HA 0.040 4.780 4.740 0.000 0.000 0.158 88 N C -1.719 173.795 175.510 0.008 0.000 1.236 88 N CA -0.302 52.679 53.050 -0.115 0.000 0.953 88 N CB -0.495 38.016 38.487 0.040 0.000 1.653 88 N HN 0.202 nan 8.380 nan 0.000 0.933 89 Y N 0.297 120.601 120.300 0.008 0.000 2.789 89 Y HA -0.293 4.257 4.550 0.000 0.000 0.100 89 Y C 0.772 176.675 175.900 0.006 0.000 1.859 89 Y CA 1.659 59.763 58.100 0.007 0.000 1.160 89 Y CB -0.906 37.557 38.460 0.006 0.000 1.799 89 Y HN 0.733 nan 8.280 nan 0.000 0.304 90 E N -0.833 119.422 120.200 0.093 0.000 3.478 90 E HA 0.554 4.904 4.350 0.000 0.000 0.349 90 E C -1.696 174.917 176.600 0.021 0.000 2.234 90 E CA -0.373 56.061 56.400 0.056 0.000 2.010 90 E CB 0.187 29.917 29.700 0.051 0.000 1.050 90 E HN 0.294 nan 8.360 nan 0.000 0.651 91 V N 0.563 120.485 119.914 0.015 0.000 2.885 91 V HA 0.220 4.340 4.120 0.000 0.000 0.254 91 V C -1.475 174.622 176.094 0.005 0.000 1.772 91 V CA -0.498 61.805 62.300 0.005 0.000 0.915 91 V CB 1.825 33.650 31.823 0.003 0.000 1.342 91 V HN 0.559 nan 8.190 nan 0.000 0.459 92 V N 1.593 121.508 119.914 0.002 0.000 2.233 92 V HA 0.838 4.958 4.120 0.000 0.000 0.261 92 V C 0.596 176.691 176.094 0.001 0.000 1.076 92 V CA -0.075 62.226 62.300 0.002 0.000 1.001 92 V CB 0.477 32.300 31.823 0.000 0.000 1.206 92 V HN 2.190 nan 8.190 nan 0.000 0.468 93 G N 3.178 111.977 108.800 -0.001 0.000 3.038 93 G HA2 -0.198 3.762 3.960 0.000 0.000 0.241 93 G HA3 -0.198 3.762 3.960 0.000 0.000 0.241 93 G C -0.167 174.730 174.900 -0.005 0.000 0.968 93 G CA -0.171 44.928 45.100 -0.003 0.000 0.949 93 G HN 0.920 nan 8.290 nan 0.000 0.394 94 K N 1.594 121.987 120.400 -0.011 0.000 2.715 94 K HA 0.333 4.654 4.320 0.000 0.000 0.248 94 K C 1.212 177.798 176.600 -0.024 0.000 1.276 94 K CA 0.295 56.572 56.287 -0.018 0.000 1.209 94 K CB 0.062 32.547 32.500 -0.025 0.000 1.509 94 K HN 0.923 nan 8.250 nan 0.000 0.261 95 S N 1.856 117.547 115.700 -0.015 0.000 2.555 95 S HA -0.013 4.457 4.470 0.000 0.000 0.293 95 S C 0.225 174.812 174.600 -0.022 0.000 1.248 95 S CA -0.685 57.507 58.200 -0.015 0.000 1.096 95 S CB 0.267 63.466 63.200 -0.003 0.000 0.881 95 S HN 0.416 nan 8.310 nan 0.000 0.498 96 R N 3.921 124.402 120.500 -0.032 0.000 2.774 96 R HA 0.335 4.675 4.340 0.000 0.000 0.269 96 R C -2.035 174.253 176.300 -0.020 0.000 1.068 96 R CA -1.562 54.515 56.100 -0.038 0.000 1.180 96 R CB -0.530 29.741 30.300 -0.049 0.000 1.077 96 R HN 0.501 nan 8.270 nan 0.000 0.513 97 P HA 0.057 nan 4.420 nan 0.000 0.274 97 P C -0.695 176.606 177.300 0.002 0.000 1.260 97 P CA -0.243 62.854 63.100 -0.004 0.000 0.793 