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 3idb_1_A DATA FIRST_RESID 8 DATA SEQUENCE KGSEQESVKE FLAKAKEDFL KKWETPSQNT AQLDQFDRIK TLGTGSFGRV DATA SEQUENCE MLVKHKESGN HYAMKILDKQ KVVKLKQIEH TLNEKRILQA VNFPFLVKLE DATA SEQUENCE FSFKDNSNLY MVMEYVAGGE MFSHLRRIGR FSEPHARFYA AQIVLTFEYL DATA SEQUENCE HSLDLIYRDL KPENLLIDQQ GYIQVTDFGF AKRVKGRTWX LCGTPEYLAP DATA SEQUENCE EIILSKGYNK AVDWWALGVL IYEMAAGYPP FFADQPIQIY EKIVSGKVRF DATA SEQUENCE PSHFSSDLKD LLRNLLQVDL TKRFGNLKNG VNDIKNHKWF ATTDWIAIYQ DATA SEQUENCE RKVEAPFIPK FKGPGDTSNF DDYEEEEIRV XINEKCGKEF TEF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.655 176.600 0.092 0.000 0.988 8 K CA 0.000 56.323 56.287 0.061 0.000 0.838 8 K CB 0.000 32.542 32.500 0.069 0.000 1.064 9 G N 1.334 110.221 108.800 0.145 0.000 2.513 9 G HA2 -0.323 3.639 3.960 0.002 0.000 0.219 9 G HA3 -0.323 3.639 3.960 0.002 0.000 0.219 9 G C 1.350 176.279 174.900 0.049 0.000 1.160 9 G CA 1.851 47.103 45.100 0.254 0.000 0.767 9 G HN 0.496 nan 8.290 nan 0.000 0.571 10 S N -0.005 115.653 115.700 -0.070 0.000 2.515 10 S HA 0.070 4.542 4.470 0.002 0.000 0.231 10 S C 1.706 176.261 174.600 -0.074 0.000 0.987 10 S CA 1.211 59.316 58.200 -0.157 0.000 0.936 10 S CB 0.005 63.112 63.200 -0.155 0.000 0.766 10 S HN 0.589 nan 8.310 nan 0.000 0.528 11 E N 0.791 120.982 120.200 -0.015 0.000 2.479 11 E HA 0.069 4.420 4.350 0.002 0.000 0.193 11 E C 1.908 178.522 176.600 0.022 0.000 1.049 11 E CA -0.014 56.387 56.400 0.001 0.000 0.870 11 E CB 0.031 29.737 29.700 0.011 0.000 0.944 11 E HN 0.683 nan 8.360 nan 0.000 0.492 12 Q N 0.771 120.602 119.800 0.052 0.000 2.046 12 Q HA -0.066 4.275 4.340 0.002 0.000 0.200 12 Q C 0.917 176.947 176.000 0.050 0.000 0.975 12 Q CA 0.946 56.797 55.803 0.079 0.000 0.836 12 Q CB 0.177 29.013 28.738 0.164 0.000 0.896 12 Q HN 0.120 nan 8.270 nan 0.000 0.428 13 E N 0.367 120.585 120.200 0.029 0.000 2.199 13 E HA 0.276 4.627 4.350 0.002 0.000 0.269 13 E C -1.320 175.256 176.600 -0.040 0.000 0.899 13 E CA -0.373 56.021 56.400 -0.010 0.000 0.772 13 E CB 1.557 31.247 29.700 -0.017 0.000 1.155 13 E HN -0.095 nan 8.360 nan 0.000 0.408 14 S N 2.858 118.536 115.700 -0.036 0.000 2.410 14 S HA 0.155 4.627 4.470 0.002 0.000 0.304 14 S C 0.578 175.162 174.600 -0.026 0.000 1.095 14 S CA -0.642 57.545 58.200 -0.022 0.000 1.089 14 S CB 1.094 64.293 63.200 -0.002 0.000 0.968 14 S HN 0.513 nan 8.310 nan 0.000 0.480 15 V N 0.264 120.171 119.914 -0.012 0.000 3.528 15 V HA 0.330 4.451 4.120 0.002 0.000 0.294 15 V C 1.879 178.052 176.094 0.132 0.000 1.404 15 V CA 0.359 62.682 62.300 0.039 0.000 1.065 15 V CB -0.844 30.977 31.823 -0.003 0.000 0.904 15 V HN 0.652 nan 8.190 nan 0.000 0.435 16 K N 2.695 123.142 120.400 0.079 0.000 1.987 16 K HA -0.246 4.075 4.320 0.002 0.000 0.216 16 K C 2.026 178.683 176.600 0.096 0.000 1.051 16 K CA 2.403 58.735 56.287 0.075 0.000 0.942 16 K CB -1.223 31.303 32.500 0.042 0.000 0.722 16 K HN 0.918 nan 8.250 nan 0.000 0.444 17 E N -1.063 119.193 120.200 0.095 0.000 2.150 17 E HA -0.111 4.241 4.350 0.002 0.000 0.193 17 E C 2.016 178.685 176.600 0.114 0.000 0.985 17 E CA 1.067 57.519 56.400 0.085 0.000 0.814 17 E CB -0.438 29.304 29.700 0.070 0.000 0.752 17 E HN 0.567 nan 8.360 nan 0.000 0.466 18 F N 2.043 122.011 119.950 0.030 0.000 2.102 18 F HA -0.079 4.449 4.527 0.002 0.000 0.298 18 F C 1.925 177.782 175.800 0.096 0.000 1.105 18 F CA 1.458 59.490 58.000 0.052 0.000 1.239 18 F CB -0.108 38.902 39.000 0.018 0.000 0.991 18 F HN -0.056 nan 8.300 nan 0.000 0.474 19 L N -0.019 121.354 121.223 0.250 0.000 2.141 19 L HA -0.158 4.183 4.340 0.002 0.000 0.209 19 L C 2.765 179.638 176.870 0.004 0.000 1.094 19 L CA 0.946 55.870 54.840 0.139 0.000 0.763 19 L CB -1.156 41.017 42.059 0.191 0.000 0.908 19 L HN 0.305 nan 8.230 nan 0.000 0.437 20 A N 0.212 123.039 122.820 0.013 0.000 1.873 20 A HA -0.176 4.145 4.320 0.002 0.000 0.215 20 A C 2.347 179.917 177.584 -0.025 0.000 1.186 20 A CA 1.400 53.437 52.037 0.000 0.000 0.616 20 A CB -0.233 18.776 19.000 0.015 0.000 0.823 20 A HN 0.285 nan 8.150 nan 0.000 0.442 21 K N -0.339 120.025 120.400 -0.061 0.000 2.103 21 K HA 0.031 4.353 4.320 0.002 0.000 0.204 21 K C 2.281 178.828 176.600 -0.088 0.000 1.052 21 K CA 0.938 57.183 56.287 -0.070 0.000 0.945 21 K CB -0.288 32.162 32.500 -0.083 0.000 0.722 21 K HN 0.416 nan 8.250 nan 0.000 0.443 22 A N 2.115 124.819 122.820 -0.193 0.000 1.972 22 A HA -0.208 4.113 4.320 0.002 0.000 0.219 22 A C 2.081 179.700 177.584 0.059 0.000 1.169 22 A CA 1.551 53.532 52.037 -0.093 0.000 0.635 22 A CB -0.325 18.593 19.000 -0.136 0.000 0.810 22 A HN 0.208 nan 8.150 nan 0.000 0.446 23 K N -0.231 120.178 120.400 0.016 0.000 2.025 23 K HA -0.187 4.134 4.320 0.002 0.000 0.207 23 K C 2.113 178.787 176.600 0.123 0.000 1.049 23 K CA 1.540 57.865 56.287 0.063 0.000 0.933 23 K CB -0.189 32.318 32.500 0.011 0.000 0.714 23 K HN 0.647 nan 8.250 nan 0.000 0.438 24 E N 0.683 120.921 120.200 0.064 0.000 2.058 24 E HA -0.261 4.090 4.350 0.002 0.000 0.194 24 E C 1.606 178.249 176.600 0.073 0.000 0.997 24 E CA 1.978 58.411 56.400 0.055 0.000 0.801 24 E CB -0.160 29.556 29.700 0.027 0.000 0.746 24 E HN 0.304 nan 8.360 nan 0.000 0.450 25 D N -0.730 119.720 120.400 0.082 0.000 2.117 25 D HA -0.188 4.453 4.640 0.002 0.000 0.197 25 D C 1.804 178.186 176.300 0.137 0.000 0.987 25 D CA 1.232 55.287 54.000 0.091 0.000 0.829 25 D CB -0.287 40.566 40.800 0.088 0.000 0.961 25 D HN 0.311 nan 8.370 nan 0.000 0.460 26 F N 0.661 120.655 119.950 0.073 0.000 2.075 26 F HA -0.112 4.416 4.527 0.002 0.000 0.297 26 F C 1.929 177.811 175.800 0.135 0.000 1.113 26 F CA 1.293 59.360 58.000 0.111 0.000 1.218 26 F CB -0.294 38.748 39.000 0.071 0.000 0.984 26 F HN -0.036 nan 8.300 nan 0.000 0.472 27 L N 0.799 121.999 121.223 -0.038 0.000 2.042 27 L HA -0.276 4.065 4.340 0.002 0.000 0.210 27 L C 2.953 179.783 176.870 -0.067 0.000 1.076 27 L CA 2.025 56.793 54.840 -0.121 0.000 0.749 27 L CB -1.397 40.674 42.059 0.020 0.000 0.893 27 L HN 0.297 nan 8.230 nan 0.000 0.432 28 K N 0.762 121.149 120.400 -0.022 0.000 2.026 28 K HA -0.205 4.116 4.320 0.002 0.000 0.208 28 K C 2.036 178.622 176.600 -0.023 0.000 1.048 28 K CA 1.825 58.110 56.287 -0.004 0.000 0.929 28 K CB -0.677 31.828 32.500 0.009 0.000 0.713 28 K HN 0.413 nan 8.250 nan 0.000 0.439 29 K N -1.676 118.692 120.400 -0.053 0.000 2.103 29 K HA -0.089 4.232 4.320 0.002 0.000 0.204 29 K C 2.091 178.624 176.600 -0.111 0.000 1.052 29 K CA 1.098 57.345 56.287 -0.066 0.000 0.945 29 K CB -0.218 32.262 32.500 -0.033 0.000 0.722 29 K HN 0.613 nan 8.250 nan 0.000 0.443 30 W N 3.446 124.494 121.300 -0.420 0.000 2.342 30 W HA -0.220 4.441 4.660 0.002 0.000 0.297 30 W C 1.822 178.212 176.519 -0.214 0.000 1.213 30 W CA 2.036 59.127 57.345 -0.424 0.000 1.251 30 W CB 0.173 29.173 29.460 -0.766 0.000 1.136 30 W HN 0.169 nan 8.180 nan 0.000 0.526 31 E N -0.951 119.329 120.200 0.133 0.000 2.435 31 E HA -0.066 4.286 4.350 0.002 0.000 0.195 31 E C 0.666 177.219 176.600 -0.079 0.000 1.029 31 E CA 1.306 57.751 56.400 0.075 0.000 0.865 31 E CB -0.484 29.321 29.700 0.174 0.000 0.833 31 E HN 0.187 nan 8.360 nan 0.000 0.510 32 T N 0.261 114.753 114.554 -0.103 0.000 3.532 32 T HA 0.336 4.687 4.350 0.002 0.000 0.241 32 T C -2.420 172.206 174.700 -0.123 0.000 1.238 32 T CA -1.741 60.302 62.100 -0.095 0.000 1.405 32 T CB 0.663 69.501 68.868 -0.050 0.000 0.971 32 T HN -0.034 nan 8.240 nan 0.000 0.640 33 P HA 0.275 nan 4.420 nan 0.000 0.272 33 P C 0.146 177.371 177.300 -0.126 0.000 1.223 33 P CA -0.081 62.909 63.100 -0.183 0.000 0.784 33 P CB 1.078 32.618 31.700 -0.267 0.000 0.923 34 S N 1.670 117.308 115.700 -0.103 0.000 2.646 34 S HA 0.385 4.856 4.470 0.002 0.000 0.276 34 S C -0.201 174.366 174.600 -0.054 0.000 1.222 34 S CA -0.650 57.518 58.200 -0.054 0.000 1.014 34 S CB 1.032 64.218 63.200 -0.023 0.000 0.991 34 S HN 0.492 nan 8.310 nan 0.000 0.533 35 Q N 0.616 120.415 119.800 -0.002 0.000 2.365 35 Q HA 0.434 4.775 4.340 0.002 0.000 0.269 35 Q C -0.968 175.095 176.000 0.105 0.000 1.061 35 Q CA -1.011 54.814 55.803 0.038 0.000 0.816 35 Q CB 1.276 30.042 28.738 0.046 0.000 1.325 35 Q HN 0.753 nan 8.270 nan 0.000 0.446 36 N N 1.372 120.184 118.700 0.188 0.000 2.669 36 N HA -0.153 4.588 4.740 0.002 0.000 0.266 36 N C 0.188 175.802 175.510 0.174 0.000 1.024 36 N CA 1.393 54.585 53.050 0.236 0.000 0.766 36 N CB -0.959 37.631 38.487 0.171 0.000 0.898 36 N HN 0.835 nan 8.380 nan 0.000 0.548 37 T N -3.387 111.309 114.554 0.236 0.000 3.194 37 T HA 0.532 4.883 4.350 0.002 0.000 0.251 37 T C 0.698 175.533 174.700 0.224 0.000 1.132 37 T CA 0.523 62.770 62.100 0.244 0.000 1.028 37 T CB 0.392 69.451 68.868 0.318 0.000 0.976 37 T HN 0.625 nan 8.240 nan 0.000 0.535 38 A N 0.922 123.794 122.820 0.086 0.000 2.540 38 A HA 0.675 4.997 4.320 0.002 0.000 0.291 38 A C -1.702 175.470 177.584 -0.686 0.000 1.083 38 A CA -1.302 50.589 52.037 -0.243 0.000 0.650 38 A CB 1.059 19.918 19.000 -0.235 0.000 1.292 38 A HN 0.467 nan 8.150 nan 0.000 0.435 39 Q N -0.411 118.837 119.800 -0.920 0.000 2.495 39 Q HA 0.636 4.978 4.340 0.002 0.000 0.287 39 Q C -0.163 175.230 176.000 -1.010 0.000 1.078 39 Q CA -0.930 54.176 55.803 -1.163 0.000 0.793 39 Q CB 1.352 29.775 28.738 -0.525 0.000 1.459 39 Q HN 0.798 nan 8.270 nan 0.000 0.422 40 L N 1.808 122.579 121.223 -0.752 0.000 2.043 40 L HA -0.213 4.128 4.340 0.002 0.000 0.212 40 L C 1.420 178.219 176.870 -0.120 0.000 1.075 40 L CA 2.918 57.611 54.840 -0.245 0.000 0.752 40 L CB -0.703 41.263 42.059 -0.155 0.000 0.891 40 L HN 0.984 nan 8.230 nan 0.000 0.432 41 D N -2.042 118.239 120.400 -0.199 0.000 2.392 41 D HA -0.181 4.460 4.640 0.002 0.000 0.228 41 D C 1.486 177.616 176.300 -0.283 0.000 1.003 41 D CA 0.648 54.540 54.000 -0.180 0.000 0.917 41 D CB -0.436 40.267 40.800 -0.160 0.000 0.890 41 D HN 0.554 nan 8.370 nan 0.000 0.532 42 Q N -0.916 118.614 119.800 -0.450 0.000 2.319 42 Q HA 0.207 4.548 4.340 0.002 0.000 0.202 42 Q C -0.624 174.721 176.000 -1.093 0.000 0.896 42 Q CA 0.046 55.354 55.803 -0.824 0.000 0.942 42 Q CB 0.349 28.419 28.738 -1.113 0.000 1.083 42 Q HN 0.301 nan 8.270 nan 0.000 0.510 43 F N 0.186 119.960 119.950 -0.293 0.000 2.565 43 F HA 0.337 4.865 4.527 0.002 0.000 0.313 43 F C -0.246 175.491 175.800 -0.105 0.000 1.091 43 F CA -1.380 56.514 58.000 -0.177 0.000 0.915 43 F CB 1.583 40.526 39.000 -0.094 0.000 1.208 43 F HN -0.228 nan 8.300 nan 0.000 0.453 44 D N 1.923 122.386 120.400 0.105 0.000 2.274 44 D HA 0.313 4.954 4.640 0.002 0.000 0.239 44 D C -0.266 176.090 176.300 0.094 0.000 1.104 44 D CA -0.555 53.482 54.000 0.061 0.000 0.840 44 D CB 1.362 42.176 40.800 0.024 0.000 1.100 44 D HN 0.276 nan 8.370 nan 0.000 0.477 45 R N 2.359 122.904 120.500 0.073 0.000 2.267 45 R HA 0.298 4.639 4.340 0.002 0.000 0.319 45 R C 1.045 177.375 176.300 0.050 0.000 1.067 45 R CA -0.020 56.117 56.100 0.062 0.000 0.936 45 R CB 0.758 31.090 30.300 0.053 0.000 1.006 45 R HN 0.458 nan 8.270 nan 0.000 0.452 46 I N 0.956 121.552 120.570 0.044 0.000 2.681 46 I HA 0.126 4.297 4.170 0.002 0.000 0.247 46 I C 0.596 176.726 176.117 0.022 0.000 1.091 46 I CA 0.420 61.743 61.300 0.039 0.000 1.442 46 I CB 0.180 38.209 38.000 0.049 0.000 1.219 46 I HN 0.355 nan 8.210 nan 0.000 0.451 47 K N -0.200 120.198 120.400 -0.003 0.000 2.597 47 K HA 0.287 4.608 4.320 0.002 0.000 0.282 47 K C -1.233 175.354 176.600 -0.021 0.000 0.975 47 K CA -0.519 55.772 56.287 0.006 0.000 0.867 47 K CB 2.040 34.551 32.500 0.019 0.000 1.465 47 K HN -0.185 nan 8.250 nan 0.000 0.417 48 T N 3.378 117.941 114.554 0.014 0.000 2.832 48 T HA 0.242 4.593 4.350 0.002 0.000 0.296 48 T C 1.093 175.772 174.700 -0.035 0.000 0.968 48 T CA -0.215 61.869 62.100 -0.027 0.000 1.107 48 T CB 0.471 69.343 68.868 0.006 0.000 0.916 48 T HN 0.436 nan 8.240 nan 0.000 0.517 49 L N 2.032 123.152 121.223 -0.172 0.000 