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 1n3l_1_A DATA FIRST_RESID 4 DATA SEQUENCE APSPEEKLHL ITRNLQEVLG EEKLKEILKE RELKIYWGTA TTGKPHVAYF DATA SEQUENCE VPMSKIADFL KAGCEVTILF ADLHAYLDNM KAPWELLELR VSYYENVIKA DATA SEQUENCE MLESIGVPLE KLKFIKGTDY QLSKEYTLDV YRLSSVVTQH DSKKAGAEVV DATA SEQUENCE KQVEHPLLSG LLYPGLQALD EEYLKVDAQF GGIDQRKIFT FAEKYLPALG DATA SEQUENCE YSKRVHLMNP MVPGLTGSXX XXXXXESKID LLDRKEDVKK KLKKAFCEPG DATA SEQUENCE NVENNGVLSF IKHVLFPLKS EFVILRDEKW GGNKTYTAYV DLEKDFAAEV DATA SEQUENCE VHPGDLKNSV EVALNKLLDP IREKFNTPAL KKLASAAYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.009 0.000 1.274 4 A CA 0.000 52.042 52.037 0.008 0.000 0.836 4 A CB 0.000 19.005 19.000 0.008 0.000 0.831 5 P HA 0.565 nan 4.420 nan 0.000 0.278 5 P C 0.281 177.589 177.300 0.014 0.000 1.238 5 P CA -0.007 63.103 63.100 0.016 0.000 0.794 5 P CB 1.197 32.911 31.700 0.024 0.000 0.955 6 S N 1.894 117.602 115.700 0.014 0.000 2.608 6 S HA 0.173 4.644 4.470 0.001 0.000 0.261 6 S C -1.618 172.991 174.600 0.015 0.000 1.314 6 S CA -0.809 57.398 58.200 0.012 0.000 0.992 6 S CB 0.047 63.252 63.200 0.009 0.000 0.935 6 S HN 0.226 nan 8.310 nan 0.000 0.564 7 P HA -0.057 nan 4.420 nan 0.000 0.216 7 P C 0.984 178.297 177.300 0.021 0.000 1.150 7 P CA 1.236 64.344 63.100 0.012 0.000 0.837 7 P CB -0.022 31.682 31.700 0.006 0.000 0.786 8 E N -0.236 119.977 120.200 0.023 0.000 2.072 8 E HA -0.162 4.189 4.350 0.001 0.000 0.191 8 E C 1.932 178.566 176.600 0.057 0.000 0.985 8 E CA 1.139 57.558 56.400 0.032 0.000 0.801 8 E CB -0.725 28.985 29.700 0.018 0.000 0.750 8 E HN 0.403 nan 8.360 nan 0.000 0.452 9 E N 0.727 120.956 120.200 0.048 0.000 2.077 9 E HA -0.155 4.196 4.350 0.001 0.000 0.193 9 E C 1.898 178.553 176.600 0.092 0.000 0.989 9 E CA 1.017 57.461 56.400 0.073 0.000 0.800 9 E CB -0.055 29.673 29.700 0.046 0.000 0.746 9 E HN 0.156 nan 8.360 nan 0.000 0.452 10 K N 0.536 120.970 120.400 0.056 0.000 2.057 10 K HA -0.169 4.152 4.320 0.001 0.000 0.207 10 K C 2.247 178.875 176.600 0.048 0.000 1.049 10 K CA 0.914 57.229 56.287 0.045 0.000 0.931 10 K CB -0.219 32.295 32.500 0.024 0.000 0.714 10 K HN 0.040 nan 8.250 nan 0.000 0.440 11 L N 0.798 122.052 121.223 0.051 0.000 2.046 11 L HA -0.209 4.132 4.340 0.001 0.000 0.208 11 L C 2.384 179.293 176.870 0.064 0.000 1.077 11 L CA 1.936 56.803 54.840 0.046 0.000 0.747 11 L CB -0.570 41.515 42.059 0.044 0.000 0.896 11 L HN 0.234 nan 8.230 nan 0.000 0.432 12 H N -1.009 118.066 119.070 0.010 0.000 2.353 12 H HA -0.141 4.416 4.556 0.001 0.000 0.300 12 H C 2.128 177.460 175.328 0.006 0.000 1.090 12 H CA 2.204 58.256 56.048 0.006 0.000 1.327 12 H CB -0.194 29.569 29.762 0.002 0.000 1.383 12 H HN 0.375 nan 8.280 nan 0.000 0.508 13 L N -0.274 120.904 121.223 -0.074 0.000 2.056 13 L HA -0.136 4.205 4.340 0.001 0.000 0.207 13 L C 2.341 179.157 176.870 -0.090 0.000 1.078 13 L CA 1.272 56.038 54.840 -0.124 0.000 0.749 13 L CB -0.264 41.791 42.059 -0.007 0.000 0.901 13 L HN 0.381 nan 8.230 nan 0.000 0.433 14 I N -0.519 120.059 120.570 0.014 0.000 2.226 14 I HA -0.276 3.895 4.170 0.001 0.000 0.245 14 I C 2.263 178.442 176.117 0.103 0.000 1.100 14 I CA 1.963 63.349 61.300 0.142 0.000 1.374 14 I CB -0.293 37.743 38.000 0.060 0.000 1.057 14 I HN 0.395 nan 8.210 nan 0.000 0.413 15 T N -1.413 113.134 114.554 -0.012 0.000 3.069 15 T HA 0.126 4.477 4.350 0.001 0.000 0.252 15 T C 0.871 175.526 174.700 -0.075 0.000 1.053 15 T CA -0.638 61.460 62.100 -0.004 0.000 0.964 15 T CB -0.230 68.646 68.868 0.013 0.000 1.005 15 T HN 0.294 nan 8.240 nan 0.000 0.532 16 R N 1.523 121.889 120.500 -0.222 0.000 2.623 16 R HA 0.214 4.555 4.340 0.001 0.000 0.271 16 R C 0.076 176.280 176.300 -0.160 0.000 1.043 16 R CA -0.052 55.887 56.100 -0.269 0.000 1.083 16 R CB -0.159 29.853 30.300 -0.479 0.000 0.974 16 R HN 0.013 nan 8.270 nan 0.000 0.436 17 N N -0.454 118.164 118.700 -0.135 0.000 2.900 17 N HA -0.179 4.562 4.740 0.001 0.000 0.240 17 N C -0.404 175.136 175.510 0.049 0.000 0.953 17 N CA 1.463 54.447 53.050 -0.109 0.000 0.950 17 N CB -1.033 37.334 38.487 -0.201 0.000 1.102 17 N HN 0.599 nan 8.380 nan 0.000 0.593 18 L N 1.123 122.379 121.223 0.054 0.000 2.467 18 L HA 0.039 4.380 4.340 0.001 0.000 0.270 18 L C 2.080 179.009 176.870 0.099 0.000 1.205 18 L CA 0.307 55.221 54.840 0.122 0.000 0.828 18 L CB 0.395 42.539 42.059 0.142 0.000 1.101 18 L HN 0.186 nan 8.230 nan 0.000 0.479 19 Q N 0.968 120.832 119.800 0.107 0.000 2.137 19 Q HA 0.001 4.342 4.340 0.001 0.000 0.198 19 Q C 0.160 176.207 176.000 0.077 0.000 0.960 19 Q CA 1.096 56.946 55.803 0.078 0.000 0.847 19 Q CB 0.543 29.318 28.738 0.062 0.000 0.915 19 Q HN 0.655 nan 8.270 nan 0.000 0.448 20 E N -0.887 119.373 120.200 0.100 0.000 2.352 20 E HA 0.369 4.720 4.350 0.001 0.000 0.280 20 E C -1.897 174.776 176.600 0.122 0.000 0.930 20 E CA -0.613 55.846 56.400 0.098 0.000 0.765 20 E CB 2.271 32.026 29.700 0.092 0.000 1.219 20 E HN -0.014 nan 8.360 nan 0.000 0.434 21 V N 4.568 124.541 119.914 0.099 0.000 2.448 21 V HA 0.420 4.541 4.120 0.001 0.000 0.295 21 V C -0.297 175.852 176.094 0.091 0.000 1.025 21 V CA -0.653 61.704 62.300 0.095 0.000 0.859 21 V CB 1.348 33.210 31.823 0.065 0.000 0.988 21 V HN 0.594 nan 8.190 nan 0.000 0.431 22 L N 4.174 125.462 121.223 0.110 0.000 2.296 22 L HA 0.745 5.086 4.340 0.001 0.000 0.286 22 L C 0.985 177.895 176.870 0.067 0.000 1.023 22 L CA 0.016 54.920 54.840 0.108 0.000 0.812 22 L CB 1.564 43.728 42.059 0.175 0.000 1.223 22 L HN 0.943 nan 8.230 nan 0.000 0.421 23 G N 1.727 110.553 108.800 0.044 0.000 2.141 23 G HA2 -0.226 3.735 3.960 0.001 0.000 0.195 23 G HA3 -0.226 3.735 3.960 0.001 0.000 0.195 23 G C 0.668 175.568 174.900 0.000 0.000 1.012 23 G CA 0.273 45.381 45.100 0.013 0.000 0.696 23 G HN 0.783 nan 8.290 nan 0.000 0.508 24 E N -0.054 120.153 120.200 0.011 0.000 2.130 24 E HA -0.218 4.132 4.350 0.001 0.000 0.196 24 E C 1.935 178.535 176.600 0.001 0.000 0.998 24 E CA 1.668 58.073 56.400 0.007 0.000 0.806 24 E CB -0.062 29.648 29.700 0.017 0.000 0.738 24 E HN 0.754 nan 8.360 nan 0.000 0.459 25 E N 0.324 120.526 120.200 0.002 0.000 2.051 25 E HA -0.270 4.081 4.350 0.001 0.000 0.192 25 E C 2.051 178.646 176.600 -0.008 0.000 0.991 25 E CA 1.538 57.937 56.400 -0.001 0.000 0.799 25 E CB -0.020 29.681 29.700 0.002 0.000 0.748 25 E HN -0.032 nan 8.360 nan 0.000 0.449 26 K N 0.454 120.846 120.400 -0.013 0.000 2.097 26 K HA -0.122 4.198 4.320 0.001 0.000 0.205 26 K C 2.067 178.649 176.600 -0.031 0.000 1.050 26 K CA 0.809 57.082 56.287 -0.022 0.000 0.938 26 K CB -0.516 31.967 32.500 -0.029 0.000 0.718 26 K HN 0.184 nan 8.250 nan 0.000 0.442 27 L N 1.309 122.511 121.223 -0.034 0.000 2.012 27 L HA -0.163 4.178 4.340 0.001 0.000 0.210 27 L C 1.711 178.564 176.870 -0.028 0.000 1.073 27 L CA 1.952 56.767 54.840 -0.041 0.000 0.748 27 L CB -0.470 41.565 42.059 -0.040 0.000 0.891 27 L HN 0.129 nan 8.230 nan 0.000 0.431 28 K N -0.645 119.746 120.400 -0.016 0.000 2.097 28 K HA -0.162 4.159 4.320 0.001 0.000 0.205 28 K C 1.970 178.563 176.600 -0.011 0.000 1.050 28 K CA 1.639 57.921 56.287 -0.009 0.000 0.938 28 K CB -0.142 32.357 32.500 -0.002 0.000 0.718 28 K HN 0.484 nan 8.250 nan 0.000 0.442 29 E N 0.758 120.950 120.200 -0.013 0.000 2.077 29 E HA -0.173 4.177 4.350 0.001 0.000 0.193 29 E C 2.022 178.612 176.600 -0.017 0.000 0.989 29 E CA 1.046 57.438 56.400 -0.013 0.000 0.800 29 E CB -0.099 29.593 29.700 -0.013 0.000 0.746 29 E HN 0.273 nan 8.360 nan 0.000 0.452 30 I N 0.898 121.454 120.570 -0.024 0.000 2.226 30 I HA -0.267 3.903 4.170 0.001 0.000 0.245 30 I C 2.214 178.317 176.117 -0.023 0.000 1.100 30 I CA 1.012 62.296 61.300 -0.028 0.000 1.374 30 I CB -0.142 37.834 38.000 -0.040 0.000 1.057 30 I HN 0.104 nan 8.210 nan 0.000 0.413 31 L N 0.318 121.529 121.223 -0.022 0.000 2.376 31 L HA -0.139 4.202 4.340 0.001 0.000 0.219 31 L C 2.246 179.111 176.870 -0.009 0.000 1.133 31 L CA 0.942 55.773 54.840 -0.016 0.000 0.816 31 L CB -0.462 41.590 42.059 -0.012 0.000 0.933 31 L HN 0.176 nan 8.230 nan 0.000 0.449 32 K N -0.110 120.284 120.400 -0.009 0.000 2.283 32 K HA -0.113 4.208 4.320 0.001 0.000 0.202 32 K C 1.484 178.080 176.600 -0.007 0.000 1.048 32 K CA 0.996 57.279 56.287 -0.006 0.000 0.948 32 K CB 0.162 32.658 32.500 -0.005 0.000 0.742 32 K HN 0.411 nan 8.250 nan 0.000 0.458 33 E N -0.541 119.653 120.200 -0.010 0.000 2.414 33 E HA 0.059 4.410 4.350 0.001 0.000 0.208 33 E C 0.159 176.752 176.600 -0.011 0.000 0.820 33 E CA 0.007 56.401 56.400 -0.010 0.000 1.143 33 E CB 0.815 30.508 29.700 -0.012 0.000 1.150 33 E HN 0.167 nan 8.360 nan 0.000 0.540 34 R N 0.086 120.577 120.500 -0.014 0.000 2.756 34 R HA 0.323 4.663 4.340 0.001 0.000 0.273 34 R C -1.218 175.072 176.300 -0.018 0.000 1.030 34 R CA -0.881 55.211 56.100 -0.015 0.000 0.887 34 R CB 0.810 31.100 30.300 -0.017 0.000 1.274 34 R HN -0.279 nan 8.270 nan 0.000 0.461 35 E N 1.026 121.215 120.200 -0.018 0.000 2.331 35 E HA 0.153 4.504 4.350 0.001 0.000 0.272 35 E C -0.513 176.067 176.600 -0.034 0.000 1.036 35 E CA -0.707 55.681 56.400 -0.021 0.000 0.864 35 E CB 1.137 30.829 29.700 -0.014 0.000 1.035 35 E HN 0.382 nan 8.360 nan 0.000 0.408 36 L N 2.597 123.791 121.223 -0.049 0.000 2.416 36 L HA 0.075 4.416 4.340 0.001 0.000 0.272 36 L C -0.128 176.697 176.870 -0.076 0.000 1.161 36 L CA 0.440 55.234 54.840 -0.076 0.000 0.845 36 L CB 0.305 42.295 42.059 -0.115 0.000 1.119 36 L HN 0.288 nan 8.230 nan 0.000 0.464 37 K N 6.574 126.930 120.400 -0.074 0.000 2.235 37 K HA 0.613 4.934 4.320 0.001 0.000 0.266 37 K C -1.136 175.423 176.600 -0.069 0.000 0.980 37 K CA -0.250 56.006 56.287 -0.051 