97 P CB 0.716 32.415 31.700 -0.003 0.000 1.048 98 S N -0.640 115.069 115.700 0.014 0.000 2.584 98 S HA 0.187 4.657 4.470 0.000 0.000 0.280 98 S C -0.744 173.870 174.600 0.023 0.000 1.162 98 S CA -0.651 57.557 58.200 0.013 0.000 0.951 98 S CB 0.579 63.784 63.200 0.009 0.000 1.108 98 S HN 0.503 nan 8.310 nan 0.000 0.464 99 L N 6.390 127.622 121.223 0.015 0.000 2.810 99 L HA 0.140 4.481 4.340 0.000 0.000 0.279 99 L C -1.972 174.917 176.870 0.030 0.000 1.144 99 L CA 0.071 54.922 54.840 0.018 0.000 0.998 99 L CB 0.040 42.098 42.059 -0.002 0.000 1.342 99 L HN 0.315 nan 8.230 nan 0.000 0.473 100 P HA 0.010 nan 4.420 nan 0.000 0.274 100 P C -0.274 177.054 177.300 0.048 0.000 1.256 100 P CA -0.310 62.822 63.100 0.053 0.000 0.795 100 P CB 0.646 32.391 31.700 0.076 0.000 1.038 101 E N 0.100 120.326 120.200 0.042 0.000 2.445 101 E HA 0.003 4.353 4.350 0.000 0.000 0.189 101 E C 0.376 177.004 176.600 0.047 0.000 1.069 101 E CA -0.091 56.331 56.400 0.037 0.000 0.871 101 E CB 0.111 29.827 29.700 0.026 0.000 0.991 101 E HN 0.318 nan 8.360 nan 0.000 0.481 102 R N -0.351 120.187 120.500 0.062 0.000 3.513 102 R HA 0.183 4.523 4.340 0.000 0.000 0.243 102 R C -2.154 174.200 176.300 0.090 0.000 1.033 102 R CA -0.522 55.625 56.100 0.079 0.000 1.083 102 R CB 0.149 30.482 30.300 0.054 0.000 1.246 102 R HN -0.025 nan 8.270 nan 0.000 0.526 103 I N 3.580 124.221 120.570 0.119 0.000 2.439 103 I HA 0.372 4.542 4.170 0.000 0.000 0.283 103 I C -1.188 174.979 176.117 0.083 0.000 1.023 103 I CA -0.681 60.672 61.300 0.089 0.000 1.100 103 I CB 2.029 40.077 38.000 0.079 0.000 1.238 103 I HN 0.555 nan 8.210 nan 0.000 0.445 104 D N 5.206 125.623 120.400 0.028 0.000 2.433 104 D HA 0.419 5.059 4.640 0.000 0.000 0.236 104 D C 0.217 176.474 176.300 -0.071 0.000 1.026 104 D CA -0.445 53.567 54.000 0.021 0.000 0.884 104 D CB 1.331 42.149 40.800 0.029 0.000 1.384 104 D HN 0.474 nan 8.370 nan 0.000 0.477 105 N N -0.212 118.454 118.700 -0.057 0.000 2.878 105 N HA -0.151 4.589 4.740 0.000 0.000 0.247 105 N C -0.021 175.372 175.510 -0.195 0.000 1.021 105 N CA 1.113 54.096 53.050 -0.112 0.000 0.873 105 N CB -0.696 37.706 38.487 -0.141 0.000 1.128 105 N HN 0.353 nan 8.380 nan 0.000 0.571 106 V N -3.125 116.680 119.914 -0.181 0.000 3.823 106 V HA 0.472 4.593 4.120 0.000 0.000 0.511 106 V C -0.209 175.834 176.094 -0.085 0.000 1.722 106 V CA -0.392 61.780 62.300 -0.213 0.000 2.032 106 V CB 0.416 31.949 31.823 -0.483 0.000 1.128 106 V HN 0.088 nan 8.190 nan 0.000 0.581 107 L N 0.923 122.081 121.223 -0.109 0.000 2.543 107 L HA 0.714 5.054 4.340 0.000 0.000 0.265 