2.463 49 L HA 0.414 4.755 4.340 0.002 0.000 0.219 49 L C 1.286 178.027 176.870 -0.215 0.000 1.088 49 L CA -0.081 54.627 54.840 -0.220 0.000 0.849 49 L CB 0.168 41.935 42.059 -0.487 0.000 1.012 49 L HN 0.784 nan 8.230 nan 0.000 0.468 50 G N -0.482 107.994 108.800 -0.540 0.000 2.556 50 G HA2 0.428 4.390 3.960 0.002 0.000 0.294 50 G HA3 0.428 4.390 3.960 0.002 0.000 0.294 50 G C -1.165 173.354 174.900 -0.636 0.000 1.516 50 G CA -0.199 44.397 45.100 -0.840 0.000 0.824 50 G HN -0.128 nan 8.290 nan 0.000 0.535 51 T N -1.621 112.589 114.554 -0.573 0.000 2.924 51 T HA 0.920 5.271 4.350 0.002 0.000 0.291 51 T C 0.363 174.978 174.700 -0.142 0.000 1.045 51 T CA -0.024 61.924 62.100 -0.254 0.000 1.015 51 T CB 2.243 71.031 68.868 -0.132 0.000 1.103 51 T HN 1.798 nan 8.240 nan 0.000 0.496 52 G N -0.181 108.549 108.800 -0.117 0.000 2.866 52 G HA2 0.500 4.461 3.960 0.002 0.000 0.289 52 G HA3 0.500 4.461 3.960 0.002 0.000 0.289 52 G C 0.781 175.579 174.900 -0.171 0.000 1.396 52 G CA -0.165 44.850 45.100 -0.142 0.000 0.848 52 G HN 1.027 nan 8.290 nan 0.000 0.515 53 S N -0.965 114.550 115.700 -0.308 0.000 2.399 53 S HA -0.050 4.421 4.470 0.002 0.000 0.231 53 S C 1.692 176.137 174.600 -0.259 0.000 1.022 53 S CA 1.450 59.439 58.200 -0.351 0.000 0.983 53 S CB -0.468 62.408 63.200 -0.539 0.000 0.803 53 S HN 0.419 nan 8.310 nan 0.000 0.480 54 F N 1.856 121.788 119.950 -0.029 0.000 2.754 54 F HA 0.477 5.005 4.527 0.002 0.000 0.297 54 F C 1.754 177.500 175.800 -0.090 0.000 1.122 54 F CA -0.122 57.843 58.000 -0.059 0.000 1.400 54 F CB 0.383 39.339 39.000 -0.073 0.000 1.117 54 F HN 0.586 nan 8.300 nan 0.000 0.587 55 G N 0.477 109.302 108.800 0.042 0.000 2.564 55 G HA2 0.294 4.255 3.960 0.002 0.000 0.139 55 G HA3 0.294 4.255 3.960 0.002 0.000 0.139 55 G C -1.435 173.436 174.900 -0.048 0.000 1.147 55 G CA -0.809 44.284 45.100 -0.012 0.000 1.031 55 G HN 0.063 nan 8.290 nan 0.000 0.482 56 R N -1.067 119.396 120.500 -0.061 0.000 2.810 56 R HA 0.776 5.117 4.340 0.002 0.000 0.266 56 R C -1.755 174.496 176.300 -0.082 0.000 1.061 56 R CA -0.611 55.432 56.100 -0.095 0.000 0.943 56 R CB 1.069 31.299 30.300 -0.117 0.000 1.237 56 R HN 0.869 nan 8.270 nan 0.000 0.459 57 V N 1.711 121.559 119.914 -0.108 0.000 2.417 57 V HA 0.492 4.613 4.120 0.002 0.000 0.291 57 V C 0.052 176.086 176.094 -0.099 0.000 1.024 57 V CA -0.590 61.664 62.300 -0.076 0.000 0.861 57 V CB 1.400 33.189 31.823 -0.056 0.000 0.985 57 V HN 0.598 nan 8.190 nan 0.000 0.436 58 M N 4.626 124.187 119.600 -0.066 0.000 2.528 58 M HA 0.545 5.026 4.480 0.002 0.000 0.321 58 M C -0.883 175.362 176.300 -0.091 0.000 1.153 58 M CA -0.930 54.326 55.300 -0.073 0.000 0.951 58 M CB 2.276 34.859 32.600 -0.028 0.000 1.705 58 M HN 0.504 nan 8.290 nan 0.000 0.451 59 L N 3.944 125.078 121.223 -0.149 0.000 2.331 59 L HA 0.615 4.956 4.340 0.002 0.000 0.278 59 L C -0.765 176.071 176.870 -0.056 0.000 1.106 59 L CA -0.168 54.533 54.840 -0.232 0.000 0.824 59 L CB 0.799 42.622 42.059 -0.394 0.000 1.142 59 L HN 0.552 nan 8.230 nan 0.000 0.443 60 V N 2.055 121.991 119.914 0.037 0.000 3.078 60 V HA 0.653 4.774 4.120 0.002 0.000 0.311 60 V C -0.920 175.303 176.094 0.215 0.000 1.138 60 V CA -1.049 61.335 62.300 0.140 0.000 1.007 60 V CB 1.782 33.687 31.823 0.137 0.000 1.045 60 V HN 0.867 nan 8.190 nan 0.000 0.432 61 K N 1.763 122.265 120.400 0.171 0.000 2.323 61 K HA 0.372 4.693 4.320 0.002 0.000 0.259 61 K C -0.902 175.809 176.600 0.185 0.000 0.947 61 K CA -0.637 55.657 56.287 0.012 0.000 0.819 61 K CB 1.076 33.465 32.500 -0.186 0.000 1.109 61 K HN 1.096 nan 8.250 nan 0.000 0.429 62 H N 5.067 124.241 119.070 0.172 0.000 3.017 62 H HA 0.054 4.611 4.556 0.002 0.000 0.276 62 H C 0.228 175.468 175.328 -0.147 0.000 1.062 62 H CA 0.875 56.907 56.048 -0.026 0.000 1.486 62 H CB 0.870 30.744 29.762 0.186 0.000 1.507 62 H HN 0.680 nan 8.280 nan 0.000 0.508 63 K N 3.338 123.514 120.400 -0.374 0.000 2.113 63 K HA -0.215 4.107 4.320 0.002 0.000 0.208 63 K C 2.163 178.709 176.600 -0.090 0.000 1.047 63 K CA 1.781 57.936 56.287 -0.220 0.000 0.928 63 K CB 0.227 32.551 32.500 -0.292 0.000 0.716 63 K HN 0.772 nan 8.250 nan 0.000 0.446 64 E N 1.004 121.193 120.200 -0.017 0.000 2.086 64 E HA -0.087 4.264 4.350 0.002 0.000 0.190 64 E C 1.864 178.541 176.600 0.128 0.000 0.975 64 E CA 1.305 57.756 56.400 0.084 0.000 0.813 64 E CB -0.440 29.331 29.700 0.119 0.000 0.768 64 E HN 0.448 nan 8.360 nan 0.000 0.457 65 S N -2.183 113.654 115.700 0.228 0.000 2.486 65 S HA 0.385 4.856 4.470 0.002 0.000 0.220 65 S C 2.187 176.811 174.600 0.040 0.000 1.011 65 S CA 1.194 59.420 58.200 0.045 0.000 0.921 65 S CB 0.417 63.555 63.200 -0.103 0.000 0.785 65 S HN 1.646 nan 8.310 nan 0.000 0.517 66 G N 1.705 110.545 108.800 0.066 0.000 2.179 66 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 66 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 66 G C -0.128 174.711 174.900 -0.101 0.000 0.977 66 G CA 0.079 45.165 45.100 -0.024 0.000 0.641 66 G HN 0.544 nan 8.290 nan 0.000 0.533 67 N N 0.964 119.637 118.700 -0.046 0.000 2.508 67 N HA 0.287 5.028 4.740 0.002 0.000 0.264 67 N C -0.026 175.303 175.510 -0.301 0.000 1.216 67 N CA 0.112 53.065 53.050 -0.162 0.000 0.943 67 N CB 0.302 38.673 38.487 -0.193 0.000 1.113 67 N HN 0.346 nan 8.380 nan 0.000 0.447 68 H N 1.258 120.183 119.070 -0.241 0.000 2.481 68 H HA 0.339 4.896 4.556 0.002 0.000 0.339 68 H C -0.519 174.587 175.328 -0.370 0.000 1.131 68 H CA 0.217 56.166 56.048 -0.165 0.000 1.301 68 H CB 0.841 30.558 29.762 -0.075 0.000 1.476 68 H HN 0.494 nan 8.280 nan 0.000 0.529 69 Y N -0.864 119.583 120.300 0.245 0.000 2.644 69 Y HA 0.476 5.027 4.550 0.002 0.000 0.338 69 Y C -0.399 175.564 175.900 0.105 0.000 1.119 69 Y CA -1.164 57.072 58.100 0.226 0.000 1.060 69 Y CB 1.599 40.206 38.460 0.244 0.000 1.294 69 Y HN 0.655 nan 8.280 nan 0.000 0.472 70 A N 2.091 125.103 122.820 0.320 0.000 2.273 70 A HA 0.677 4.998 4.320 0.002 0.000 0.315 70 A C -1.044 176.603 177.584 0.106 0.000 1.256 70 A CA -0.573 51.561 52.037 0.162 0.000 0.851 70 A CB 0.487 19.621 19.000 0.224 0.000 1.172 70 A HN 0.766 nan 8.150 nan 0.000 0.508 71 M N 3.527 123.142 119.600 0.025 0.000 2.101 71 M HA 0.360 4.841 4.480 0.002 0.000 0.340 71 M C -0.338 175.959 176.300 -0.006 0.000 1.057 71 M CA -0.380 54.910 55.300 -0.017 0.000 0.984 71 M CB 0.752 33.300 32.600 -0.087 0.000 1.560 71 M HN 0.667 nan 8.290 nan 0.000 0.435 72 K N 6.060 126.459 120.400 -0.002 0.000 2.227 72 K HA 0.497 4.818 4.320 0.002 0.000 0.280 72 K C -1.436 175.122 176.600 -0.071 0.000 1.041 72 K CA -0.345 55.932 56.287 -0.016 0.000 0.905 72 K CB 0.698 33.208 32.500 0.015 0.000 1.068 72 K HN 0.740 nan 8.250 nan 0.000 0.470 73 I N 5.806 126.314 120.570 -0.104 0.000 2.378 73 I HA 0.247 4.418 4.170 0.002 0.000 0.291 73 I C -1.044 174.929 176.117 -0.241 0.000 0.992 73 I CA -1.129 60.019 61.300 -0.254 0.000 1.154 73 I CB 1.275 39.176 38.000 -0.166 0.000 1.315 73 I HN 0.400 nan 8.210 nan 0.000 0.448 74 L N 5.733 126.723 121.223 -0.387 0.000 2.343 74 L HA 0.323 4.664 4.340 0.002 0.000 0.278 74 L C 0.077 176.705 176.870 -0.403 0.000 0.996 74 L CA -0.295 54.374 54.840 -0.286 0.000 0.831 74 L CB 1.255 43.128 42.059 -0.311 0.000 1.232 74 L HN 0.510 nan 8.230 nan 0.000 0.413 75 D N 3.412 123.671 120.400 -0.234 0.000 2.363 75 D HA -0.002 4.639 4.640 0.002 0.000 0.263 75 D C 0.850 176.971 176.300 -0.300 0.000 1.258 75 D CA 0.154 54.016 54.000 -0.230 0.000 0.907 75 D CB 1.005 41.752 40.800 -0.088 0.000 1.107 75 D HN 0.520 nan 8.370 nan 0.000 0.495 76 K N 2.679 122.833 120.400 -0.410 0.000 2.074 76 K HA -0.224 4.097 4.320 0.002 0.000 0.209 76 K C 2.025 178.548 176.600 -0.129 0.000 1.048 76 K CA 1.438 57.443 56.287 -0.470 0.000 0.926 76 K CB 0.111 32.300 32.500 -0.517 0.000 0.713 76 K HN 0.577 nan 8.250 nan 0.000 0.444 77 Q N 0.484 120.240 119.800 -0.073 0.000 2.124 77 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 77 Q C 2.054 178.062 176.000 0.014 0.000 0.977 77 Q CA 1.223 57.026 55.803 -0.000 0.000 0.850 77 Q CB -0.077 28.660 28.738 -0.002 0.000 0.901 77 Q HN 0.073 nan 8.270 nan 0.000 0.429 78 K N 0.682 121.084 120.400 0.004 0.000 2.057 78 K HA -0.095 4.226 4.320 0.002 0.000 0.206 78 K C 1.875 178.522 176.600 0.079 0.000 1.050 78 K CA 0.874 57.213 56.287 0.087 0.000 0.935 78 K CB -0.325 32.270 32.500 0.157 0.000 0.715 78 K HN -0.009 nan 8.250 nan 0.000 0.439 79 V N 0.077 119.895 119.914 -0.160 0.000 2.332 79 V HA -0.239 3.882 4.120 0.002 0.000 0.248 79 V C 2.215 178.274 176.094 -0.058 0.000 1.055 79 V CA 1.788 63.837 62.300 -0.418 0.000 1.038 79 V CB -0.347 31.179 31.823 -0.495 0.000 0.651 79 V HN 0.128 nan 8.190 nan 0.000 0.450 80 V N -0.200 119.744 119.914 0.050 0.000 2.358 80 V HA -0.278 3.843 4.120 0.002 0.000 0.246 80 V C 2.404 178.520 176.094 0.037 0.000 1.047 80 V CA 2.328 64.655 62.300 0.045 0.000 1.035 80 V CB -0.666 31.194 31.823 0.061 0.000 0.658 80 V HN 0.558 nan 8.190 nan 0.000 0.452 81 K N 0.044 120.478 120.400 0.056 0.000 2.057 81 K HA -0.114 4.207 4.320 0.002 0.000 0.207 81 K C 1.840 178.491 176.600 0.086 0.000 1.049 81 K CA 1.486 57.810 56.287 0.063 0.000 0.931 81 K CB -0.161 32.381 32.500 0.069 0.000 0.714 81 K HN 0.406 nan 8.250 nan 0.000 0.440 82 L N 0.998 122.308 121.223 0.146 0.000 2.627 82 L HA 0.064 4.406 4.340 0.002 0.000 0.233 82 L C -0.014 176.946 176.870 0.149 0.000 1.144 82 L CA 0.261 55.216 54.840 0.192 0.000 0.892 82 L CB -0.169 42.118 42.059 0.379 0.000 1.039 82 L HN 0.192 nan 8.230 nan 0.000 0.442 83 K N 0.531 120.979 120.400 0.079 0.000 3.150 83 K HA -0.200 4.121 4.320 0.002 0.000 0.267 83 K C 0.180 176.784 176.600 0.007 0.000 1.028 83 K CA 0.196 56.495 56.287 0.020 0.000 0.753 83 K CB -0.954 31.548 32.500 0.004 0.000 1.288 83 K HN 0.318 nan 8.250 nan 0.000 0.473 84 Q N -0.504 119.320 119.800 0.039 0.000 2.157 84 Q HA 0.228 4.569 4.340 0.002 0.000 0.229 84 Q C 1.387 177.396 176.000 0.016 0.000 0.827 84 Q CA -0.042 55.800 55.803 0.064 0.000 1.055 84 Q CB 0.340 29.259 28.738 0.301 0.000 1.157 84 Q HN 0.483 nan 8.270 nan 0.000 0.482 85 I N 0.562 121.111 120.570 -0.036 0.000 2.099 85 I HA -0.325 3.847 4.170 0.002 0.000 0.239 85 I C 2.466 178.593 176.117 0.016 0.000 1.066 85 I CA 1.601 62.867 61.300 -0.057 0.000 1.324 85 I CB -0.093 37.751 38.000 -0.260 0.000 1.037 85 I HN 0.317 nan 8.210 nan 0.000 0.401 86 E N 0.601 120.795 120.200 -0.010 0.000 2.058 86 E HA -0.280 4.071 4.350 0.002 0.000 0.194 86 E C 2.161 178.903 176.600 0.236 0.000 0.997 86 E CA 1.676 58.121 56.400 0.074 0.000 0.801 86 E CB -0.153 29.567 29.700 0.035 0.000 0.746 86 E HN 0.603 nan 8.360 nan 0.000 0.450 87 H N -0.991 118.179 119.070 0.166 0.000 2.353 87 H HA -0.077 4.480 4.556 0.002 0.000 0.300 87 H C 2.178 177.650 175.328 0.240 0.000 1.090 87 H CA 1.367 57.557 56.048 0.238 0.000 1.327 87 H CB 0.125 30.083 29.762 0.327 0.000 1.383 87 H HN 0.194 nan 8.280 nan 0.000 0.508 88 T N 0.965 115.719 114.554 0.334 0.000 2.777 88 T HA -0.096 4.255 4.350 0.002 0.000 0.266 88 T C 2.181 177.070 174.700 0.314 0.000 1.040 88 T CA 0.743 63.004 62.100 0.268 0.000 1.141 88 T CB -0.171 68.784 68.868 0.144 0.000 0.868 88 T HN 0.205 nan 8.240 nan 0.000 0.444 89 L N 0.900 122.302 121.223 0.298 0.000 2.093 89 L HA -0.085 4.256 4.340 0.002 0.000 0.208 89 L C 2.408 179.402 176.870 0.206 0.000 1.085 89 L CA 1.299 56.301 54.840 0.271 0.000 0.755 89 L CB -0.649 41.522 42.059 0.187 0.000 0.904 89 L HN 0.361 nan 8.230 nan 0.000 0.435 90 N N -0.416 118.432 118.700 0.247 0.000 2.142 90 N HA -0.235 4.506 4.740 0.002 0.000 0.186 90 N C 1.792 177.477 175.510 0.290 0.000 1.023 90 N CA 0.976 54.193 53.050 0.277 0.000 0.852 90 N CB -0.002 38.674 38.487 0.316 0.000 0.998 90 N HN 0.354 nan 8.380 nan 0.000 0.424 91 E N 1.701 122.078 120.200 0.295 0.000 2.049 91 E HA -0.273 4.079 4.350 0.002 0.000 0.198 91 E C 2.015 178.761 176.600 0.244 