0.000 0.849 37 K CB 1.353 33.832 32.500 -0.035 0.000 1.098 37 K HN 0.508 nan 8.250 nan 0.000 0.445 38 I N 2.939 123.479 120.570 -0.050 0.000 2.647 38 I HA 0.365 4.536 4.170 0.001 0.000 0.295 38 I C -0.914 175.279 176.117 0.128 0.000 1.078 38 I CA -1.323 59.938 61.300 -0.064 0.000 1.048 38 I CB 1.552 39.379 38.000 -0.288 0.000 1.239 38 I HN 0.584 nan 8.210 nan 0.000 0.421 39 Y N 3.743 124.073 120.300 0.048 0.000 2.562 39 Y HA 0.749 5.300 4.550 0.001 0.000 0.343 39 Y C -1.737 174.356 175.900 0.321 0.000 1.025 39 Y CA -1.258 56.938 58.100 0.161 0.000 1.082 39 Y CB 1.668 40.193 38.460 0.109 0.000 1.264 39 Y HN 0.648 nan 8.280 nan 0.000 0.478 40 W N 3.551 124.934 121.300 0.138 0.000 2.957 40 W HA 0.740 5.401 4.660 0.001 0.000 0.336 40 W C -1.189 175.401 176.519 0.118 0.000 1.087 40 W CA -1.364 55.996 57.345 0.025 0.000 1.235 40 W CB 2.079 31.697 29.460 0.263 0.000 1.399 40 W HN 0.970 nan 8.180 nan 0.000 0.480 41 G N 2.379 110.880 108.800 -0.498 0.000 2.367 41 G HA2 0.517 4.477 3.960 0.001 0.000 0.314 41 G HA3 0.517 4.477 3.960 0.001 0.000 0.314 41 G C -1.198 173.052 174.900 -1.082 0.000 1.130 41 G CA -0.411 44.402 45.100 -0.478 0.000 0.864 41 G HN 0.438 nan 8.290 nan 0.000 0.486 42 T N -0.111 113.909 114.554 -0.889 0.000 2.876 42 T HA 0.638 4.989 4.350 0.001 0.000 0.289 42 T C 0.445 174.907 174.700 -0.396 0.000 1.014 42 T CA 0.014 61.670 62.100 -0.740 0.000 0.986 42 T CB 1.115 69.497 68.868 -0.811 0.000 1.021 42 T HN 1.000 nan 8.240 nan 0.000 0.458 43 A N 2.424 125.089 122.820 -0.258 0.000 2.406 43 A HA 0.516 4.837 4.320 0.001 0.000 0.243 43 A C 1.186 178.466 177.584 -0.507 0.000 1.082 43 A CA 0.273 52.162 52.037 -0.246 0.000 0.786 43 A CB -0.044 18.860 19.000 -0.160 0.000 1.029 43 A HN 1.073 nan 8.150 nan 0.000 0.495 44 T N -2.567 111.715 114.554 -0.452 0.000 3.331 44 T HA 0.262 4.613 4.350 0.001 0.000 0.282 44 T C 0.810 175.354 174.700 -0.261 0.000 1.010 44 T CA 0.387 62.090 62.100 -0.662 0.000 0.928 44 T CB -0.486 68.203 68.868 -0.298 0.000 1.154 44 T HN 0.832 nan 8.240 nan 0.000 0.516 45 T N -1.171 113.293 114.554 -0.151 0.000 2.980 45 T HA 0.396 4.747 4.350 0.001 0.000 0.239 45 T C 1.718 176.527 174.700 0.183 0.000 1.011 45 T CA 0.582 62.687 62.100 0.008 0.000 1.171 45 T CB -0.941 67.891 68.868 -0.060 0.000 0.873 45 T HN 0.438 nan 8.240 nan 0.000 0.431 46 G N 1.410 110.325 108.800 0.190 0.000 2.418 46 G HA2 0.334 4.295 3.960 0.001 0.000 0.276 46 G HA3 0.334 4.295 3.960 0.001 0.000 0.276 46 G C -0.479 174.582 174.900 0.268 0.000 1.442 46 G CA -0.510 44.713 45.100 0.205 0.000 1.066 46 G HN 0.690 nan 8.290 nan 0.000 0.553 47 K N 0.916 121.307 120.400 -0.015 0.000 2.559 47 K HA 0.422 4.743 4.320 0.001 0.000 0.249 47 K C -2.511 173.962 176.600 -0.211 0.000 0.958 47 K CA -1.649 54.413 56.287 -0.374 0.000 0.901 47 K CB 1.916 33.945 32.500 -0.785 0.000 1.124 47 K HN 0.178 nan 8.250 nan 0.000 0.437 48 P HA 0.127 nan 4.420 nan 0.000 0.271 48 P C -1.119 176.071 177.300 -0.183 0.000 1.216 48 P CA 0.011 62.864 63.100 -0.412 0.000 0.776 48 P CB 0.535 31.729 31.700 -0.844 0.000 0.881 49 H N -1.716 117.296 119.070 -0.097 0.000 2.896 49 H HA 0.450 5.007 4.556 0.001 0.000 0.318 49 H C 1.159 176.545 175.328 0.096 0.000 1.409 49 H CA -1.062 54.976 56.048 -0.017 0.000 1.328 49 H CB -0.042 29.709 29.762 -0.017 0.000 1.940 49 H HN 0.051 nan 8.280 nan 0.000 0.665 50 V N -2.700 117.369 119.914 0.258 0.000 2.913 50 V HA -0.070 4.051 4.120 0.001 0.000 0.260 50 V C 2.193 178.566 176.094 0.466 0.000 1.098 50 V CA 1.504 64.033 62.300 0.381 0.000 1.121 50 V CB -1.596 30.382 31.823 0.258 0.000 0.714 50 V HN 0.880 nan 8.190 nan 0.000 0.487 51 A N -0.614 122.385 122.820 0.299 0.000 2.076 51 A HA -0.223 4.098 4.320 0.001 0.000 0.220 51 A C 2.056 179.767 177.584 0.212 0.000 1.160 51 A CA 1.925 54.120 52.037 0.264 0.000 0.653 51 A CB -0.955 18.137 19.000 0.153 0.000 0.801 51 A HN 0.683 nan 8.150 nan 0.000 0.455 52 Y N -0.946 119.321 120.300 -0.054 0.000 2.403 52 Y HA -0.121 4.430 4.550 0.002 0.000 0.291 52 Y C 1.561 177.415 175.900 -0.077 0.000 1.143 52 Y CA 0.579 58.634 58.100 -0.076 0.000 1.257 52 Y CB -0.509 37.856 38.460 -0.158 0.000 0.984 52 Y HN 0.362 nan 8.280 nan 0.000 0.550 53 F N -1.592 118.418 119.950 0.100 0.000 2.333 53 F HA -0.209 4.319 4.527 0.001 0.000 0.300 53 F C 2.222 177.932 175.800 -0.149 0.000 1.083 53 F CA 0.986 58.968 58.000 -0.029 0.000 1.395 53 F CB -0.735 38.283 39.000 0.030 0.000 1.056 53 F HN -0.151 nan 8.300 nan 0.000 0.529 54 V N 1.419 121.363 119.914 0.050 0.000 2.270 54 V HA -0.194 3.927 4.120 0.001 0.000 0.245 54 V C -0.137 175.884 176.094 -0.122 0.000 1.043 54 V CA 1.974 64.242 62.300 -0.054 0.000 1.014 54 V CB -1.769 30.028 31.823 -0.043 0.000 0.645 54 V HN 0.155 nan 8.190 nan 0.000 0.447 55 P HA -0.151 nan 4.420 nan 0.000 0.219 55 P C 1.782 178.747 177.300 -0.557 0.000 1.150 55 P CA 1.370 64.284 63.100 -0.309 0.000 0.814 55 P CB -0.100 31.304 31.700 -0.495 0.000 0.787 56 M N 0.163 119.454 119.600 -0.517 0.000 2.279 56 M HA -0.062 4.419 4.480 0.001 0.000 0.264 56 M C 2.063 178.175 176.300 -0.314 0.000 1.062 56 M CA 1.507 56.549 55.300 -0.430 0.000 1.099 56 M CB -1.302 31.103 32.600 -0.326 0.000 1.394 56 M HN -0.206 nan 8.290 nan 0.000 0.426 57 S N -0.367 115.185 115.700 -0.247 0.000 2.402 57 S HA -0.085 4.386 4.470 0.001 0.000 0.229 57 S C 1.880 176.220 174.600 -0.433 0.000 1.021 57 S CA 0.881 58.934 58.200 -0.245 0.000 0.974 57 S CB -0.138 62.953 63.200 -0.182 0.000 0.800 57 S HN 0.348 nan 8.310 nan 0.000 0.484 58 K N 1.267 121.287 120.400 -0.633 0.000 2.103 58 K HA 0.149 4.469 4.320 0.001 0.000 0.204 58 K C 1.871 177.512 176.600 -1.600 0.000 1.052 58 K CA 0.552 56.145 56.287 -1.157 0.000 0.945 58 K CB -0.557 31.079 32.500 -1.439 0.000 0.722 58 K HN 0.310 nan 8.250 nan 0.000 0.443 59 I N 1.268 121.200 120.570 -1.064 0.000 2.226 59 I HA -0.207 3.964 4.170 0.001 0.000 0.245 59 I C 2.285 178.155 176.117 -0.412 0.000 1.100 59 I CA 1.164 62.081 61.300 -0.640 0.000 1.374 59 I CB -1.403 36.389 38.000 -0.347 0.000 1.057 59 I HN -0.012 nan 8.210 nan 0.000 0.413 60 A N 0.598 123.206 122.820 -0.354 0.000 1.902 60 A HA -0.214 4.107 4.320 0.001 0.000 0.217 60 A C 2.008 179.465 177.584 -0.212 0.000 1.181 60 A CA 1.895 53.813 52.037 -0.198 0.000 0.623 60 A CB -0.620 18.297 19.000 -0.139 0.000 0.818 60 A HN 0.332 nan 8.150 nan 0.000 0.443 61 D N -0.529 119.661 120.400 -0.351 0.000 2.123 61 D HA -0.138 4.503 4.640 0.001 0.000 0.196 61 D C 1.608 177.841 176.300 -0.112 0.000 0.992 61 D CA 1.176 55.016 54.000 -0.267 0.000 0.833 61 D CB -0.433 40.137 40.800 -0.382 0.000 0.954 61 D HN 0.426 nan 8.370 nan 0.000 0.455 62 F N 0.616 120.463 119.950 -0.172 0.000 2.134 62 F HA -0.042 4.486 4.527 0.002 0.000 0.299 62 F C 2.451 178.204 175.800 -0.078 0.000 1.097 62 F CA 0.354 58.274 58.000 -0.134 0.000 1.264 62 F CB -1.180 37.725 39.000 -0.157 0.000 1.001 62 F HN -0.027 nan 8.300 nan 0.000 0.479 63 L N -0.183 121.101 121.223 0.102 0.000 2.083 63 L HA -0.207 4.134 4.340 0.001 0.000 0.209 63 L C 2.500 179.390 176.870 0.033 0.000 1.083 63 L CA 1.423 56.299 54.840 0.060 0.000 0.752 63 L CB -0.607 41.474 42.059 0.036 0.000 0.899 63 L HN 0.099 nan 8.230 nan 0.000 0.433 64 K N 0.383 120.790 120.400 0.011 0.000 2.211 64 K HA -0.124 4.196 4.320 0.001 0.000 0.203 64 K C 1.946 178.558 176.600 0.020 0.000 1.050 64 K CA 1.093 57.385 56.287 0.007 0.000 0.945 64 K CB 0.001 32.494 32.500 -0.011 0.000 0.732 64 K HN 0.273 nan 8.250 nan 0.000 0.451 65 A N 0.000 122.841 122.820 0.034 0.000 2.167 65 A HA 0.140 4.460 4.320 0.001 0.000 0.214 65 A C 1.377 178.979 177.584 0.030 0.000 1.151 65 A CA 1.031 53.091 52.037 0.038 0.000 0.735 65 A CB -0.348 18.685 19.000 0.055 0.000 0.802 65 A HN 0.549 nan 8.150 nan 0.000 0.467 66 G N -2.322 106.497 108.800 0.031 0.000 2.163 66 G HA2 -0.227 3.734 3.960 0.001 0.000 0.213 66 G HA3 -0.227 3.734 3.960 0.001 0.000 0.213 66 G C 0.231 175.142 174.900 0.019 0.000 0.991 66 G CA -0.126 44.986 45.100 0.021 0.000 0.653 66 G HN 0.594 nan 8.290 nan 0.000 0.518 67 C N 1.149 120.466 119.300 0.029 0.000 2.656 67 C HA 0.492 4.953 4.460 0.001 0.000 0.391 67 C C 0.933 175.938 174.990 0.025 0.000 1.300 67 C CA -0.320 58.704 59.018 0.010 0.000 2.302 67 C CB 0.526 28.262 27.740 -0.007 0.000 2.655 67 C HN 0.543 nan 8.230 nan 0.000 0.656 68 E N 0.664 120.870 120.200 0.010 0.000 2.130 68 E HA 0.410 4.761 4.350 0.001 0.000 0.284 68 E C -1.008 175.623 176.600 0.052 0.000 1.018 68 E CA -0.161 56.255 56.400 0.027 0.000 0.817 68 E CB 0.898 30.606 29.700 0.013 0.000 1.078 68 E HN 0.406 nan 8.360 nan 0.000 0.396 69 V N 3.558 123.530 119.914 0.097 0.000 2.409 69 V HA 0.257 4.378 4.120 0.001 0.000 0.291 69 V C -0.006 176.211 176.094 0.206 0.000 1.020 69 V CA -0.677 61.720 62.300 0.162 0.000 0.848 69 V CB 1.871 33.821 31.823 0.212 0.000 0.990 69 V HN 0.658 nan 8.190 nan 0.000 0.430 70 T N 6.327 121.028 114.554 0.246 0.000 2.794 70 T HA 0.620 4.971 4.350 0.001 0.000 0.280 70 T C -0.181 174.749 174.700 0.384 0.000 0.987 70 T CA -0.150 62.121 62.100 0.285 0.000 0.993 70 T CB 0.933 69.924 68.868 0.205 0.000 0.939 70 T HN 0.389 nan 8.240 nan 0.000 0.449 71 I N 3.893 124.712 120.570 0.415 0.000 2.321 71 I HA 0.322 4.493 4.170 0.001 0.000 0.291 71 I C -0.532 175.628 176.117 0.071 0.000 0.998 71 I CA -0.904 60.553 61.300 0.262 0.000 1.227 71 I CB 1.367 39.502 38.000 0.225 0.000 1.368 71 I HN 0.320 nan 8.210 nan 0.000 0.466 72 L N 8.071 129.279 121.223 -0.025 0.000 2.257 72 L HA 0.448 4.789 4.340 0.001 0.000 0.290 72 L C -1.057 175.636 176.870 -0.295 0.000 1.044 72 L CA 0.240 55.066 54.840 -0.023 0.000 0.810 72 L CB 