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 3c1l_1_F DATA FIRST_RESID 4 DATA SEQUENCE KISALDXXXG ELSEPTKAYF AKCEEKLGLV PNVLKAYAFD DKKLRAFTDI DATA SEQUENCE YNDLXLGESG LSKLDREXIA VAVSSINHCY YCLTAHGAAV RQLSGDPALG DATA SEQUENCE EXLVXNFRAA DLSPRQTAXL EFAVKLTEEP AKIVEADRAA LRKAGFSDRD DATA SEQUENCE IWDIASTAAF FNXSNRVAAA IDXRPNDEYH AXAR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.633 176.600 0.056 0.000 0.988 4 K CA 0.000 56.312 56.287 0.041 0.000 0.838 4 K CB 0.000 32.522 32.500 0.036 0.000 1.064 5 I N -1.155 119.445 120.570 0.050 0.000 3.428 5 I HA 0.280 4.454 4.170 0.007 0.000 0.286 5 I C 0.606 176.755 176.117 0.052 0.000 1.287 5 I CA 0.831 62.169 61.300 0.064 0.000 1.396 5 I CB -0.081 37.951 38.000 0.054 0.000 1.062 5 I HN 0.957 nan 8.210 nan 0.000 0.471 6 S N -0.735 114.983 115.700 0.030 0.000 2.661 6 S HA 0.766 5.240 4.470 0.007 0.000 0.268 6 S C 0.274 174.877 174.600 0.005 0.000 1.162 6 S CA -0.322 57.886 58.200 0.014 0.000 0.817 6 S CB 0.700 63.883 63.200 -0.028 0.000 1.141 6 S HN 0.280 nan 8.310 nan 0.000 0.477 7 A N 0.085 122.902 122.820 -0.004 0.000 2.251 7 A HA 0.526 4.850 4.320 0.007 0.000 0.209 7 A C 0.460 178.025 177.584 -0.031 0.000 1.187 7 A CA -0.007 52.024 52.037 -0.009 0.000 0.823 7 A CB -0.610 18.389 19.000 -0.002 0.000 0.846 7 A HN 0.647 nan 8.150 nan 0.000 0.486 8 L N -0.220 120.971 121.223 -0.052 0.000 2.344 8 L HA 0.465 4.810 4.340 0.007 0.000 0.272 8 L C -0.149 176.669 176.870 -0.086 0.000 1.035 8 L CA -0.833 53.959 54.840 -0.080 0.000 0.807 8 L CB 1.461 43.450 42.059 -0.117 0.000 1.237 8 L HN 0.243 nan 8.230 nan 0.000 0.442 14 E N 0.375 120.596 120.200 0.035 0.000 2.354 14 E HA 0.630 4.985 4.350 0.007 0.000 0.269 14 E C 0.482 177.097 176.600 0.026 0.000 1.036 14 E CA -0.473 55.946 56.400 0.032 0.000 0.876 14 E CB 0.360 30.073 29.700 0.021 0.000 1.009 14 E HN 0.629 nan 8.360 nan 0.000 0.416 15 L N 1.645 122.882 121.223 0.023 0.000 2.492 15 L HA 0.178 4.523 4.340 0.007 0.000 0.280 15 L C 1.402 178.248 176.870 -0.040 0.000 1.240 15 L CA -0.140 54.691 54.840 -0.016 0.000 0.831 15 L CB 0.656 42.692 42.059 -0.038 0.000 1.100 15 L HN 0.832 nan 8.230 nan 0.000 0.505 16 S N 0.371 116.027 115.700 -0.074 0.000 2.624 16 S HA 0.134 4.608 4.470 0.007 0.000 0.263 16 S C 0.777 175.332 174.600 -0.074 0.000 1.287 16 S CA -0.813 57.347 58.200 -0.066 0.000 0.990 16 S CB 1.242 64.398 63.200 -0.073 0.000 0.950 16 S HN 0.557 nan 8.310 nan 0.000 0.561 17 E N 1.075 121.245 120.200 -0.050 0.000 2.072 17 E HA -0.017 4.338 4.350 0.007 0.000 0.191 17 E C -0.605 175.965 176.600 -0.049 0.000 0.985 17 E CA 1.130 57.506 56.400 -0.040 0.000 0.801 17 E CB -2.110 27.576 29.700 -0.022 0.000 0.750 17 E HN 0.551 nan 8.360 nan 0.000 0.452 18 P HA -0.085 nan 4.420 nan 0.000 0.216 18 P C 1.289 178.538 177.300 -0.084 0.000 1.150 18 P CA 1.624 64.693 63.100 -0.052 0.000 0.837 18 P CB -0.083 31.578 31.700 -0.064 0.000 0.786 19 T N -1.053 113.395 114.554 -0.177 0.000 2.978 19 T HA -0.000 4.354 4.350 0.007 0.000 0.262 19 T C 1.641 176.041 174.700 -0.500 0.000 1.063 19 T CA 0.819 62.691 62.100 -0.380 0.000 1.140 19 T CB -0.309 68.286 68.868 -0.455 0.000 0.886 19 T HN 0.185 nan 8.240 nan 0.000 0.470 20 K N 1.131 121.376 120.400 -0.258 0.000 2.147 20 K HA 0.069 4.393 4.320 0.007 0.000 0.205 20 K C 2.438 179.021 176.600 -0.029 0.000 1.049 20 K CA 1.101 57.311 56.287 -0.127 0.000 0.936 20 K CB -0.121 32.351 32.500 -0.047 0.000 0.722 20 K HN 0.290 nan 8.250 nan 0.000 0.446 21 A N -0.077 122.732 122.820 -0.018 0.000 1.984 21 A HA -0.100 4.225 4.320 0.007 0.000 0.214 21 A C 1.863 179.499 177.584 0.086 0.000 1.173 21 A CA 0.484 52.543 52.037 0.036 0.000 0.673 21 A CB -0.428 18.591 19.000 0.031 0.000 0.830 21 A HN 0.323 nan 8.150 nan 0.000 0.453 22 Y N -0.273 120.002 120.300 -0.041 0.000 2.224 22 Y HA -0.181 4.374 4.550 0.009 0.000 0.289 22 Y C 1.792 177.836 175.900 0.241 0.000 1.146 22 Y CA 1.532 59.661 58.100 0.048 0.000 1.182 22 Y CB -0.247 38.209 38.460 -0.007 0.000 0.983 22 Y HN 0.309 nan 8.280 nan 0.000 0.524 23 F N -0.432 119.554 119.950 0.060 0.000 2.163 23 F HA -0.004 4.527 4.527 0.007 0.000 0.297 23 F C 2.651 178.418 175.800 -0.055 0.000 1.094 23 F CA 0.591 58.585 58.000 -0.011 0.000 1.290 23 F CB -1.674 37.357 39.000 0.052 0.000 1.017 23 F HN 0.113 nan 8.300 nan 0.000 0.483 24 A N 0.237 123.153 122.820 0.161 0.000 1.940 24 A HA -0.257 4.067 4.320 0.007 0.000 0.221 24 A C 2.399 179.989 177.584 0.009 0.000 1.190 24 A CA 1.948 54.024 52.037 0.065 0.000 0.647 24 A CB -0.583 18.446 19.000 0.048 0.000 0.821 24 A HN 0.119 nan 8.150 nan 0.000 0.457 25 K N -0.663 119.719 120.400 -0.030 0.000 2.031 25 K HA -0.060 4.264 4.320 0.007 0.000 0.205 25 K C 2.160 178.689 176.600 -0.118 0.000 1.049 25 K CA 1.246 57.483 56.287 -0.083 0.000 0.939 25 K CB -1.188 31.239 32.500 -0.121 0.000 0.717 25 K HN 0.594 nan 8.250 nan 0.000 0.438 26 C N 1.139 120.330 119.300 -0.182 0.000 2.398 26 C HA -0.155 4.309 4.460 0.007 0.000 0.276 26 C C 2.721 177.653 174.990 -0.097 0.000 1.222 26 C CA 1.395 60.316 59.018 -0.162 0.000 1.746 26 C CB -0.690 26.948 27.740 -0.170 0.000 2.039 26 C HN 0.592 nan 8.230 nan 0.000 0.470 27 E N 1.279 121.436 120.200 -0.071 0.000 2.077 27 E HA -0.178 4.177 4.350 0.007 0.000 0.193 27 E C 1.860 178.432 176.600 -0.045 0.000 0.989 27 E CA 1.705 58.071 56.400 -0.057 0.000 0.800 27 E CB -0.362 29.321 29.700 -0.029 0.000 0.746 27 E HN 0.654 