0.000 1.007 91 E CA 1.248 57.837 56.400 0.315 0.000 0.809 91 E CB 0.095 29.966 29.700 0.285 0.000 0.749 91 E HN 0.128 nan 8.360 nan 0.000 0.450 92 K N 0.872 121.375 120.400 0.172 0.000 2.057 92 K HA -0.175 4.146 4.320 0.002 0.000 0.206 92 K C 2.339 178.899 176.600 -0.066 0.000 1.050 92 K CA 1.240 57.532 56.287 0.010 0.000 0.935 92 K CB -0.262 32.137 32.500 -0.167 0.000 0.715 92 K HN 0.056 nan 8.250 nan 0.000 0.439 93 R N 0.481 120.941 120.500 -0.065 0.000 2.096 93 R HA -0.050 4.292 4.340 0.002 0.000 0.235 93 R C 2.373 178.658 176.300 -0.026 0.000 1.127 93 R CA 1.280 57.267 56.100 -0.188 0.000 0.968 93 R CB -0.138 29.941 30.300 -0.368 0.000 0.861 93 R HN 0.212 nan 8.270 nan 0.000 0.440 94 I N 0.286 120.998 120.570 0.237 0.000 2.277 94 I HA -0.231 3.940 4.170 0.002 0.000 0.243 94 I C 2.186 178.518 176.117 0.358 0.000 1.094 94 I CA 0.411 62.012 61.300 0.502 0.000 1.393 94 I CB -0.185 38.201 38.000 0.643 0.000 1.078 94 I HN 0.198 nan 8.210 nan 0.000 0.417 95 L N 1.417 122.731 121.223 0.152 0.000 2.079 95 L HA -0.245 4.096 4.340 0.002 0.000 0.210 95 L C 2.509 179.343 176.870 -0.061 0.000 1.081 95 L CA 2.056 56.795 54.840 -0.168 0.000 0.752 95 L CB -0.709 41.185 42.059 -0.274 0.000 0.896 95 L HN 0.390 nan 8.230 nan 0.000 0.433 96 Q N -1.074 118.712 119.800 -0.025 0.000 2.369 96 Q HA 0.030 4.371 4.340 0.002 0.000 0.206 96 Q C 1.741 177.754 176.000 0.022 0.000 0.963 96 Q CA 1.486 57.265 55.803 -0.039 0.000 0.894 96 Q CB -0.656 28.024 28.738 -0.097 0.000 0.965 96 Q HN 0.410 nan 8.270 nan 0.000 0.475 97 A N 0.728 123.616 122.820 0.114 0.000 2.169 97 A HA 0.332 4.654 4.320 0.002 0.000 0.210 97 A C 0.866 178.699 177.584 0.414 0.000 1.168 97 A CA 0.271 52.417 52.037 0.183 0.000 0.813 97 A CB -0.001 19.036 19.000 0.062 0.000 0.861 97 A HN 0.331 nan 8.150 nan 0.000 0.481 98 V N -1.400 118.769 119.914 0.425 0.000 2.863 98 V HA 0.672 4.793 4.120 0.002 0.000 0.307 98 V C -0.556 175.733 176.094 0.325 0.000 1.061 98 V CA -0.727 61.873 62.300 0.500 0.000 1.024 98 V CB 1.324 33.458 31.823 0.519 0.000 1.049 98 V HN 0.374 nan 8.190 nan 0.000 0.471 99 N N 1.413 120.324 118.700 0.353 0.000 2.572 99 N HA 0.590 5.331 4.740 0.002 0.000 0.287 99 N C -1.774 173.746 175.510 0.017 0.000 1.136 99 N CA -0.341 52.799 53.050 0.149 0.000 0.900 99 N CB 1.497 40.064 38.487 0.132 0.000 1.484 99 N HN 0.834 nan 8.380 nan 0.000 0.526 100 F N 3.895 123.693 119.950 -0.252 0.000 2.665 100 F HA 0.496 5.024 4.527 0.002 0.000 0.308 100 F C -1.919 173.661 175.800 -0.367 0.000 1.112 100 F CA -1.728 56.038 58.000 -0.389 0.000 0.972 100 F CB 2.100 40.778 39.000 -0.537 0.000 1.295 100 F HN 0.324 nan 8.300 nan 0.000 0.440 101 P HA -0.124 nan 4.420 nan 0.000 0.218 101 P C 0.463 177.239 177.300 -0.873 0.000 1.146 101 P CA 1.636 64.043 63.100 -1.155 0.000 0.813 101 P CB -0.011 30.577 31.700 -1.853 0.000 0.778 102 F N -1.979 117.929 119.950 -0.069 0.000 2.647 102 F HA 0.282 4.810 4.527 0.002 0.000 0.300 102 F C 0.713 176.597 175.800 0.139 0.000 1.106 102 F CA -0.519 57.528 58.000 0.078 0.000 1.313 102 F CB -0.503 38.582 39.000 0.142 0.000 1.007 102 F HN -0.214 nan 8.300 nan 0.000 0.536 103 L N 0.503 121.855 121.223 0.214 0.000 2.322 103 L HA 0.461 4.802 4.340 0.002 0.000 0.281 103 L C 0.029 176.958 176.870 0.098 0.000 1.014 103 L CA -1.059 53.904 54.840 0.205 0.000 0.815 103 L CB 2.204 44.407 42.059 0.241 0.000 1.247 103 L HN -0.231 nan 8.230 nan 0.000 0.421 104 V N 4.188 124.158 119.914 0.094 0.000 2.763 104 V HA 0.059 4.180 4.120 0.002 0.000 0.306 104 V C 0.190 176.286 176.094 0.004 0.000 1.059 104 V CA -0.034 62.304 62.300 0.063 0.000 1.138 104 V CB 0.864 32.743 31.823 0.094 0.000 0.940 104 V HN 0.690 nan 8.190 nan 0.000 0.489 105 K N 5.512 125.923 120.400 0.018 0.000 2.156 105 K HA 0.449 4.771 4.320 0.002 0.000 0.271 105 K C -0.829 175.768 176.600 -0.005 0.000 0.995 105 K CA -0.697 55.586 56.287 -0.006 0.000 0.890 105 K CB 1.599 34.099 32.500 -0.001 0.000 1.073 105 K HN 0.535 nan 8.250 nan 0.000 0.454 106 L N 3.504 124.698 121.223 -0.047 0.000 2.260 106 L HA 0.109 4.450 4.340 0.002 0.000 0.289 106 L C 0.779 177.580 176.870 -0.115 0.000 1.057 106 L CA 0.528 55.335 54.840 -0.055 0.000 0.811 106 L CB 0.661 42.677 42.059 -0.072 0.000 1.184 106 L HN 0.617 nan 8.230 nan 0.000 0.429 107 E N 4.465 124.570 120.200 -0.158 0.000 2.127 107 E HA 0.168 4.519 4.350 0.002 0.000 0.191 107 E C -0.475 175.637 176.600 -0.813 0.000 0.964 107 E CA 0.961 57.070 56.400 -0.484 0.000 0.832 107 E CB 0.246 29.647 29.700 -0.499 0.000 0.790 107 E HN 0.522 nan 8.360 nan 0.000 0.465 108 F N -0.691 119.240 119.950 -0.031 0.000 2.685 108 F HA 0.380 4.908 4.527 0.002 0.000 0.315 108 F C -0.295 175.550 175.800 0.075 0.000 1.126 108 F CA -1.077 56.959 58.000 0.060 0.000 0.950 108 F CB 1.841 40.947 39.000 0.175 0.000 1.360 108 F HN -0.264 nan 8.300 nan 0.000 0.469 109 S N 0.929 116.856 115.700 0.378 0.000 2.537 109 S HA 0.906 5.378 4.470 0.002 0.000 0.271 109 S C -1.448 173.417 174.600 0.442 0.000 1.148 109 S CA -0.746 57.595 58.200 0.235 0.000 0.868 109 S CB 2.110 65.292 63.200 -0.030 0.000 1.115 109 S HN 1.105 nan 8.310 nan 0.000 0.461 110 F N -1.009 119.170 119.950 0.382 0.000 2.858 110 F HA 0.845 5.373 4.527 0.002 0.000 0.319 110 F C -1.587 174.489 175.800 0.461 0.000 1.166 110 F CA -1.102 57.103 58.000 0.343 0.000 0.899 110 F CB 0.973 40.076 39.000 0.172 0.000 1.332 110 F HN 0.916 nan 8.300 nan 0.000 0.461 111 K N -0.131 120.574 120.400 0.509 0.000 2.536 111 K HA 0.764 5.085 4.320 0.002 0.000 0.269 111 K C -2.255 174.541 176.600 0.326 0.000 0.965 111 K CA -0.750 55.707 56.287 0.284 0.000 0.860 111 K CB 2.996 35.519 32.500 0.039 0.000 1.423 111 K HN 0.801 nan 8.250 nan 0.000 0.438 112 D N -0.263 120.285 120.400 0.246 0.000 2.837 112 D HA 0.238 4.880 4.640 0.002 0.000 0.294 112 D C 0.241 176.587 176.300 0.077 0.000 1.158 112 D CA -0.673 53.441 54.000 0.189 0.000 1.073 112 D CB 0.025 40.973 40.800 0.247 0.000 1.419 112 D HN 0.439 nan 8.370 nan 0.000 0.584 113 N N -0.713 118.025 118.700 0.064 0.000 2.192 113 N HA -0.097 4.644 4.740 0.002 0.000 0.188 113 N C 1.157 176.660 175.510 -0.012 0.000 1.013 113 N CA 1.409 54.475 53.050 0.027 0.000 0.863 113 N CB -0.187 38.318 38.487 0.030 0.000 0.990 113 N HN 0.361 nan 8.380 nan 0.000 0.430 114 S N -0.403 115.285 115.700 -0.021 0.000 2.566 114 S HA 0.199 4.671 4.470 0.002 0.000 0.234 114 S C 0.470 174.946 174.600 -0.205 0.000 1.075 114 S CA -0.204 57.948 58.200 -0.080 0.000 0.926 114 S CB 0.566 63.742 63.200 -0.040 0.000 0.811 114 S HN 0.285 nan 8.310 nan 0.000 0.518 115 N N 0.579 119.118 118.700 -0.267 0.000 2.545 115 N HA 0.548 5.289 4.740 0.002 0.000 0.289 115 N C -1.336 173.713 175.510 -0.769 0.000 1.279 115 N CA -0.502 52.199 53.050 -0.582 0.000 0.824 115 N CB 1.189 39.192 38.487 -0.806 0.000 1.395 115 N HN 0.068 nan 8.380 nan 0.000 0.526 116 L N 0.826 121.448 121.223 -1.001 0.000 2.334 116 L HA 0.515 4.856 4.340 0.002 0.000 0.276 116 L C -1.199 175.059 176.870 -1.020 0.000 1.014 116 L CA -0.755 53.432 54.840 -1.087 0.000 0.815 116 L CB 0.852 42.083 42.059 -1.380 0.000 1.268 116 L HN 0.438 nan 8.230 nan 0.000 0.428 117 Y N 2.163 122.157 120.300 -0.511 0.000 2.406 117 Y HA 0.555 5.106 4.550 0.002 0.000 0.340 117 Y C -0.282 175.457 175.900 -0.269 0.000 0.975 117 Y CA -0.672 57.105 58.100 -0.538 0.000 1.056 117 Y CB 2.088 39.791 38.460 -1.261 0.000 1.210 117 Y HN 0.386 nan 8.280 nan 0.000 0.448 118 M N 4.242 123.841 119.600 -0.003 0.000 2.085 118 M HA 0.456 4.937 4.480 0.002 0.000 0.309 118 M C -1.339 174.967 176.300 0.011 0.000 0.947 118 M CA -0.821 54.510 55.300 0.051 0.000 0.918 118 M CB 1.626 34.282 32.600 0.093 0.000 1.504 118 M HN 0.307 nan 8.290 nan 0.000 0.420 119 V N 5.164 125.092 119.914 0.024 0.000 2.334 119 V HA 0.419 4.540 4.120 0.002 0.000 0.267 119 V C 0.075 176.214 176.094 0.074 0.000 1.040 119 V CA -0.179 62.132 62.300 0.019 0.000 0.866 119 V CB 0.696 32.513 31.823 -0.012 0.000 1.019 119 V HN 0.892 nan 8.190 nan 0.000 0.468 120 M N 3.315 122.994 119.600 0.132 0.000 2.706 120 M HA 0.487 4.968 4.480 0.002 0.000 0.304 120 M C 0.357 176.856 176.300 0.330 0.000 1.217 120 M CA -0.669 54.732 55.300 0.167 0.000 0.922 120 M CB 1.378 34.059 32.600 0.135 0.000 1.637 120 M HN 0.732 nan 8.290 nan 0.000 0.492 121 E N 0.661 121.035 120.200 0.290 0.000 2.413 121 E HA -0.003 4.349 4.350 0.002 0.000 0.263 121 E C -1.347 175.432 176.600 0.299 0.000 1.015 121 E CA -0.282 56.312 56.400 0.324 0.000 0.916 121 E CB 0.474 30.280 29.700 0.177 0.000 0.947 121 E HN 0.631 nan 8.360 nan 0.000 0.440 122 Y N 2.804 123.183 120.300 0.132 0.000 2.359 122 Y HA 0.290 4.842 4.550 0.002 0.000 0.334 122 Y C -0.868 175.101 175.900 0.115 0.000 1.058 122 Y CA -1.038 57.127 58.100 0.109 0.000 1.244 122 Y CB 0.859 39.364 38.460 0.074 0.000 1.187 122 Y HN 0.315 nan 8.280 nan 0.000 0.510 123 V N 8.284 128.074 119.914 -0.205 0.000 2.277 123 V HA 0.256 4.378 4.120 0.002 0.000 0.269 123 V C 0.808 176.689 176.094 -0.355 0.000 1.036 123 V CA 0.177 62.360 62.300 -0.194 0.000 0.821 123 V CB 0.332 32.204 31.823 0.082 0.000 1.052 123 V HN 1.045 nan 8.190 nan 0.000 0.462 124 A N 3.780 126.228 122.820 -0.619 0.000 2.119 124 A HA 0.061 4.382 4.320 0.002 0.000 0.217 124 A C 2.192 180.079 177.584 0.504 0.000 1.153 124 A CA 1.368 53.290 52.037 -0.191 0.000 0.692 124 A CB -0.312 18.608 19.000 -0.134 0.000 0.799 124 A HN 0.893 nan 8.150 nan 0.000 0.458 125 G N -0.866 108.202 108.800 0.446 0.000 2.509 125 G HA2 0.364 4.325 3.960 0.002 0.000 0.218 125 G HA3 0.364 4.325 3.960 0.002 0.000 0.218 125 G C 1.040 176.035 174.900 0.159 0.000 1.124 125 G CA 0.690 46.047 45.100 0.427 0.000 0.776 125 G HN 1.683 nan 8.290 nan 0.000 0.547 126 G N -0.660 108.007 108.800 -0.221 0.000 2.757 126 G HA2 -0.140 3.821 3.960 0.002 0.000 0.638 126 G HA3 -0.140 3.821 3.960 0.002 0.000 0.638 126 G C -0.487 174.286 174.900 -0.212 0.000 1.344 126 G CA -0.426 44.157 45.100 -0.861 0.000 0.855 126 G HN 0.439 nan 8.290 nan 0.000 0.537 127 E N -0.175 119.913 120.200 -0.185 0.000 2.373 127 E HA 0.286 4.637 4.350 0.002 0.000 0.267 127 E C 1.702 178.418 176.600 0.193 0.000 1.032 127 E CA -0.063 56.392 56.400 0.091 0.000 0.889 127 E CB 0.983 30.780 29.700 0.163 0.000 0.984 127 E HN 0.553 nan 8.360 nan 0.000 0.425 128 M N 3.842 123.571 119.600 0.215 0.000 2.202 128 M HA -0.176 4.305 4.480 0.002 0.000 0.262 128 M C 1.634 178.089 176.300 0.257 0.000 1.063 128 M CA 1.490 56.936 55.300 0.243 0.000 1.097 128 M CB -0.065 32.588 32.600 0.088 0.000 1.382 128 M HN 0.706 nan 8.290 nan 0.000 0.413 129 F N 1.138 121.136 119.950 0.080 0.000 2.091 129 F HA -0.310 4.218 4.527 0.002 0.000 0.299 129 F C 2.599 178.405 175.800 0.010 0.000 1.103 129 F CA 2.399 60.427 58.000 0.046 0.000 1.228 129 F CB -0.551 38.479 39.000 0.051 0.000 0.984 129 F HN 0.393 nan 8.300 nan 0.000 0.477 130 S N -0.985 114.786 115.700 0.118 0.000 2.368 130 S HA -0.263 4.208 4.470 0.002 0.000 0.225 130 S C 1.756 176.235 174.600 -0.201 0.000 1.030 130 S CA 1.619 59.767 58.200 -0.086 0.000 0.999 130 S CB -1.258 61.857 63.200 -0.143 0.000 0.844 130 S HN 0.646 nan 8.310 nan 0.000 0.459 131 H N 0.860 119.940 119.070 0.016 0.000 2.389 131 H HA 0.127 4.684 4.556 0.002 0.000 0.299 131 H C 2.112 177.442 175.328 0.004 0.000 1.081 131 H CA 1.314 57.365 56.048 0.005 0.000 1.345 131 H CB -0.258 29.523 29.762 0.031 0.000 1.393 131 H HN 0.293 nan 8.280 nan 0.000 0.520 132 L N 0.657 121.922 121.223 0.069 0.000 2.056 132 L HA -0.107 4.234 4.340 0.002 0.000 0.207 132 L C 1.989 178.663 176.870 -0.327 0.000 1.078 132 L CA 1.543 56.205 54.840 -0.298 0.000 0.749 132 L CB -0.186 41.579 42.059 -0.490 0.000 0.901 132 L HN 0.057 nan 8.230 nan 0.000 0.433 133 R N -0.424 119.852 120.500 -0.374 0.000 2.115 133 R HA -0.086 4.256 4.340 0.002 0.000 0.230 133 R C 2.365 178.551 176.300 -0.191 0.000 1.111 133 R CA 1.201 57.092 