0.251 42.350 42.059 0.067 0.000 1.193 72 L HN 0.221 nan 8.230 nan 0.000 0.425 73 F N 4.745 124.671 119.950 -0.040 0.000 2.404 73 F HA 0.443 4.970 4.527 0.002 0.000 0.358 73 F C 1.136 176.878 175.800 -0.097 0.000 1.120 73 F CA -0.432 57.501 58.000 -0.112 0.000 1.144 73 F CB 1.121 40.054 39.000 -0.111 0.000 1.133 73 F HN 0.662 nan 8.300 nan 0.000 0.495 74 A N 3.061 125.870 122.820 -0.019 0.000 3.046 74 A HA 0.043 4.364 4.320 0.001 0.000 0.259 74 A C 1.408 178.998 177.584 0.011 0.000 1.843 74 A CA -0.080 51.960 52.037 0.006 0.000 1.451 74 A CB -1.042 18.002 19.000 0.074 0.000 1.025 74 A HN 0.759 nan 8.150 nan 0.000 0.625 75 D N 0.147 120.552 120.400 0.009 0.000 2.224 75 D HA -0.183 4.458 4.640 0.001 0.000 0.205 75 D C 1.453 177.769 176.300 0.026 0.000 0.965 75 D CA 0.649 54.650 54.000 0.002 0.000 0.852 75 D CB -0.265 40.530 40.800 -0.008 0.000 0.947 75 D HN 0.412 nan 8.370 nan 0.000 0.494 76 L N 0.727 121.958 121.223 0.013 0.000 2.027 76 L HA -0.119 4.222 4.340 0.001 0.000 0.206 76 L C 2.471 179.424 176.870 0.138 0.000 1.074 76 L CA 1.800 56.672 54.840 0.052 0.000 0.745 76 L CB -1.156 40.876 42.059 -0.044 0.000 0.898 76 L HN 0.087 nan 8.230 nan 0.000 0.433 77 H N 0.016 119.083 119.070 -0.004 0.000 2.353 77 H HA -0.066 4.490 4.556 0.002 0.000 0.300 77 H C 1.970 177.308 175.328 0.018 0.000 1.090 77 H CA 1.677 57.735 56.048 0.017 0.000 1.327 77 H CB -0.371 29.408 29.762 0.028 0.000 1.383 77 H HN 0.419 nan 8.280 nan 0.000 0.508 78 A N 0.025 122.801 122.820 -0.073 0.000 1.902 78 A HA -0.209 4.112 4.320 0.001 0.000 0.217 78 A C 2.417 179.984 177.584 -0.029 0.000 1.181 78 A CA 1.639 53.590 52.037 -0.143 0.000 0.623 78 A CB -1.380 17.558 19.000 -0.103 0.000 0.818 78 A HN 0.661 nan 8.150 nan 0.000 0.443 79 Y N 0.646 120.910 120.300 -0.060 0.000 2.145 79 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 79 Y C 1.878 177.765 175.900 -0.023 0.000 1.145 79 Y CA 1.834 59.909 58.100 -0.041 0.000 1.148 79 Y CB -0.466 37.972 38.460 -0.036 0.000 0.981 79 Y HN 0.199 nan 8.280 nan 0.000 0.507 80 L N 0.107 121.205 121.223 -0.209 0.000 2.131 80 L HA -0.204 4.137 4.340 0.001 0.000 0.210 80 L C 1.469 178.227 176.870 -0.186 0.000 1.092 80 L CA 1.494 56.174 54.840 -0.268 0.000 0.759 80 L CB -0.538 41.499 42.059 -0.037 0.000 0.903 80 L HN 0.209 nan 8.230 nan 0.000 0.435 81 D N 0.354 120.690 120.400 -0.107 0.000 2.349 81 D HA -0.013 4.627 4.640 0.001 0.000 0.224 81 D C 0.202 176.428 176.300 -0.122 0.000 1.029 81 D CA 0.468 54.410 54.000 -0.096 0.000 0.879 81 D CB -0.130 40.617 40.800 -0.088 0.000 0.906 81 D HN 0.585 nan 8.370 nan 0.000 0.528 82 N N 0.090 118.690 118.700 -0.167 0.000 2.732 82 N HA 0.080 4.821 4.740 0.001 0.000 0.230 82 N C 0.434 175.840 175.510 -0.174 0.000 1.487 82 N CA -0.102 52.868 53.050 -0.133 0.000 0.765 82 N CB 0.059 38.500 38.487 -0.077 0.000 1.384 82 N HN -0.115 nan 8.380 nan 0.000 0.530 83 M N 0.646 120.068 119.600 -0.298 0.000 2.358 83 M HA -0.027 4.454 4.480 0.001 0.000 0.264 83 M C 1.808 178.077 176.300 -0.052 0.000 1.064 83 M CA 1.656 56.726 55.300 -0.383 0.000 1.093 83 M CB 0.005 32.348 32.600 -0.429 0.000 1.401 83 M HN 0.247 nan 8.290 nan 0.000 0.440 84 K N 0.075 120.446 120.400 -0.047 0.000 2.243 84 K HA 0.136 4.457 4.320 0.001 0.000 0.201 84 K C 0.600 177.213 176.600 0.021 0.000 1.051 84 K CA 0.270 56.559 56.287 0.002 0.000 0.970 84 K CB -0.008 32.484 32.500 -0.013 0.000 0.755 84 K HN 0.219 nan 8.250 nan 0.000 0.465 85 A N 4.323 127.147 122.820 0.008 0.000 2.512 85 A HA 0.060 4.381 4.320 0.001 0.000 0.278 85 A C -2.144 175.471 177.584 0.051 0.000 1.128 85 A CA -1.042 51.004 52.037 0.015 0.000 0.818 85 A CB -0.744 18.255 19.000 -0.003 0.000 1.044 85 A HN 0.071 nan 8.150 nan 0.000 0.526 86 P HA -0.164 nan 4.420 nan 0.000 0.269 86 P C 1.363 178.677 177.300 0.023 0.000 1.185 86 P CA 1.173 64.288 63.100 0.025 0.000 0.769 86 P CB 0.027 31.727 31.700 0.000 0.000 0.809 87 W N 2.821 124.124 121.300 0.006 0.000 2.194 87 W HA -0.280 4.381 4.660 0.001 0.000 0.323 87 W C 2.196 178.696 176.519 -0.033 0.000 1.222 87 W CA 1.996 59.324 57.345 -0.029 0.000 1.136 87 W CB -2.138 27.290 29.460 -0.053 0.000 1.162 87 W HN 0.544 nan 8.180 nan 0.000 0.466 88 E N -0.327 119.852 120.200 -0.035 0.000 2.082 88 E HA -0.336 4.014 4.350 0.001 0.000 0.215 88 E C 2.130 178.705 176.600 -0.042 0.000 1.048 88 E CA 2.323 58.701 56.400 -0.037 0.000 0.869 88 E CB -0.884 28.797 29.700 -0.031 0.000 0.773 88 E HN 0.460 nan 8.360 nan 0.000 0.466 89 L N 0.519 121.714 121.223 -0.047 0.000 2.085 89 L HA -0.255 4.086 4.340 0.001 0.000 0.218 89 L C 2.202 179.025 176.870 -0.078 0.000 1.080 89 L CA 1.571 56.368 54.840 -0.073 0.000 0.776 89 L CB -0.374 41.645 42.059 -0.067 0.000 0.891 89 L HN 0.169 nan 8.230 nan 0.000 0.437 90 L N -0.812 120.385 121.223 -0.044 0.000 2.027 90 L HA -0.143 4.198 4.340 0.001 0.000 0.206 90 L C 2.464 179.313 176.870 -0.035 0.000 1.074 90 L CA 1.708 56.528 54.840 -0.033 0.000 0.745 90 L CB -0.667 41.394 42.059 0.004 0.000 0.898 90 L HN 0.320 nan 8.230 nan 0.000 0.433 91 E N -0.773 119.404 120.200 -0.037 0.000 2.285 91 E HA -0.074 4.277 4.350 0.001 0.000 0.194 91 E C 2.313 178.899 176.600 -0.023 0.000 0.997 91 E CA 0.583 56.962 56.400 -0.035 0.000 0.845 91 E CB -0.077 29.597 29.700 -0.043 0.000 0.782 91 E HN 0.475 nan 8.360 nan 0.000 0.491 92 L N 0.436 121.641 121.223 -0.030 0.000 2.093 92 L HA -0.133 4.208 4.340 0.001 0.000 0.208 92 L C 2.596 179.474 176.870 0.013 0.000 1.085 92 L CA 1.091 55.922 54.840 -0.015 0.000 0.755 92 L CB -0.225 41.808 42.059 -0.043 0.000 0.904 92 L HN 0.017 nan 8.230 nan 0.000 0.435 93 R N -0.771 119.710 120.500 -0.032 0.000 2.115 93 R HA -0.100 4.241 4.340 0.001 0.000 0.230 93 R C 2.226 178.662 176.300 0.227 0.000 1.111 93 R CA 1.003 57.131 56.100 0.047 0.000 0.976 93 R CB -0.383 29.887 30.300 -0.050 0.000 0.870 93 R HN 0.199 nan 8.270 nan 0.000 0.445 94 V N 0.236 120.203 119.914 0.088 0.000 2.295 94 V HA -0.268 3.852 4.120 0.001 0.000 0.246 94 V C 2.368 178.463 176.094 0.002 0.000 1.049 94 V CA 2.076 64.394 62.300 0.030 0.000 1.024 94 V CB -0.456 31.329 31.823 -0.062 0.000 0.648 94 V HN 0.327 nan 8.190 nan 0.000 0.447 95 S N -1.530 114.185 115.700 0.025 0.000 2.368 95 S HA -0.240 4.231 4.470 0.001 0.000 0.225 95 S C 1.960 176.648 174.600 0.146 0.000 1.030 95 S CA 1.819 60.037 58.200 0.030 0.000 0.999 95 S CB -0.430 62.796 63.200 0.042 0.000 0.844 95 S HN 0.675 nan 8.310 nan 0.000 0.459 96 Y N 0.557 120.932 120.300 0.125 0.000 2.128 96 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 96 Y C 1.944 177.969 175.900 0.210 0.000 1.154 96 Y CA 2.060 60.287 58.100 0.212 0.000 1.149 96 Y CB -0.656 37.932 38.460 0.214 0.000 0.976 96 Y HN 0.347 nan 8.280 nan 0.000 0.505 97 Y N 0.855 121.307 120.300 0.254 0.000 2.181 97 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 97 Y C 2.438 178.417 175.900 0.132 0.000 1.146 97 Y CA 2.103 60.333 58.100 0.217 0.000 1.164 97 Y CB -0.374 38.287 38.460 0.335 0.000 0.982 97 Y HN 0.250 nan 8.280 nan 0.000 0.515 98 E N -0.306 119.903 120.200 0.015 0.000 2.051 98 E HA -0.223 4.128 4.350 0.001 0.000 0.192 98 E C 1.918 178.627 176.600 0.181 0.000 0.991 98 E CA 1.192 57.474 56.400 -0.196 0.000 0.799 98 E CB -0.247 29.234 29.700 -0.364 0.000 0.748 98 E HN 0.512 nan 8.360 nan 0.000 0.449 99 N N 0.629 119.419 118.700 0.149 0.000 2.188 99 N HA -0.122 4.619 4.740 0.001 0.000 0.184 99 N C 1.964 177.643 175.510 0.281 0.000 1.018 99 N CA 0.669 53.830 53.050 0.185 0.000 0.858 99 N CB -0.094 38.441 38.487 0.080 0.000 0.989 99 N HN 0.010 nan 8.380 nan 0.000 0.426 100 V N 1.754 121.767 119.914 0.165 0.000 2.427 100 V HA -0.118 4.003 4.120 0.001 0.000 0.248 100 V C 2.170 178.333 176.094 0.116 0.000 1.051 100 V CA 1.014 63.315 62.300 0.002 0.000 1.048 100 V CB -0.166 31.383 31.823 -0.458 0.000 0.666 100 V HN 0.175 nan 8.190 nan 0.000 0.456 101 I N -0.328 120.381 120.570 0.233 0.000 2.226 101 I HA -0.265 3.906 4.170 0.001 0.000 0.245 101 I C 2.529 178.839 176.117 0.322 0.000 1.100 101 I CA 1.915 63.398 61.300 0.306 0.000 1.374 101 I CB -0.435 37.826 38.000 0.435 0.000 1.057 101 I HN 0.274 nan 8.210 nan 0.000 0.413 102 K N 1.188 121.829 120.400 0.401 0.000 2.032 102 K HA -0.214 4.107 4.320 0.001 0.000 0.209 102 K C 2.207 178.928 176.600 0.202 0.000 1.048 102 K CA 1.651 58.121 56.287 0.305 0.000 0.927 102 K CB -0.140 32.525 32.500 0.275 0.000 0.712 102 K HN 0.300 nan 8.250 nan 0.000 0.441 103 A N 0.938 123.884 122.820 0.209 0.000 1.933 103 A HA -0.179 4.141 4.320 0.001 0.000 0.218 103 A C 2.104 179.789 177.584 0.168 0.000 1.175 103 A CA 1.719 53.871 52.037 0.192 0.000 0.628 103 A CB -0.454 18.717 19.000 0.284 0.000 0.814 103 A HN 0.341 nan 8.150 nan 0.000 0.444 104 M N -0.760 118.921 119.600 0.135 0.000 2.117 104 M HA -0.097 4.383 4.480 0.001 0.000 0.262 104 M C 2.056 178.461 176.300 0.175 0.000 1.065 104 M CA 1.420 56.794 55.300 0.123 0.000 1.114 104 M CB -0.442 32.093 32.600 -0.108 0.000 1.361 104 M HN 0.363 nan 8.290 nan 0.000 0.408 105 L N -0.522 120.780 121.223 0.132 0.000 2.156 105 L HA -0.158 4.183 4.340 0.001 0.000 0.208 105 L C 2.232 179.162 176.870 0.099 0.000 1.095 105 L CA 1.113 56.017 54.840 0.107 0.000 0.770 105 L CB -0.561 41.560 42.059 0.103 0.000 0.914 105 L HN 0.323 nan 8.230 nan 0.000 0.439 106 E N -0.644 119.620 120.200 0.108 0.000 2.110 106 E HA -0.210 4.141 4.350 0.001 0.000 0.193 106 E C 2.339 178.994 176.600 0.091 0.000 0.988 106 E CA 1.350 57.803 56.400 0.087 0.000 0.804 106 E CB -0.024 29.728 29.700 0.087 0.000 0.745 106 E HN 0.280 nan 8.360 nan 0.000 0.458 107 S N 0.499 116.274 115.700 0.125 0.000 2.368 107 S HA -0.097 