nan 8.360 nan 0.000 0.452 28 E N -0.116 120.061 120.200 -0.038 0.000 2.007 28 E HA -0.220 4.134 4.350 0.007 0.000 0.194 28 E C 2.431 179.011 176.600 -0.033 0.000 0.999 28 E CA 1.957 58.339 56.400 -0.030 0.000 0.811 28 E CB -0.288 29.398 29.700 -0.024 0.000 0.762 28 E HN 0.352 nan 8.360 nan 0.000 0.450 29 K N 1.509 121.885 120.400 -0.040 0.000 2.001 29 K HA -0.035 4.289 4.320 0.007 0.000 0.208 29 K C 1.411 177.994 176.600 -0.027 0.000 1.048 29 K CA 1.270 57.539 56.287 -0.030 0.000 0.932 29 K CB -1.215 31.265 32.500 -0.033 0.000 0.715 29 K HN 0.035 nan 8.250 nan 0.000 0.437 30 L N -1.173 120.026 121.223 -0.040 0.000 2.431 30 L HA 0.532 4.876 4.340 0.007 0.000 0.260 30 L C 1.575 178.410 176.870 -0.059 0.000 1.098 30 L CA -0.603 54.211 54.840 -0.042 0.000 0.800 30 L CB 1.581 43.611 42.059 -0.048 0.000 1.210 30 L HN 0.287 nan 8.230 nan 0.000 0.465 31 G N 1.172 109.929 108.800 -0.071 0.000 3.440 31 G HA2 0.453 4.417 3.960 0.007 0.000 0.263 31 G HA3 0.453 4.417 3.960 0.007 0.000 0.263 31 G C -0.279 174.557 174.900 -0.106 0.000 1.236 31 G CA 0.206 45.260 45.100 -0.077 0.000 0.927 31 G HN 0.369 nan 8.290 nan 0.000 0.530 32 L N -4.476 116.673 121.223 -0.124 0.000 2.947 32 L HA 0.564 4.908 4.340 0.007 0.000 0.267 32 L C -1.058 175.711 176.870 -0.168 0.000 1.004 32 L CA -1.467 53.276 54.840 -0.160 0.000 0.937 32 L CB 1.159 43.074 42.059 -0.240 0.000 1.496 32 L HN -0.225 nan 8.230 nan 0.000 0.409 33 V N 1.258 121.049 119.914 -0.205 0.000 2.348 33 V HA 0.491 4.616 4.120 0.007 0.000 0.270 33 V C -2.064 173.887 176.094 -0.239 0.000 1.037 33 V CA -1.369 60.756 62.300 -0.292 0.000 0.872 33 V CB 0.780 32.291 31.823 -0.520 0.000 1.002 33 V HN 0.698 nan 8.190 nan 0.000 0.464 34 P HA 0.038 nan 4.420 nan 0.000 0.263 34 P C 0.541 177.851 177.300 0.018 0.000 1.175 34 P CA 0.352 63.457 63.100 0.008 0.000 0.761 34 P CB 0.543 32.302 31.700 0.099 0.000 0.794 35 N N 1.875 120.661 118.700 0.145 0.000 2.270 35 N HA -0.107 4.638 4.740 0.007 0.000 0.181 35 N C 1.715 177.277 175.510 0.087 0.000 1.016 35 N CA 0.551 53.675 53.050 0.122 0.000 0.870 35 N CB -0.782 37.832 38.487 0.213 0.000 0.979 35 N HN 0.173 nan 8.380 nan 0.000 0.431 36 V N 1.104 121.076 119.914 0.097 0.000 2.453 36 V HA -0.184 3.940 4.120 0.007 0.000 0.252 36 V C 1.867 177.952 176.094 -0.014 0.000 1.068 36 V CA 1.373 63.611 62.300 -0.103 0.000 1.070 36 V CB -0.260 31.427 31.823 -0.226 0.000 0.664 36 V HN 0.258 nan 8.190 nan 0.000 0.461 37 L N -0.681 120.571 121.223 0.048 0.000 2.109 37 L HA -0.122 4.222 4.340 0.007 0.000 0.207 37 L C 2.625 179.641 176.870 0.243 0.000 1.086 37 L CA 1.758 56.695 54.840 0.161 0.000 0.760 37 L CB -0.590 41.564 42.059 0.158 0.000 0.910 37 L HN 0.281 nan 8.230 nan 0.000 0.437 38 K N 0.252 120.702 120.400 0.083 0.000 2.217 38 K HA -0.040 4.285 4.320 0.007 0.000 0.202 38 K C 2.247 178.941 176.600 0.157 0.000 1.051 38 K CA 1.051 57.434 56.287 0.160 0.000 0.952 38 K CB -0.155 32.369 32.500 0.040 0.000 0.736 38 K HN 0.236 nan 8.250 nan 0.000 0.453 39 A N 0.725 123.593 122.820 0.080 0.000 1.898 39 A HA -0.152 4.173 4.320 0.007 0.000 0.216 39 A C 1.649 179.253 177.584 0.033 0.000 1.181 39 A CA 1.201 53.244 52.037 0.010 0.000 0.620 39 A CB -0.698 18.218 19.000 -0.139 0.000 0.819 39 A HN 0.287 nan 8.150 nan 0.000 0.442 40 Y N -0.197 120.096 120.300 -0.010 0.000 2.616 40 Y HA 0.143 4.697 4.550 0.006 0.000 0.296 40 Y C 2.495 178.271 175.900 -0.206 0.000 1.154 40 Y CA 0.328 58.346 58.100 -0.137 0.000 1.325 40 Y CB -0.219 38.124 38.460 -0.195 0.000 1.007 40 Y HN 0.343 nan 8.280 nan 0.000 0.542 41 A N 0.032 122.931 122.820 0.131 0.000 2.172 41 A HA -0.142 4.183 4.320 0.007 0.000 0.216 41 A C 1.755 179.362 177.584 0.038 0.000 1.154 41 A CA 0.866 52.970 52.037 0.112 0.000 0.701 41 A CB -1.454 17.708 19.000 0.270 0.000 0.789 41 A HN 0.647 nan 8.150 nan 0.000 0.465 42 F N -1.062 118.911 119.950 0.039 0.000 2.604 42 F HA 0.235 4.766 4.527 0.006 0.000 0.298 42 F C 0.080 175.889 175.800 0.014 0.000 1.131 42 F CA 0.259 58.267 58.000 0.012 0.000 1.457 42 F CB -0.002 38.990 39.000 -0.013 0.000 1.095 42 F HN 0.126 nan 8.300 nan 0.000 0.574 43 D N 0.327 120.341 120.400 -0.644 0.000 2.616 43 D HA 0.110 4.755 4.640 0.007 0.000 0.238 43 D C 0.005 176.145 176.300 -0.267 0.000 1.354 43 D CA -0.377 53.378 54.000 -0.408 0.000 0.970 43 D CB 1.064 41.545 40.800 -0.532 0.000 1.369 43 D HN -0.086 nan 8.370 nan 0.000 0.585 44 D N 2.773 123.083 120.400 -0.151 0.000 2.178 44 D HA -0.120 4.524 4.640 0.007 0.000 0.202 44 D C 2.028 178.267 176.300 -0.103 0.000 0.974 44 D CA 1.408 55.334 54.000 -0.122 0.000 0.841 44 D CB 0.252 40.989 40.800 -0.105 0.000 0.953 44 D HN 0.600 nan 8.370 nan 0.000 0.478 45 K N 1.651 121.999 120.400 -0.086 0.000 2.032 45 K HA -0.199 4.125 4.320 0.007 0.000 0.209 45 K C 2.060 178.633 176.600 -0.045 0.000 1.048 45 K CA 1.587 57.839 56.287 -0.057 0.000 0.927 45 K CB -0.784 31.693 32.500 -0.038 0.000 0.712 45 K HN 0.206 nan 8.250 nan 0.000 0.441 46 K N -0.506 119.857 120.400 -0.062 0.000 2.103 46 K HA 0.054 4.378 4.320 0.007 0.000 0.204 46 K C 2.197 178.813 176.600 0.025 0.000 1.052 46 K CA 0.961 57.257 56.287 0.016 0.000 0.945 46 K CB -0.196 32.308 32.500 0.006 0.000 0.722 46 K HN 0.209 nan 8.250 nan 0.000 0.443 47 L N 1.464 122.677 121.223 -0.018 0.000 2.017 47 L HA -0.139 4.205 4.340 0.007 0.000 0.208 47 L C 2.156 178.996 176.870 -0.051 0.000 1.073 47 L CA 1.716 56.544 54.840 -0.020 