107 L C -0.739 176.033 176.870 -0.163 0.000 0.945 107 L CA -0.719 54.003 54.840 -0.198 0.000 0.869 107 L CB 2.685 44.473 42.059 -0.451 0.000 1.294 107 L HN 0.079 nan 8.230 nan 0.000 0.405 108 V N 0.191 120.038 119.914 -0.113 0.000 2.617 108 V HA 0.363 4.483 4.120 0.000 0.000 0.298 108 V C 0.157 176.278 176.094 0.046 0.000 1.048 108 V CA -0.841 61.471 62.300 0.020 0.000 0.964 108 V CB 1.832 33.711 31.823 0.093 0.000 1.004 108 V HN 0.891 nan 8.190 nan 0.000 0.466 109 C N 5.470 124.905 119.300 0.225 0.000 2.527 109 C HA 0.431 4.891 4.460 0.000 0.000 0.396 109 C C -0.728 174.344 174.990 0.136 0.000 1.289 109 C CA -1.092 58.094 59.018 0.279 0.000 2.047 109 C CB 0.759 28.630 27.740 0.218 0.000 2.568 109 C HN 0.862 nan 8.230 nan 0.000 0.573 110 P HA -0.037 nan 4.420 nan 0.000 0.223 110 P C -0.023 177.126 177.300 -0.251 0.000 1.151 110 P CA 0.888 63.703 63.100 -0.474 0.000 0.787 110 P CB -0.190 30.769 31.700 -1.235 0.000 0.788 111 N N 0.161 118.815 118.700 -0.077 0.000 2.421 111 N HA -0.004 4.737 4.740 0.000 0.000 0.260 111 N C 1.124 176.743 175.510 0.183 0.000 1.173 111 N CA 0.194 53.338 53.050 0.156 0.000 0.960 111 N CB -0.076 38.573 38.487 0.270 0.000 1.273 111 N HN -0.058 nan 8.380 nan 0.000 0.497 112 S N 2.891 118.626 115.700 0.059 0.000 2.380 112 S HA -0.267 4.203 4.470 0.000 0.000 0.229 112 S C 1.294 175.931 174.600 0.062 0.000 1.043 112 S CA 1.325 59.502 58.200 -0.037 0.000 1.038 112 S CB -0.459 62.706 63.200 -0.058 0.000 0.872 112 S HN 0.678 nan 8.310 nan 0.000 0.456 113 N N 0.664 119.418 118.700 0.089 0.000 2.509 113 N HA 0.134 4.875 4.740 0.000 0.000 0.239 113 N C -0.568 175.011 175.510 0.115 0.000 1.215 113 N CA -0.156 52.946 53.050 0.087 0.000 0.882 113 N CB -0.425 38.100 38.487 0.064 0.000 1.189 113 N HN 0.532 nan 8.380 nan 0.000 0.490 114 C N 0.263 119.678 119.300 0.191 0.000 2.388 114 C HA 0.343 4.803 4.460 0.000 0.000 0.362 114 C C 1.947 176.955 174.990 0.031 0.000 1.266 114 C CA -0.892 58.192 59.018 0.111 0.000 2.028 114 C CB -0.620 27.158 27.740 0.063 0.000 2.440 114 C HN 0.537 nan 8.230 nan 0.000 0.547 115 I N 4.460 124.996 120.570 -0.057 0.000 2.493 115 I HA -0.076 4.095 4.170 0.000 0.000 0.254 115 I C 2.457 178.428 176.117 -0.244 0.000 1.160 115 I CA 2.078 63.306 61.300 -0.120 0.000 1.445 115 I CB -0.135 37.789 38.000 -0.126 0.000 1.086 115 I HN 0.864 nan 8.210 nan 0.000 0.433 116 S N -2.002 113.452 115.700 -0.411 0.000 2.603 116 S HA -0.093 4.377 4.470 0.000 0.000 0.229 116 S C 1.646 176.046 174.600 -0.334 0.000 0.972 116 S CA 0.539 58.430 58.200 -0.515 0.000 0.935 116 S CB -0.911 61.926 