4.374 4.470 0.001 0.000 0.224 107 S C 1.985 176.646 174.600 0.102 0.000 1.029 107 S CA 0.627 58.903 58.200 0.127 0.000 0.988 107 S CB -0.123 63.188 63.200 0.186 0.000 0.838 107 S HN 0.163 nan 8.310 nan 0.000 0.462 108 I N 0.990 121.632 120.570 0.121 0.000 2.208 108 I HA -0.029 4.142 4.170 0.001 0.000 0.245 108 I C 1.437 177.577 176.117 0.038 0.000 1.097 108 I CA 1.024 62.366 61.300 0.070 0.000 1.363 108 I CB -0.525 37.522 38.000 0.078 0.000 1.051 108 I HN 0.572 nan 8.210 nan 0.000 0.413 109 G N 1.556 110.382 108.800 0.044 0.000 2.842 109 G HA2 -0.028 3.933 3.960 0.001 0.000 0.242 109 G HA3 -0.028 3.933 3.960 0.001 0.000 0.242 109 G C -0.342 174.570 174.900 0.021 0.000 1.135 109 G CA -0.128 44.991 45.100 0.031 0.000 1.048 109 G HN 0.393 nan 8.290 nan 0.000 0.530 110 V N -1.865 118.063 119.914 0.023 0.000 3.001 110 V HA 0.991 5.112 4.120 0.001 0.000 0.314 110 V C -2.019 174.085 176.094 0.017 0.000 1.099 110 V CA -2.507 59.801 62.300 0.014 0.000 0.989 110 V CB 2.120 33.945 31.823 0.003 0.000 1.040 110 V HN 0.340 nan 8.190 nan 0.000 0.434 111 P HA 0.387 nan 4.420 nan 0.000 0.276 111 P C 0.013 177.320 177.300 0.012 0.000 1.230 111 P CA -0.123 62.984 63.100 0.012 0.000 0.776 111 P CB 1.367 33.073 31.700 0.010 0.000 0.888 112 L N 1.518 122.744 121.223 0.004 0.000 2.728 112 L HA 0.109 4.450 4.340 0.001 0.000 0.238 112 L C 1.596 178.454 176.870 -0.020 0.000 1.143 112 L CA 0.090 54.926 54.840 -0.007 0.000 0.937 112 L CB -0.292 41.754 42.059 -0.022 0.000 1.225 112 L HN 0.207 nan 8.230 nan 0.000 0.507 113 E N 1.283 121.476 120.200 -0.011 0.000 2.160 113 E HA -0.180 4.171 4.350 0.001 0.000 0.195 113 E C 1.305 177.898 176.600 -0.010 0.000 0.991 113 E CA 1.246 57.638 56.400 -0.014 0.000 0.810 113 E CB -0.023 29.673 29.700 -0.007 0.000 0.742 113 E HN 0.327 nan 8.360 nan 0.000 0.466 114 K N 0.020 120.421 120.400 0.003 0.000 2.437 114 K HA 0.159 4.480 4.320 0.001 0.000 0.205 114 K C -0.269 176.348 176.600 0.030 0.000 1.026 114 K CA -0.344 55.951 56.287 0.014 0.000 1.153 114 K CB 0.356 32.869 32.500 0.021 0.000 0.863 114 K HN 0.022 nan 8.250 nan 0.000 0.502 115 L N 1.717 122.948 121.223 0.013 0.000 2.276 115 L HA 0.236 4.576 4.340 0.001 0.000 0.286 115 L C -0.588 176.273 176.870 -0.016 0.000 1.061 115 L CA 0.117 54.976 54.840 0.031 0.000 0.807 115 L CB 0.713 42.776 42.059 0.007 0.000 1.177 115 L HN -0.124 nan 8.230 nan 0.000 0.429 116 K N 4.573 125.028 120.400 0.091 0.000 2.324 116 K HA 0.451 4.772 4.320 0.001 0.000 0.253 116 K C -1.698 175.126 176.600 0.373 0.000 0.932 116 K CA -0.673 55.685 56.287 0.118 0.000 0.799 116 K CB 1.034 33.606 32.500 0.120 0.000 1.154 116 K HN 0.388 nan 8.250 nan 0.000 0.425 117 F N 4.603 124.691 119.950 0.230 0.000 2.415 117 F HA 0.480 5.008 4.527 0.001 0.000 0.348 117 F C 0.261 176.225 175.800 0.273 0.000 1.119 117 F CA -1.260 56.959 58.000 0.363 0.000 1.069 117 F CB 0.937 40.118 39.000 0.302 0.000 1.124 117 F HN 0.204 nan 8.300 nan 0.000 0.472 118 I N 3.020 123.899 120.570 0.515 0.000 2.582 118 I HA 0.307 4.478 4.170 0.001 0.000 0.292 118 I C -0.291 176.038 176.117 0.354 0.000 1.066 118 I CA -1.009 60.492 61.300 0.335 0.000 1.053 118 I CB 2.342 40.488 38.000 0.244 0.000 1.241 118 I HN 0.428 nan 8.210 nan 0.000 0.421 119 K N 2.838 123.371 120.400 0.223 0.000 2.143 119 K HA 0.392 4.713 4.320 0.001 0.000 0.272 119 K C 1.181 177.801 176.600 0.034 0.000 1.001 119 K CA -0.369 56.003 56.287 0.142 0.000 0.915 119 K CB 1.711 34.241 32.500 0.050 0.000 1.047 119 K HN 0.828 nan 8.250 nan 0.000 0.458 120 G N 1.075 109.837 108.800 -0.063 0.000 2.469 120 G HA2 -0.321 3.640 3.960 0.001 0.000 0.219 120 G HA3 -0.321 3.640 3.960 0.001 0.000 0.219 120 G C 1.402 176.019 174.900 -0.472 0.000 1.150 120 G CA 1.732 46.624 45.100 -0.346 0.000 0.763 120 G HN 0.746 nan 8.290 nan 0.000 0.561 121 T N -1.296 113.110 114.554 -0.247 0.000 3.051 121 T HA -0.035 4.316 4.350 0.001 0.000 0.269 121 T C 1.636 176.222 174.700 -0.190 0.000 1.127 121 T CA 1.410 63.374 62.100 -0.226 0.000 1.107 121 T CB -0.145 68.640 68.868 -0.139 0.000 0.898 121 T HN 0.154 nan 8.240 nan 0.000 0.517 122 D N 1.092 121.420 120.400 -0.120 0.000 2.218 122 D HA -0.060 4.581 4.640 0.001 0.000 0.204 122 D C 1.283 177.603 176.300 0.032 0.000 0.976 122 D CA 1.375 55.377 54.000 0.002 0.000 0.853 122 D CB -0.084 40.787 40.800 0.117 0.000 0.939 122 D HN 0.881 nan 8.370 nan 0.000 0.481 123 Y N -2.568 117.626 120.300 -0.177 0.000 2.532 123 Y HA 0.340 4.891 4.550 0.001 0.000 0.282 123 Y C 1.419 177.026 175.900 -0.489 0.000 1.013 123 Y CA -0.370 57.587 58.100 -0.238 0.000 1.159 123 Y CB -0.235 38.120 38.460 -0.175 0.000 1.393 123 Y HN -0.250 nan 8.280 nan 0.000 0.580 124 Q N 1.318 120.402 119.800 -1.193 0.000 2.515 124 Q HA 0.193 4.534 4.340 0.001 0.000 0.212 124 Q C 0.923 176.601 176.000 -0.535 0.000 0.970 124 Q CA 1.010 56.035 55.803 -1.297 0.000 0.941 124 Q CB 0.194 28.311 28.738 -1.035 0.000 0.998 124 Q HN 0.610 nan 8.270 nan 0.000 0.518 125 L N -0.005 121.028 121.223 -0.316 0.000 2.693 125 L HA 0.153 4.494 4.340 0.001 0.000 0.235 125 L C 0.639 177.479 176.870 -0.049 0.000 1.127 125 L CA -0.421 54.344 54.840 -0.125 0.000 0.914 125 L CB 0.453 42.452 42.059 -0.100 0.000 1.193 125 L HN 0.022 nan 8.230 nan 0.000 0.502 126 S N -0.461 115.211 115.700 -0.047 0.000 2.579 126 S HA 0.028 4.498 4.470 0.001 0.000 0.275 126 S C 1.142 175.794 174.600 0.086 0.000 1.345 126 S CA -0.441 57.782 58.200 0.038 0.000 1.031 126 S CB 1.423 64.674 63.200 0.085 0.000 0.892 126 S HN 0.288 nan 8.310 nan 0.000 0.529 127 K N 1.380 121.838 120.400 0.096 0.000 2.057 127 K HA -0.172 4.149 4.320 0.001 0.000 0.207 127 K C 1.828 178.513 176.600 0.142 0.000 1.049 127 K CA 1.765 58.118 56.287 0.110 0.000 0.931 127 K CB -0.262 32.297 32.500 0.098 0.000 0.714 127 K HN 0.810 nan 8.250 nan 0.000 0.440 128 E N -0.617 119.693 120.200 0.183 0.000 2.072 128 E HA -0.210 4.141 4.350 0.001 0.000 0.191 128 E C 1.867 178.613 176.600 0.244 0.000 0.985 128 E CA 1.309 57.861 56.400 0.252 0.000 0.801 128 E CB -0.192 29.720 29.700 0.354 0.000 0.750 128 E HN 0.382 nan 8.360 nan 0.000 0.452 129 Y N 1.423 121.683 120.300 -0.067 0.000 2.181 129 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 129 Y C 2.391 178.166 175.900 -0.207 0.000 1.146 129 Y CA 1.848 59.685 58.100 -0.438 0.000 1.164 129 Y CB -0.324 37.758 38.460 -0.630 0.000 0.982 129 Y HN -0.068 nan 8.280 nan 0.000 0.515 130 T N 1.094 115.689 114.554 0.068 0.000 2.746 130 T HA -0.200 4.151 4.350 0.001 0.000 0.267 130 T C 1.772 176.421 174.700 -0.085 0.000 1.039 130 T CA 1.468 63.534 62.100 -0.056 0.000 1.142 130 T CB -0.631 68.257 68.868 0.032 0.000 0.866 130 T HN 0.281 nan 8.240 nan 0.000 0.444 131 L N 1.656 122.931 121.223 0.087 0.000 2.042 131 L HA -0.087 4.254 4.340 0.001 0.000 0.210 131 L C 1.847 178.772 176.870 0.092 0.000 1.076 131 L CA 1.847 56.787 54.840 0.168 0.000 0.749 131 L CB -0.748 41.407 42.059 0.161 0.000 0.893 131 L HN 0.090 nan 8.230 nan 0.000 0.432 132 D N -1.086 119.334 120.400 0.033 0.000 2.178 132 D HA -0.125 4.516 4.640 0.001 0.000 0.202 132 D C 2.327 178.563 176.300 -0.107 0.000 0.974 132 D CA 1.304 55.316 54.000 0.020 0.000 0.841 132 D CB 0.025 40.899 40.800 0.124 0.000 0.953 132 D HN 0.268 nan 8.370 nan 0.000 0.478 133 V N 0.642 120.388 119.914 -0.280 0.000 2.343 133 V HA -0.267 3.854 4.120 0.001 0.000 0.247 133 V C 2.036 177.995 176.094 -0.224 0.000 1.051 133 V CA 1.369 63.475 62.300 -0.323 0.000 1.036 133 V CB -0.675 30.884 31.823 -0.439 0.000 0.654 133 V HN 0.166 nan 8.190 nan 0.000 0.451 134 Y N 0.672 120.950 120.300 -0.036 0.000 2.224 134 Y HA -0.156 4.395 4.550 0.001 0.000 0.289 134 Y C 2.653 178.544 175.900 -0.015 0.000 1.146 134 Y CA 1.236 59.326 58.100 -0.017 0.000 1.182 134 Y CB -0.621 37.837 38.460 -0.004 0.000 0.983 134 Y HN 0.152 nan 8.280 nan 0.000 0.524 135 R N -0.243 120.329 120.500 0.121 0.000 2.081 135 R HA -0.162 4.179 4.340 0.001 0.000 0.235 135 R C 2.276 178.595 176.300 0.032 0.000 1.131 135 R CA 1.457 57.597 56.100 0.067 0.000 0.960 135 R CB -0.755 29.571 30.300 0.043 0.000 0.856 135 R HN 0.341 nan 8.270 nan 0.000 0.436 136 L N 0.907 122.131 121.223 0.003 0.000 2.042 136 L HA -0.201 4.140 4.340 0.001 0.000 0.210 136 L C 2.600 179.447 176.870 -0.039 0.000 1.076 136 L CA 1.718 56.537 54.840 -0.035 0.000 0.749 136 L CB -0.463 41.566 42.059 -0.049 0.000 0.893 136 L HN 0.338 nan 8.230 nan 0.000 0.432 137 S N -1.603 114.097 115.700 -0.000 0.000 2.442 137 S HA -0.161 4.310 4.470 0.001 0.000 0.236 137 S C 1.923 176.541 174.600 0.030 0.000 1.007 137 S CA 1.142 59.354 58.200 0.020 0.000 0.965 137 S CB -0.391 62.853 63.200 0.073 0.000 0.773 137 S HN 0.519 nan 8.310 nan 0.000 0.504 138 S N -0.422 115.301 115.700 0.038 0.000 2.575 138 S HA 0.257 4.727 4.470 0.001 0.000 0.215 138 S C 1.278 175.897 174.600 0.033 0.000 0.966 138 S CA 0.252 58.475 58.200 0.038 0.000 0.911 138 S CB 0.418 63.644 63.200 0.043 0.000 0.780 138 S HN 0.407 nan 8.310 nan 0.000 0.514 139 V N 0.443 120.371 119.914 0.023 0.000 3.480 139 V HA 0.418 4.539 4.120 0.001 0.000 0.263 139 V C 0.084 176.207 176.094 0.048 0.000 1.442 139 V CA 0.121 62.456 62.300 0.059 0.000 1.053 139 V CB 1.062 32.936 31.823 0.085 0.000 0.846 139 V HN 0.364 nan 8.190 nan 0.000 0.440 140 V N 3.396 123.241 119.914 -0.116 0.000 2.439 140 V HA 0.208 4.329 4.120 0.001 0.000 0.271 140 V C 0.901 176.990 176.094 -0.008 0.000 1.040 140 V CA 0.656 62.796 62.300 -0.267 0.000 1.002 140 V CB 0.535 32.150 31.823 -0.347 0.000 1.000 140 V HN 0.699 nan 8.190 nan 0.000 0.477 141 T N 2.407 117.027 114.554 0.109 0.000 2.926 141 T HA 0.091 4.442 4.350 0.001 0.000 