56.100 -0.349 0.000 0.976 133 R CB -0.663 29.342 30.300 -0.492 0.000 0.870 133 R HN 0.464 nan 8.270 nan 0.000 0.445 134 R N 0.534 120.953 120.500 -0.136 0.000 2.075 134 R HA 0.074 4.415 4.340 0.002 0.000 0.226 134 R C 2.183 178.454 176.300 -0.048 0.000 1.114 134 R CA 0.869 56.927 56.100 -0.071 0.000 0.972 134 R CB -0.064 30.212 30.300 -0.040 0.000 0.869 134 R HN 0.100 nan 8.270 nan 0.000 0.437 135 I N -0.206 120.345 120.570 -0.033 0.000 2.546 135 I HA -0.043 4.128 4.170 0.002 0.000 0.255 135 I C 1.719 177.811 176.117 -0.042 0.000 1.163 135 I CA 1.090 62.387 61.300 -0.005 0.000 1.457 135 I CB -0.010 38.044 38.000 0.089 0.000 1.092 135 I HN 0.637 nan 8.210 nan 0.000 0.434 136 G N 1.715 110.450 108.800 -0.108 0.000 4.677 136 G HA2 -0.264 3.697 3.960 0.002 0.000 0.215 136 G HA3 -0.264 3.697 3.960 0.002 0.000 0.215 136 G C 0.456 175.240 174.900 -0.194 0.000 1.506 136 G CA 0.116 45.142 45.100 -0.124 0.000 1.016 136 G HN 0.482 nan 8.290 nan 0.000 0.653 137 R N -0.491 119.908 120.500 -0.168 0.000 2.643 137 R HA 0.679 5.020 4.340 0.002 0.000 0.269 137 R C -0.912 175.355 176.300 -0.054 0.000 1.037 137 R CA -1.070 54.890 56.100 -0.233 0.000 0.894 137 R CB 0.706 30.926 30.300 -0.135 0.000 1.238 137 R HN 0.305 nan 8.270 nan 0.000 0.459 138 F N 1.349 121.228 119.950 -0.118 0.000 2.375 138 F HA 0.291 4.819 4.527 0.002 0.000 0.333 138 F C 1.355 177.117 175.800 -0.064 0.000 1.104 138 F CA -0.994 56.917 58.000 -0.149 0.000 1.149 138 F CB 1.824 40.599 39.000 -0.374 0.000 1.190 138 F HN 0.720 nan 8.300 nan 0.000 0.533 139 S N 0.810 116.627 115.700 0.195 0.000 2.589 139 S HA 0.037 4.508 4.470 0.002 0.000 0.265 139 S C 0.770 175.429 174.600 0.099 0.000 1.342 139 S CA -0.668 57.587 58.200 0.092 0.000 1.005 139 S CB 0.981 64.207 63.200 0.044 0.000 0.909 139 S HN 0.747 nan 8.310 nan 0.000 0.555 140 E N 1.234 121.473 120.200 0.066 0.000 2.110 140 E HA -0.092 4.259 4.350 0.002 0.000 0.193 140 E C -0.799 175.784 176.600 -0.027 0.000 0.988 140 E CA 1.276 57.746 56.400 0.115 0.000 0.804 140 E CB -1.288 28.507 29.700 0.158 0.000 0.745 140 E HN 0.595 nan 8.360 nan 0.000 0.458 141 P HA -0.164 nan 4.420 nan 0.000 0.217 141 P C 1.117 178.339 177.300 -0.130 0.000 1.150 141 P CA 1.219 64.203 63.100 -0.192 0.000 0.832 141 P CB -0.049 31.546 31.700 -0.175 0.000 0.787 142 H N -0.663 118.283 119.070 -0.207 0.000 2.357 142 H HA -0.035 4.522 4.556 0.002 0.000 0.301 142 H C 1.836 177.003 175.328 -0.268 0.000 1.082 142 H CA 1.078 56.929 56.048 -0.327 0.000 1.342 142 H CB -0.063 29.500 29.762 -0.332 0.000 1.389 142 H HN -0.019 nan 8.280 nan 0.000 0.511 143 A N 1.253 124.128 122.820 0.091 0.000 1.930 143 A HA -0.171 4.150 4.320 0.002 0.000 0.217 143 A C 2.383 180.123 177.584 0.259 0.000 1.175 143 A CA 1.404 53.588 52.037 0.246 0.000 0.627 143 A CB -0.615 18.574 19.000 0.314 0.000 0.815 143 A HN 0.490 nan 8.150 nan 0.000 0.443 144 R N -1.426 119.109 120.500 0.057 0.000 2.096 144 R HA -0.153 4.188 4.340 0.002 0.000 0.235 144 R C 1.972 178.263 176.300 -0.015 0.000 1.127 144 R CA 1.769 57.739 56.100 -0.217 0.000 0.968 144 R CB -0.472 29.316 30.300 -0.854 0.000 0.861 144 R HN 0.528 nan 8.270 nan 0.000 0.440 145 F N 0.352 120.164 119.950 -0.230 0.000 2.095 145 F HA -0.244 4.284 4.527 0.002 0.000 0.298 145 F C 1.447 177.160 175.800 -0.144 0.000 1.104 145 F CA 1.637 59.470 58.000 -0.278 0.000 1.232 145 F CB -0.279 38.449 39.000 -0.453 0.000 0.987 145 F HN 0.042 nan 8.300 nan 0.000 0.475 146 Y N -0.183 120.063 120.300 -0.090 0.000 2.220 146 Y HA -0.112 4.439 4.550 0.002 0.000 0.291 146 Y C 2.665 178.511 175.900 -0.090 0.000 1.129 146 Y CA 0.301 58.290 58.100 -0.185 0.000 1.161 146 Y CB -0.743 37.740 38.460 0.039 0.000 0.997 146 Y HN 0.180 nan 8.280 nan 0.000 0.522 147 A N 0.641 123.632 122.820 0.284 0.000 1.908 147 A HA -0.239 4.083 4.320 0.002 0.000 0.218 147 A C 2.398 180.172 177.584 0.317 0.000 1.181 147 A CA 1.875 54.145 52.037 0.387 0.000 0.627 147 A CB -1.195 18.217 19.000 0.687 0.000 0.818 147 A HN 0.444 nan 8.150 nan 0.000 0.445 148 A N -0.710 122.248 122.820 0.231 0.000 1.940 148 A HA -0.249 4.072 4.320 0.002 0.000 0.219 148 A C 2.109 179.729 177.584 0.060 0.000 1.176 148 A CA 1.796 53.879 52.037 0.077 0.000 0.631 148 A CB -0.593 18.231 19.000 -0.292 0.000 0.814 148 A HN 0.689 nan 8.150 nan 0.000 0.446 149 Q N -0.759 118.897 119.800 -0.240 0.000 2.119 149 Q HA -0.094 4.247 4.340 0.002 0.000 0.201 149 Q C 1.930 177.787 176.000 -0.238 0.000 0.972 149 Q CA 1.185 56.644 55.803 -0.574 0.000 0.847 149 Q CB -0.226 27.883 28.738 -1.048 0.000 0.903 149 Q HN 0.599 nan 8.270 nan 0.000 0.433 150 I N 0.087 120.558 120.570 -0.165 0.000 2.315 150 I HA -0.183 3.988 4.170 0.002 0.000 0.248 150 I C 2.273 178.244 176.117 -0.244 0.000 1.117 150 I CA 0.948 62.066 61.300 -0.303 0.000 1.404 150 I CB -1.018 36.788 38.000 -0.323 0.000 1.071 150 I HN 0.056 nan 8.210 nan 0.000 0.419 151 V N 1.212 121.185 119.914 0.098 0.000 2.287 151 V HA -0.268 3.854 4.120 0.002 0.000 0.248 151 V C 2.624 178.880 176.094 0.271 0.000 1.053 151 V CA 1.586 64.078 62.300 0.319 0.000 1.027 151 V CB -0.549 31.430 31.823 0.261 0.000 0.646 151 V HN 0.328 nan 8.190 nan 0.000 0.447 152 L N -0.517 120.879 121.223 0.288 0.000 2.093 152 L HA -0.152 4.189 4.340 0.002 0.000 0.208 152 L C 2.612 179.641 176.870 0.265 0.000 1.085 152 L CA 1.878 56.948 54.840 0.384 0.000 0.755 152 L CB -1.027 41.447 42.059 0.692 0.000 0.904 152 L HN 0.366 nan 8.230 nan 0.000 0.435 153 T N -0.329 114.370 114.554 0.241 0.000 2.746 153 T HA -0.147 4.204 4.350 0.002 0.000 0.267 153 T C 1.720 176.405 174.700 -0.025 0.000 1.039 153 T CA 1.329 63.440 62.100 0.018 0.000 1.142 153 T CB -0.294 68.646 68.868 0.121 0.000 0.866 153 T HN 0.213 nan 8.240 nan 0.000 0.444 154 F N 1.103 120.911 119.950 -0.237 0.000 2.206 154 F HA -0.031 4.497 4.527 0.002 0.000 0.298 154 F C 2.720 178.216 175.800 -0.506 0.000 1.090 154 F CA 0.592 58.200 58.000 -0.653 0.000 1.323 154 F CB -0.074 38.281 39.000 -1.075 0.000 1.028 154 F HN 0.236 nan 8.300 nan 0.000 0.492 155 E N 0.338 120.605 120.200 0.112 0.000 2.085 155 E HA -0.306 4.045 4.350 0.002 0.000 0.194 155 E C 2.045 178.675 176.600 0.050 0.000 0.994 155 E CA 1.522 58.017 56.400 0.159 0.000 0.801 155 E CB -0.355 29.442 29.700 0.162 0.000 0.743 155 E HN 0.502 nan 8.360 nan 0.000 0.453 156 Y N 1.184 121.372 120.300 -0.186 0.000 2.089 156 Y HA -0.201 4.350 4.550 0.002 0.000 0.282 156 Y C 2.007 177.797 175.900 -0.183 0.000 1.139 156 Y CA 1.838 59.787 58.100 -0.252 0.000 1.123 156 Y CB -0.504 37.465 38.460 -0.819 0.000 0.980 156 Y HN 0.008 nan 8.280 nan 0.000 0.493 157 L N -0.456 120.561 121.223 -0.344 0.000 2.012 157 L HA -0.303 4.038 4.340 0.002 0.000 0.210 157 L C 2.486 179.215 176.870 -0.236 0.000 1.073 157 L CA 2.035 56.661 54.840 -0.356 0.000 0.748 157 L CB -0.892 41.099 42.059 -0.114 0.000 0.891 157 L HN 0.412 nan 8.230 nan 0.000 0.431 158 H N -1.043 117.913 119.070 -0.190 0.000 2.421 158 H HA -0.123 4.434 4.556 0.002 0.000 0.298 158 H C 2.518 177.756 175.328 -0.150 0.000 1.087 158 H CA 1.031 56.988 56.048 -0.152 0.000 1.330 158 H CB 0.117 29.849 29.762 -0.050 0.000 1.388 158 H HN 0.424 nan 8.280 nan 0.000 0.526 159 S N 0.850 116.523 115.700 -0.046 0.000 2.474 159 S HA -0.065 4.406 4.470 0.002 0.000 0.235 159 S C 1.667 176.162 174.600 -0.175 0.000 0.997 159 S CA 0.654 58.807 58.200 -0.078 0.000 0.949 159 S CB -0.268 62.900 63.200 -0.054 0.000 0.766 159 S HN 0.349 nan 8.310 nan 0.000 0.517 160 L N 1.014 122.044 121.223 -0.322 0.000 2.628 160 L HA 0.231 4.573 4.340 0.002 0.000 0.229 160 L C -0.165 176.512 176.870 -0.321 0.000 1.137 160 L CA -0.005 54.573 54.840 -0.435 0.000 0.909 160 L CB -0.456 41.060 42.059 -0.906 0.000 1.137 160 L HN 0.134 nan 8.230 nan 0.000 0.470 161 D N 0.655 120.935 120.400 -0.200 0.000 2.870 161 D HA -0.159 4.482 4.640 0.002 0.000 0.228 161 D C -0.150 176.061 176.300 -0.147 0.000 1.147 161 D CA 0.883 54.795 54.000 -0.146 0.000 0.757 161 D CB -1.223 39.502 40.800 -0.124 0.000 1.091 161 D HN 0.265 nan 8.370 nan 0.000 0.429 162 L N 0.004 121.133 121.223 -0.156 0.000 2.334 162 L HA 0.623 4.964 4.340 0.002 0.000 0.272 162 L C 0.731 177.581 176.870 -0.033 0.000 1.020 162 L CA -0.874 53.907 54.840 -0.099 0.000 0.812 162 L CB 1.693 43.672 42.059 -0.134 0.000 1.264 162 L HN -0.127 nan 8.230 nan 0.000 0.439 163 I N 0.434 120.983 120.570 -0.035 0.000 2.545 163 I HA 0.138 4.309 4.170 0.002 0.000 0.292 163 I C -0.222 175.874 176.117 -0.034 0.000 1.040 163 I CA -0.544 60.726 61.300 -0.050 0.000 1.068 163 I CB 2.376 40.329 38.000 -0.078 0.000 1.251 163 I HN 0.587 nan 8.210 nan 0.000 0.424 164 Y N 5.767 125.939 120.300 -0.213 0.000 2.201 164 Y HA 0.046 4.598 4.550 0.002 0.000 0.292 164 Y C 1.494 177.329 175.900 -0.109 0.000 1.119 164 Y CA 1.160 59.118 58.100 -0.238 0.000 1.127 164 Y CB 0.196 38.544 38.460 -0.186 0.000 1.019 164 Y HN 0.559 nan 8.280 nan 0.000 0.514 165 R N -0.160 120.198 120.500 -0.237 0.000 3.989 165 R HA -0.227 4.114 4.340 0.002 0.000 0.377 165 R C -0.659 175.544 176.300 -0.162 0.000 1.158 165 R CA 1.101 57.100 56.100 -0.168 0.000 1.035 165 R CB -2.119 28.146 30.300 -0.058 0.000 1.557 165 R HN 0.414 nan 8.270 nan 0.000 0.551 166 D N 0.128 120.234 120.400 -0.491 0.000 3.216 166 D HA 0.132 4.773 4.640 0.002 0.000 0.348 166 D C -0.986 175.322 176.300 0.013 0.000 1.407 166 D CA -0.422 53.440 54.000 -0.230 0.000 0.744 166 D CB 0.333 40.945 40.800 -0.313 0.000 1.264 166 D HN 0.070 nan 8.370 nan 0.000 0.543 167 L N 2.253 123.656 121.223 0.300 0.000 2.410 167 L HA 0.367 4.708 4.340 0.002 0.000 0.273 167 L C -0.191 176.627 176.870 -0.087 0.000 1.144 167 L CA 0.816 55.901 54.840 0.409 0.000 0.863 167 L CB -0.083 42.312 42.059 0.560 0.000 1.140 167 L HN 0.237 nan 8.230 nan 0.000 0.463 168 K N 2.787 123.100 120.400 -0.145 0.000 2.639 168 K HA 0.379 4.700 4.320 0.002 0.000 0.279 168 K C -2.857 173.702 176.600 -0.069 0.000 0.976 168 K CA -1.347 54.661 56.287 -0.464 0.000 0.861 168 K CB 0.623 32.775 32.500 -0.580 0.000 1.436 168 K HN 0.052 nan 8.250 nan 0.000 0.400 169 P HA -0.179 nan 4.420 nan 0.000 0.217 169 P C 0.269 177.683 177.300 0.190 0.000 1.148 169 P CA 1.400 64.607 63.100 0.178 0.000 0.828 169 P CB 0.157 32.036 31.700 0.298 0.000 0.783 170 E N -1.179 119.090 120.200 0.116 0.000 2.268 170 E HA -0.105 4.246 4.350 0.002 0.000 0.195 170 E C 1.147 177.792 176.600 0.075 0.000 0.995 170 E CA 0.814 57.232 56.400 0.031 0.000 0.836 170 E CB -0.612 28.996 29.700 -0.154 0.000 0.763 170 E HN 0.244 nan 8.360 nan 0.000 0.491 171 N N -0.282 118.471 118.700 0.088 0.000 2.230 171 N HA 0.129 4.870 4.740 0.002 0.000 0.202 171 N C -0.724 174.884 175.510 0.163 0.000 1.119 171 N CA 0.159 53.295 53.050 0.144 0.000 0.851 171 N CB 0.600 39.202 38.487 0.191 0.000 0.990 171 N HN 0.099 nan 8.380 nan 0.000 0.497 172 L N 1.392 122.692 121.223 0.128 0.000 2.294 172 L HA 0.470 4.811 4.340 0.002 0.000 0.283 172 L C -0.412 176.523 176.870 0.107 0.000 1.015 172 L CA -0.516 54.381 54.840 0.095 0.000 0.831 172 L CB 1.471 43.548 42.059 0.031 0.000 1.217 172 L HN -0.235 nan 8.230 nan 0.000 0.420 173 L N 3.968 125.271 121.223 0.134 0.000 2.343 173 L HA 0.507 4.848 4.340 0.002 0.000 0.275 173 L C -0.220 176.730 176.870 0.134 0.000 1.056 173 L CA -0.748 54.187 54.840 0.157 0.000 0.804 173 L CB 1.711 43.896 42.059 0.210 0.000 1.203 173 L HN 0.377 nan 8.230 nan 0.000 0.440 174 I N 1.646 122.310 120.570 0.156 0.000 2.321 174 I HA 0.196 4.368 4.170 0.002 0.000 0.291 174 I C -0.141 176.100 176.117 0.206 0.000 0.998 174 I CA -0.612 60.791 61.300 0.171 0.000 1.227 174 I CB 1.023 39.123 38.000 0.168 0.000 1.368 174 I HN 0.599 nan 8.210 nan 0.000 0.466 175 D N 4.957 125.478 120.400 0.202 0.000 2.478 175 D HA 0.118 4.759 4.640 0.002 0.000 0.269 175 D C 0.600 177.000 176.300 0.168 0.000 1.232 175 D CA -0.411 53.674 54.000 0.142 0.000 1.059 175 D