63.200 -0.606 0.000 0.769 116 S HN 0.606 nan 8.310 nan 0.000 0.536 117 H N 1.132 120.143 119.070 -0.098 0.000 2.370 117 H HA 0.453 5.009 4.556 -0.000 0.000 0.304 117 H C 1.858 177.153 175.328 -0.055 0.000 1.055 117 H CA 0.948 56.962 56.048 -0.056 0.000 1.373 117 H CB 0.071 29.811 29.762 -0.037 0.000 1.423 117 H HN 0.545 nan 8.280 nan 0.000 0.533 118 A N 0.673 123.530 122.820 0.062 0.000 2.708 118 A HA 0.160 4.480 4.320 0.000 0.000 0.293 118 A C -0.203 177.370 177.584 -0.018 0.000 1.303 118 A CA -0.180 51.868 52.037 0.019 0.000 0.949 118 A CB 0.164 19.174 19.000 0.016 0.000 1.121 118 A HN 0.144 nan 8.150 nan 0.000 0.542 119 E N 0.840 121.010 120.200 -0.050 0.000 2.221 119 E HA 0.368 4.719 4.350 0.000 0.000 0.268 119 E C -2.523 174.038 176.600 -0.065 0.000 0.933 119 E CA -2.039 54.317 56.400 -0.074 0.000 0.809 119 E CB 1.490 31.109 29.700 -0.134 0.000 1.190 119 E HN 0.083 nan 8.360 nan 0.000 0.406 120 P HA 0.088 nan 4.420 nan 0.000 0.218 120 P C -0.295 176.989 177.300 -0.028 0.000 1.793 120 P CA 0.009 63.090 63.100 -0.031 0.000 0.941 120 P CB -0.202 31.485 31.700 -0.021 0.000 1.919 121 V N -2.248 117.642 119.914 -0.040 0.000 3.167 121 V HA 0.762 4.882 4.120 0.000 0.000 0.310 121 V C -0.486 175.612 176.094 0.007 0.000 1.207 121 V CA -1.048 61.246 62.300 -0.009 0.000 1.059 121 V CB 1.948 33.764 31.823 -0.012 0.000 1.079 121 V HN 0.100 nan 8.190 nan 0.000 0.446 122 S N 1.568 117.305 115.700 0.061 0.000 2.525 122 S HA 0.660 5.130 4.470 0.000 0.000 0.290 122 S C 0.147 174.831 174.600 0.141 0.000 1.152 122 S CA -0.026 58.213 58.200 0.065 0.000 1.072 122 S CB 1.292 64.518 63.200 0.044 0.000 1.027 122 S HN 1.609 nan 8.310 nan 0.000 0.500 123 S N 1.494 117.265 115.700 0.118 0.000 2.589 123 S HA 0.598 5.068 4.470 0.000 0.000 0.265 123 S C -0.046 174.674 174.600 0.200 0.000 1.342 123 S CA -0.420 57.899 58.200 0.199 0.000 1.005 123 S CB 0.889 64.182 63.200 0.155 0.000 0.909 123 S HN 0.742 nan 8.310 nan 0.000 0.555 124 S N 1.024 116.893 115.700 0.281 0.000 2.582 124 S HA 0.618 5.088 4.470 0.000 0.000 0.287 124 S C -1.912 172.839 174.600 0.252 0.000 1.146 124 S CA -0.667 57.652 58.200 0.198 0.000 0.941 124 S CB 0.098 63.313 63.200 0.026 0.000 1.115 124 S HN 0.582 nan 8.310 nan 0.000 0.458 125 F N 1.988 121.942 119.950 0.005 0.000 2.611 125 F HA 0.862 5.389 4.527 -0.000 0.000 0.324 125 F C 0.525 176.332 175.800 0.012 0.000 1.061 125 F CA -0.572 57.440 58.000 0.020 0.000 0.954 125 F CB 1.930 40.957 39.000 0.045 0.000 1.301 125 F HN 0.686 nan 8.300 nan 0.000 0.482 126 A N 0.986 123.899 122.820 0.154 0.000 2.294 126 A HA 