0.307 141 T C 1.034 175.813 174.700 0.132 0.000 1.059 141 T CA -0.224 61.955 62.100 0.132 0.000 1.122 141 T CB 0.788 69.768 68.868 0.187 0.000 0.972 141 T HN 0.697 nan 8.240 nan 0.000 0.545 142 Q N 0.565 120.430 119.800 0.110 0.000 2.197 142 Q HA -0.225 4.116 4.340 0.001 0.000 0.207 142 Q C 1.966 178.057 176.000 0.151 0.000 0.984 142 Q CA 1.840 57.704 55.803 0.101 0.000 0.869 142 Q CB -0.340 28.443 28.738 0.075 0.000 0.906 142 Q HN 0.900 nan 8.270 nan 0.000 0.426 143 H N 0.705 119.813 119.070 0.062 0.000 2.270 143 H HA -0.143 4.414 4.556 0.001 0.000 0.299 143 H C 1.264 176.651 175.328 0.098 0.000 1.077 143 H CA 1.379 57.467 56.048 0.066 0.000 1.294 143 H CB 0.415 30.217 29.762 0.067 0.000 1.371 143 H HN 0.235 nan 8.280 nan 0.000 0.491 144 D N -0.324 120.152 120.400 0.128 0.000 2.123 144 D HA -0.146 4.495 4.640 0.001 0.000 0.196 144 D C 2.333 178.745 176.300 0.188 0.000 0.992 144 D CA 1.105 55.207 54.000 0.171 0.000 0.833 144 D CB -0.467 40.592 40.800 0.431 0.000 0.954 144 D HN 0.216 nan 8.370 nan 0.000 0.455 145 S N 0.084 115.876 115.700 0.152 0.000 2.368 145 S HA -0.166 4.304 4.470 0.001 0.000 0.225 145 S C 1.674 176.222 174.600 -0.086 0.000 1.030 145 S CA 1.275 59.455 58.200 -0.033 0.000 0.999 145 S CB 0.031 63.207 63.200 -0.041 0.000 0.844 145 S HN 0.214 nan 8.310 nan 0.000 0.459 146 K N 0.780 121.161 120.400 -0.031 0.000 2.097 146 K HA 0.039 4.360 4.320 0.001 0.000 0.205 146 K C 2.353 178.906 176.600 -0.078 0.000 1.050 146 K CA 0.782 57.039 56.287 -0.050 0.000 0.938 146 K CB -0.128 32.373 32.500 0.001 0.000 0.718 146 K HN 0.089 nan 8.250 nan 0.000 0.442 147 K N 1.317 121.654 120.400 -0.104 0.000 2.002 147 K HA -0.062 4.259 4.320 0.001 0.000 0.209 147 K C 2.316 178.868 176.600 -0.079 0.000 1.048 147 K CA 1.642 57.854 56.287 -0.126 0.000 0.930 147 K CB -0.466 31.899 32.500 -0.225 0.000 0.714 147 K HN 0.198 nan 8.250 nan 0.000 0.438 148 A N 0.318 123.106 122.820 -0.052 0.000 1.978 148 A HA -0.107 4.214 4.320 0.001 0.000 0.220 148 A C 2.048 179.542 177.584 -0.149 0.000 1.170 148 A CA 2.083 54.079 52.037 -0.069 0.000 0.636 148 A CB -0.650 18.254 19.000 -0.160 0.000 0.810 148 A HN 0.412 nan 8.150 nan 0.000 0.448 149 G N -1.652 107.048 108.800 -0.166 0.000 3.371 149 G HA2 0.366 4.327 3.960 0.001 0.000 0.248 149 G HA3 0.366 4.327 3.960 0.001 0.000 0.248 149 G C 1.199 176.016 174.900 -0.138 0.000 1.161 149 G CA 0.840 45.839 45.100 -0.170 0.000 0.796 149 G HN 0.665 nan 8.290 nan 0.000 0.539 150 A N 0.814 123.569 122.820 -0.108 0.000 1.997 150 A HA -0.070 4.251 4.320 0.001 0.000 0.221 150 A C 1.847 179.375 177.584 -0.093 0.000 1.172 150 A CA 1.853 53.838 52.037 -0.086 0.000 0.645 150 A CB -0.119 18.841 19.000 -0.067 0.000 0.813 150 A HN 0.511 nan 8.150 nan 0.000 0.454 151 E N -2.772 117.363 120.200 -0.109 0.000 2.808 151 E HA 0.513 4.864 4.350 0.001 0.000 0.213 151 E C 1.006 177.514 176.600 -0.153 0.000 0.784 151 E CA 0.062 56.394 56.400 -0.113 0.000 1.154 151 E CB 0.002 29.644 29.700 -0.097 0.000 1.693 151 E HN 0.561 nan 8.360 nan 0.000 0.422 152 V N -2.230 117.591 119.914 -0.155 0.000 0.481 152 V HA -0.269 3.852 4.120 0.001 0.000 0.092 152 V C 0.903 176.821 176.094 -0.293 0.000 2.400 152 V CA 1.972 64.150 62.300 -0.204 0.000 3.646 152 V CB -1.678 30.015 31.823 -0.216 0.000 0.927 152 V HN 0.491 nan 8.190 nan 0.000 0.973 153 V N 2.712 122.438 119.914 -0.313 0.000 2.455 153 V HA 0.312 4.433 4.120 0.001 0.000 0.273 153 V C 0.564 176.540 176.094 -0.196 0.000 1.045 153 V CA -0.396 61.703 62.300 -0.336 0.000 0.976 153 V CB 1.181 32.815 31.823 -0.314 0.000 0.993 153 V HN 0.528 nan 8.190 nan 0.000 0.475 154 K N 4.393 124.696 120.400 -0.163 0.000 2.550 154 K HA 0.008 4.329 4.320 0.001 0.000 0.280 154 K C 0.150 176.696 176.600 -0.090 0.000 0.987 154 K CA 0.535 56.760 56.287 -0.103 0.000 1.048 154 K CB 0.073 32.527 32.500 -0.077 0.000 0.879 154 K HN 0.529 nan 8.250 nan 0.000 0.491 155 Q N 2.276 122.033 119.800 -0.072 0.000 2.398 155 Q HA 0.231 4.572 4.340 0.001 0.000 0.251 155 Q C -0.475 175.496 176.000 -0.048 0.000 0.999 155 Q CA -0.550 55.216 55.803 -0.061 0.000 0.874 155 Q CB 1.113 29.817 28.738 -0.055 0.000 1.215 155 Q HN 0.372 nan 8.270 nan 0.000 0.470 156 V N 0.626 120.513 119.914 -0.046 0.000 2.973 156 V HA 0.354 4.475 4.120 0.001 0.000 0.314 156 V C 1.501 177.577 176.094 -0.031 0.000 1.066 156 V CA 0.017 62.294 62.300 -0.037 0.000 1.021 156 V CB 0.997 32.798 31.823 -0.036 0.000 1.076 156 V HN 0.854 nan 8.190 nan 0.000 0.462 157 E N -0.337 119.848 120.200 -0.026 0.000 2.051 157 E HA -0.058 4.292 4.350 0.001 0.000 0.189 157 E C 1.300 177.889 176.600 -0.019 0.000 0.979 157 E CA 1.415 57.802 56.400 -0.021 0.000 0.803 157 E CB -0.841 28.847 29.700 -0.019 0.000 0.761 157 E HN 1.326 nan 8.360 nan 0.000 0.451 158 H N 1.137 120.195 119.070 -0.020 0.000 2.556 158 H HA 0.607 5.164 4.556 0.001 0.000 0.240 158 H C -2.444 172.872 175.328 -0.021 0.000 1.543 158 H CA -1.774 54.263 56.048 -0.018 0.000 1.287 158 H CB -0.283 29.469 29.762 -0.016 0.000 1.529 158 H HN 0.256 nan 8.280 nan 0.000 0.553 159 P HA 0.212 nan 4.420 nan 0.000 0.271 159 P C 0.184 177.470 177.300 -0.024 0.000 1.216 159 P CA -0.317 62.766 63.100 -0.028 0.000 0.776 159 P CB 1.208 32.890 31.700 -0.030 0.000 0.881 160 L N 2.287 123.494 121.223 -0.027 0.000 2.439 160 L HA 0.136 4.477 4.340 0.001 0.000 0.261 160 L C 1.723 178.581 176.870 -0.019 0.000 1.153 160 L CA -0.779 54.047 54.840 -0.022 0.000 0.808 160 L CB 0.158 42.202 42.059 -0.025 0.000 1.126 160 L HN 0.286 nan 8.230 nan 0.000 0.460 161 L N 1.202 122.419 121.223 -0.011 0.000 2.131 161 L HA -0.191 4.150 4.340 0.001 0.000 0.210 161 L C 2.684 179.548 176.870 -0.010 0.000 1.092 161 L CA 1.904 56.739 54.840 -0.007 0.000 0.759 161 L CB -0.651 41.410 42.059 0.002 0.000 0.903 161 L HN 0.927 nan 8.230 nan 0.000 0.435 162 S N -1.316 114.378 115.700 -0.010 0.000 2.392 162 S HA -0.215 4.255 4.470 0.001 0.000 0.232 162 S C 2.169 176.765 174.600 -0.005 0.000 1.041 162 S CA 1.206 59.404 58.200 -0.003 0.000 1.026 162 S CB -1.569 61.632 63.200 0.003 0.000 0.845 162 S HN 0.452 nan 8.310 nan 0.000 0.465 163 G N 1.959 110.741 108.800 -0.030 0.000 2.442 163 G HA2 -0.043 3.917 3.960 0.001 0.000 0.219 163 G HA3 -0.043 3.917 3.960 0.001 0.000 0.219 163 G C 1.413 176.282 174.900 -0.051 0.000 1.141 163 G CA 0.961 46.022 45.100 -0.064 0.000 0.763 163 G HN 0.554 nan 8.290 nan 0.000 0.554 164 L N -0.088 121.112 121.223 -0.039 0.000 2.395 164 L HA 0.176 4.517 4.340 0.001 0.000 0.218 164 L C 2.536 179.378 176.870 -0.046 0.000 1.130 164 L CA 0.083 54.896 54.840 -0.045 0.000 0.826 164 L CB -0.252 41.793 42.059 -0.023 0.000 0.941 164 L HN 0.200 nan 8.230 nan 0.000 0.451 165 L N -1.888 119.322 121.223 -0.023 0.000 2.209 165 L HA -0.141 4.200 4.340 0.001 0.000 0.207 165 L C 2.515 179.361 176.870 -0.040 0.000 1.094 165 L CA 0.671 55.492 54.840 -0.033 0.000 0.790 165 L CB -0.598 41.442 42.059 -0.032 0.000 0.932 165 L HN 0.089 nan 8.230 nan 0.000 0.447 166 Y N 1.988 122.189 120.300 -0.166 0.000 2.062 166 Y HA -0.279 4.272 4.550 0.001 0.000 0.276 166 Y C -0.322 175.459 175.900 -0.198 0.000 1.189 166 Y CA 2.401 60.382 58.100 -0.199 0.000 1.130 166 Y CB -1.351 36.967 38.460 -0.237 0.000 0.959 166 Y HN 0.121 nan 8.280 nan 0.000 0.499 167 P HA -0.127 nan 4.420 nan 0.000 0.215 167 P C 1.612 178.799 177.300 -0.188 0.000 1.157 167 P CA 2.384 65.272 63.100 -0.353 0.000 0.868 167 P CB -0.442 30.647 31.700 -1.019 0.000 0.788 168 G N -0.389 108.378 108.800 -0.056 0.000 2.408 168 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 168 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 168 G C 1.444 176.376 174.900 0.053 0.000 1.150 168 G CA 0.434 45.654 45.100 0.200 0.000 0.776 168 G HN 0.206 nan 8.290 nan 0.000 0.542 169 L N -0.141 121.053 121.223 -0.049 0.000 2.042 169 L HA -0.140 4.201 4.340 0.001 0.000 0.210 169 L C 2.899 179.784 176.870 0.024 0.000 1.076 169 L CA 1.653 56.476 54.840 -0.029 0.000 0.749 169 L CB -0.596 41.414 42.059 -0.082 0.000 0.893 169 L HN 0.263 nan 8.230 nan 0.000 0.432 170 Q N 0.096 119.856 119.800 -0.067 0.000 2.124 170 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 170 Q C 2.308 178.444 176.000 0.226 0.000 0.977 170 Q CA 1.692 57.523 55.803 0.047 0.000 0.850 170 Q CB -0.054 28.656 28.738 -0.046 0.000 0.901 170 Q HN 0.521 nan 8.270 nan 0.000 0.429 171 A N 0.423 123.385 122.820 0.236 0.000 1.873 171 A HA -0.148 4.173 4.320 0.001 0.000 0.215 171 A C 1.989 179.715 177.584 0.237 0.000 1.186 171 A CA 1.157 53.372 52.037 0.297 0.000 0.616 171 A CB -0.725 18.490 19.000 0.358 0.000 0.823 171 A HN 0.446 nan 8.150 nan 0.000 0.442 172 L N -0.329 120.999 121.223 0.175 0.000 2.191 172 L HA -0.180 4.160 4.340 0.001 0.000 0.212 172 L C 1.834 178.883 176.870 0.299 0.000 1.103 172 L CA 1.083 56.019 54.840 0.161 0.000 0.769 172 L CB -0.636 41.333 42.059 -0.150 0.000 0.908 172 L HN 0.329 nan 8.230 nan 0.000 0.438 173 D N 0.236 120.813 120.400 0.294 0.000 2.182 173 D HA -0.199 4.442 4.640 0.001 0.000 0.201 173 D C 2.016 178.303 176.300 -0.022 0.000 0.986 173 D CA 1.109 55.217 54.000 0.181 0.000 0.847 173 D CB -0.022 40.802 40.800 0.040 0.000 0.942 173 D HN 0.452 nan 8.370 nan 0.000 0.467 174 E N 0.285 120.565 120.200 0.132 0.000 2.085 174 E HA -0.215 4.136 4.350 0.001 0.000 0.194 174 E C 1.937 178.529 176.600 -0.012 0.000 0.994 174 E CA 1.037 57.515 56.400 0.130 0.000 0.801 174 E CB 0.030 29.852 29.700 0.203 0.000 0.743 174 E HN 0.171 nan 8.360 nan 0.000 0.453 175 E N 0.238 120.414 120.200 -0.040 0.000 2.072 175 E HA -0.153 4.198 4.350 0.001 0.000 0.190 175 E C 1.540 177.944 176.600 -0.327 0.000 0.982 