0.000 0.745 47 L CB -0.347 41.699 42.059 -0.021 0.000 0.894 47 L HN 0.027 nan 8.230 nan 0.000 0.432 48 R N -0.122 120.326 120.500 -0.087 0.000 2.081 48 R HA -0.045 4.300 4.340 0.007 0.000 0.235 48 R C 2.198 178.460 176.300 -0.064 0.000 1.131 48 R CA 1.391 57.429 56.100 -0.103 0.000 0.960 48 R CB -1.158 29.082 30.300 -0.100 0.000 0.856 48 R HN 0.543 nan 8.270 nan 0.000 0.436 49 A N 0.296 123.095 122.820 -0.035 0.000 1.892 49 A HA -0.222 4.103 4.320 0.007 0.000 0.218 49 A C 2.139 179.716 177.584 -0.013 0.000 1.188 49 A CA 1.617 53.647 52.037 -0.013 0.000 0.631 49 A CB -0.844 18.167 19.000 0.019 0.000 0.822 49 A HN 0.390 nan 8.150 nan 0.000 0.447 50 F N 1.778 121.610 119.950 -0.197 0.000 2.102 50 F HA -0.188 4.343 4.527 0.006 0.000 0.298 50 F C 2.751 178.498 175.800 -0.088 0.000 1.105 50 F CA 2.627 60.484 58.000 -0.238 0.000 1.239 50 F CB -0.730 37.840 39.000 -0.717 0.000 0.991 50 F HN 0.332 nan 8.300 nan 0.000 0.474 51 T N -2.395 112.090 114.554 -0.115 0.000 2.867 51 T HA -0.166 4.188 4.350 0.007 0.000 0.268 51 T C 1.654 176.277 174.700 -0.128 0.000 1.057 51 T CA 1.546 63.565 62.100 -0.135 0.000 1.136 51 T CB -0.670 68.184 68.868 -0.023 0.000 0.874 51 T HN 0.238 nan 8.240 nan 0.000 0.466 52 D N 1.260 121.590 120.400 -0.117 0.000 2.097 52 D HA 0.055 4.700 4.640 0.007 0.000 0.197 52 D C 2.096 178.313 176.300 -0.138 0.000 0.984 52 D CA 0.903 54.846 54.000 -0.095 0.000 0.826 52 D CB -0.251 40.507 40.800 -0.070 0.000 0.973 52 D HN 0.457 nan 8.370 nan 0.000 0.460 53 I N -0.303 120.158 120.570 -0.183 0.000 2.286 53 I HA -0.245 3.930 4.170 0.007 0.000 0.245 53 I C 2.256 178.097 176.117 -0.460 0.000 1.104 53 I CA 0.613 61.761 61.300 -0.253 0.000 1.397 53 I CB -0.302 37.601 38.000 -0.161 0.000 1.072 53 I HN -0.001 nan 8.210 nan 0.000 0.417 54 Y N 2.614 122.531 120.300 -0.639 0.000 2.081 54 Y HA -0.328 4.226 4.550 0.007 0.000 0.280 54 Y C 2.474 178.142 175.900 -0.387 0.000 1.163 54 Y CA 2.020 59.720 58.100 -0.666 0.000 1.135 54 Y CB -0.286 37.727 38.460 -0.745 0.000 0.970 54 Y HN 0.186 nan 8.280 nan 0.000 0.498 55 N N 0.310 118.963 118.700 -0.079 0.000 2.142 55 N HA -0.168 4.577 4.740 0.007 0.000 0.186 55 N C 1.564 176.998 175.510 -0.127 0.000 1.023 55 N CA 1.619 54.652 53.050 -0.028 0.000 0.852 55 N CB -0.738 37.780 38.487 0.051 0.000 0.998 55 N HN 0.576 nan 8.380 nan 0.000 0.424 56 D N 0.237 120.544 120.400 -0.155 0.000 2.092 56 D HA -0.051 4.593 4.640 0.007 0.000 0.193 56 D C 0.806 176.987 176.300 -0.198 0.000 0.994 56 D CA 0.613 54.528 54.000 -0.141 0.000 0.828 56 D CB 0.139 40.866 40.800 -0.121 0.000 0.963 56 D HN 0.061 nan 8.370 nan 0.000 0.450 60 G N 0.472 109.237 108.800 -0.058 0.000 2.588 60 G HA2 0.404 4.369 3.960 0.007 0.000 0.278 60 G HA3 0.404 4.369 3.960 0.007 0.000 0.278 60 G C -0.297 174.585 174.900 -0.029 0.000 1.307 60 G CA -0.166 44.908 45.100 -0.043 0.000 1.016 60 G HN 0.042 nan 8.290 nan 0.000 0.503 61 E N -0.752 119.434 120.200 -0.023 0.000 2.392 61 E HA 0.453 4.807 4.350 0.007 0.000 0.264 61 E C 0.146 176.741 176.600 -0.008 0.000 1.024 61 E CA 0.480 56.871 56.400 -0.015 0.000 0.903 61 E CB 1.242 30.930 29.700 -0.019 0.000 0.963 61 E HN 0.441 nan 8.360 nan 0.000 0.432 62 S N 0.413 116.114 115.700 0.002 0.000 2.597 62 S HA 0.447 4.922 4.470 0.007 0.000 0.274 62 S C 0.627 175.245 174.600 0.029 0.000 1.132 62 S CA -0.234 57.978 58.200 0.019 0.000 0.835 62 S CB 0.826 64.037 63.200 0.018 0.000 1.092 62 S HN 0.541 nan 8.310 nan 0.000 0.457 63 G N 1.407 110.237 108.800 0.049 0.000 2.534 63 G HA2 0.162 4.126 3.960 0.007 0.000 0.217 63 G HA3 0.162 4.126 3.960 0.007 0.000 0.217 63 G C 0.332 175.283 174.900 0.084 0.000 1.128 63 G CA 0.370 45.509 45.100 0.065 0.000 0.784 63 G HN 0.596 nan 8.290 nan 0.000 0.542 64 L N 2.099 123.371 121.223 0.081 0.000 2.349 64 L HA 0.332 4.676 4.340 0.007 0.000 0.275 64 L C 1.006 177.902 176.870 0.042 0.000 1.115 64 L CA -0.736 54.151 54.840 0.077 0.000 0.820 64 L CB 1.344 43.433 42.059 0.050 0.000 1.135 64 L HN 0.142 nan 8.230 nan 0.000 0.445 65 S N 2.041 117.765 115.700 0.041 0.000 2.596 65 S HA 0.140 4.614 4.470 0.007 0.000 0.260 65 S C 0.844 175.454 174.600 0.018 0.000 1.336 65 S CA -0.562 57.654 58.200 0.025 0.000 0.993 65 S CB 0.984 64.199 63.200 0.025 0.000 0.923 65 S HN 0.629 nan 8.310 nan 0.000 0.567 66 K N -0.314 120.095 120.400 0.015 0.000 2.097 66 K HA -0.052 4.273 4.320 0.007 0.000 0.205 66 K C 1.916 178.526 176.600 0.017 0.000 1.050 66 K CA 0.913 57.209 56.287 0.015 0.000 0.938 66 K CB -0.544 31.970 32.500 0.023 0.000 0.718 66 K HN 0.478 nan 8.250 nan 0.000 0.442 67 L N 2.069 123.303 121.223 0.019 0.000 2.046 67 L HA -0.161 4.183 4.340 0.007 0.000 0.208 67 L C 1.496 178.369 176.870 0.004 0.000 1.077 67 L CA 1.897 56.746 54.840 0.015 0.000 0.747 67 L CB -0.464 41.606 42.059 0.018 0.000 0.896 67 L HN 0.083 nan 8.230 nan 0.000 0.432 68 D N -0.268 120.138 120.400 0.011 0.000 2.133 68 D HA -0.210 4.434 4.640 0.007 0.000 0.195 68 D C 2.313 178.597 176.300 -0.026 0.000 0.997 68 D CA 1.450 55.454 54.000 0.007 0.000 0.840 68 D CB -0.036 40.786 40.800 0.037 0.000 0.947 68 D HN 0.406 nan 8.370 nan 0.000 0.452 69 R N 0.349 120.835 120.500 -0.023 0.000 2.090 69 R HA 0.006 4.351 4.340 0.007 0.000 0.228 69 R C 1.175 177.428 176.300 -0.079 0.000 1.110 69 R CA 0.401 56.476 56.100 -0.042 0.000 0.973 69 R CB 0.116 30.399 30.300 -0.028 0.000 0.869 69 R HN 0.200 nan 8.270 nan 0.000 0.440 73 A N 