0.812 5.132 4.320 0.000 0.000 0.330 126 A C -1.362 176.293 177.584 0.118 0.000 1.133 126 A CA -0.692 51.398 52.037 0.089 0.000 0.836 126 A CB 1.417 20.430 19.000 0.021 0.000 1.190 126 A HN 0.558 nan 8.150 nan 0.000 0.492 127 V N 1.227 121.187 119.914 0.077 0.000 2.680 127 V HA 0.879 4.999 4.120 0.000 0.000 0.309 127 V C -0.647 175.472 176.094 0.042 0.000 1.052 127 V CA -0.469 61.872 62.300 0.067 0.000 0.908 127 V CB 1.962 33.818 31.823 0.055 0.000 1.001 127 V HN 1.202 nan 8.190 nan 0.000 0.431 128 R N 3.459 123.982 120.500 0.037 0.000 2.808 128 R HA 0.438 4.778 4.340 0.000 0.000 0.254 128 R C -1.589 174.721 176.300 0.017 0.000 1.145 128 R CA -0.789 55.324 56.100 0.023 0.000 1.066 128 R CB 1.035 31.348 30.300 0.022 0.000 1.268 128 R HN 0.535 nan 8.270 nan 0.000 0.447 129 K N 2.325 122.728 120.400 0.004 0.000 2.098 129 K HA 0.381 4.701 4.320 0.000 0.000 0.261 129 K C 0.279 176.882 176.600 0.005 0.000 0.987 129 K CA -0.773 55.513 56.287 -0.002 0.000 0.916 129 K CB 0.858 33.347 32.500 -0.017 0.000 1.039 129 K HN 0.835 nan 8.250 nan 0.000 0.455 130 R N 1.823 122.328 120.500 0.009 0.000 2.009 130 R HA 0.257 4.598 4.340 0.000 0.000 0.206 130 R C 0.869 177.173 176.300 0.007 0.000 1.356 130 R CA 0.768 56.875 56.100 0.011 0.000 1.088 130 R CB -0.226 30.085 30.300 0.018 0.000 0.959 130 R HN 0.558 nan 8.270 nan 0.000 0.469 131 A N 0.051 122.877 122.820 0.010 0.000 2.509 131 A HA -0.000 4.320 4.320 0.000 0.000 0.157 131 A C 0.728 178.320 177.584 0.013 0.000 1.886 131 A CA 0.357 52.399 52.037 0.008 0.000 1.223 131 A CB -0.515 18.490 19.000 0.008 0.000 1.330 131 A HN 0.513 nan 8.150 nan 0.000 0.381 132 N N 0.133 118.848 118.700 0.024 0.000 2.557 132 N HA 0.231 4.971 4.740 0.000 0.000 0.217 132 N C 0.113 175.662 175.510 0.065 0.000 1.062 132 N CA 0.493 53.566 53.050 0.038 0.000 0.863 132 N CB 0.428 38.938 38.487 0.039 0.000 1.390 132 N HN 0.407 nan 8.380 nan 0.000 0.445 133 D N -0.094 120.350 120.400 0.073 0.000 2.664 133 D HA 0.239 4.879 4.640 0.000 0.000 0.292 133 D C -0.989 175.355 176.300 0.073 0.000 1.214 133 D CA -0.603 53.480 54.000 0.138 0.000 0.932 133 D CB 1.787 42.725 40.800 0.231 0.000 1.420 133 D HN -0.157 nan 8.370 nan 0.000 0.471 134 I N 0.945 121.564 120.570 0.080 0.000 2.347 134 I HA 0.289 4.459 4.170 0.000 0.000 0.283 134 I C 0.181 176.371 176.117 0.123 0.000 1.058 134 I CA -0.446 60.869 61.300 0.026 0.000 1.202 134 I CB 0.315 38.253 38.000 -0.103 0.000 1.386 134 I HN 0.433 nan 8.210 nan 0.000 0.475 135 A N 8.376 131.261 122.820 0.108 0.000 2.395 135 A HA 0.511 4.831 4.320 0.000 0.000 0.286 135 A C 0.140 