175 E CA 1.135 57.376 56.400 -0.266 0.000 0.803 175 E CB -0.219 29.152 29.700 -0.548 0.000 0.755 175 E HN 0.297 nan 8.360 nan 0.000 0.453 176 Y N 0.028 120.195 120.300 -0.222 0.000 2.395 176 Y HA 0.085 4.636 4.550 0.001 0.000 0.293 176 Y C 1.752 177.404 175.900 -0.413 0.000 1.123 176 Y CA 0.825 58.761 58.100 -0.274 0.000 1.227 176 Y CB 0.139 38.506 38.460 -0.155 0.000 1.012 176 Y HN 0.050 nan 8.280 nan 0.000 0.552 177 L N -0.133 120.919 121.223 -0.284 0.000 2.599 177 L HA -0.040 4.300 4.340 0.001 0.000 0.230 177 L C 0.469 177.233 176.870 -0.176 0.000 1.141 177 L CA 0.464 55.133 54.840 -0.286 0.000 0.877 177 L CB -0.365 41.492 42.059 -0.338 0.000 1.009 177 L HN 0.082 nan 8.230 nan 0.000 0.447 178 K N 0.384 120.677 120.400 -0.178 0.000 3.244 178 K HA -0.149 4.172 4.320 0.001 0.000 0.270 178 K C -0.313 176.234 176.600 -0.087 0.000 1.016 178 K CA 0.452 56.651 56.287 -0.146 0.000 0.754 178 K CB -1.923 30.492 32.500 -0.141 0.000 1.326 178 K HN 0.328 nan 8.250 nan 0.000 0.465 179 V N -3.427 116.451 119.914 -0.060 0.000 3.093 179 V HA 0.394 4.515 4.120 0.001 0.000 0.320 179 V C 0.992 177.057 176.094 -0.049 0.000 1.093 179 V CA -0.582 61.703 62.300 -0.025 0.000 1.016 179 V CB 1.850 33.706 31.823 0.055 0.000 1.096 179 V HN 0.086 nan 8.190 nan 0.000 0.452 180 D N 0.908 121.268 120.400 -0.067 0.000 2.346 180 D HA 0.446 5.087 4.640 0.001 0.000 0.206 180 D C 0.576 176.786 176.300 -0.150 0.000 1.001 180 D CA 1.438 55.380 54.000 -0.095 0.000 0.871 180 D CB 1.197 41.940 40.800 -0.095 0.000 0.943 180 D HN 0.944 nan 8.370 nan 0.000 0.518 181 A N 0.263 122.985 122.820 -0.163 0.000 2.594 181 A HA 0.528 4.849 4.320 0.001 0.000 0.295 181 A C -1.424 176.014 177.584 -0.243 0.000 1.071 181 A CA -0.651 51.222 52.037 -0.273 0.000 0.685 181 A CB 2.239 21.078 19.000 -0.269 0.000 1.285 181 A HN -0.056 nan 8.150 nan 0.000 0.405 182 Q N 0.630 120.184 119.800 -0.410 0.000 2.356 182 Q HA 0.650 4.991 4.340 0.001 0.000 0.270 182 Q C -1.935 173.908 176.000 -0.263 0.000 1.058 182 Q CA -0.612 54.953 55.803 -0.396 0.000 0.802 182 Q CB 1.750 30.175 28.738 -0.522 0.000 1.303 182 Q HN 0.789 nan 8.270 nan 0.000 0.444 183 F N 2.619 122.476 119.950 -0.156 0.000 2.422 183 F HA 0.836 5.364 4.527 0.001 0.000 0.333 183 F C -0.103 175.925 175.800 0.380 0.000 1.095 183 F CA 0.219 58.288 58.000 0.114 0.000 1.038 183 F CB 1.538 40.681 39.000 0.238 0.000 1.156 183 F HN 0.606 nan 8.300 nan 0.000 0.483 184 G N 2.365 110.930 108.800 -0.391 0.000 2.578 184 G HA2 0.472 4.433 3.960 0.001 0.000 0.302 184 G HA3 0.472 4.433 3.960 0.001 0.000 0.302 184 G C -1.019 173.646 174.900 -0.391 0.000 1.243 184 G CA -0.300 44.621 45.100 -0.298 0.000 0.843 184 G HN 0.990 nan 8.290 nan 0.000 0.486 185 G N -1.064 107.620 108.800 -0.194 0.000 2.451 185 G HA2 0.488 4.449 3.960 0.001 0.000 0.303 185 G HA3 0.488 4.449 3.960 0.001 0.000 0.303 185 G C 0.698 175.524 174.900 -0.123 0.000 1.166 185 G CA -0.252 44.764 45.100 -0.140 0.000 0.884 185 G HN 0.713 nan 8.290 nan 0.000 0.514 186 I N 0.354 120.884 120.570 -0.066 0.000 2.567 186 I HA -0.129 4.042 4.170 0.001 0.000 0.257 186 I C 2.325 178.373 176.117 -0.114 0.000 1.184 186 I CA 1.520 62.786 61.300 -0.056 0.000 1.451 186 I CB -0.045 37.945 38.000 -0.016 0.000 1.089 186 I HN 0.615 nan 8.210 nan 0.000 0.441 187 D N -0.238 120.086 120.400 -0.127 0.000 2.310 187 D HA -0.248 4.393 4.640 0.001 0.000 0.212 187 D C 1.558 177.727 176.300 -0.219 0.000 0.965 187 D CA 1.010 54.927 54.000 -0.138 0.000 0.879 187 D CB -0.593 40.144 40.800 -0.105 0.000 0.921 187 D HN 0.528 nan 8.370 nan 0.000 0.510 188 Q N -0.336 119.250 119.800 -0.357 0.000 2.320 188 Q HA 0.143 4.484 4.340 0.001 0.000 0.201 188 Q C 1.917 177.476 176.000 -0.735 0.000 0.910 188 Q CA -0.328 55.097 55.803 -0.630 0.000 0.946 188 Q CB 0.316 28.465 28.738 -0.982 0.000 1.062 188 Q HN 0.238 nan 8.270 nan 0.000 0.503 189 R N 1.506 121.775 120.500 -0.384 0.000 2.091 189 R HA -0.160 4.180 4.340 0.001 0.000 0.238 189 R C 1.552 177.781 176.300 -0.120 0.000 1.136 189 R CA 1.483 57.471 56.100 -0.187 0.000 0.959 189 R CB 0.197 30.460 30.300 -0.062 0.000 0.856 189 R HN 0.082 nan 8.270 nan 0.000 0.437 190 K N -0.046 120.284 120.400 -0.116 0.000 2.211 190 K HA -0.063 4.258 4.320 0.001 0.000 0.203 190 K C 1.971 178.568 176.600 -0.004 0.000 1.050 190 K CA 0.775 57.038 56.287 -0.040 0.000 0.945 190 K CB 0.045 32.515 32.500 -0.049 0.000 0.732 190 K HN 0.208 nan 8.250 nan 0.000 0.451 191 I N 0.478 120.987 120.570 -0.101 0.000 2.252 191 I HA -0.214 3.957 4.170 0.001 0.000 0.245 191 I C 2.029 178.262 176.117 0.192 0.000 1.102 191 I CA 1.454 62.743 61.300 -0.019 0.000 1.385 191 I CB -0.887 37.051 38.000 -0.103 0.000 1.064 191 I HN 0.028 nan 8.210 nan 0.000 0.414 192 F N 1.648 121.526 119.950 -0.119 0.000 2.146 192 F HA -0.138 4.389 4.527 0.001 0.000 0.298 192 F C 2.902 178.504 175.800 -0.329 0.000 1.096 192 F CA 1.610 59.342 58.000 -0.446 0.000 1.275 192 F CB -1.853 36.766 39.000 -0.634 0.000 1.008 192 F HN 0.196 nan 8.300 nan 0.000 0.480 193 T N -2.176 112.424 114.554 0.076 0.000 2.904 193 T HA -0.221 4.130 4.350 0.001 0.000 0.267 193 T C 1.990 176.778 174.700 0.146 0.000 1.059 193 T CA 0.794 62.941 62.100 0.078 0.000 1.137 193 T CB -1.327 67.580 68.868 0.066 0.000 0.879 193 T HN 0.198 nan 8.240 nan 0.000 0.467 194 F N 2.815 122.807 119.950 0.071 0.000 2.091 194 F HA -0.006 4.522 4.527 0.002 0.000 0.299 194 F C 2.630 178.562 175.800 0.220 0.000 1.103 194 F CA 1.365 59.467 58.000 0.171 0.000 1.228 194 F CB -0.720 38.382 39.000 0.170 0.000 0.984 194 F HN 0.265 nan 8.300 nan 0.000 0.477 195 A N -0.023 123.034 122.820 0.395 0.000 1.933 195 A HA -0.195 4.126 4.320 0.001 0.000 0.218 195 A C 2.095 179.792 177.584 0.187 0.000 1.175 195 A CA 1.831 54.053 52.037 0.308 0.000 0.628 195 A CB -0.841 18.373 19.000 0.357 0.000 0.814 195 A HN 0.592 nan 8.150 nan 0.000 0.444 196 E N -0.577 119.715 120.200 0.153 0.000 2.150 196 E HA -0.174 4.177 4.350 0.001 0.000 0.193 196 E C 2.051 178.654 176.600 0.005 0.000 0.985 196 E CA 1.195 57.665 56.400 0.117 0.000 0.814 196 E CB -0.086 29.686 29.700 0.119 0.000 0.752 196 E HN 0.689 nan 8.360 nan 0.000 0.466 197 K N 0.171 120.516 120.400 -0.091 0.000 2.044 197 K HA -0.108 4.213 4.320 0.001 0.000 0.204 197 K C 1.464 177.863 176.600 -0.335 0.000 1.049 197 K CA 1.095 57.216 56.287 -0.276 0.000 0.945 197 K CB 0.065 32.286 32.500 -0.465 0.000 0.724 197 K HN 0.132 nan 8.250 nan 0.000 0.440 198 Y N 0.523 120.691 120.300 -0.220 0.000 2.509 198 Y HA 0.098 4.649 4.550 0.001 0.000 0.270 198 Y C 1.913 177.759 175.900 -0.091 0.000 1.103 198 Y CA -0.058 57.902 58.100 -0.233 0.000 1.278 198 Y CB 0.295 38.458 38.460 -0.494 0.000 1.087 198 Y HN -0.055 nan 8.280 nan 0.000 0.542 199 L N 0.500 121.802 121.223 0.132 0.000 2.043 199 L HA -0.193 4.148 4.340 0.001 0.000 0.212 199 L C -0.648 176.287 176.870 0.108 0.000 1.075 199 L CA 1.409 56.358 54.840 0.182 0.000 0.752 199 L CB -1.674 40.518 42.059 0.222 0.000 0.891 199 L HN 0.166 nan 8.230 nan 0.000 0.432 200 P HA -0.173 nan 4.420 nan 0.000 0.219 200 P C 1.372 178.648 177.300 -0.039 0.000 1.146 200 P CA 1.622 64.721 63.100 -0.001 0.000 0.808 200 P CB -0.035 31.655 31.700 -0.017 0.000 0.779 201 A N -1.071 121.735 122.820 -0.022 0.000 2.019 201 A HA -0.129 4.192 4.320 0.001 0.000 0.219 201 A C 1.739 179.283 177.584 -0.067 0.000 1.164 201 A CA 1.378 53.402 52.037 -0.022 0.000 0.644 201 A CB -1.307 17.721 19.000 0.048 0.000 0.805 201 A HN 0.115 nan 8.150 nan 0.000 0.449 202 L N -1.307 119.844 121.223 -0.121 0.000 2.592 202 L HA 0.300 4.641 4.340 0.001 0.000 0.227 202 L C 1.633 178.166 176.870 -0.562 0.000 1.127 202 L CA 0.943 55.604 54.840 -0.298 0.000 0.884 202 L CB -0.324 41.567 42.059 -0.281 0.000 1.065 202 L HN 0.591 nan 8.230 nan 0.000 0.457 203 G N -2.047 106.554 108.800 -0.332 0.000 2.141 203 G HA2 -0.315 3.646 3.960 0.001 0.000 0.242 203 G HA3 -0.315 3.646 3.960 0.001 0.000 0.242 203 G C -0.020 174.755 174.900 -0.209 0.000 0.982 203 G CA -0.093 44.839 45.100 -0.280 0.000 0.662 203 G HN 0.187 nan 8.290 nan 0.000 0.527 204 Y N 0.582 120.885 120.300 0.004 0.000 2.457 204 Y HA 0.760 5.311 4.550 0.002 0.000 0.333 204 Y C 0.859 176.760 175.900 0.002 0.000 1.119 204 Y CA -1.391 56.709 58.100 -0.002 0.000 1.143 204 Y CB 1.532 39.998 38.460 0.010 0.000 1.230 204 Y HN 0.145 nan 8.280 nan 0.000 0.469 205 S N 2.036 117.841 115.700 0.175 0.000 2.576 205 S HA 0.217 4.688 4.470 0.001 0.000 0.276 205 S C -0.221 174.430 174.600 0.084 0.000 1.339 205 S CA -0.912 57.340 58.200 0.087 0.000 1.039 205 S CB -0.002 63.222 63.200 0.042 0.000 0.902 205 S HN 0.628 nan 8.310 nan 0.000 0.516 206 K N 2.747 123.185 120.400 0.063 0.000 2.319 206 K HA 0.305 4.626 4.320 0.001 0.000 0.265 206 K C -0.414 176.201 176.600 0.024 0.000 1.000 206 K CA -0.389 55.942 56.287 0.074 0.000 0.943 206 K CB 0.372 32.916 32.500 0.073 0.000 0.950 206 K HN 0.382 nan 8.250 nan 0.000 0.485 207 R N 1.248 121.743 120.500 -0.008 0.000 2.720 207 R HA 0.319 4.660 4.340 0.001 0.000 0.272 207 R C -0.824 175.272 176.300 -0.340 0.000 0.991 207 R CA -0.887 55.093 56.100 -0.199 0.000 1.010 207 R CB 1.686 31.802 30.300 -0.307 0.000 1.141 207 R HN 0.503 nan 8.270 nan 0.000 0.494 208 V N 2.639 122.349 119.914 -0.340 0.000 2.673 208 V HA 0.062 4.183 4.120 0.001 0.000 0.303 208 V C -0.241 175.472 176.094 -0.635 0.000 1.046 208 V CA 0.423 62.536 62.300 -0.311 0.000 1.126 208 V CB 0.246 31.949 31.823 -0.201 0.000 0.934 208 V HN 0.632 nan 8.190 nan 0.000 0.487 209 H N 4.179 123.172 119.070 -0.129 0.000 2.609 209 H HA 0.623 5.180 4.556 0.001 0.000 0.344 209 H C -0.715 174.586 175.328 -0.044 