1.066 123.593 122.820 -0.487 0.000 1.883 73 A HA -0.123 4.201 4.320 0.007 0.000 0.217 73 A C 2.188 179.386 177.584 -0.643 0.000 1.186 73 A CA 2.433 53.816 52.037 -1.089 0.000 0.624 73 A CB -0.751 17.134 19.000 -1.858 0.000 0.822 73 A HN 0.193 nan 8.150 nan 0.000 0.444 74 V N -0.121 119.575 119.914 -0.363 0.000 2.295 74 V HA -0.252 3.873 4.120 0.007 0.000 0.246 74 V C 3.079 179.099 176.094 -0.125 0.000 1.049 74 V CA 1.990 64.184 62.300 -0.178 0.000 1.024 74 V CB -1.350 30.422 31.823 -0.084 0.000 0.648 74 V HN 0.630 nan 8.190 nan 0.000 0.447 75 A N -0.188 122.552 122.820 -0.133 0.000 1.908 75 A HA -0.187 4.138 4.320 0.007 0.000 0.218 75 A C 2.399 179.935 177.584 -0.080 0.000 1.181 75 A CA 2.298 54.278 52.037 -0.094 0.000 0.627 75 A CB -0.748 18.109 19.000 -0.239 0.000 0.818 75 A HN 0.347 nan 8.150 nan 0.000 0.445 76 V N -0.160 119.687 119.914 -0.112 0.000 2.295 76 V HA -0.215 3.910 4.120 0.007 0.000 0.246 76 V C 2.757 178.826 176.094 -0.042 0.000 1.049 76 V CA 2.337 64.599 62.300 -0.063 0.000 1.024 76 V CB -0.867 30.938 31.823 -0.029 0.000 0.648 76 V HN 0.566 nan 8.190 nan 0.000 0.447 77 S N -0.356 115.308 115.700 -0.060 0.000 2.399 77 S HA -0.208 4.267 4.470 0.007 0.000 0.231 77 S C 2.199 176.777 174.600 -0.037 0.000 1.022 77 S CA 1.637 59.830 58.200 -0.011 0.000 0.983 77 S CB -0.352 62.845 63.200 -0.004 0.000 0.803 77 S HN 0.599 nan 8.310 nan 0.000 0.480 78 S N 1.329 116.990 115.700 -0.066 0.000 2.355 78 S HA 0.001 4.476 4.470 0.007 0.000 0.222 78 S C 1.778 176.215 174.600 -0.272 0.000 1.031 78 S CA 0.842 58.973 58.200 -0.115 0.000 0.993 78 S CB -0.391 62.786 63.200 -0.038 0.000 0.859 78 S HN 0.473 nan 8.310 nan 0.000 0.453 79 I N 1.931 122.403 120.570 -0.163 0.000 2.226 79 I HA -0.163 4.012 4.170 0.007 0.000 0.245 79 I C 1.768 177.772 176.117 -0.188 0.000 1.100 79 I CA 1.104 62.306 61.300 -0.162 0.000 1.374 79 I CB -0.371 37.599 38.000 -0.049 0.000 1.057 79 I HN 0.288 nan 8.210 nan 0.000 0.413 80 N N -0.383 118.261 118.700 -0.093 0.000 2.467 80 N HA -0.077 4.667 4.740 0.007 0.000 0.184 80 N C -0.114 175.466 175.510 0.116 0.000 1.106 80 N CA 0.453 53.517 53.050 0.023 0.000 0.892 80 N CB -0.218 38.295 38.487 0.043 0.000 0.969 80 N HN 0.308 nan 8.380 nan 0.000 0.454 81 H N -1.134 117.978 119.070 0.070 0.000 2.672 81 H HA -0.183 4.377 4.556 0.007 0.000 0.325 81 H C -0.103 175.295 175.328 0.116 0.000 1.158 81 H CA 0.417 56.515 56.048 0.084 0.000 1.134 81 H CB -1.838 27.963 29.762 0.066 0.000 1.553 81 H HN 0.242 nan 8.280 nan 0.000 0.419 82 C N 2.189 121.603 119.300 0.190 0.000 2.225 82 C HA 0.200 4.664 4.460 0.007 0.000 0.328 82 C C 2.002 177.143 174.990 0.252 0.000 1.187 82 C CA -0.608 58.537 59.018 0.211 0.000 1.665 82 C CB -1.084 26.765 27.740 0.181 0.000 2.253 82 C HN 0.601 nan 8.230 nan 0.000 0.497 83 Y N 5.340 125.736 120.300 0.159 0.000 2.097 83 Y HA -0.182 4.372 4.550 0.007 0.000 0.282 83 Y C 1.848 177.839 175.900 0.150 0.000 1.152 83 Y CA 2.614 60.801 58.100 0.145 0.000 1.136 83 Y CB -1.154 37.387 38.460 0.135 0.000 0.975 83 Y HN 0.829 nan 8.280 nan 0.000 0.498 84 Y N 0.022 120.247 120.300 -0.125 0.000 2.053 84 Y HA -0.365 4.190 4.550 0.009 0.000 0.277 84 Y C 2.685 178.515 175.900 -0.117 0.000 1.159 84 Y CA 2.423 60.402 58.100 -0.201 0.000 1.125 84 Y CB -0.931 37.512 38.460 -0.027 0.000 0.969 84 Y HN 0.283 nan 8.280 nan 0.000 0.492 85 C N -0.372 119.088 119.300 0.265 0.000 2.467 85 C HA -0.062 4.403 4.460 0.007 0.000 0.279 85 C C 2.740 177.816 174.990 0.143 0.000 1.347 85 C CA 0.650 59.875 59.018 0.344 0.000 1.748 85 C CB -1.389 26.596 27.740 0.409 0.000 1.977 85 C HN 0.573 nan 8.230 nan 0.000 0.501 86 L N 0.715 121.975 121.223 0.061 0.000 2.046 86 L HA -0.159 4.185 4.340 0.007 0.000 0.208 86 L C 2.698 179.529 176.870 -0.065 0.000 1.077 86 L CA 1.712 56.563 54.840 0.019 0.000 0.747 86 L CB -1.108 40.998 42.059 0.078 0.000 0.896 86 L HN 0.348 nan 8.230 nan 0.000 0.432 87 T N -0.200 114.249 114.554 -0.174 0.000 2.708 87 T HA -0.180 4.175 4.350 0.007 0.000 0.266 87 T C 1.985 176.362 174.700 -0.538 0.000 1.037 87 T CA 1.461 63.376 62.100 -0.309 0.000 1.146 87 T CB -0.265 68.295 68.868 -0.514 0.000 0.865 87 T HN 0.450 nan 8.240 nan 0.000 0.435 88 A N 1.347 123.715 122.820 -0.754 0.000 1.854 88 A HA -0.092 4.232 4.320 0.007 0.000 0.214 88 A C 2.124 179.221 177.584 -0.813 0.000 1.192 88 A CA 1.053 52.357 52.037 -1.223 0.000 0.611 88 A CB -0.704 17.621 19.000 -1.125 0.000 0.832 88 A HN 0.579 nan 8.150 nan 0.000 0.442 89 H N -0.741 118.169 119.070 -0.266 0.000 2.482 89 H HA -0.003 4.558 4.556 0.008 0.000 0.286 89 H C 2.396 177.641 175.328 -0.138 0.000 1.017 89 H CA 0.877 56.833 56.048 -0.153 0.000 1.322 89 H CB -0.425 29.246 29.762 -0.153 0.000 1.426 89 H HN 0.516 nan 8.280 nan 0.000 0.546 90 G N 1.236 109.999 108.800 -0.062 0.000 2.446 90 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 90 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 90 G C 2.014 176.879 174.900 -0.058 0.000 1.168 90 G CA 1.313 46.385 45.100 -0.047 0.000 0.771 90 G HN 0.469 nan 8.290 nan 0.000 0.551 91 A N 1.279 124.024 122.820 -0.124 0.000 1.892 91 A HA 0.132 4.457 4.320 0.007 0.000 0.218 91 A C 2.860 180.420 177.584 -0.040 0.000 1.188 91 A CA 2.674 54.667 52.037 -0.072 0.000 0.631 91 A CB -0.965 17.981 19.000 -0.089 0.000 0.822 91 A HN 0.935 nan 8.150 nan 0.000 0.447 92 A N -0.788 121.988 122.820 -0.073 0.000 1.902 92 A HA -0.016 4.309 4.320 