CB 0.585 41.447 40.800 0.104 0.000 1.104 175 D HN 0.444 nan 8.370 nan 0.000 0.566 176 Q N -1.405 118.369 119.800 -0.043 0.000 2.439 176 Q HA -0.139 4.202 4.340 0.002 0.000 0.211 176 Q C 0.951 177.013 176.000 0.103 0.000 0.978 176 Q CA 1.058 56.795 55.803 -0.109 0.000 0.897 176 Q CB -0.064 28.371 28.738 -0.505 0.000 0.956 176 Q HN 0.437 nan 8.270 nan 0.000 0.483 177 Q N -1.298 118.586 119.800 0.140 0.000 2.282 177 Q HA 0.172 4.513 4.340 0.002 0.000 0.206 177 Q C 0.823 176.984 176.000 0.269 0.000 0.878 177 Q CA 0.598 56.522 55.803 0.201 0.000 0.944 177 Q CB 1.062 29.943 28.738 0.238 0.000 1.100 177 Q HN 0.431 nan 8.270 nan 0.000 0.509 178 G N -0.841 108.099 108.800 0.232 0.000 2.157 178 G HA2 -0.317 3.644 3.960 0.002 0.000 0.248 178 G HA3 -0.317 3.644 3.960 0.002 0.000 0.248 178 G C -0.282 174.816 174.900 0.330 0.000 0.979 178 G CA -0.198 45.013 45.100 0.185 0.000 0.650 178 G HN 0.322 nan 8.290 nan 0.000 0.529 179 Y N -0.283 120.204 120.300 0.311 0.000 2.374 179 Y HA 0.665 5.216 4.550 0.002 0.000 0.322 179 Y C 1.464 177.482 175.900 0.197 0.000 1.275 179 Y CA -0.865 57.412 58.100 0.296 0.000 1.307 179 Y CB 0.773 39.393 38.460 0.266 0.000 1.282 179 Y HN 0.105 nan 8.280 nan 0.000 0.509 180 I N 2.126 122.849 120.570 0.254 0.000 2.519 180 I HA 0.106 4.277 4.170 0.002 0.000 0.287 180 I C -0.485 175.781 176.117 0.248 0.000 1.047 180 I CA -0.351 61.031 61.300 0.137 0.000 1.381 180 I CB 0.659 38.640 38.000 -0.032 0.000 1.417 180 I HN 0.368 nan 8.210 nan 0.000 0.540 181 Q N 5.496 125.406 119.800 0.183 0.000 2.337 181 Q HA 0.327 4.668 4.340 0.002 0.000 0.264 181 Q C -1.009 175.094 176.000 0.172 0.000 1.007 181 Q CA -0.609 55.308 55.803 0.190 0.000 0.727 181 Q CB 2.255 31.089 28.738 0.160 0.000 1.256 181 Q HN 0.366 nan 8.270 nan 0.000 0.467 182 V N 2.466 122.490 119.914 0.183 0.000 2.508 182 V HA 0.278 4.399 4.120 0.002 0.000 0.281 182 V C 0.753 177.011 176.094 0.274 0.000 1.041 182 V CA 0.348 62.752 62.300 0.173 0.000 1.016 182 V CB 1.200 33.072 31.823 0.081 0.000 0.984 182 V HN 0.678 nan 8.190 nan 0.000 0.478 183 T N 2.384 117.117 114.554 0.298 0.000 2.807 183 T HA 0.433 4.785 4.350 0.002 0.000 0.277 183 T C -0.460 174.513 174.700 0.456 0.000 1.006 183 T CA -0.183 62.115 62.100 0.331 0.000 1.006 183 T CB 1.143 70.152 68.868 0.236 0.000 1.274 183 T HN 0.901 nan 8.240 nan 0.000 0.569 184 D N 0.182 120.804 120.400 0.371 0.000 3.357 184 D HA -0.167 4.474 4.640 0.002 0.000 0.238 184 D C -0.360 176.189 176.300 0.415 0.000 1.126 184 D CA 0.525 54.700 54.000 0.292 0.000 0.984 184 D CB -1.408 39.471 40.800 0.132 0.000 0.925 184 D HN 0.523 nan 8.370 nan 0.000 0.414 185 F N 0.211 120.256 119.950 0.158 0.000 2.663 185 F HA 0.271 4.799 4.527 0.002 0.000 0.299 185 F C 2.280 178.107 175.800 0.045 0.000 1.143 185 F CA -0.040 58.068 58.000 0.179 0.000 1.387 185 F CB 0.416 39.558 39.000 0.236 0.000 1.019 185 F HN 0.417 nan 8.300 nan 0.000 0.523 186 G N 0.278 109.091 108.800 0.021 0.000 2.507 186 G HA2 -0.290 3.671 3.960 0.002 0.000 0.221 186 G HA3 -0.290 3.671 3.960 0.002 0.000 0.221 186 G C 1.234 176.101 174.900 -0.056 0.000 1.119 186 G CA 0.879 45.921 45.100 -0.097 0.000 0.751 186 G HN 0.506 nan 8.290 nan 0.000 0.574 187 F N 0.802 120.663 119.950 -0.147 0.000 2.682 187 F HA 0.523 5.051 4.527 0.002 0.000 0.308 187 F C 1.609 177.260 175.800 -0.250 0.000 1.093 187 F CA -0.710 57.098 58.000 -0.320 0.000 1.244 187 F CB 0.581 39.384 39.000 -0.329 0.000 1.052 187 F HN 0.136 nan 8.300 nan 0.000 0.573 188 A N 2.293 125.110 122.820 -0.006 0.000 2.540 188 A HA 0.274 4.596 4.320 0.002 0.000 0.239 188 A C 0.089 177.742 177.584 0.115 0.000 1.061 188 A CA 0.469 52.507 52.037 0.002 0.000 0.758 188 A CB 0.279 19.297 19.000 0.030 0.000 0.991 188 A HN 0.397 nan 8.150 nan 0.000 0.502 189 K N 1.597 122.051 120.400 0.090 0.000 2.527 189 K HA 0.326 4.647 4.320 0.002 0.000 0.260 189 K C -0.909 175.740 176.600 0.081 0.000 0.937 189 K CA -0.829 55.530 56.287 0.121 0.000 0.826 189 K CB 1.293 33.837 32.500 0.074 0.000 1.359 189 K HN 0.725 nan 8.250 nan 0.000 0.434 190 R N 2.240 122.803 120.500 0.105 0.000 2.267 190 R HA 0.313 4.654 4.340 0.002 0.000 0.319 190 R C -0.957 175.326 176.300 -0.030 0.000 1.067 190 R CA -0.361 55.745 56.100 0.011 0.000 0.936 190 R CB 0.921 31.194 30.300 -0.045 0.000 1.006 190 R HN 0.282 nan 8.270 nan 0.000 0.452 191 V N 4.530 124.400 119.914 -0.072 0.000 2.524 191 V HA 0.216 4.337 4.120 0.002 0.000 0.297 191 V C 0.626 176.656 176.094 -0.106 0.000 1.035 191 V CA -0.667 61.576 62.300 -0.095 0.000 0.867 191 V CB 2.003 33.744 31.823 -0.136 0.000 1.004 191 V HN 0.723 nan 8.190 nan 0.000 0.426 192 K N 2.323 122.668 120.400 -0.092 0.000 2.334 192 K HA 0.265 4.586 4.320 0.002 0.000 0.195 192 K C 1.512 178.061 176.600 -0.084 0.000 1.045 192 K CA 0.874 57.110 56.287 -0.084 0.000 1.004 192 K CB 0.858 33.316 32.500 -0.069 0.000 0.837 192 K HN 0.818 nan 8.250 nan 0.000 0.510 193 G N 1.432 110.177 108.800 -0.091 0.000 2.472 193 G HA2 0.117 4.078 3.960 0.002 0.000 0.199 193 G HA3 0.117 4.078 3.960 0.002 0.000 0.199 193 G C -0.235 174.573 174.900 -0.154 0.000 1.547 193 G CA -0.218 44.826 45.100 -0.094 0.000 0.701 193 G HN 0.195 nan 8.290 nan 0.000 0.623 194 R N -1.254 119.127 120.500 -0.198 0.000 2.692 194 R HA 0.690 5.031 4.340 0.002 0.000 0.269 194 R C -1.903 174.113 176.300 -0.473 0.000 1.030 194 R CA -0.556 55.314 56.100 -0.382 0.000 0.882 194 R CB 1.365 31.394 30.300 -0.451 0.000 1.250 194 R HN 0.197 nan 8.270 nan 0.000 0.465 195 T N -0.053 114.017 114.554 -0.807 0.000 2.887 195 T HA 0.735 5.086 4.350 0.002 0.000 0.292 195 T C -1.564 172.478 174.700 -1.096 0.000 1.087 195 T CA -0.534 61.143 62.100 -0.705 0.000 1.009 195 T CB 0.956 69.516 68.868 -0.514 0.000 1.203 195 T HN 0.508 nan 8.240 nan 0.000 0.518 199 C N 1.581 120.740 119.300 -0.235 0.000 3.311 199 C HA 1.066 5.527 4.460 0.002 0.000 0.325 199 C C 0.348 175.130 174.990 -0.347 0.000 1.352 199 C CA 0.247 58.983 59.018 -0.469 0.000 1.308 199 C CB 1.012 28.124 27.740 -1.047 0.000 1.619 199 C HN 1.567 nan 8.230 nan 0.000 0.469 200 G N 0.853 109.566 108.800 -0.144 0.000 2.260 200 G HA2 0.461 4.422 3.960 0.002 0.000 0.250 200 G HA3 0.461 4.422 3.960 0.002 0.000 0.250 200 G C -0.964 174.099 174.900 0.271 0.000 1.340 200 G CA 0.101 45.316 45.100 0.192 0.000 1.056 200 G HN 1.332 nan 8.290 nan 0.000 0.471 201 T N 2.606 117.300 114.554 0.233 0.000 2.824 201 T HA 0.600 4.952 4.350 0.002 0.000 0.282 201 T C -1.519 173.362 174.700 0.302 0.000 0.993 201 T CA -0.573 61.668 62.100 0.236 0.000 0.967 201 T CB 2.416 71.391 68.868 0.178 0.000 0.960 201 T HN 0.265 nan 8.240 nan 0.000 0.441 202 P HA -0.234 nan 4.420 nan 0.000 0.219 202 P C 1.183 178.692 177.300 0.348 0.000 1.159 202 P CA 1.441 64.754 63.100 0.355 0.000 0.944 202 P CB 0.228 32.029 31.700 0.167 0.000 0.792 203 E N -2.637 117.758 120.200 0.324 0.000 2.267 203 E HA -0.169 4.182 4.350 0.002 0.000 0.197 203 E C 1.410 178.179 176.600 0.281 0.000 0.998 203 E CA 1.085 57.671 56.400 0.310 0.000 0.830 203 E CB -0.646 29.258 29.700 0.340 0.000 0.751 203 E HN 0.518 nan 8.360 nan 0.000 0.491 204 Y N -0.564 119.923 120.300 0.312 0.000 2.467 204 Y HA 0.229 4.780 4.550 0.002 0.000 0.250 204 Y C 0.227 176.336 175.900 0.347 0.000 1.155 204 Y CA -0.548 57.770 58.100 0.364 0.000 1.249 204 Y CB 0.503 39.139 38.460 0.292 0.000 1.146 204 Y HN -0.127 nan 8.280 nan 0.000 0.524 205 L N 1.144 122.555 121.223 0.312 0.000 2.410 205 L HA 0.273 4.614 4.340 0.002 0.000 0.273 205 L C 0.669 177.377 176.870 -0.271 0.000 1.152 205 L CA -0.552 54.303 54.840 0.026 0.000 0.855 205 L CB 0.477 42.509 42.059 -0.044 0.000 1.129 205 L HN 0.104 nan 8.230 nan 0.000 0.463 206 A N 5.404 127.855 122.820 -0.615 0.000 2.332 206 A HA 0.392 4.713 4.320 0.002 0.000 0.258 206 A C -1.637 175.385 177.584 -0.936 0.000 1.087 206 A CA -1.260 49.974 52.037 -1.340 0.000 0.802 206 A CB 0.205 18.646 19.000 -0.932 0.000 1.042 206 A HN 0.594 nan 8.150 nan 0.000 0.489 207 P HA -0.216 nan 4.420 nan 0.000 0.216 207 P C 1.271 178.323 177.300 -0.413 0.000 1.153 207 P CA 1.733 64.473 63.100 -0.600 0.000 0.858 207 P CB 0.085 31.465 31.700 -0.534 0.000 0.789 208 E N -0.076 119.887 120.200 -0.394 0.000 2.204 208 E HA -0.141 4.210 4.350 0.002 0.000 0.195 208 E C 1.917 178.366 176.600 -0.252 0.000 0.990 208 E CA 1.126 57.374 56.400 -0.254 0.000 0.821 208 E CB -1.077 28.513 29.700 -0.183 0.000 0.750 208 E HN 0.302 nan 8.360 nan 0.000 0.477 209 I N 1.016 121.329 120.570 -0.429 0.000 2.277 209 I HA -0.177 3.994 4.170 0.002 0.000 0.243 209 I C 2.682 178.627 176.117 -0.286 0.000 1.094 209 I CA 0.755 61.787 61.300 -0.446 0.000 1.393 209 I CB -0.236 37.371 38.000 -0.655 0.000 1.078 209 I HN -0.010 nan 8.210 nan 0.000 0.417 210 I N 0.818 121.181 120.570 -0.345 0.000 2.264 210 I HA -0.284 3.887 4.170 0.002 0.000 0.248 210 I C 1.916 177.894 176.117 -0.232 0.000 1.111 210 I CA 1.578 62.666 61.300 -0.355 0.000 1.382 210 I CB -0.176 37.586 38.000 -0.398 0.000 1.060 210 I HN 0.226 nan 8.210 nan 0.000 0.418 211 L N -0.103 121.014 121.223 -0.178 0.000 2.611 211 L HA 0.150 4.491 4.340 0.002 0.000 0.229 211 L C 0.727 177.581 176.870 -0.026 0.000 1.137 211 L CA -0.103 54.676 54.840 -0.100 0.000 0.901 211 L CB -0.147 41.853 42.059 -0.098 0.000 1.098 211 L HN 0.127 nan 8.230 nan 0.000 0.456 212 S N 0.281 115.983 115.700 0.004 0.000 3.614 212 S HA -0.199 4.273 4.470 0.002 0.000 0.360 212 S C 1.214 175.947 174.600 0.221 0.000 1.023 212 S CA 0.747 59.030 58.200 0.139 0.000 1.114 212 S CB -1.057 62.220 63.200 0.128 0.000 0.907 212 S HN 0.527 nan 8.310 nan 0.000 0.470 213 K N 0.823 121.280 120.400 0.094 0.000 2.426 213 K HA 0.308 4.629 4.320 0.002 0.000 0.193 213 K C 1.142 177.663 176.600 -0.132 0.000 1.028 213 K CA 0.517 56.844 56.287 0.067 0.000 1.047 213 K CB 0.216 32.706 32.500 -0.018 0.000 0.821 213 K HN 0.778 nan 8.250 nan 0.000 0.513 214 G N 1.556 110.106 108.800 -0.416 0.000 2.895 214 G HA2 -0.191 3.770 3.960 0.002 0.000 0.686 214 G HA3 -0.191 3.770 3.960 0.002 0.000 0.686 214 G C -0.967 173.600 174.900 -0.555 0.000 1.108 214 G CA -0.583 43.729 45.100 -1.314 0.000 0.761 214 G HN 0.274 nan 8.290 nan 0.000 0.611 215 Y N 0.017 119.937 120.300 -0.633 0.000 2.705 215 Y HA 0.858 5.409 4.550 0.002 0.000 0.332 215 Y C -0.228 175.479 175.900 -0.321 0.000 1.221 215 Y CA -0.888 56.984 58.100 -0.380 0.000 1.059 215 Y CB 0.969 39.251 38.460 -0.297 0.000 1.298 215 Y HN 1.140 nan 8.280 nan 0.000 0.459 216 N N -0.250 118.441 118.700 -0.016 0.000 3.439 216 N HA 0.197 4.938 4.740 0.002 0.000 0.343 216 N C 0.047 175.522 175.510 -0.060 0.000 1.597 216 N CA -0.457 52.529 53.050 -0.106 0.000 0.733 216 N CB 0.499 38.907 38.487 -0.133 0.000 1.973 216 N HN 0.827 nan 8.380 nan 0.000 0.646 217 K N -1.244 119.023 120.400 -0.222 0.000 2.442 217 K HA 0.009 4.331 4.320 0.002 0.000 0.199 217 K C 1.469 177.900 176.600 -0.282 0.000 1.044 217 K CA 1.407 57.406 56.287 -0.479 0.000 0.941 217 K CB -0.479 31.419 32.500 -1.004 0.000 0.759 217 K HN 0.449 nan 8.250 nan 0.000 0.472 218 A N 1.939 124.750 122.820 -0.015 0.000 2.070 218 A HA -0.097 4.224 4.320 0.002 0.000 0.220 218 A C 2.391 180.087 177.584 0.186 0.000 1.159 218 A CA 1.473 53.630 52.037 0.200 0.000 0.656 218 A CB -0.735 18.371 19.000 0.176 0.000 0.800 218 A HN 0.339 nan 8.150 nan 0.000 0.453 219 V N -2.356 117.583 119.914 0.041 0.000 2.626 219 V HA -0.176 3.945 4.120 0.002 0.000 0.252 219 V C 1.674 177.822 176.094 0.089 0.000 1.067 219 V CA 2.294 64.600 62.300 0.010 0.000 1.081 219 V CB -0.725 30.963 31.823 -0.225 0.000 0.686 219 V HN 0.358 nan 8.190 nan 0.000 0.468 220 D N -0.095 120.249 120.400 -0.093 0.000 2.144 220 D HA -0.106 4.536 4.640 0.002 0.000 0.200 220 D C 1.820 178.125 176.300 0.008 0.000 0.978 220 D CA 1.666 55.500 54.000 -0.278 0.000 0.833 220 D CB -0.305 39.895 40.800 -1.001 0.000 0.961 220 D HN 0.720 nan 8.370 