0.000 1.040 209 H CA -0.588 55.327 56.048 -0.222 0.000 1.216 209 H CB 1.382 30.986 29.762 -0.264 0.000 1.529 209 H HN 0.470 nan 8.280 nan 0.000 0.519 210 L N 4.213 125.497 121.223 0.102 0.000 2.305 210 L HA 0.502 4.843 4.340 0.001 0.000 0.284 210 L C -0.638 176.458 176.870 0.377 0.000 1.013 210 L CA -0.384 54.605 54.840 0.249 0.000 0.819 210 L CB 1.183 43.412 42.059 0.285 0.000 1.227 210 L HN 0.534 nan 8.230 nan 0.000 0.417 211 M N 3.139 122.927 119.600 0.314 0.000 2.190 211 M HA 0.351 4.832 4.480 0.001 0.000 0.312 211 M C -0.494 175.927 176.300 0.202 0.000 0.990 211 M CA -0.571 54.874 55.300 0.242 0.000 0.927 211 M CB 1.898 34.622 32.600 0.207 0.000 1.571 211 M HN 0.427 nan 8.290 nan 0.000 0.427 212 N N 3.773 122.571 118.700 0.163 0.000 2.467 212 N HA 0.455 5.196 4.740 0.001 0.000 0.262 212 N C -2.457 173.076 175.510 0.038 0.000 1.234 212 N CA -1.385 51.754 53.050 0.148 0.000 0.952 212 N CB 0.755 39.330 38.487 0.146 0.000 1.158 212 N HN 0.251 nan 8.380 nan 0.000 0.463 213 P HA 0.120 nan 4.420 nan 0.000 0.273 213 P C -0.458 176.794 177.300 -0.080 0.000 1.250 213 P CA -0.175 62.907 63.100 -0.031 0.000 0.793 213 P CB 0.446 32.129 31.700 -0.028 0.000 1.011 214 M N 0.728 120.292 119.600 -0.061 0.000 2.201 214 M HA 0.163 4.644 4.480 0.001 0.000 0.345 214 M C -0.566 175.690 176.300 -0.074 0.000 1.352 214 M CA -0.520 54.744 55.300 -0.060 0.000 1.218 214 M CB -0.729 31.848 32.600 -0.039 0.000 1.512 214 M HN -0.008 nan 8.290 nan 0.000 0.447 215 V N 7.124 126.971 119.914 -0.111 0.000 2.461 215 V HA 0.266 4.387 4.120 0.001 0.000 0.275 215 V C -1.522 174.554 176.094 -0.029 0.000 1.047 215 V CA -1.257 60.968 62.300 -0.125 0.000 0.955 215 V CB 0.573 32.237 31.823 -0.264 0.000 0.988 215 V HN 0.643 nan 8.190 nan 0.000 0.471 216 P HA 0.182 nan 4.420 nan 0.000 0.269 216 P C 0.271 177.603 177.300 0.052 0.000 1.215 216 P CA 0.026 63.136 63.100 0.018 0.000 0.780 216 P CB 0.507 32.215 31.700 0.013 0.000 0.898 217 G N 1.008 109.839 108.800 0.051 0.000 2.544 217 G HA2 0.133 4.093 3.960 0.001 0.000 0.242 217 G HA3 0.133 4.093 3.960 0.001 0.000 0.242 217 G C 0.765 175.702 174.900 0.060 0.000 1.247 217 G CA -0.512 44.635 45.100 0.079 0.000 0.840 217 G HN 0.530 nan 8.290 nan 0.000 0.578 218 L N 1.204 122.456 121.223 0.049 0.000 2.027 218 L HA 0.097 4.438 4.340 0.001 0.000 0.206 218 L C 2.052 178.905 176.870 -0.027 0.000 1.074 218 L CA 2.166 56.987 54.840 -0.032 0.000 0.745 218 L CB -0.487 41.431 42.059 -0.233 0.000 0.898 218 L HN 0.624 nan 8.230 nan 0.000 0.433 219 T N -1.624 112.915 114.554 -0.026 0.000 2.821 219 T HA 0.692 5.043 4.350 0.001 0.000 0.307 219 T C 0.165 174.856 174.700 -0.016 0.000 1.034 219 T CA -0.217 61.874 62.100 -0.015 0.000 0.953 219 T CB 0.788 69.636 68.868 -0.032 0.000 0.968 219 T HN 0.771 nan 8.240 nan 0.000 0.462 220 G N 1.852 110.648 108.800 -0.008 0.000 2.384 220 G HA2 0.361 4.322 3.960 0.001 0.000 0.200 220 G HA3 0.361 4.322 3.960 0.001 0.000 0.200 220 G C -0.342 174.564 174.900 0.009 0.000 1.205 220 G CA -0.015 45.066 45.100 -0.031 0.000 1.116 220 G HN 1.857 nan 8.290 nan 0.000 0.547 230 S N 1.030 116.678 115.700 -0.086 0.000 2.522 230 S HA 0.110 4.581 4.470 0.001 0.000 0.227 230 S C 0.929 175.476 174.600 -0.089 0.000 0.986 230 S CA 0.271 58.428 58.200 -0.072 0.000 0.929 230 S CB -0.066 63.096 63.200 -0.064 0.000 0.769 230 S HN -0.053 nan 8.310 nan 0.000 0.529 231 K N 1.408 121.727 120.400 -0.135 0.000 2.118 231 K HA 0.422 4.743 4.320 0.001 0.000 0.264 231 K C -0.245 176.306 176.600 -0.082 0.000 1.000 231 K CA -0.590 55.602 56.287 -0.158 0.000 0.929 231 K CB 0.870 33.139 32.500 -0.384 0.000 1.021 231 K HN 0.261 nan 8.250 nan 0.000 0.463 232 I N 2.140 122.691 120.570 -0.032 0.000 2.363 232 I HA -0.040 4.130 4.170 0.001 0.000 0.292 232 I C 0.674 176.821 176.117 0.050 0.000 1.075 232 I CA -0.291 61.010 61.300 0.000 0.000 1.333 232 I CB 0.238 38.233 38.000 -0.009 0.000 1.415 232 I HN 0.466 nan 8.210 nan 0.000 0.502 233 D N 4.925 125.335 120.400 0.016 0.000 2.362 233 D HA 0.093 4.734 4.640 0.001 0.000 0.242 233 D C 1.095 177.406 176.300 0.018 0.000 1.132 233 D CA -0.094 53.912 54.000 0.010 0.000 0.907 233 D CB 1.077 41.850 40.800 -0.045 0.000 1.195 233 D HN 0.405 nan 8.370 nan 0.000 0.429 234 L N 2.041 123.257 121.223 -0.012 0.000 2.265 234 L HA -0.095 4.245 4.340 0.001 0.000 0.215 234 L C 1.607 178.458 176.870 -0.033 0.000 1.117 234 L CA 0.672 55.506 54.840 -0.011 0.000 0.782 234 L CB -0.246 41.740 42.059 -0.121 0.000 0.914 234 L HN 0.530 nan 8.230 nan 0.000 0.441 235 L N -1.524 119.664 121.223 -0.059 0.000 2.667 235 L HA 0.147 4.488 4.340 0.001 0.000 0.232 235 L C 0.049 176.922 176.870 0.004 0.000 1.138 235 L CA -0.414 54.404 54.840 -0.037 0.000 0.921 235 L CB -0.109 41.919 42.059 -0.052 0.000 1.180 235 L HN 0.056 nan 8.230 nan 0.000 0.487 236 D N 1.970 122.373 120.400 0.006 0.000 2.472 236 D HA 0.056 4.697 4.640 0.001 0.000 0.237 236 D C 0.542 176.856 176.300 0.023 0.000 1.141 236 D CA 0.143 54.149 54.000 0.010 0.000 0.875 236 D CB 0.800 41.603 40.800 0.005 0.000 1.192 236 D HN 0.118 nan 8.370 nan 0.000 0.450 237 R N 1.540 122.053 120.500 0.022 0.000 2.707 237 R HA 0.198 4.539 4.340 0.001 0.000 0.270 237 R C 1.162 177.476 176.300 0.024 0.000 1.083 237 R CA -0.332 55.784 56.100 0.027 0.000 1.182 237 R CB 0.476 30.791 30.300 0.026 0.000 1.084 237 R HN 0.181 nan 8.270 nan 0.000 0.528 238 K N 0.876 121.292 120.400 0.026 0.000 2.074 238 K HA -0.256 4.065 4.320 0.001 0.000 0.209 238 K C 1.556 178.166 176.600 0.017 0.000 1.048 238 K CA 2.457 58.758 56.287 0.023 0.000 0.926 238 K CB -0.121 32.394 32.500 0.025 0.000 0.713 238 K HN 0.626 nan 8.250 nan 0.000 0.444 239 E N 0.709 120.919 120.200 0.016 0.000 2.110 239 E HA -0.152 4.199 4.350 0.001 0.000 0.193 239 E C 1.594 178.199 176.600 0.009 0.000 0.988 239 E CA 1.214 57.622 56.400 0.013 0.000 0.804 239 E CB -0.002 29.706 29.700 0.013 0.000 0.745 239 E HN 0.269 nan 8.360 nan 0.000 0.458 240 D N -0.104 120.300 120.400 0.007 0.000 2.194 240 D HA -0.058 4.583 4.640 0.001 0.000 0.204 240 D C 1.980 178.279 176.300 -0.002 0.000 0.964 240 D CA 0.515 54.516 54.000 0.001 0.000 0.846 240 D CB 0.040 40.840 40.800 -0.000 0.000 0.962 240 D HN 0.042 nan 8.370 nan 0.000 0.490 241 V N 1.628 121.543 119.914 0.002 0.000 2.287 241 V HA -0.270 3.851 4.120 0.001 0.000 0.248 241 V C 2.552 178.643 176.094 -0.005 0.000 1.053 241 V CA 1.771 64.069 62.300 -0.003 0.000 1.027 241 V CB -0.464 31.362 31.823 0.005 0.000 0.646 241 V HN 0.162 nan 8.190 nan 0.000 0.447 242 K N 0.175 120.577 120.400 0.004 0.000 2.032 242 K HA -0.248 4.073 4.320 0.001 0.000 0.209 242 K C 2.387 178.990 176.600 0.004 0.000 1.048 242 K CA 1.760 58.050 56.287 0.006 0.000 0.927 242 K CB -0.232 32.275 32.500 0.011 0.000 0.712 242 K HN 0.233 nan 8.250 nan 0.000 0.441 243 K N 1.108 121.510 120.400 0.002 0.000 2.097 243 K HA -0.129 4.192 4.320 0.001 0.000 0.205 243 K C 1.841 178.439 176.600 -0.002 0.000 1.050 243 K CA 1.489 57.777 56.287 0.002 0.000 0.938 243 K CB 0.060 32.561 32.500 0.001 0.000 0.718 243 K HN 0.170 nan 8.250 nan 0.000 0.442 244 K N 0.415 120.810 120.400 -0.009 0.000 2.148 244 K HA -0.039 4.282 4.320 0.001 0.000 0.204 244 K C 2.195 178.786 176.600 -0.014 0.000 1.050 244 K CA 0.752 57.030 56.287 -0.015 0.000 0.942 244 K CB -0.002 32.484 32.500 -0.025 0.000 0.724 244 K HN 0.100 nan 8.250 nan 0.000 0.446 245 L N 0.716 121.929 121.223 -0.017 0.000 2.156 245 L HA -0.133 4.208 4.340 0.001 0.000 0.208 245 L C 1.865 178.738 176.870 0.004 0.000 1.095 245 L CA 0.824 55.654 54.840 -0.016 0.000 0.770 245 L CB -0.012 42.036 42.059 -0.018 0.000 0.914 245 L HN -0.016 nan 8.230 nan 0.000 0.439 246 K N 0.418 120.822 120.400 0.007 0.000 2.283 246 K HA -0.094 4.227 4.320 0.001 0.000 0.202 246 K C 1.695 178.304 176.600 0.015 0.000 1.048 246 K CA 1.048 57.343 56.287 0.013 0.000 0.948 246 K CB -0.121 32.386 32.500 0.012 0.000 0.742 246 K HN 0.263 nan 8.250 nan 0.000 0.458 247 K N 0.334 120.743 120.400 0.015 0.000 2.487 247 K HA 0.177 4.498 4.320 0.001 0.000 0.192 247 K C 0.417 177.046 176.600 0.047 0.000 1.027 247 K CA 0.032 56.334 56.287 0.025 0.000 1.054 247 K CB 0.264 32.775 32.500 0.019 0.000 0.824 247 K HN -0.008 nan 8.250 nan 0.000 0.510 248 A N 1.796 124.642 122.820 0.043 0.000 2.511 248 A HA 0.029 4.350 4.320 0.001 0.000 0.242 248 A C -0.325 177.337 177.584 0.130 0.000 1.069 248 A CA -0.183 51.898 52.037 0.073 0.000 0.763 248 A CB -0.268 18.756 19.000 0.041 0.000 1.001 248 A HN 0.278 nan 8.150 nan 0.000 0.498 249 F N 2.213 122.165 119.950 0.003 0.000 2.484 249 F HA 0.395 4.922 4.527 0.001 0.000 0.360 249 F C 0.390 176.206 175.800 0.028 0.000 1.101 249 F CA 0.171 58.181 58.000 0.016 0.000 1.251 249 F CB 0.702 39.709 39.000 0.013 0.000 1.132 249 F HN 0.579 nan 8.300 nan 0.000 0.570 250 C N 7.691 126.946 119.300 -0.075 0.000 3.226 250 C HA 0.216 4.677 4.460 0.001 0.000 0.365 250 C C -0.630 174.328 174.990 -0.053 0.000 1.027 250 C CA -0.710 58.326 59.018 0.030 0.000 1.319 250 C CB -0.801 26.983 27.740 0.074 0.000 1.718 250 C HN 0.950 nan 8.230 nan 0.000 0.554 251 E N 5.313 125.464 120.200 -0.081 0.000 2.289 251 E HA 0.351 4.702 4.350 0.001 0.000 0.278 251 E C -2.010 174.636 176.600 0.078 0.000 1.032 251 E CA -1.418 54.918 56.400 -0.106 0.000 0.854 251 E CB 1.072 30.718 29.700 -0.090 0.000 1.046 251 E HN 0.462 nan 8.360 nan 0.000 0.409 252 P HA 0.002 nan 4.420 nan 0.000 0.262 252 P C 0.501 177.687 177.300 -0.190 0.000 1.182 252 P CA 0.957 63.942 63.100 -0.191 0.000 0.761 252 P CB 0.570 32.145 31.700 -0.210 0.000 0.795 253 G N 2.222 110.768 108.800 -0.424 0.000 2.212 253 G HA2 -0.286 3.675 