0.007 0.000 0.217 92 A C 2.251 179.844 177.584 0.014 0.000 1.181 92 A CA 1.871 53.903 52.037 -0.009 0.000 0.623 92 A CB -0.951 18.056 19.000 0.013 0.000 0.818 92 A HN 0.429 nan 8.150 nan 0.000 0.443 93 V N 0.079 119.998 119.914 0.008 0.000 2.343 93 V HA -0.265 3.860 4.120 0.007 0.000 0.247 93 V C 2.642 178.745 176.094 0.015 0.000 1.051 93 V CA 2.159 64.466 62.300 0.013 0.000 1.036 93 V CB -0.818 31.009 31.823 0.007 0.000 0.654 93 V HN 0.526 nan 8.190 nan 0.000 0.451 94 R N -0.309 120.199 120.500 0.013 0.000 2.083 94 R HA -0.260 4.085 4.340 0.007 0.000 0.237 94 R C 2.390 178.702 176.300 0.021 0.000 1.137 94 R CA 2.064 58.175 56.100 0.019 0.000 0.951 94 R CB -0.403 29.910 30.300 0.021 0.000 0.851 94 R HN 0.485 nan 8.270 nan 0.000 0.434 95 Q N 1.086 120.899 119.800 0.022 0.000 1.993 95 Q HA -0.103 4.241 4.340 0.007 0.000 0.202 95 Q C 2.072 178.087 176.000 0.024 0.000 0.984 95 Q CA 1.585 57.403 55.803 0.025 0.000 0.837 95 Q CB -0.259 28.497 28.738 0.030 0.000 0.902 95 Q HN 0.299 nan 8.270 nan 0.000 0.423 96 L N 0.198 121.437 121.223 0.026 0.000 2.131 96 L HA -0.133 4.211 4.340 0.007 0.000 0.210 96 L C 2.448 179.331 176.870 0.021 0.000 1.092 96 L CA 1.386 56.241 54.840 0.025 0.000 0.759 96 L CB -0.522 41.555 42.059 0.029 0.000 0.903 96 L HN 0.357 nan 8.230 nan 0.000 0.435 97 S N -1.005 114.708 115.700 0.020 0.000 2.478 97 S HA 0.110 4.585 4.470 0.007 0.000 0.222 97 S C 1.668 176.279 174.600 0.018 0.000 1.008 97 S CA 0.410 58.621 58.200 0.019 0.000 0.928 97 S CB 0.306 63.518 63.200 0.020 0.000 0.781 97 S HN 0.483 nan 8.310 nan 0.000 0.518 98 G N 1.270 110.081 108.800 0.018 0.000 2.153 98 G HA2 -0.236 3.729 3.960 0.007 0.000 0.252 98 G HA3 -0.236 3.729 3.960 0.007 0.000 0.252 98 G C -0.269 174.642 174.900 0.018 0.000 0.994 98 G CA 0.376 45.486 45.100 0.017 0.000 0.698 98 G HN 0.713 nan 8.290 nan 0.000 0.521 99 D N -0.570 119.842 120.400 0.019 0.000 2.375 99 D HA 0.499 5.143 4.640 0.007 0.000 0.259 99 D C -0.847 175.466 176.300 0.022 0.000 1.235 99 D CA -2.053 51.959 54.000 0.020 0.000 0.924 99 D CB 1.357 42.169 40.800 0.020 0.000 1.143 99 D HN 0.050 nan 8.370 nan 0.000 0.529 100 P HA -0.120 nan 4.420 nan 0.000 0.216 100 P C 1.162 178.478 177.300 0.026 0.000 1.150 100 P CA 1.310 64.425 63.100 0.025 0.000 0.843 100 P CB 0.291 32.006 31.700 0.025 0.000 0.787 101 A N -0.690 122.145 122.820 0.025 0.000 1.902 101 A HA -0.175 4.150 4.320 0.007 0.000 0.217 101 A C 2.162 179.763 177.584 0.029 0.000 1.181 101 A CA 1.426 53.478 52.037 0.025 0.000 0.623 101 A CB -1.654 17.360 19.000 0.022 0.000 0.818 101 A HN 0.162 nan 8.150 nan 0.000 0.443 102 L N 0.180 121.420 121.223 0.029 0.000 2.042 102 L HA -0.076 4.269 4.340 0.007 0.000 0.210 102 L C 2.434 179.325 176.870 0.034 0.000 1.076 102 L CA 2.285 57.145 54.840 0.033 0.000 0.749 102 L CB -1.006 41.071 42.059 0.030 0.000 0.893 102 L HN 0.325 nan 8.230 nan 0.000 0.432 103 G N -0.911 107.906 108.800 0.029 0.000 2.446 103 G HA2 -0.186 3.778 3.960 0.007 0.000 0.217 103 G HA3 -0.186 3.778 3.960 0.007 0.000 0.217 103 G C 0.888 175.808 174.900 0.033 0.000 1.168 103 G CA 0.402 45.518 45.100 0.026 0.000 0.771 103 G HN 0.400 nan 8.290 nan 0.000 0.551 110 F N 3.143 123.089 119.950 -0.007 0.000 2.333 110 F HA 0.127 4.659 4.527 0.008 0.000 0.300 110 F C 1.543 177.345 175.800 0.004 0.000 1.083 110 F CA 0.775 58.773 58.000 -0.002 0.000 1.395 110 F CB -0.030 38.966 39.000 -0.007 0.000 1.056 110 F HN 0.318 nan 8.300 nan 0.000 0.529 111 R N 0.848 120.924 120.500 -0.706 0.000 2.285 111 R HA 0.096 4.441 4.340 0.007 0.000 0.213 111 R C 2.295 178.493 176.300 -0.170 0.000 1.068 111 R CA 0.709 56.522 56.100 -0.478 0.000 1.004 111 R CB -0.517 29.460 30.300 -0.539 0.000 0.873 111 R HN 0.466 nan 8.270 nan 0.000 0.467 112 A N 1.293 124.048 122.820 -0.108 0.000 2.119 112 A HA 0.200 4.524 4.320 0.007 0.000 0.216 112 A C 1.129 178.713 177.584 0.001 0.000 1.152 112 A CA 0.615 52.628 52.037 -0.040 0.000 0.708 112 A CB 0.021 19.006 19.000 -0.025 0.000 0.805 112 A HN 0.302 nan 8.150 nan 0.000 0.460 113 A N 0.035 122.874 122.820 0.033 0.000 2.316 113 A HA 0.459 4.783 4.320 0.007 0.000 0.284 113 A C -0.393 177.227 177.584 0.059 0.000 1.115 113 A CA -0.200 51.872 52.037 0.059 0.000 0.812 113 A CB 0.167 19.225 19.000 0.097 0.000 1.064 113 A HN 0.225 nan 8.150 nan 0.000 0.489 114 D N 2.047 122.476 120.400 0.048 0.000 2.631 114 D HA 0.406 5.051 4.640 0.007 0.000 0.227 114 D C -0.282 176.048 176.300 0.050 0.000 1.146 114 D CA 0.067 54.092 54.000 0.042 0.000 1.009 114 D CB -0.465 40.352 40.800 0.029 0.000 1.057 114 D HN 0.423 nan 8.370 nan 0.000 0.509 115 L N 1.132 122.397 121.223 0.070 0.000 2.421 115 L HA 0.365 4.710 4.340 0.007 0.000 0.263 115 L C 1.104 178.010 176.870 0.060 0.000 1.122 115 L CA -1.005 53.879 54.840 0.074 0.000 0.804 115 L CB 1.261 43.386 42.059 0.111 0.000 1.150 115 L HN 0.281 nan 8.230 nan 0.000 0.457 116 S N 0.670 116.399 115.700 0.048 0.000 2.584 116 S HA 0.142 4.616 4.470 0.007 0.000 0.270 116 S C -1.901 172.728 174.600 0.048 0.000 1.346 116 S CA -0.975 57.246 58.200 0.035 0.000 1.018 116 S CB 0.591 63.801 63.200 0.017 0.000 0.899 116 S HN 0.427 nan 8.310 nan 0.000 0.542 117 P HA -0.103 nan 4.420 nan 0.000 0.218 117 P C 1.581 178.917 177.300 0.059 0.000 1.146 117 P CA 1.076 64.202 63.100 0.044 0.000 0.813 117 P CB 0.043 31.754 31.700 0.019 0.000 0.778 118 R N -0.239 120.278 120.500 0.027 0.000 2.057 118 R HA -0.102 