nan 0.000 0.470 221 W N 0.532 122.003 121.300 0.285 0.000 2.402 221 W HA -0.096 4.565 4.660 0.002 0.000 0.286 221 W C 2.374 179.110 176.519 0.362 0.000 1.221 221 W CA -0.167 57.401 57.345 0.373 0.000 1.257 221 W CB -0.330 29.317 29.460 0.313 0.000 1.120 221 W HN 0.087 nan 8.180 nan 0.000 0.551 222 W N 1.423 122.944 121.300 0.369 0.000 2.355 222 W HA -0.211 4.450 4.660 0.002 0.000 0.309 222 W C 2.043 178.730 176.519 0.281 0.000 1.206 222 W CA 2.355 59.861 57.345 0.268 0.000 1.284 222 W CB -0.967 28.587 29.460 0.157 0.000 1.145 222 W HN -0.099 nan 8.180 nan 0.000 0.502 223 A N 1.173 124.343 122.820 0.584 0.000 1.940 223 A HA -0.232 4.089 4.320 0.002 0.000 0.219 223 A C 2.009 179.885 177.584 0.487 0.000 1.176 223 A CA 1.889 54.272 52.037 0.576 0.000 0.631 223 A CB -1.172 18.188 19.000 0.599 0.000 0.814 223 A HN 0.370 nan 8.150 nan 0.000 0.446 224 L N 0.105 121.627 121.223 0.499 0.000 2.083 224 L HA -0.013 4.328 4.340 0.002 0.000 0.209 224 L C 2.336 179.378 176.870 0.287 0.000 1.083 224 L CA 2.277 57.389 54.840 0.453 0.000 0.752 224 L CB -1.047 41.373 42.059 0.601 0.000 0.899 224 L HN 0.280 nan 8.230 nan 0.000 0.433 225 G N -1.107 107.796 108.800 0.173 0.000 2.422 225 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 225 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 225 G C 1.499 176.357 174.900 -0.071 0.000 1.146 225 G CA 1.041 46.134 45.100 -0.011 0.000 0.769 225 G HN 0.338 nan 8.290 nan 0.000 0.547 226 V N 0.607 120.437 119.914 -0.140 0.000 2.358 226 V HA -0.112 4.009 4.120 0.002 0.000 0.246 226 V C 2.659 178.739 176.094 -0.024 0.000 1.047 226 V CA 1.556 63.704 62.300 -0.253 0.000 1.035 226 V CB -0.437 31.059 31.823 -0.544 0.000 0.658 226 V HN 0.347 nan 8.190 nan 0.000 0.452 227 L N -0.027 121.355 121.223 0.266 0.000 2.017 227 L HA -0.142 4.199 4.340 0.002 0.000 0.208 227 L C 2.198 179.209 176.870 0.234 0.000 1.073 227 L CA 1.939 57.019 54.840 0.399 0.000 0.745 227 L CB -0.450 41.865 42.059 0.428 0.000 0.894 227 L HN 0.205 nan 8.230 nan 0.000 0.432 228 I N -1.702 118.969 120.570 0.168 0.000 2.163 228 I HA -0.365 3.806 4.170 0.002 0.000 0.243 228 I C 2.394 178.507 176.117 -0.006 0.000 1.085 228 I CA 1.853 63.189 61.300 0.061 0.000 1.347 228 I CB -0.491 37.459 38.000 -0.083 0.000 1.044 228 I HN 0.358 nan 8.210 nan 0.000 0.408 229 Y N 1.564 121.810 120.300 -0.090 0.000 2.128 229 Y HA -0.348 4.203 4.550 0.002 0.000 0.284 229 Y C 2.685 178.562 175.900 -0.039 0.000 1.154 229 Y CA 2.218 60.309 58.100 -0.015 0.000 1.149 229 Y CB -0.119 38.303 38.460 -0.064 0.000 0.976 229 Y HN 0.159 nan 8.280 nan 0.000 0.505 230 E N -0.130 120.207 120.200 0.230 0.000 2.077 230 E HA -0.249 4.102 4.350 0.002 0.000 0.193 230 E C 2.133 178.694 176.600 -0.065 0.000 0.989 230 E CA 1.651 58.110 56.400 0.098 0.000 0.800 230 E CB -0.202 29.598 29.700 0.167 0.000 0.746 230 E HN 0.564 nan 8.360 nan 0.000 0.452 231 M N -0.082 119.498 119.600 -0.034 0.000 2.117 231 M HA -0.125 4.356 4.480 0.002 0.000 0.262 231 M C 2.360 178.557 176.300 -0.172 0.000 1.065 231 M CA 1.554 56.763 55.300 -0.153 0.000 1.114 231 M CB -0.049 32.641 32.600 0.149 0.000 1.361 231 M HN 0.221 nan 8.290 nan 0.000 0.408 232 A N -0.455 122.304 122.820 -0.102 0.000 2.021 232 A HA 0.245 4.566 4.320 0.002 0.000 0.216 232 A C 2.189 179.833 177.584 0.101 0.000 1.163 232 A CA 1.334 53.321 52.037 -0.082 0.000 0.676 232 A CB -0.421 18.318 19.000 -0.435 0.000 0.818 232 A HN 0.458 nan 8.150 nan 0.000 0.453 233 A N -2.267 120.517 122.820 -0.059 0.000 2.014 233 A HA 0.440 4.761 4.320 0.002 0.000 0.210 233 A C 1.875 179.245 177.584 -0.357 0.000 1.188 233 A CA 1.364 53.223 52.037 -0.297 0.000 0.731 233 A CB -0.360 18.025 19.000 -1.025 0.000 0.858 233 A HN 1.715 nan 8.150 nan 0.000 0.464 234 G N -2.414 106.202 108.800 -0.306 0.000 2.195 234 G HA2 -0.201 3.761 3.960 0.002 0.000 0.224 234 G HA3 -0.201 3.761 3.960 0.002 0.000 0.224 234 G C 0.073 174.934 174.900 -0.065 0.000 0.990 234 G CA 0.480 45.466 45.100 -0.189 0.000 0.639 234 G HN 1.530 nan 8.290 nan 0.000 0.514 235 Y N -1.468 118.814 120.300 -0.029 0.000 2.597 235 Y HA 0.810 5.361 4.550 0.002 0.000 0.340 235 Y C -2.856 173.114 175.900 0.118 0.000 1.097 235 Y CA -2.700 55.383 58.100 -0.029 0.000 1.037 235 Y CB 0.876 39.247 38.460 -0.148 0.000 1.305 235 Y HN 0.079 nan 8.280 nan 0.000 0.463 236 P HA 0.151 nan 4.420 nan 0.000 0.274 236 P C -2.228 174.961 177.300 -0.186 0.000 1.237 236 P CA -1.583 61.544 63.100 0.046 0.000 0.793 236 P CB 1.551 33.299 31.700 0.081 0.000 0.977 237 P HA -0.055 nan 4.420 nan 0.000 0.220 237 P C -0.167 176.486 177.300 -1.078 0.000 1.148 237 P CA 1.377 63.494 63.100 -1.638 0.000 0.803 237 P CB 0.043 30.351 31.700 -2.320 0.000 0.782 238 F N 0.190 120.045 119.950 -0.160 0.000 2.430 238 F HA 0.469 4.997 4.527 0.002 0.000 0.362 238 F C -0.126 175.722 175.800 0.079 0.000 1.103 238 F CA -1.214 56.767 58.000 -0.031 0.000 1.045 238 F CB 0.653 39.649 39.000 -0.005 0.000 1.276 238 F HN -0.228 nan 8.300 nan 0.000 0.444 239 F N 2.331 122.319 119.950 0.064 0.000 2.578 239 F HA 0.893 5.421 4.527 0.002 0.000 0.311 239 F C -1.133 174.669 175.800 0.003 0.000 1.094 239 F CA -0.813 57.209 58.000 0.036 0.000 0.923 239 F CB 1.621 40.641 39.000 0.033 0.000 1.230 239 F HN 0.555 nan 8.300 nan 0.000 0.450 240 A N 3.987 126.259 122.820 -0.914 0.000 2.608 240 A HA 0.368 4.689 4.320 0.002 0.000 0.292 240 A C -0.534 176.565 177.584 -0.808 0.000 1.066 240 A CA -0.613 51.079 52.037 -0.574 0.000 0.676 240 A CB 0.959 19.795 19.000 -0.274 0.000 1.277 240 A HN 0.687 nan 8.150 nan 0.000 0.413 241 D N 0.084 120.256 120.400 -0.381 0.000 2.312 241 D HA 0.018 4.659 4.640 0.002 0.000 0.211 241 D C -0.133 176.036 176.300 -0.218 0.000 0.964 241 D CA 1.503 55.353 54.000 -0.250 0.000 0.877 241 D CB 0.322 41.079 40.800 -0.072 0.000 0.924 241 D HN 0.512 nan 8.370 nan 0.000 0.515 242 Q N -0.397 119.264 119.800 -0.232 0.000 2.365 242 Q HA 0.244 4.585 4.340 0.002 0.000 0.269 242 Q C -1.801 174.038 176.000 -0.269 0.000 1.061 242 Q CA -1.702 53.988 55.803 -0.189 0.000 0.816 242 Q CB 2.118 30.781 28.738 -0.124 0.000 1.325 242 Q HN -0.184 nan 8.270 nan 0.000 0.446 243 P HA -0.229 nan 4.420 nan 0.000 0.215 243 P C 0.871 177.784 177.300 -0.645 0.000 1.157 243 P CA 1.350 64.148 63.100 -0.503 0.000 0.874 243 P CB 0.211 31.738 31.700 -0.288 0.000 0.790 244 I N -0.234 120.187 120.570 -0.249 0.000 2.194 244 I HA -0.230 3.941 4.170 0.002 0.000 0.246 244 I C 2.447 178.495 176.117 -0.116 0.000 1.093 244 I CA 1.755 63.012 61.300 -0.072 0.000 1.355 244 I CB -1.745 36.255 38.000 0.001 0.000 1.046 244 I HN 0.016 nan 8.210 nan 0.000 0.413 245 Q N 0.377 120.083 119.800 -0.156 0.000 2.124 245 Q HA -0.072 4.270 4.340 0.002 0.000 0.202 245 Q C 2.265 178.177 176.000 -0.145 0.000 0.977 245 Q CA 1.235 56.964 55.803 -0.123 0.000 0.850 245 Q CB -0.348 28.317 28.738 -0.123 0.000 0.901 245 Q HN 0.514 nan 8.270 nan 0.000 0.429 246 I N -0.701 119.704 120.570 -0.276 0.000 2.142 246 I HA -0.295 3.876 4.170 0.002 0.000 0.240 246 I C 1.550 177.588 176.117 -0.132 0.000 1.078 246 I CA 1.165 62.319 61.300 -0.244 0.000 1.343 246 I CB -0.324 37.428 38.000 -0.413 0.000 1.046 246 I HN 0.203 nan 8.210 nan 0.000 0.405 247 Y N 1.288 121.551 120.300 -0.063 0.000 2.224 247 Y HA -0.204 4.347 4.550 0.002 0.000 0.289 247 Y C 2.525 178.355 175.900 -0.116 0.000 1.146 247 Y CA 0.778 58.819 58.100 -0.097 0.000 1.182 247 Y CB -1.056 37.353 38.460 -0.084 0.000 0.983 247 Y HN 0.268 nan 8.280 nan 0.000 0.524 248 E N 0.257 120.485 120.200 0.048 0.000 2.077 248 E HA -0.200 4.151 4.350 0.002 0.000 0.193 248 E C 2.051 178.631 176.600 -0.033 0.000 0.989 248 E CA 1.270 57.670 56.400 0.001 0.000 0.800 248 E CB -0.184 29.513 29.700 -0.005 0.000 0.746 248 E HN 0.473 nan 8.360 nan 0.000 0.452 249 K N 0.519 120.902 120.400 -0.027 0.000 2.097 249 K HA -0.092 4.229 4.320 0.002 0.000 0.205 249 K C 2.180 178.633 176.600 -0.245 0.000 1.050 249 K CA 0.888 57.171 56.287 -0.007 0.000 0.938 249 K CB -0.071 32.514 32.500 0.141 0.000 0.718 249 K HN 0.114 nan 8.250 nan 0.000 0.442 250 I N 0.624 120.949 120.570 -0.408 0.000 2.179 250 I HA -0.275 3.897 4.170 0.002 0.000 0.242 250 I C 2.156 178.008 176.117 -0.441 0.000 1.088 250 I CA 1.091 61.930 61.300 -0.768 0.000 1.357 250 I CB -0.245 37.523 38.000 -0.387 0.000 1.051 250 I HN -0.073 nan 8.210 nan 0.000 0.409 251 V N 0.928 120.692 119.914 -0.251 0.000 2.490 251 V HA -0.267 3.855 4.120 0.002 0.000 0.250 251 V C 2.623 178.648 176.094 -0.115 0.000 1.061 251 V CA 2.174 64.366 62.300 -0.179 0.000 1.064 251 V CB -0.810 30.941 31.823 -0.119 0.000 0.670 251 V HN 0.615 nan 8.190 nan 0.000 0.461 252 S N 0.085 115.729 115.700 -0.093 0.000 2.387 252 S HA 0.058 4.529 4.470 0.002 0.000 0.226 252 S C 1.970 176.574 174.600 0.006 0.000 1.026 252 S CA 1.334 59.517 58.200 -0.029 0.000 0.972 252 S CB -0.137 63.060 63.200 -0.005 0.000 0.814 252 S HN 1.161 nan 8.310 nan 0.000 0.477 253 G N 1.433 110.224 108.800 -0.016 0.000 2.245 253 G HA2 -0.303 3.659 3.960 0.002 0.000 0.264 253 G HA3 -0.303 3.659 3.960 0.002 0.000 0.264 253 G C 0.065 175.110 174.900 0.241 0.000 0.985 253 G CA 0.419 45.601 45.100 0.136 0.000 0.625 253 G HN 0.618 nan 8.290 nan 0.000 0.536 254 K N 0.690 121.183 120.400 0.155 0.000 2.430 254 K HA 0.368 4.689 4.320 0.002 0.000 0.280 254 K C -0.027 176.630 176.600 0.096 0.000 1.063 254 K CA 0.295 56.640 56.287 0.097 0.000 1.071 254 K CB 1.668 34.199 32.500 0.051 0.000 0.899 254 K HN 0.274 nan 8.250 nan 0.000 0.473 255 V N 2.461 122.327 119.914 -0.080 0.000 2.628 255 V HA 0.704 4.825 4.120 0.002 0.000 0.306 255 V C -0.684 175.075 176.094 -0.558 0.000 1.045 255 V CA -0.516 61.553 62.300 -0.385 0.000 0.905 255 V CB 1.643 33.103 31.823 -0.605 0.000 0.997 255 V HN 0.852 nan 8.190 nan 0.000 0.436 256 R N 4.868 125.047 120.500 -0.536 0.000 2.437 256 R HA 0.777 5.118 4.340 0.002 0.000 0.310 256 R C -1.312 174.694 176.300 -0.491 0.000 0.955 256 R CA -0.393 55.456 56.100 -0.418 0.000 0.851 256 R CB 1.205 31.394 30.300 -0.186 0.000 1.161 256 R HN 0.701 nan 8.270 nan 0.000 0.446 257 F N 2.578 122.434 119.950 -0.157 0.000 2.421 257 F HA 0.553 5.082 4.527 0.002 0.000 0.337 257 F C -1.711 173.725 175.800 -0.606 0.000 1.105 257 F CA -2.617 55.107 58.000 -0.460 0.000 1.049 257 F CB 1.840 40.641 39.000 -0.332 0.000 1.139 257 F HN 0.410 nan 8.300 nan 0.000 0.479 258 P HA 0.041 nan 4.420 nan 0.000 0.268 258 P C 0.632 177.640 177.300 -0.487 0.000 1.208 258 P CA 0.064 62.752 63.100 -0.685 0.000 0.777 258 P CB 0.651 31.692 31.700 -1.098 0.000 0.875 259 S N 0.989 116.553 115.700 -0.225 0.000 2.442 259 S HA -0.228 4.243 4.470 0.002 0.000 0.236 259 S C 1.465 176.047 174.600 -0.029 0.000 1.007 259 S CA 1.445 59.594 58.200 -0.085 0.000 0.965 259 S CB -1.274 61.919 63.200 -0.011 0.000 0.773 259 S HN 0.707 nan 8.310 nan 0.000 0.504 260 H N -0.714 118.376 119.070 0.034 0.000 2.551 260 H HA 0.390 4.947 4.556 0.002 0.000 0.266 260 H C 0.159 175.603 175.328 0.193 0.000 0.977 260 H CA -0.569 55.533 56.048 0.090 0.000 1.163 260 H CB -0.800 29.006 29.762 0.075 0.000 1.381 260 H HN 0.431 nan 8.280 nan 0.000 0.581 261 F N 2.699 122.450 119.950 -0.332 0.000 2.538 261 F HA 0.047 4.576 4.527 0.002 0.000 0.371 261 F C 1.039 176.750 175.800 -0.148 0.000 1.087 261 F CA -0.678 57.170 58.000 -0.253 0.000 1.250 261 F CB 0.618 39.393 39.000 -0.375 0.000 1.110 261 F HN 0.292 nan 8.300 nan 0.000 0.570 262 S N 1.974 117.681 115.700 0.010 0.000 2.584 262 S HA 0.034 4.505 4.470 0.002 0.000 0.270 262 S C 0.997 175.567 174.600 -0.050 0.000 1.346 262 S CA -0.635 57.569 58.200 0.007 0.000 1.018 262 S CB 1.475 64.705 63.200 0.051 0.000 0.899 262 S HN 0.663 nan 8.310 nan 0.000 0.542 263 S N 1.229 116.914 115.700 -0.024 0.000 2.383 263 S HA -0.121 4.350 4.470 0.002 0.000 0.229 263 S C 1.350 175.917 174.600 -0.054 0.000 1.030 263 S CA 1.444 59.615 58.200 -0.047 0.000 1.002 263 S CB -0.607 62.584 63.200 -0.015 0.000 0.829 263 S HN 0.794 nan 8.310 nan 0.000 0.467 264 D N 1.154 121.566 120.400 0.020 0.000 2.117 264 D HA -0.048 4.593 4.640 0.002 0.000 0.198 264 D C 1.915 178.186 176.300 -0.049 0.000 0.982 264 D CA 0.556 54.630 54.000 0.123 0.000 0.828 264 D CB -0.442 40.520 40.800 0.269 0.000 0.967 264 D HN 0.226 nan 8.370 nan 0.000 0.464 265 L N 1.491 122.533 121.223 -0.302 0.000 2.017 265 L HA -0.147 4.194 4.340 0.002 0.000 0.208 265 L C 1.915 178.355 176.870 -0.718 0.000 1.073 265 L CA 1.794 56.104 54.840 -0.885 0.000 0.745 265 L CB -0.392 41.096 42.059 -0.952 0.000 0.894 265 L HN -0.147 nan 8.230 nan 0.000 0.432 266 K N -0.584 119.465 120.400 -0.585 0.000 2.063 266 K HA -0.243 4.078 4.320 0.002 0.000 0.208 266 K C 1.894 178.157 176.600 -0.562 0.000 1.048 266 K CA 1.859 57.631 56.287 -0.857 0.000 0.928 266 K CB -0.347 31.707 32.500 -0.743 0.000 0.713 266 K HN 0.480 nan 8.250 nan 0.000 0.442 267 D N 0.681 120.903 120.400 -0.297 0.000 2.097 267 D HA -0.169 4.472 4.640 0.002 0.000 0.195 267 D C 1.870 178.029 176.300 -0.235 0.000 0.989 267 D CA 0.635 54.554 54.000 -0.136 0.000 0.827 267 D CB 0.073 40.914 40.800 0.067 0.000 0.966 267 D HN 0.001 nan 8.370 nan 0.000 0.456 268 L N 0.351 121.305 121.223 -0.449 0.000 2.012 268 L HA -0.100 4.242 4.340 0.002 0.000 0.210 268 L C 2.009 178.592 176.870 -0.478 0.000 1.073 268 L CA 1.613 55.989 54.840 -0.773 0.000 0.748 268 L CB -0.608 40.875 42.059 -0.960 0.000 0.891 268 L HN 0.215 nan 8.230 nan 0.000 0.431 269 L N -0.865 120.108 121.223 -0.417 0.000 2.083 269 L HA -0.178 4.163 4.340 0.002 0.000 0.209 269 L C 2.740 179.569 176.870 -0.067 0.000 1.083 269 L CA 1.161 55.883 54.840 -0.197 0.000 0.752 269 L CB -0.566 41.460 42.059 -0.056 0.000 0.899 269 L HN 0.265 nan 8.230 nan 0.000 0.433 270 R N 0.132 120.590 120.500 -0.071 0.000 2.148 270 R HA -0.122 4.219 4.340 0.002 0.000 0.227 270 R C 1.756 178.009 176.300 -0.078 0.000 1.103 270 R CA 1.502 57.616 56.100 0.022 0.000 0.983 270 R CB -0.331 29.985 30.300 0.027 0.000 0.874 270 R HN 0.486 nan 8.270 nan 0.000 0.451 271 N N -0.085 118.464 118.700 -0.251 0.000 2.395 271 N HA 0.023 4.764 4.740 0.002 0.000 0.175 271 N C 1.476 176.895 175.510 -0.152 0.000 1.029 271 N CA 0.439 53.269 53.050 -0.368 0.000 0.897 271 N CB 0.241 38.036 38.487 -1.153 0.000 0.991 271 N HN 0.085 nan 8.380 nan 0.000 0.441 272 L N -0.003 121.154 121.223 -0.110 0.000 2.202 272 L HA 0.112 4.453 4.340 0.002 0.000 0.205 272 L C 0.826 177.694 176.870 -0.003 0.000 1.083 272 L CA 0.601 55.468 54.840 0.044 0.000 0.790 272 L CB -0.023 42.066 42.059 0.050 0.000 0.942 272 L HN 0.152 nan 8.230 nan 0.000 0.452 273 L N 0.815 121.945 121.223 -0.155 0.000 2.862 273 L HA 0.088 4.429 4.340 0.002 0.000 0.240 273 L C 0.297 177.190 176.870 0.039 0.000 1.283 273 L CA -0.328 54.264 54.840 -0.415 0.000 1.117 273 L CB -0.377 41.441 42.059 -0.402 0.000 1.444 273 L HN 0.183 nan 8.230 nan 0.000 0.456 274 Q N 0.654 120.585 119.800 0.219 0.000 2.307 274 Q HA 0.076 4.417 4.340 0.002 0.000 0.259 274 Q C 0.993 177.246 176.000 0.422 0.000 0.998 274 Q CA -0.073 55.892 55.803 0.268 0.000 0.923 274 Q CB 1.555 30.408 28.738 0.192 0.000 1.196 274 Q HN 0.265 nan 8.270 nan 0.000 0.416 275 V N 0.746 120.870 119.914 0.351 0.000 2.490 275 V HA -0.058 4.063 4.120 0.002 0.000 0.250 275 V C 0.704 176.856 176.094 0.096 0.000 1.061 275 V CA 1.589 64.016 62.300 0.213 0.000 1.064 275 V CB -0.471 31.416 31.823 0.107 0.000 0.670 275 V HN 0.759 nan 8.190 nan 0.000 0.461 276 D N 1.314 121.781 120.400 0.112 0.000 2.393 276 D HA 0.194 4.835 4.640 0.002 0.000 0.232 276 D C 1.110 177.471 176.300 0.102 0.000 1.192 276 D CA -0.370 53.675 54.000 0.076 0.000 0.882 276 D CB 1.255 42.097 40.800 0.070 0.000 1.038 276 D HN 0.376 nan 8.370 nan 0.000 0.499 277 L N 2.679 123.948 121.223 0.077 0.000 2.261 277 L HA -0.085 4.256 4.340 0.002 0.000 0.216 277 L C 1.853 178.783 176.870 0.100 0.000 1.114 277 L CA 2.057 56.957 54.840 0.100 0.000 0.777 277 L CB -1.878 40.212 42.059 0.051 0.000 0.910 277 L HN 0.394 nan 8.230 nan 0.000 0.440 278 T N -3.840 110.759 114.554 0.074 0.000 3.085 278 T HA 0.028 4.379 4.350 0.002 0.000 0.263 278 T C 1.479 176.231 174.700 0.087 0.000 1.127 278 T CA 0.901 63.041 62.100 0.066 0.000 1.103 278 T CB -0.299 68.596 68.868 0.044 0.000 0.921 278 T HN 0.548 nan 8.240 nan 0.000 0.510 279 K N 0.053 120.520 120.400 0.113 0.000 2.374 279 K HA 0.269 4.590 4.320 0.002 0.000 0.202 279 K C 0.789 177.507 176.600 0.197 0.000 1.040 279 K CA -0.416 55.953 56.287 0.137 0.000 1.085 279 K CB 0.677 33.248 32.500 0.117 0.000 0.873 279 K HN 0.193 nan 8.250 nan 0.000 0.539 280 R N 1.297 121.920 120.500 0.205 0.000 2.389 280 R HA 0.099 4.440 4.340 0.002 0.000 0.295 280 R C -0.669 175.817 176.300 0.309 0.000 1.075 280 R CA -0.434 55.822 56.100 0.261 0.000 1.005 280 R CB 0.293 30.763 30.300 0.284 0.000 0.987 280 R HN -0.191 nan 8.270 nan 0.000 0.452 281 F N 2.651 122.622 119.950 0.035 0.000 2.607 281 F HA 0.119 4.647 4.527 0.002 0.000 0.374 281 F C 1.685 177.338 175.800 -0.245 0.000 1.104 281 F CA 1.641 59.598 58.000 -0.072 0.000 1.296 281 F CB 1.006 39.972 39.000 -0.057 0.000 1.085 281 F HN 0.886 nan 8.300 nan 0.000 0.584 282 G N 2.856 111.423 108.800 -0.388 0.000 2.232 282 G HA2 -0.335 3.626 3.960 0.002 0.000 0.226 282 G HA3 -0.335 3.626 3.960 0.002 0.000 0.226 282 G C 0.783 175.543 174.900 -0.234 0.000 0.996 282 G CA 0.330 44.896 45.100 -0.891 0.000 0.626 282 G HN 0.668 nan 8.290 nan 0.000 0.509 283 N N -0.091 118.586 118.700 -0.038 0.000 2.197 283 N HA 0.406 5.148 4.740 0.002 0.000 0.228 283 N C 0.824 176.342 175.510 0.014 0.000 1.212 283 N CA -0.124 52.962 53.050 0.060 0.000 0.883 283 N CB 0.140 38.709 38.487 0.136 0.000 1.107 283 N HN 0.484 nan 8.380 nan 0.000 0.519 284 L N -0.312 120.884 121.223 -0.045 0.000 2.569 284 L HA 0.432 4.773 4.340 0.002 0.000 0.247 284 L C 2.104 178.936 176.870 -0.064 0.000 1.135 284 L CA -0.412 54.399 54.840 -0.047 0.000 0.812 284 L CB 0.112 42.123 42.059 -0.081 0.000 1.431 284 L HN -0.031 nan 8.230 nan 0.000 0.499 285 K N 0.206 120.573 120.400 -0.055 0.000 2.059 285 K HA -0.212 4.110 4.320 0.002 0.000 0.212 285 K C 1.404 177.961 176.600 -0.071 0.000 1.050 285 K CA 2.495 58.752 56.287 -0.050 0.000 0.927 285 K CB -1.175 31.302 32.500 -0.039 0.000 0.714 285 K HN 0.699 nan 8.250 nan 0.000 0.447 286 N N -0.561 118.072 118.700 -0.111 0.000 2.461 286 N HA 0.255 4.996 4.740 0.002 0.000 0.188 286 N C 1.224 176.641 175.510 -0.156 0.000 1.134 286 N CA 0.776 53.747 53.050 -0.131 0.000 0.878 286 N CB 0.328 38.719 38.487 -0.161 0.000 0.972 286 N HN 0.775 nan 8.380 nan 0.000 0.456 287 G N 0.558 109.269 108.800 -0.149 0.000 2.652 287 G HA2 -0.401 3.560 3.960 0.002 0.000 0.318 287 G HA3 -0.401 3.560 3.960 0.002 0.000 0.318 287 G C 1.051 175.790 174.900 -0.269 0.000 1.295 287 G CA 0.484 45.498 45.100 -0.144 0.000 0.999 287 G HN 0.271 nan 8.290 nan 0.000 0.548 288 V N 1.678 121.465 119.914 -0.212 0.000 2.720 288 V HA -0.134 3.987 4.120 0.002 0.000 0.256 288 V C 2.581 178.470 176.094 -0.342 0.000 1.082 288 V CA 2.850 64.950 62.300 -0.333 0.000 1.101 288 V CB -0.717 31.044 31.823 -0.103 0.000 0.693 288 V HN 0.636 nan 8.190 nan 0.000 0.479 289 N N 0.700 119.239 118.700 -0.269 0.000 2.223 289 N HA -0.152 4.589 4.740 0.002 0.000 0.185 289 N C 1.443 176.801 175.510 -0.253 0.000 1.016 289 N CA 1.691 54.590 53.050 -0.252 0.000 0.863 289 N CB -0.479 37.898 38.487 -0.182 0.000 0.983 289 N HN 0.544 nan 8.380 nan 0.000 0.429 290 D N 0.636 120.820 120.400 -0.360 0.000 2.178 290 D HA -0.045 4.596 4.640 0.002 0.000 0.201 290 D C 2.007 178.143 176.300 -0.273 0.000 0.980 290 D CA 0.521 54.211 54.000 -0.517 0.000 0.842 290 D CB -0.004 40.140 40.800 -1.095 0.000 0.948 290 D HN 0.352 nan 8.370 nan 0.000 0.472 291 I N 0.420 120.870 120.570 -0.201 0.000 2.339 291 I HA -0.139 4.032 4.170 0.002 0.000 0.245 291 I C 2.165 178.356 176.117 0.123 0.000 1.096 291 I CA 0.645 62.000 61.300 0.092 0.000 1.408 291 I CB -0.014 37.922 38.000 -0.106 0.000 1.092 291 I HN -0.147 nan 8.210 nan 0.000 0.423 292 K N 0.957 121.238 120.400 -0.198 0.000 2.209 292 K HA -0.134 4.187 4.320 0.002 0.000 0.204 292 K C 1.270 177.965 176.600 0.159 0.000 1.048 292 K CA 1.447 57.555 56.287 -0.297 0.000 0.940 292 K CB -0.302 31.717 32.500 -0.802 0.000 0.729 292 K HN 0.447 nan 8.250 nan 0.000 0.451 293 N N -0.181 118.593 118.700 0.124 0.000 2.336 293 N HA -0.054 4.687 4.740 0.002 0.000 0.189 293 N C 0.137 175.813 175.510 0.278 0.000 1.113 293 N CA -0.252 52.903 53.050 0.175 0.000 0.858 293 N CB 0.220 38.739 38.487 0.053 0.000 0.970 293 N HN 0.158 nan 8.380 nan 0.000 0.471 294 H N 1.946 121.227 119.070 0.351 0.000 2.790 294 H HA 0.056 4.613 4.556 0.002 0.000 0.358 294 H C 0.761 176.299 175.328 0.351 0.000 1.103 294 H CA 0.812 57.097 56.048 0.396 0.000 1.426 294 H CB 0.965 31.045 29.762 0.530 0.000 1.424 294 H HN -0.021 nan 8.280 nan 0.000 0.599 295 K N 2.894 123.239 120.400 -0.092 0.000 2.160 295 K HA -0.217 4.104 4.320 0.002 0.000 0.206 295 K C 1.880 178.642 176.600 0.271 0.000 1.047 295 K CA 1.530 57.858 56.287 0.068 0.000 0.930 295 K CB -0.092 32.366 32.500 -0.070 0.000 0.720 295 K HN 0.607 nan 8.250 nan 0.000 0.450 296 W N 0.420 121.920 121.300 0.334 0.000 2.392 296 W HA -0.102 4.559 4.660 0.002 0.000 0.279 296 W C 0.887 177.304 176.519 -0.171 0.000 1.225 296 W CA 1.152 58.491 57.345 -0.010 0.000 1.233 296 W CB -0.070 29.259 29.460 -0.219 0.000 1.122 296 W HN -0.060 nan 8.180 nan 0.000 0.561 297 F N -0.381 119.716 119.950 0.245 0.000 2.664 297 F HA 0.266 4.794 4.527 0.002 0.000 0.303 297 F C 2.168 177.985 175.800 0.027 0.000 1.092 297 F CA 0.311 58.345 58.000 0.057 0.000 1.305 297 F CB -0.709 38.508 39.000 0.362 0.000 1.054 297 F HN -0.101 nan 8.300 nan 0.000 0.565 298 A N 0.329 123.257 122.820 0.180 0.000 1.927 298 A HA -0.302 4.019 4.320 0.002 0.000 0.220 298 A C 2.250 179.855 177.584 0.034 0.000 1.185 298 A CA 2.538 54.643 52.037 0.115 0.000 0.639 298 A CB -1.330 17.707 19.000 0.062 0.000 0.820 298 A HN 0.379 nan 8.150 nan 0.000 0.451 299 T N -3.261 111.260 114.554 -0.055 0.000 3.169 299 T HA 0.189 4.540 4.350 0.002 0.000 0.250 299 T C 0.424 175.038 174.700 -0.144 0.000 1.111 299 T CA 0.614 62.657 62.100 -0.096 0.000 1.010 299 T CB -0.606 68.181 68.868 -0.135 0.000 0.984 299 T HN 0.205 nan 8.240 nan 0.000 0.537 300 T N 3.341 117.787 114.554 -0.179 0.000 2.780 300 T HA 0.253 4.604 4.350 0.002 0.000 0.294 300 T C -0.447 174.002 174.700 -0.417 0.000 0.949 300 T CA -0.441 61.420 62.100 -0.398 0.000 1.074 300 T CB 1.041 69.468 68.868 -0.735 0.000 0.910 300 T HN 0.231 nan 8.240 nan 0.000 0.501 301 D N 2.438 122.655 120.400 -0.305 0.000 2.479 301 D HA 0.155 4.797 4.640 0.002 0.000 0.218 301 D C 0.302 176.531 176.300 -0.118 0.000 1.131 301 D CA -0.877 53.047 54.000 -0.127 0.000 0.916 301 D CB 0.188 40.963 40.800 -0.043 0.000 1.022 301 D HN 0.589 nan 8.370 nan 0.000 0.515 302 W N 2.961 124.294 121.300 0.055 0.000 2.350 302 W HA -0.081 4.580 4.660 0.001 0.000 0.289 302 W C 2.050 178.627 176.519 0.096 0.000 1.215 302 W CA 0.126 57.509 57.345 0.063 0.000 1.236 302 W CB -0.257 29.219 29.460 0.027 0.000 1.130 302 W HN 0.420 nan 8.180 nan 0.000 0.541 303 I N 0.003 120.729 120.570 0.260 0.000 2.202 303 I HA -0.258 3.914 4.170 0.002 0.000 0.242 303 I C 2.604 178.833 176.117 0.188 0.000 1.091 303 I CA 1.333 62.749 61.300 0.193 0.000 1.368 303 I CB -0.975 37.097 38.000 0.120 0.000 1.058 303 I HN -0.046 nan 8.210 nan 0.000 0.410 304 A N 0.988 123.888 122.820 0.134 0.000 1.972 304 A HA -0.154 4.167 4.320 0.002 0.000 0.219 304 A C 2.254 179.940 177.584 0.171 0.000 1.169 304 A CA 1.265 53.373 52.037 0.117 0.000 0.635 304 A CB -0.522 18.526 19.000 0.078 0.000 0.810 304 A HN 0.300 nan 8.150 nan 0.000 0.446 305 I N -1.697 118.990 120.570 0.194 0.000 