177.824 177.584 0.166 0.000 1.193 135 A CA -0.335 51.787 52.037 0.141 0.000 0.852 135 A CB -0.217 18.838 19.000 0.091 0.000 1.118 135 A HN 0.675 nan 8.150 nan 0.000 0.524 136 L N 1.652 123.033 121.223 0.263 0.000 2.265 136 L HA 0.566 4.906 4.340 0.000 0.000 0.288 136 L C 0.232 177.385 176.870 0.471 0.000 1.058 136 L CA -0.698 54.370 54.840 0.381 0.000 0.809 136 L CB 0.540 42.857 42.059 0.430 0.000 1.179 136 L HN 0.652 nan 8.230 nan 0.000 0.429 137 K N 2.571 123.089 120.400 0.196 0.000 2.118 137 K HA 0.409 4.729 4.320 0.000 0.000 0.264 137 K C -0.660 175.656 176.600 -0.473 0.000 1.000 137 K CA -0.576 55.694 56.287 -0.028 0.000 0.929 137 K CB 1.376 33.845 32.500 -0.051 0.000 1.021 137 K HN 0.797 nan 8.250 nan 0.000 0.463 138 C N 3.871 122.837 119.300 -0.558 0.000 2.539 138 C HA 0.193 4.654 4.460 0.000 0.000 0.392 138 C C 1.666 176.387 174.990 -0.448 0.000 1.269 138 C CA -0.383 58.115 59.018 -0.865 0.000 2.250 138 C CB 0.334 27.807 27.740 -0.445 0.000 2.584 138 C HN 1.137 nan 8.230 nan 0.000 0.589 139 K N 2.660 122.793 120.400 -0.444 0.000 2.031 139 K HA -0.079 4.241 4.320 0.000 0.000 0.205 139 K C 0.918 177.266 176.600 -0.419 0.000 1.049 139 K CA 2.008 58.042 56.287 -0.422 0.000 0.939 139 K CB -0.240 31.929 32.500 -0.552 0.000 0.717 139 K HN 0.847 nan 8.250 nan 0.000 0.438 140 Y N 0.675 120.895 120.300 -0.133 0.000 2.201 140 Y HA -0.124 4.427 4.550 0.001 0.000 0.274 140 Y C 2.878 178.737 175.900 -0.068 0.000 1.085 140 Y CA 0.908 58.958 58.100 -0.084 0.000 1.079 140 Y CB -0.922 37.493 38.460 -0.074 0.000 1.017 140 Y HN 0.328 nan 8.280 nan 0.000 0.480 141 C N -0.019 119.356 119.300 0.125 0.000 2.410 141 C HA -0.112 4.348 4.460 0.000 0.000 0.281 141 C C 1.152 176.155 174.990 0.021 0.000 1.318 141 C CA 0.570 59.632 59.018 0.073 0.000 1.776 141 C CB -1.393 26.406 27.740 0.099 0.000 1.942 141 C HN 0.731 nan 8.230 nan 0.000 0.508 142 E N -0.264 119.918 120.200 -0.029 0.000 3.413 142 E HA -0.175 4.175 4.350 0.000 0.000 0.300 142 E C -0.481 176.089 176.600 -0.051 0.000 0.891 142 E CA 0.714 57.076 56.400 -0.063 0.000 1.050 142 E CB -1.077 28.594 29.700 -0.048 0.000 1.534 142 E HN 0.790 nan 8.360 nan 0.000 0.436 143 K N 1.111 121.505 120.400 -0.011 0.000 2.110 143 K HA 0.399 4.720 4.320 0.000 0.000 0.263 143 K C 0.038 176.596 176.600 -0.070 0.000 0.975 143 K CA -0.411 55.846 56.287 -0.049 0.000 0.895 143 K CB 1.699 34.196 32.500 -0.005 0.000 1.060 143 K HN 0.081 nan 8.250 nan 0.000 0.448 144 E N 2.301 122.370 120.200 -0.218 0.000 2.191 144 E HA 0.362 4.712 4.350 0.000 0.000 0.278 144 E C -1.389 175.009 176.600 -0.337 