4.243 4.340 0.007 0.000 0.229 118 R C 2.305 178.722 176.300 0.196 0.000 1.136 118 R CA 1.444 57.558 56.100 0.022 0.000 0.952 118 R CB -0.440 29.782 30.300 -0.129 0.000 0.848 118 R HN 0.171 nan 8.270 nan 0.000 0.430 119 Q N -0.637 119.240 119.800 0.129 0.000 2.061 119 Q HA -0.161 4.184 4.340 0.007 0.000 0.204 119 Q C 2.033 178.091 176.000 0.097 0.000 0.984 119 Q CA 2.481 58.355 55.803 0.118 0.000 0.846 119 Q CB -0.165 28.619 28.738 0.076 0.000 0.902 119 Q HN 0.362 nan 8.270 nan 0.000 0.421 120 T N 1.309 115.933 114.554 0.118 0.000 2.684 120 T HA -0.130 4.225 4.350 0.007 0.000 0.267 120 T C 0.999 175.779 174.700 0.133 0.000 1.036 120 T CA 0.826 63.016 62.100 0.150 0.000 1.148 120 T CB -0.474 68.490 68.868 0.161 0.000 0.863 120 T HN 0.453 nan 8.240 nan 0.000 0.436 124 E N 0.665 120.828 120.200 -0.062 0.000 2.106 124 E HA -0.122 4.232 4.350 0.007 0.000 0.192 124 E C 1.768 178.420 176.600 0.088 0.000 0.984 124 E CA 1.523 57.983 56.400 0.100 0.000 0.806 124 E CB 0.027 29.833 29.700 0.176 0.000 0.750 124 E HN 0.384 nan 8.360 nan 0.000 0.458 125 F N 1.568 121.478 119.950 -0.066 0.000 2.134 125 F HA -0.139 4.392 4.527 0.007 0.000 0.299 125 F C 2.259 178.003 175.800 -0.093 0.000 1.097 125 F CA 1.414 59.368 58.000 -0.077 0.000 1.264 125 F CB -0.169 38.764 39.000 -0.111 0.000 1.001 125 F HN -0.032 nan 8.300 nan 0.000 0.479 126 A N -0.544 122.267 122.820 -0.015 0.000 1.969 126 A HA -0.079 4.245 4.320 0.007 0.000 0.218 126 A C 2.284 179.783 177.584 -0.142 0.000 1.169 126 A CA 1.642 53.616 52.037 -0.105 0.000 0.635 126 A CB -1.260 17.683 19.000 -0.096 0.000 0.810 126 A HN 0.256 nan 8.150 nan 0.000 0.445 127 V N 0.113 119.961 119.914 -0.110 0.000 2.295 127 V HA -0.255 3.869 4.120 0.007 0.000 0.246 127 V C 2.538 178.583 176.094 -0.082 0.000 1.049 127 V CA 2.398 64.669 62.300 -0.047 0.000 1.024 127 V CB -0.559 31.307 31.823 0.072 0.000 0.648 127 V HN 0.673 nan 8.190 nan 0.000 0.447 128 K N -0.470 119.851 120.400 -0.132 0.000 2.057 128 K HA -0.170 4.154 4.320 0.007 0.000 0.206 128 K C 2.124 178.588 176.600 -0.227 0.000 1.050 128 K CA 1.318 57.509 56.287 -0.159 0.000 0.935 128 K CB -0.194 32.206 32.500 -0.166 0.000 0.715 128 K HN 0.293 nan 8.250 nan 0.000 0.439 129 L N 1.098 122.103 121.223 -0.364 0.000 2.083 129 L HA -0.145 4.200 4.340 0.007 0.000 0.209 129 L C 1.924 178.688 176.870 -0.177 0.000 1.083 129 L CA 1.860 56.500 54.840 -0.333 0.000 0.752 129 L CB -0.621 41.168 42.059 -0.451 0.000 0.899 129 L HN 0.190 nan 8.230 nan 0.000 0.433 130 T N -0.920 113.553 114.554 -0.136 0.000 2.701 130 T HA -0.132 4.222 4.350 0.007 0.000 0.263 130 T C 1.694 176.359 174.700 -0.059 0.000 1.040 130 T CA 1.728 63.782 62.100 -0.077 0.000 1.147 130 T CB -0.098 68.738 68.868 -0.054 0.000 0.865 130 T HN 0.430 nan 8.240 nan 0.000 0.426 131 E N 1.024 121.190 120.200 -0.057 0.000 2.122 131 E HA -0.005 4.350 4.350 0.007 0.000 0.190 131 E C 0.684 177.261 176.600 -0.038 0.000 0.977 131 E CA 0.610 56.990 56.400 -0.033 0.000 0.820 131 E CB 0.257 29.945 29.700 -0.018 0.000 0.770 131 E HN 0.661 nan 8.360 nan 0.000 0.462 132 E N 0.093 120.258 120.200 -0.058 0.000 3.074 132 E HA 0.133 4.487 4.350 0.007 0.000 0.287 132 E C -2.488 174.066 176.600 -0.077 0.000 1.194 132 E CA -1.341 55.027 56.400 -0.053 0.000 0.836 132 E CB 1.112 30.789 29.700 -0.038 0.000 1.468 132 E HN -0.044 nan 8.360 nan 0.000 0.383 133 P HA -0.140 nan 4.420 nan 0.000 0.221 133 P C 1.442 178.701 177.300 -0.068 0.000 1.150 133 P CA 1.180 64.221 63.100 -0.099 0.000 0.800 133 P CB 0.259 31.906 31.700 -0.088 0.000 0.787 134 A N 0.951 123.743 122.820 -0.046 0.000 2.042 134 A HA -0.193 4.131 4.320 0.007 0.000 0.222 134 A C 2.010 179.578 177.584 -0.027 0.000 1.167 134 A CA 1.623 53.642 52.037 -0.030 0.000 0.649 134 A CB -0.971 18.017 19.000 -0.021 0.000 0.809 134 A HN 0.229 nan 8.150 nan 0.000 0.457 135 K N -0.507 119.872 120.400 -0.035 0.000 2.399 135 K HA 0.258 4.582 4.320 0.007 0.000 0.204 135 K C -0.411 176.174 176.600 -0.024 0.000 1.023 135 K CA -0.347 55.925 56.287 -0.024 0.000 1.127 135 K CB 0.369 32.855 32.500 -0.023 0.000 0.856 135 K HN 0.352 nan 8.250 nan 0.000 0.514 136 I N 3.008 123.555 120.570 -0.038 0.000 2.556 136 I HA 0.020 4.194 4.170 0.007 0.000 0.284 136 I C 0.601 176.730 176.117 0.021 0.000 1.114 136 I CA 0.091 61.379 61.300 -0.022 0.000 1.418 136 I CB 0.362 38.333 38.000 -0.049 0.000 1.394 136 I HN -0.184 nan 8.210 nan 0.000 0.552 137 V N 2.866 122.809 119.914 0.049 0.000 3.141 137 V HA 0.468 4.593 4.120 0.007 0.000 0.312 137 V C 0.903 177.040 176.094 0.072 0.000 1.157 137 V CA -0.819 61.511 62.300 0.050 0.000 1.041 137 V CB 1.771 33.616 31.823 0.038 0.000 1.071 137 V HN 0.690 nan 8.190 nan 0.000 0.441 138 E N 2.132 122.366 120.200 0.058 0.000 2.130 138 E HA -0.187 4.168 4.350 0.007 0.000 0.196 138 E C 1.808 178.445 176.600 0.062 0.000 0.998 138 E CA 2.606 59.041 56.400 0.058 0.000 0.806 138 E CB -0.487 29.238 29.700 0.042 0.000 0.738 138 E HN 1.049 nan 8.360 nan 0.000 0.459 139 A N 0.549 123.405 122.820 0.059 0.000 2.070 139 A HA -0.178 4.146 4.320 0.007 0.000 0.220 139 A C 1.765 179.400 177.584 0.085 0.000 1.159 139 A CA 1.623 53.696 52.037 0.060 0.000 0.656 139 A CB -0.484 18.546 19.000 0.051 0.000 0.800 139 A HN 0.308 nan 8.150 nan 0.000 0.453 140 D N -0.236 120.238 120.400 0.123 0.000 2.117 140 D HA -0.121 4.524 4.640 0.007 0.000 0.198 140 D C 2.182 178.576 176.300 0.156 0.000 0.982 