2.163 305 I HA -0.204 3.967 4.170 0.002 0.000 0.240 305 I C 2.394 178.735 176.117 0.373 0.000 1.081 305 I CA 1.615 63.074 61.300 0.264 0.000 1.353 305 I CB -1.487 36.597 38.000 0.140 0.000 1.054 305 I HN 0.585 nan 8.210 nan 0.000 0.407 306 Y N 2.206 122.650 120.300 0.240 0.000 2.165 306 Y HA -0.257 4.294 4.550 0.002 0.000 0.286 306 Y C 2.516 178.358 175.900 -0.097 0.000 1.155 306 Y CA 1.773 59.941 58.100 0.113 0.000 1.164 306 Y CB -0.226 38.235 38.460 0.002 0.000 0.978 306 Y HN 0.274 nan 8.280 nan 0.000 0.513 307 Q N 0.321 120.105 119.800 -0.027 0.000 2.444 307 Q HA 0.026 4.367 4.340 0.002 0.000 0.206 307 Q C -0.037 175.828 176.000 -0.224 0.000 0.948 307 Q CA 0.491 56.199 55.803 -0.159 0.000 0.946 307 Q CB 0.088 28.835 28.738 0.014 0.000 1.027 307 Q HN 0.448 nan 8.270 nan 0.000 0.513 308 R N -0.038 120.344 120.500 -0.195 0.000 3.422 308 R HA -0.212 4.129 4.340 0.002 0.000 0.267 308 R C 0.286 176.523 176.300 -0.106 0.000 1.074 308 R CA 0.669 56.530 56.100 -0.399 0.000 0.718 308 R CB -1.445 28.366 30.300 -0.815 0.000 1.157 308 R HN 0.214 nan 8.270 nan 0.000 0.440 309 K N -0.136 120.303 120.400 0.065 0.000 2.354 309 K HA 0.131 4.452 4.320 0.002 0.000 0.194 309 K C 0.554 177.238 176.600 0.140 0.000 1.038 309 K CA 0.193 56.526 56.287 0.076 0.000 1.052 309 K CB 0.798 33.322 32.500 0.040 0.000 0.861 309 K HN -0.027 nan 8.250 nan 0.000 0.535 310 V N 2.690 122.755 119.914 0.250 0.000 2.715 310 V HA -0.020 4.101 4.120 0.002 0.000 0.299 310 V C 0.482 176.655 176.094 0.132 0.000 1.054 310 V CA -0.283 62.127 62.300 0.183 0.000 1.077 310 V CB 1.024 32.993 31.823 0.243 0.000 0.972 310 V HN 0.228 nan 8.190 nan 0.000 0.484 311 E N 3.018 123.186 120.200 -0.053 0.000 2.324 311 E HA 0.393 4.744 4.350 0.002 0.000 0.271 311 E C 0.097 176.436 176.600 -0.436 0.000 1.028 311 E CA -0.518 55.789 56.400 -0.154 0.000 0.890 311 E CB 0.878 30.481 29.700 -0.162 0.000 1.004 311 E HN 0.863 nan 8.360 nan 0.000 0.431 312 A N 6.329 128.858 122.820 -0.486 0.000 2.488 312 A HA 0.165 4.486 4.320 0.002 0.000 0.249 312 A C -1.384 175.736 177.584 -0.773 0.000 1.083 312 A CA -1.071 50.400 52.037 -0.944 0.000 0.768 312 A CB 0.219 18.909 19.000 -0.517 0.000 1.017 312 A HN 0.699 nan 8.150 nan 0.000 0.496 313 P HA -0.017 nan 4.420 nan 0.000 0.226 313 P C -0.135 176.831 177.300 -0.556 0.000 1.153 313 P CA 1.073 63.721 63.100 -0.752 0.000 0.777 313 P CB 0.041 31.166 31.700 -0.959 0.000 0.794 314 F N 0.120 119.665 119.950 -0.676 0.000 2.588 314 F HA 0.543 5.071 4.527 0.002 0.000 0.314 314 F C -1.612 174.034 175.800 -0.257 0.000 1.134 314 F CA -1.138 56.603 58.000 -0.431 0.000 0.961 314 F CB 1.546 40.287 39.000 -0.432 0.000 1.239 314 F HN -0.385 nan 8.300 nan 0.000 0.448 315 I N 6.866 126.788 120.570 -1.081 0.000 2.478 315 I HA 0.360 4.532 4.170 0.002 0.000 0.287 315 I C -2.372 173.101 176.117 -1.072 0.000 1.042 315 I CA -2.023 58.806 61.300 -0.784 0.000 1.067 315 I CB 2.117 39.912 38.000 -0.341 0.000 1.233 315 I HN 0.427 nan 8.210 nan 0.000 0.431 316 P HA 0.150 nan 4.420 nan 0.000 0.270 316 P C -0.220 176.531 177.300 -0.914 0.000 1.223 316 P CA -0.222 62.405 63.100 -0.787 0.000 0.785 316 P CB 0.440 31.810 31.700 -0.550 0.000 0.923 317 K N 1.796 121.786 120.400 -0.684 0.000 2.270 317 K HA 0.478 4.799 4.320 0.002 0.000 0.276 317 K C -0.637 175.511 176.600 -0.754 0.000 1.023 317 K CA 0.093 56.075 56.287 -0.508 0.000 0.955 317 K CB -0.269 32.099 32.500 -0.220 0.000 0.975 317 K HN 0.413 nan 8.250 nan 0.000 0.471 318 F N 0.023 119.974 119.950 0.002 0.000 2.591 318 F HA 0.547 5.076 4.527 0.002 0.000 0.309 318 F C 1.222 177.036 175.800 0.024 0.000 1.098 318 F CA -0.638 57.376 58.000 0.023 0.000 0.937 318 F CB 2.335 41.342 39.000 0.011 0.000 1.250 318 F HN 0.647 nan 8.300 nan 0.000 0.447 319 K N 1.280 121.823 120.400 0.237 0.000 2.240 319 K HA 0.770 5.091 4.320 0.002 0.000 0.202 319 K C 0.796 177.471 176.600 0.125 0.000 1.053 319 K CA 0.835 57.207 56.287 0.141 0.000 0.973 319 K CB -0.148 32.418 32.500 0.109 0.000 0.924 319 K HN 1.193 nan 8.250 nan 0.000 0.477 320 G N -0.825 108.056 108.800 0.134 0.000 2.321 320 G HA2 0.441 4.403 3.960 0.002 0.000 0.296 320 G HA3 0.441 4.403 3.960 0.002 0.000 0.296 320 G C -3.097 171.840 174.900 0.062 0.000 1.287 320 G CA -0.332 44.817 45.100 0.082 0.000 0.846 320 G HN 0.105 nan 8.290 nan 0.000 0.508 321 P HA 0.381 nan 4.420 nan 0.000 0.264 321 P C 0.968 178.111 177.300 -0.262 0.000 1.193 321 P CA 1.963 65.044 63.100 -0.031 0.000 0.763 321 P CB 0.968 32.748 31.700 0.133 0.000 0.810 322 G N 2.053 110.512 108.800 -0.569 0.000 2.217 322 G HA2 -0.229 3.732 3.960 0.002 0.000 0.246 322 G HA3 -0.229 3.732 3.960 0.002 0.000 0.246 322 G C 0.200 175.030 174.900 -0.115 0.000 0.990 322 G CA 0.007 44.746 45.100 -0.601 0.000 0.627 322 G HN 0.680 nan 8.290 nan 0.000 0.522 323 D N 1.490 121.932 120.400 0.070 0.000 2.434 323 D HA 0.428 5.069 4.640 0.002 0.000 0.252 323 D C 1.539 178.033 176.300 0.324 0.000 1.185 323 D CA 1.128 55.243 54.000 0.191 0.000 0.886 323 D CB 0.739 41.690 40.800 0.251 0.000 1.148 323 D HN 0.474 nan 8.370 nan 0.000 0.483 324 T N -0.572 114.147 114.554 0.275 0.000 3.200 324 T HA 0.072 4.424 4.350 0.002 0.000 0.284 324 T C 1.504 176.435 174.700 0.385 0.000 1.009 324 T CA 0.182 62.518 62.100 0.394 0.000 0.907 324 T CB -0.387 68.614 68.868 0.221 0.000 1.120 324 T HN 0.249 nan 8.240 nan 0.000 0.534 325 S N 2.091 117.954 115.700 0.271 0.000 2.440 325 S HA -0.143 4.328 4.470 0.002 0.000 0.238 325 S C 1.433 176.128 174.600 0.159 0.000 1.010 325 S CA 1.111 59.420 58.200 0.182 0.000 0.972 325 S CB -0.786 62.484 63.200 0.117 0.000 0.774 325 S HN 0.610 nan 8.310 nan 0.000 0.501 326 N N 0.086 118.900 118.700 0.190 0.000 2.461 326 N HA 0.304 5.045 4.740 0.002 0.000 0.188 326 N C -0.707 174.709 175.510 -0.157 0.000 1.134 326 N CA 0.197 53.244 53.050 -0.004 0.000 0.878 326 N CB 0.051 38.509 38.487 -0.049 0.000 0.972 326 N HN 0.378 nan 8.380 nan 0.000 0.456 327 F N 0.330 120.375 119.950 0.158 0.000 2.492 327 F HA 0.337 4.865 4.527 0.002 0.000 0.327 327 F C 0.531 176.427 175.800 0.161 0.000 1.079 327 F CA -1.318 56.798 58.000 0.192 0.000 0.967 327 F CB 0.958 40.112 39.000 0.257 0.000 1.169 327 F HN -0.165 nan 8.300 nan 0.000 0.472 328 D N 0.797 121.400 120.400 0.339 0.000 2.360 328 D HA 0.110 4.751 4.640 0.002 0.000 0.242 328 D C -0.600 175.752 176.300 0.086 0.000 1.184 328 D CA 0.032 54.098 54.000 0.111 0.000 0.930 328 D CB 0.549 41.308 40.800 -0.068 0.000 1.161 328 D HN 0.330 nan 8.370 nan 0.000 0.447 329 D N -0.142 120.218 120.400 -0.068 0.000 2.304 329 D HA 0.278 4.919 4.640 0.002 0.000 0.247 329 D C -0.502 175.651 176.300 -0.245 0.000 1.089 329 D CA 0.201 54.190 54.000 -0.019 0.000 0.910 329 D CB 0.503 41.302 40.800 -0.002 0.000 1.199 329 D HN 0.214 nan 8.370 nan 0.000 0.426 330 Y N -0.724 119.613 120.300 0.062 0.000 2.553 330 Y HA 0.403 4.954 4.550 0.002 0.000 0.347 330 Y C 0.844 176.767 175.900 0.038 0.000 1.019 330 Y CA -1.027 57.103 58.100 0.049 0.000 1.032 330 Y CB 0.982 39.470 38.460 0.047 0.000 1.284 330 Y HN 0.326 nan 8.280 nan 0.000 0.466 331 E N 2.041 122.349 120.200 0.180 0.000 2.351 331 E HA 0.206 4.557 4.350 0.002 0.000 0.266 331 E C -0.335 176.331 176.600 0.110 0.000 1.031 331 E CA -0.451 56.016 56.400 0.111 0.000 0.911 331 E CB 0.131 29.882 29.700 0.085 0.000 0.986 331 E HN 0.451 nan 8.360 nan 0.000 0.446 332 E N 0.701 120.951 120.200 0.083 0.000 2.342 332 E HA 0.632 4.984 4.350 0.002 0.000 0.257 332 E C 0.229 176.860 176.600 0.051 0.000 1.150 332 E CA 0.419 56.859 56.400 0.067 0.000 0.926 332 E CB 1.288 31.023 29.700 0.058 0.000 1.074 332 E HN 0.890 nan 8.360 nan 0.000 0.449 333 E N -0.731 119.495 120.200 0.043 0.000 2.400 333 E HA 0.493 4.844 4.350 0.002 0.000 0.285 333 E C -0.407 176.214 176.600 0.035 0.000 1.005 333 E CA -0.267 56.155 56.400 0.037 0.000 0.816 333 E CB -0.047 29.674 29.700 0.034 0.000 1.220 333 E HN 0.534 nan 8.360 nan 0.000 0.426 334 E N 1.005 121.225 120.200 0.033 0.000 2.398 334 E HA 0.569 4.921 4.350 0.002 0.000 0.263 334 E C 0.219 176.843 176.600 0.040 0.000 1.046 334 E CA 0.010 56.431 56.400 0.035 0.000 0.908 334 E CB 0.205 29.923 29.700 0.030 0.000 0.963 334 E HN 0.709 nan 8.360 nan 0.000 0.431 335 I N 2.552 123.153 120.570 0.051 0.000 2.322 335 I HA 0.240 4.411 4.170 0.002 0.000 0.292 335 I C 0.834 176.989 176.117 0.062 0.000 1.060 335 I CA -0.222 61.118 61.300 0.067 0.000 1.309 335 I CB 0.783 38.849 38.000 0.110 0.000 1.415 335 I HN 0.500 nan 8.210 nan 0.000 0.492 336 R N 6.343 126.873 120.500 0.048 0.000 2.346 336 R HA 0.653 4.995 4.340 0.002 0.000 0.311 336 R C -1.014 175.314 176.300 0.047 0.000 0.983 336 R CA -0.392 55.733 56.100 0.041 0.000 0.880 336 R CB 1.505 31.822 30.300 0.028 0.000 1.100 336 R HN 0.437 nan 8.270 nan 0.000 0.453 340 N N 2.902 121.611 118.700 0.015 0.000 2.321 340 N HA 0.344 5.085 4.740 0.002 0.000 0.299 340 N C -0.896 174.624 175.510 0.017 0.000 1.048 340 N CA -0.493 52.566 53.050 0.015 0.000 0.836 340 N CB 1.784 40.278 38.487 0.013 0.000 1.269 340 N HN 0.237 nan 8.380 nan 0.000 0.486 341 E N 1.958 122.171 120.200 0.020 0.000 2.366 341 E HA 0.002 4.353 4.350 0.002 0.000 0.266 341 E C -0.700 175.914 176.600 0.023 0.000 1.015 341 E CA -0.067 56.347 56.400 0.024 0.000 0.906 341 E CB 0.400 30.119 29.700 0.032 0.000 0.979 341 E HN 0.200 nan 8.360 nan 0.000 0.443 342 K N 3.355 123.766 120.400 0.018 0.000 2.206 342 K HA 0.214 4.535 4.320 0.002 0.000 0.264 342 K C -0.142 176.494 176.600 0.060 0.000 0.967 342 K CA -0.617 55.684 56.287 0.023 0.000 0.844 342 K CB 1.322 33.821 32.500 -0.001 0.000 1.099 342 K HN 0.739 nan 8.250 nan 0.000 0.441 343 C N 2.119 121.469 119.300 0.083 0.000 4.114 343 C HA -0.147 4.314 4.460 0.002 0.000 0.300 343 C C 1.965 177.070 174.990 0.191 0.000 1.423 343 C CA 0.593 59.697 59.018 0.143 0.000 2.034 343 C CB -2.481 25.426 27.740 0.277 0.000 1.299 343 C HN 1.077 nan 8.230 nan 0.000 0.727 344 G N 0.885 109.752 108.800 0.112 0.000 2.459 344 G HA2 -0.050 3.911 3.960 0.002 0.000 0.217 344 G HA3 -0.050 3.911 3.960 0.002 0.000 0.217 344 G C 1.628 176.580 174.900 0.087 0.000 1.183 344 G CA 2.329 47.495 45.100 0.110 0.000 0.776 344 G HN 1.046 nan 8.290 nan 0.000 0.552 345 K N 0.619 121.038 120.400 0.032 0.000 2.059 345 K HA -0.159 4.163 4.320 0.002 0.000 0.212 345 K C 2.251 178.810 176.600 -0.069 0.000 1.050 345 K CA 2.250 58.531 56.287 -0.010 0.000 0.927 345 K CB -0.824 31.662 32.500 -0.024 0.000 0.714 345 K HN 0.456 nan 8.250 nan 0.000 0.447 346 E N -1.129 118.974 120.200 -0.162 0.000 2.338 346 E HA 0.055 4.406 4.350 0.002 0.000 0.197 346 E C 0.711 176.934 176.600 -0.628 0.000 1.007 346 E CA 0.869 57.009 56.400 -0.435 0.000 0.849 346 E CB -0.049 29.254 29.700 -0.662 0.000 0.774 346 E HN 0.697 nan 8.360 nan 0.000 0.506 347 F N -0.612 119.331 119.950 -0.012 0.000 2.764 347 F HA 0.157 4.685 4.527 0.002 0.000 0.310 347 F C 1.715 177.554 175.800 0.064 0.000 1.124 347 F CA -0.021 57.986 58.000 0.012 0.000 1.252 347 F CB -0.162 38.800 39.000 -0.064 0.000 1.010 347 F HN -0.053 nan 8.300 nan 0.000 0.518 348 T N -2.388 112.251 114.554 0.141 0.000 2.699 348 T HA -0.265 4.086 4.350 0.002 0.000 0.268 348 T C 1.659 176.435 174.700 0.126 0.000 1.036 348 T CA 1.875 64.046 62.100 0.119 0.000 1.147 348 T CB -0.311 68.591 68.868 0.057 0.000 0.862 348 T HN 0.390 nan 8.240 nan 0.000 0.446 349 E N 0.131 120.393 120.200 0.103 0.000 2.265 349 E HA 0.095 4.447 4.350 0.002 0.000 0.196 349 E C 0.652 177.304 176.600 0.086 0.000 0.996 349 E CA 0.136 56.572 56.400 0.059 0.000 0.832 349 E CB -0.181 29.526 29.700 0.011 0.000 0.756 349 E HN 0.616 nan 8.360 nan 0.000 0.491 350 F N 0.000 119.984 119.950 0.057 0.000 2.286 350 F HA 0.000 4.528 4.527 0.002 0.000 0.279 350 F CA 0.000 58.033 58.000 0.054 0.000 1.383 350 F CB 0.000 39.055 39.000 0.092 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574