0.000 0.972 144 E CA -0.507 55.816 56.400 -0.129 0.000 0.804 144 E CB 0.692 30.343 29.700 -0.083 0.000 1.110 144 E HN 0.302 nan 8.360 nan 0.000 0.394 145 F N 1.080 121.112 119.950 0.136 0.000 2.603 145 F HA 0.349 4.876 4.527 -0.001 0.000 0.317 145 F C -0.014 175.861 175.800 0.125 0.000 1.066 145 F CA -0.904 57.176 58.000 0.134 0.000 0.941 145 F CB 2.307 41.414 39.000 0.178 0.000 1.291 145 F HN 0.278 nan 8.300 nan 0.000 0.472 146 S N 1.643 117.514 115.700 0.286 0.000 2.523 146 S HA 0.048 4.518 4.470 0.000 0.000 0.275 146 S C 1.228 175.921 174.600 0.154 0.000 1.281 146 S CA -0.529 57.789 58.200 0.196 0.000 1.050 146 S CB 0.349 63.627 63.200 0.131 0.000 0.937 146 S HN 0.838 nan 8.310 nan 0.000 0.492 147 H N 4.580 123.686 119.070 0.060 0.000 2.368 147 H HA -0.243 4.313 4.556 0.000 0.000 0.292 147 H C 1.085 176.398 175.328 -0.025 0.000 1.117 147 H CA 2.498 58.540 56.048 -0.011 0.000 1.231 147 H CB -0.527 29.207 29.762 -0.045 0.000 1.359 147 H HN 0.658 nan 8.280 nan 0.000 0.490 148 N N 0.006 118.231 118.700 -0.791 0.000 2.223 148 N HA -0.085 4.655 4.740 0.000 0.000 0.185 148 N C 2.171 177.540 175.510 -0.236 0.000 1.016 148 N CA 1.308 53.995 53.050 -0.606 0.000 0.863 148 N CB 0.109 38.342 38.487 -0.423 0.000 0.983 148 N HN 0.134 nan 8.380 nan 0.000 0.429 149 V N -0.060 119.787 119.914 -0.111 0.000 2.446 149 V HA -0.081 4.040 4.120 0.000 0.000 0.244 149 V C 1.737 177.777 176.094 -0.089 0.000 1.039 149 V CA 1.015 63.290 62.300 -0.043 0.000 1.045 149 V CB 0.093 31.966 31.823 0.083 0.000 0.681 149 V HN 0.134 nan 8.190 nan 0.000 0.459 150 V N -0.556 119.306 119.914 -0.086 0.000 3.141 150 V HA -0.086 4.034 4.120 0.000 0.000 0.265 150 V C 2.159 178.163 176.094 -0.151 0.000 1.126 150 V CA 0.634 62.840 62.300 -0.158 0.000 1.141 150 V CB -0.634 31.068 31.823 -0.202 0.000 0.743 150 V HN 0.307 nan 8.190 nan 0.000 0.492 151 L N 0.336 121.482 121.223 -0.128 0.000 1.925 151 L HA 0.282 4.622 4.340 0.000 0.000 0.214 151 L C 1.344 178.184 176.870 -0.049 0.000 1.091 151 L CA 2.221 57.006 54.840 -0.092 0.000 0.768 151 L CB -0.958 41.030 42.059 -0.118 0.000 0.887 151 L HN 0.423 nan 8.230 nan 0.000 0.433 152 A N -1.317 121.472 122.820 -0.051 0.000 2.312 152 A HA 0.713 5.033 4.320 0.000 0.000 0.310 152 A C -0.626 176.935 177.584 -0.040 0.000 1.139 152 A CA -0.497 51.524 52.037 -0.027 0.000 0.886 152 A CB 1.555 20.550 19.000 -0.009 0.000 1.350 152 A HN 0.598 nan 8.150 nan 0.000 0.479 153 N N 0.000 118.683 118.700 -0.029 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 153 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667