140 D CA 1.109 55.239 54.000 0.215 0.000 0.828 140 D CB -0.255 40.732 40.800 0.312 0.000 0.967 140 D HN 0.483 nan 8.370 nan 0.000 0.464 141 R N 0.800 121.359 120.500 0.097 0.000 2.062 141 R HA 0.053 4.398 4.340 0.007 0.000 0.229 141 R C 2.427 178.720 176.300 -0.012 0.000 1.128 141 R CA 0.964 57.051 56.100 -0.020 0.000 0.960 141 R CB -0.313 29.994 30.300 0.011 0.000 0.855 141 R HN 0.052 nan 8.270 nan 0.000 0.432 142 A N 1.579 124.414 122.820 0.025 0.000 1.958 142 A HA -0.222 4.102 4.320 0.007 0.000 0.221 142 A C 2.364 179.967 177.584 0.033 0.000 1.178 142 A CA 1.999 54.053 52.037 0.028 0.000 0.642 142 A CB -0.673 18.347 19.000 0.033 0.000 0.816 142 A HN 0.431 nan 8.150 nan 0.000 0.453 143 A N -0.638 122.209 122.820 0.044 0.000 1.969 143 A HA 0.059 4.384 4.320 0.007 0.000 0.218 143 A C 2.144 179.770 177.584 0.070 0.000 1.169 143 A CA 1.320 53.392 52.037 0.059 0.000 0.635 143 A CB -0.473 18.575 19.000 0.080 0.000 0.810 143 A HN 0.485 nan 8.150 nan 0.000 0.445 144 L N -1.089 120.154 121.223 0.033 0.000 2.056 144 L HA -0.169 4.176 4.340 0.007 0.000 0.207 144 L C 2.872 179.859 176.870 0.194 0.000 1.078 144 L CA 1.274 56.179 54.840 0.107 0.000 0.749 144 L CB -0.495 41.466 42.059 -0.164 0.000 0.901 144 L HN 0.358 nan 8.230 nan 0.000 0.433 145 R N 0.254 120.805 120.500 0.083 0.000 2.083 145 R HA -0.178 4.166 4.340 0.007 0.000 0.237 145 R C 2.325 178.645 176.300 0.034 0.000 1.137 145 R CA 1.358 57.495 56.100 0.061 0.000 0.951 145 R CB -0.277 30.042 30.300 0.032 0.000 0.851 145 R HN 0.348 nan 8.270 nan 0.000 0.434 146 K N 0.256 120.676 120.400 0.034 0.000 2.103 146 K HA -0.112 4.212 4.320 0.007 0.000 0.207 146 K C 2.037 178.635 176.600 -0.004 0.000 1.048 146 K CA 1.424 57.720 56.287 0.015 0.000 0.930 146 K CB -0.132 32.383 32.500 0.025 0.000 0.716 146 K HN 0.161 nan 8.250 nan 0.000 0.444 147 A N 0.194 123.024 122.820 0.018 0.000 2.119 147 A HA 0.051 4.375 4.320 0.007 0.000 0.217 147 A C 1.402 178.854 177.584 -0.221 0.000 1.153 147 A CA 1.357 53.370 52.037 -0.040 0.000 0.692 147 A CB -0.188 18.863 19.000 0.085 0.000 0.799 147 A HN 0.468 nan 8.150 nan 0.000 0.458 148 G N -2.692 105.995 108.800 -0.188 0.000 2.148 148 G HA2 -0.123 3.842 3.960 0.007 0.000 0.157 148 G HA3 -0.123 3.842 3.960 0.007 0.000 0.157 148 G C -0.209 174.518 174.900 -0.288 0.000 1.012 148 G CA -0.316 44.641 45.100 -0.238 0.000 0.677 148 G HN 0.221 nan 8.290 nan 0.000 0.506 149 F N 2.778 122.703 119.950 -0.042 0.000 2.410 149 F HA 0.594 5.126 4.527 0.008 0.000 0.348 149 F C 1.400 177.174 175.800 -0.042 0.000 1.106 149 F CA -0.047 57.923 58.000 -0.049 0.000 1.163 149 F CB 1.425 40.377 39.000 -0.079 0.000 1.129 149 F HN 0.263 nan 8.300 nan 0.000 0.516 150 S N 1.069 116.856 115.700 0.144 0.000 2.617 150 S HA 0.066 4.540 4.470 0.007 0.000 0.259 150 S C 0.742 175.392 174.600 0.084 0.000 1.301 150 S CA -0.597 57.652 58.200 0.081 0.000 0.984 150 S CB 0.685 63.917 63.200 0.053 0.000 0.954 150 S HN 0.594 nan 8.310 nan 0.000 0.572 151 D N 0.267 120.698 120.400 0.052 0.000 2.219 151 D HA -0.032 4.612 4.640 0.007 0.000 0.205 151 D C 1.967 178.318 176.300 0.085 0.000 0.970 151 D CA 0.953 54.985 54.000 0.053 0.000 0.851 151 D CB -0.246 40.578 40.800 0.041 0.000 0.943 151 D HN 0.572 nan 8.370 nan 0.000 0.488 152 R N 0.911 121.450 120.500 0.066 0.000 2.090 152 R HA -0.064 4.280 4.340 0.007 0.000 0.228 152 R C 1.118 177.497 176.300 0.132 0.000 1.110 152 R CA 1.237 57.384 56.100 0.078 0.000 0.973 152 R CB -0.365 29.938 30.300 0.004 0.000 0.869 152 R HN -0.017 nan 8.270 nan 0.000 0.440 153 D N 0.161 120.626 120.400 0.108 0.000 2.117 153 D HA -0.119 4.526 4.640 0.007 0.000 0.197 153 D C 1.883 178.160 176.300 -0.039 0.000 0.987 153 D CA 1.476 55.535 54.000 0.099 0.000 0.829 153 D CB -0.118 40.846 40.800 0.274 0.000 0.961 153 D HN 0.306 nan 8.370 nan 0.000 0.460 154 I N 0.319 120.858 120.570 -0.051 0.000 2.179 154 I HA -0.231 3.943 4.170 0.007 0.000 0.242 154 I C 2.521 178.594 176.117 -0.075 0.000 1.088 154 I CA 0.781 61.966 61.300 -0.191 0.000 1.357 154 I CB -0.219 37.682 38.000 -0.164 0.000 1.051 154 I HN 0.191 nan 8.210 nan 0.000 0.409 155 W N 2.735 123.979 121.300 -0.094 0.000 2.302 155 W HA -0.286 4.376 4.660 0.003 0.000 0.320 155 W C 2.033 178.522 176.519 -0.050 0.000 1.241 155 W CA 2.121 59.436 57.345 -0.049 0.000 1.264 155 W CB -0.471 28.967 29.460 -0.037 0.000 1.154 155 W HN 0.241 nan 8.180 nan 0.000 0.483 156 D N 0.382 120.896 120.400 0.190 0.000 2.117 156 D HA -0.178 4.467 4.640 0.007 0.000 0.197 156 D C 2.194 178.455 176.300 -0.066 0.000 0.987 156 D CA 1.960 56.008 54.000 0.080 0.000 0.829 156 D CB -0.692 40.166 40.800 0.098 0.000 0.961 156 D HN 0.259 nan 8.370 nan 0.000 0.460 157 I N 1.297 121.794 120.570 -0.121 0.000 2.163 157 I HA -0.281 3.893 4.170 0.007 0.000 0.243 157 I C 2.530 178.617 176.117 -0.050 0.000 1.085 157 I CA 1.222 62.439 61.300 -0.139 0.000 1.347 157 I CB -0.251 37.570 38.000 -0.298 0.000 1.044 157 I HN -0.077 nan 8.210 nan 0.000 0.408 158 A N 0.017 122.806 122.820 -0.051 0.000 1.865 158 A HA -0.223 4.101 4.320 0.007 0.000 0.217 158 A C 2.495 179.990 177.584 -0.148 0.000 1.191 158 A CA 2.388 54.420 52.037 -0.008 0.000 0.623 158 A CB -0.906 18.061 19.000 -0.056 0.000 0.826 158 A HN 0.387 nan 8.150 nan 0.000 0.444 159 S N -0.458 115.060 115.700 -0.304 0.000 2.356 159 S HA -0.139 4.336 4.470 0.007 0.000 0.223 159 S C 2.089 176.639 174.600 -0.083 0.000 1.032 159 S CA 1.849 59.885 58.200 -0.274 0.000 1.005 159 S CB -0.624 62.350 63.200 -0.377 0.000 0.867 159 S HN 0.728 nan 8.310 nan 0.000 0.449 160 T N 2.490 117.016 114.554 -0.048 0.000 2.684 160 T HA -0.092 4.262 4.350 0.007 0.000 0.267 160 T C 2.144 176.960 174.700 0.194 0.000 1.036 160 T CA 1.351 63.494 62.100 0.073 0.000 1.148 160 T CB -0.600 68.292 68.868 0.039 0.000 0.863 160 T HN 0.467 nan 8.240 nan 0.000 0.436 161 A N 1.477 124.347 122.820 0.084 0.000 1.902 161 A HA 0.160 4.484 4.320 0.007 0.000 0.217 161 A C 2.666 180.299 177.584 0.081 0.000 1.181 161 A CA 1.870 53.955 52.037 0.079 0.000 0.623 161 A CB -1.150 17.850 19.000 0.000 0.000 0.818 161 A HN 0.517 nan 8.150 nan 0.000 0.443 162 A N -1.148 121.687 122.820 0.025 0.000 1.902 162 A HA -0.071 4.253 4.320 0.007 0.000 0.217 162 A C 2.043 179.640 177.584 0.022 0.000 1.181 162 A CA 1.635 53.668 52.037 -0.007 0.000 0.623 162 A CB -0.767 18.198 19.000 -0.058 0.000 0.818 162 A HN 0.693 nan 8.150 nan 0.000 0.443 163 F N -0.480 119.402 119.950 -0.112 0.000 2.161 163 F HA -0.162 4.368 4.527 0.005 0.000 0.300 163 F C 1.690 177.308 175.800 -0.303 0.000 1.089 163 F CA 1.616 59.483 58.000 -0.223 0.000 1.282 163 F CB -0.307 38.492 39.000 -0.335 0.000 1.010 163 F HN 0.207 nan 8.300 nan 0.000 0.485 164 F N 0.070 119.986 119.950 -0.056 0.000 2.615 164 F HA 0.003 4.536 4.527 0.010 0.000 0.297 164 F C 1.571 177.298 175.800 -0.121 0.000 1.124 164 F CA 0.149 58.069 58.000 -0.132 0.000 1.451 164 F CB -0.810 38.157 39.000 -0.055 0.000 1.103 164 F HN -0.169 nan 8.300 nan 0.000 0.569 168 N N 1.648 120.359 118.700 0.018 0.000 2.104 168 N HA -0.050 4.695 4.740 0.007 0.000 0.190 168 N C 1.739 177.272 175.510 0.039 0.000 1.024 168 N CA 1.120 54.217 53.050 0.078 0.000 0.853 168 N CB -0.076 38.463 38.487 0.088 0.000 1.008 168 N HN 0.294 nan 8.380 nan 0.000 0.424 169 R N 0.421 120.922 120.500 0.001 0.000 2.115 169 R HA 0.007 4.352 4.340 0.007 0.000 0.226 169 R C 2.135 178.427 176.300 -0.014 0.000 1.100 169 R CA 0.533 56.632 56.100 -0.002 0.000 0.980 169 R CB -0.083 30.209 30.300 -0.013 0.000 0.875 169 R HN 0.086 nan 8.270 nan 0.000 0.445 170 V N 0.961 120.854 119.914 -0.034 0.000 2.270 170 V HA -0.215 3.910 4.120 0.007 0.000 0.245 170 V C 2.460 178.521 176.094 -0.056 0.000 1.043 170 V CA 1.950 64.221 62.300 -0.047 0.000 1.014 170 V CB -0.750 31.044 31.823 -0.048 0.000 0.645 170 V HN 0.368 nan 8.190 nan 0.000 0.447 171 A N 0.281 123.067 122.820 -0.057 0.000 1.884 171 A HA -0.263 4.062 4.320 0.007 0.000 0.219 171 A C 2.423 180.024 177.584 0.028 0.000 1.197 171 A CA 2.735 54.749 52.037 -0.039 0.000 0.637 171 A CB -1.011 17.994 19.000 0.009 0.000 0.827 171 A HN 0.616 nan 8.150 nan 0.000 0.450 172 A N -0.526 122.323 122.820 0.047 0.000 1.902 172 A HA 0.177 4.501 4.320 0.007 0.000 0.217 172 A C 2.514 180.117 177.584 0.032 0.000 1.181 172 A CA 2.166 54.240 52.037 0.061 0.000 0.623 172 A CB -1.013 18.025 19.000 0.064 0.000 0.818 172 A HN 1.160 nan 8.150 nan 0.000 0.443 173 A N 0.268 123.092 122.820 0.007 0.000 1.933 173 A HA -0.018 4.306 4.320 0.007 0.000 0.218 173 A C 2.012 179.586 177.584 -0.015 0.000 1.175 173 A CA 1.542 53.575 52.037 -0.007 0.000 0.628 173 A CB -0.600 18.389 19.000 -0.019 0.000 0.814 173 A HN 1.087 nan 8.150 nan 0.000 0.444 174 I N -4.663 115.893 120.570 -0.025 0.000 4.018 174 I HA 0.252 4.427 4.170 0.007 0.000 0.337 174 I C 0.193 176.305 176.117 -0.009 0.000 1.327 174 I CA 0.219 61.497 61.300 -0.037 0.000 1.100 174 I CB -0.050 37.904 38.000 -0.077 0.000 1.025 174 I HN 0.218 nan 8.210 nan 0.000 0.396 178 P HA 0.202 nan 4.420 nan 0.000 0.276 178 P C -0.643 176.607 177.300 -0.084 0.000 1.244 178 P CA -0.636 62.272 63.100 -0.319 0.000 0.801 178 P CB 0.695 31.923 31.700 -0.786 0.000 1.006 179 N N 0.880 119.543 118.700 -0.062 0.000 2.458 179 N HA -0.040 4.705 4.740 0.007 0.000 0.258 179 N C 1.006 176.404 175.510 -0.187 0.000 1.219 179 N CA 0.300 53.241 53.050 -0.180 0.000 0.902 179 N CB -0.229 37.976 38.487 -0.470 0.000 1.076 179 N HN 0.462 nan 8.380 nan 0.000 0.455 180 D N 1.540 121.891 120.400 -0.081 0.000 2.149 180 D HA -0.169 4.476 4.640 0.007 0.000 0.198 180 D C 0.765 177.042 176.300 -0.040 0.000 0.990 180 D CA 1.387 55.410 54.000 0.039 0.000 0.839 180 D CB 0.197 41.044 40.800 0.078 0.000 0.948 180 D HN 0.552 nan 8.370 nan 0.000 0.460 181 E N -0.977 119.129 120.200 -0.156 0.000 2.267 181 E HA -0.170 4.185 4.350 0.007 0.000 0.197 181 E C 1.707 178.217 176.600 -0.150 0.000 0.998 181 E CA 0.597 56.906 56.400 -0.153 0.000 0.830 181 E CB -0.403 29.167 29.700 -0.217 0.000 0.751 181 E HN 0.488 nan 8.360 nan 0.000 0.491 182 Y N 0.393 120.555 120.300 -0.230 0.000 2.256 182 Y HA -0.221 4.333 4.550 0.007 0.000 0.288 182 Y C 2.213 177.985 175.900 -0.213 0.000 1.155 182 Y CA 1.322 59.255 58.100 -0.277 0.000 1.203 182 Y CB -0.381 37.823 38.460 -0.426 0.000 0.980 182 Y HN 0.286 nan 8.280 nan 0.000 0.530 183 H N -0.905 118.231 119.070 0.110 0.000 2.357 183 H HA 0.108 4.668 4.556 0.008 0.000 0.301 183 H C 1.458 176.817 175.328 0.051 0.000 1.082 183 H CA 0.830 56.922 56.048 0.073 0.000 1.342 183 H CB -0.586 29.218 29.762 0.070 0.000 1.389 183 H HN 0.262 nan 8.280 nan 0.000 0.511 187 R N 0.000 120.519 120.500 0.031 0.000 2.786 187 R HA 0.000 4.344 4.340 0.007 0.000 0.208 187 R CA 0.000 56.118 56.100 0.031 0.000 0.921 187 R CB 0.000 30.321 30.300 0.035 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535