3.960 0.001 0.000 0.266 253 G HA3 -0.286 3.675 3.960 0.001 0.000 0.266 253 G C 0.455 175.421 174.900 0.110 0.000 0.978 253 G CA 0.043 45.023 45.100 -0.200 0.000 0.632 253 G HN 0.721 nan 8.290 nan 0.000 0.537 254 N N 0.628 119.499 118.700 0.284 0.000 2.402 254 N HA 0.377 5.118 4.740 0.001 0.000 0.252 254 N C 1.436 177.127 175.510 0.301 0.000 1.118 254 N CA 0.452 53.658 53.050 0.260 0.000 0.945 254 N CB 1.234 39.855 38.487 0.222 0.000 1.147 254 N HN 0.745 nan 8.380 nan 0.000 0.495 255 V N 0.593 120.634 119.914 0.212 0.000 3.644 255 V HA 0.319 4.440 4.120 0.001 0.000 0.267 255 V C 1.330 177.487 176.094 0.105 0.000 1.277 255 V CA 0.353 62.741 62.300 0.147 0.000 1.096 255 V CB 0.094 31.998 31.823 0.135 0.000 0.828 255 V HN 0.348 nan 8.190 nan 0.000 0.446 256 E N 1.588 121.849 120.200 0.101 0.000 2.250 256 E HA 0.161 4.511 4.350 0.001 0.000 0.192 256 E C 0.072 176.716 176.600 0.074 0.000 0.986 256 E CA 0.482 56.931 56.400 0.080 0.000 0.849 256 E CB 0.154 29.896 29.700 0.070 0.000 0.797 256 E HN 0.649 nan 8.360 nan 0.000 0.482 257 N N 1.618 120.370 118.700 0.088 0.000 2.648 257 N HA 0.111 4.852 4.740 0.001 0.000 0.261 257 N C -1.237 174.335 175.510 0.103 0.000 1.138 257 N CA -0.130 52.966 53.050 0.076 0.000 0.804 257 N CB 0.940 39.464 38.487 0.062 0.000 1.237 257 N HN -0.071 nan 8.380 nan 0.000 0.532 258 N N 0.664 119.412 118.700 0.080 0.000 2.599 258 N HA 0.183 4.923 4.740 0.001 0.000 0.283 258 N C 0.755 176.297 175.510 0.053 0.000 1.160 258 N CA -0.302 52.795 53.050 0.078 0.000 0.869 258 N CB 1.346 39.837 38.487 0.007 0.000 1.448 258 N HN 0.457 nan 8.380 nan 0.000 0.535 259 G N 1.336 110.181 108.800 0.074 0.000 2.443 259 G HA2 -0.108 3.853 3.960 0.001 0.000 0.219 259 G HA3 -0.108 3.853 3.960 0.001 0.000 0.219 259 G C 1.217 176.164 174.900 0.078 0.000 1.131 259 G CA 0.960 46.104 45.100 0.073 0.000 0.775 259 G HN 0.410 nan 8.290 nan 0.000 0.547 260 V N 0.796 120.732 119.914 0.036 0.000 2.323 260 V HA -0.050 4.070 4.120 0.001 0.000 0.244 260 V C 2.844 178.935 176.094 -0.004 0.000 1.041 260 V CA 1.126 63.435 62.300 0.014 0.000 1.025 260 V CB -0.480 31.329 31.823 -0.024 0.000 0.656 260 V HN 0.315 nan 8.190 nan 0.000 0.451 261 L N -0.043 121.129 121.223 -0.085 0.000 2.046 261 L HA -0.170 4.171 4.340 0.001 0.000 0.208 261 L C 2.659 179.544 176.870 0.025 0.000 1.077 261 L CA 1.632 56.439 54.840 -0.055 0.000 0.747 261 L CB -0.605 41.400 42.059 -0.090 0.000 0.896 261 L HN 0.308 nan 8.230 nan 0.000 0.432 262 S N -0.525 115.205 115.700 0.050 0.000 2.382 262 S HA -0.191 4.280 4.470 0.001 0.000 0.228 262 S C 1.766 176.432 174.600 0.109 0.000 1.027 262 S CA 1.290 59.540 58.200 0.085 0.000 0.991 262 S CB -0.328 62.934 63.200 0.103 0.000 0.823 262 S HN 0.337 nan 8.310 nan 0.000 0.469 263 F N 1.888 121.824 119.950 -0.023 0.000 2.186 263 F HA 0.025 4.553 4.527 0.002 0.000 0.299 263 F C 1.778 177.520 175.800 -0.096 0.000 1.090 263 F CA 0.894 58.878 58.000 -0.028 0.000 1.307 263 F CB -0.257 38.727 39.000 -0.026 0.000 1.019 263 F HN 0.120 nan 8.300 nan 0.000 0.489 264 I N 0.210 120.743 120.570 -0.063 0.000 2.179 264 I HA -0.330 3.841 4.170 0.001 0.000 0.242 264 I C 2.530 178.513 176.117 -0.223 0.000 1.088 264 I CA 1.632 62.768 61.300 -0.273 0.000 1.357 264 I CB -0.569 37.176 38.000 -0.425 0.000 1.051 264 I HN 0.058 nan 8.210 nan 0.000 0.409 265 K N 0.063 120.266 120.400 -0.330 0.000 2.063 265 K HA -0.208 4.113 4.320 0.001 0.000 0.208 265 K C 2.109 178.353 176.600 -0.594 0.000 1.048 265 K CA 1.513 57.370 56.287 -0.717 0.000 0.928 265 K CB -0.049 31.765 32.500 -1.142 0.000 0.713 265 K HN 0.444 nan 8.250 nan 0.000 0.442 266 H N -1.292 117.572 119.070 -0.342 0.000 2.562 266 H HA 0.068 4.625 4.556 0.001 0.000 0.267 266 H C 1.597 176.725 175.328 -0.334 0.000 0.959 266 H CA 0.916 56.785 56.048 -0.298 0.000 1.204 266 H CB 0.980 30.599 29.762 -0.238 0.000 1.430 266 H HN 0.054 nan 8.280 nan 0.000 0.545 267 V N -0.249 119.444 119.914 -0.369 0.000 3.029 267 V HA -0.014 4.107 4.120 0.001 0.000 0.230 267 V C 2.212 178.099 176.094 -0.344 0.000 1.254 267 V CA 0.254 62.267 62.300 -0.478 0.000 1.276 267 V CB 0.201 31.397 31.823 -1.046 0.000 1.080 267 V HN 0.085 nan 8.190 nan 0.000 0.495 268 L N -1.365 119.665 121.223 -0.322 0.000 2.168 268 L HA 0.071 4.412 4.340 0.001 0.000 0.203 268 L C 2.323 179.203 176.870 0.018 0.000 1.078 268 L CA 1.319 56.087 54.840 -0.120 0.000 0.780 268 L CB -0.442 41.592 42.059 -0.041 0.000 0.939 268 L HN 0.278 nan 8.230 nan 0.000 0.451 269 F N 1.711 121.590 119.950 -0.119 0.000 2.126 269 F HA -0.093 4.435 4.527 0.002 0.000 0.299 269 F C -0.473 175.313 175.800 -0.023 0.000 1.096 269 F CA 1.323 59.322 58.000 -0.001 0.000 1.255 269 F CB -1.311 37.667 39.000 -0.037 0.000 0.997 269 F HN 0.032 nan 8.300 nan 0.000 0.479 270 P HA -0.140 nan 4.420 nan 0.000 0.225 270 P C 1.907 179.222 177.300 0.025 0.000 1.148 270 P CA 1.264 64.392 63.100 0.048 0.000 0.779 270 P CB -0.138 31.519 31.700 -0.071 0.000 0.780 271 L N -0.599 120.629 121.223 0.008 0.000 1.990 271 L HA -0.185 4.156 4.340 0.001 0.000 0.213 271 L C 1.651 178.529 176.870 0.013 0.000 1.072 271 L CA 1.740 56.576 54.840 -0.006 0.000 0.755 271 L CB -0.574 41.476 42.059 -0.015 0.000 0.889 271 L HN 0.002 nan 8.230 nan 0.000 0.432 272 K N -1.633 118.784 120.400 0.029 0.000 2.564 272 K HA 0.231 4.551 4.320 0.001 0.000 0.201 272 K C 0.140 176.780 176.600 0.068 0.000 1.086 272 K CA 0.020 56.325 56.287 0.031 0.000 1.062 272 K CB 1.357 33.860 32.500 0.004 0.000 0.849 272 K HN -0.024 nan 8.250 nan 0.000 0.529 273 S N 2.165 117.945 115.700 0.133 0.000 3.706 273 S HA -0.202 4.269 4.470 0.001 0.000 0.363 273 S C -0.329 174.417 174.600 0.243 0.000 0.999 273 S CA 1.620 59.983 58.200 0.273 0.000 1.143 273 S CB -1.358 61.965 63.200 0.206 0.000 0.902 273 S HN 0.747 nan 8.310 nan 0.000 0.476 274 E N -0.741 119.425 120.200 -0.056 0.000 2.429 274 E HA 0.760 5.111 4.350 0.001 0.000 0.280 274 E C -1.181 174.995 176.600 -0.707 0.000 1.068 274 E CA -1.145 55.031 56.400 -0.374 0.000 0.837 274 E CB 1.058 30.689 29.700 -0.116 0.000 1.357 274 E HN 0.099 nan 8.360 nan 0.000 0.455 275 F N 1.037 120.509 119.950 -0.797 0.000 2.604 275 F HA 0.413 4.940 4.527 0.001 0.000 0.316 275 F C -1.826 173.903 175.800 -0.118 0.000 1.136 275 F CA -0.660 57.050 58.000 -0.483 0.000 0.989 275 F CB 2.063 40.715 39.000 -0.579 0.000 1.258 275 F HN 0.378 nan 8.300 nan 0.000 0.451 276 V N 6.902 126.348 119.914 -0.779 0.000 2.383 276 V HA 0.345 4.466 4.120 0.001 0.000 0.275 276 V C 0.007 175.767 176.094 -0.556 0.000 1.036 276 V CA -0.610 61.399 62.300 -0.485 0.000 0.889 276 V CB 1.078 32.683 31.823 -0.365 0.000 0.985 276 V HN 0.429 nan 8.190 nan 0.000 0.459 277 I N 6.142 126.646 120.570 -0.111 0.000 2.342 277 I HA 0.321 4.492 4.170 0.001 0.000 0.291 277 I C 0.093 176.203 176.117 -0.011 0.000 1.010 277 I CA -0.244 61.074 61.300 0.030 0.000 1.308 277 I CB 1.455 39.631 38.000 0.293 0.000 1.400 277 I HN 0.421 nan 8.210 nan 0.000 0.488 278 L N 7.470 128.684 121.223 -0.015 0.000 2.281 278 L HA 0.490 4.831 4.340 0.001 0.000 0.285 278 L C 0.284 177.175 176.870 0.037 0.000 1.074 278 L CA -0.254 54.585 54.840 -0.002 0.000 0.817 278 L CB 0.550 42.605 42.059 -0.006 0.000 1.168 278 L HN 0.563 nan 8.230 nan 0.000 0.434 279 R N 1.677 122.201 120.500 0.040 0.000 2.626 279 R HA 0.292 4.633 4.340 0.001 0.000 0.274 279 R C -1.399 174.953 176.300 0.086 0.000 1.031 279 R CA -0.797 55.342 56.100 0.065 0.000 0.898 279 R CB 1.870 32.203 30.300 0.055 0.000 1.222 279 R HN 0.464 nan 8.270 nan 0.000 0.455 280 D N 2.556 123.041 120.400 0.142 0.000 2.423 280 D HA -0.024 4.617 4.640 0.001 0.000 0.238 280 D C 0.886 177.238 176.300 0.087 0.000 1.142 280 D CA 0.168 54.243 54.000 0.126 0.000 0.884 280 D CB 0.947 41.863 40.800 0.193 0.000 1.199 280 D HN 0.480 nan 8.370 nan 0.000 0.438 281 E N 1.561 121.775 120.200 0.023 0.000 2.171 281 E HA -0.250 4.101 4.350 0.001 0.000 0.197 281 E C 1.642 178.199 176.600 -0.073 0.000 0.997 281 E CA 0.949 57.339 56.400 -0.017 0.000 0.810 281 E CB 0.015 29.696 29.700 -0.031 0.000 0.738 281 E HN 0.495 nan 8.360 nan 0.000 0.467 282 K N -0.275 120.036 120.400 -0.148 0.000 2.152 282 K HA -0.171 4.150 4.320 0.001 0.000 0.206 282 K C 1.101 177.387 176.600 -0.524 0.000 1.048 282 K CA 1.391 57.436 56.287 -0.405 0.000 0.933 282 K CB -0.108 32.066 32.500 -0.543 0.000 0.721 282 K HN 0.130 nan 8.250 nan 0.000 0.447 283 W N -0.672 120.625 121.300 -0.005 0.000 3.123 283 W HA 0.312 4.973 4.660 0.001 0.000 0.383 283 W C 0.822 177.318 176.519 -0.038 0.000 1.102 283 W CA -0.039 57.292 57.345 -0.023 0.000 1.865 283 W CB 1.199 30.622 29.460 -0.062 0.000 1.111 283 W HN 0.346 nan 8.180 nan 0.000 0.621 284 G N -0.448 108.408 108.800 0.094 0.000 2.260 284 G HA2 0.133 4.094 3.960 0.001 0.000 0.179 284 G HA3 0.133 4.094 3.960 0.001 0.000 0.179 284 G C 0.686 175.603 174.900 0.028 0.000 1.002 284 G CA -0.466 44.666 45.100 0.054 0.000 0.677 284 G HN 0.867 nan 8.290 nan 0.000 0.486 285 G N -0.078 108.745 108.800 0.038 0.000 2.796 285 G HA2 0.010 3.971 3.960 0.001 0.000 0.226 285 G HA3 0.010 3.971 3.960 0.001 0.000 0.226 285 G C -0.201 174.705 174.900 0.010 0.000 1.381 285 G CA 0.071 45.181 45.100 0.017 0.000 0.867 285 G HN 1.185 nan 8.290 nan 0.000 0.552 286 N N 0.490 119.183 118.700 -0.011 0.000 2.416 286 N HA 0.440 5.181 4.740 0.001 0.000 0.246 286 N C 0.336 175.810 175.510 -0.060 0.000 1.260 286 N CA 0.560 53.593 53.050 -0.028 0.000 0.897 286 N CB 1.046 39.505 38.487 -0.046 0.000 1.110 286 N HN 0.813 nan 8.380 nan 0.000 0.439 287 K N -0.133 120.217 120.400 -0.082 0.000 2.468 287 K HA 0.368 4.689 4.320 0.001 0.000 0.252 287 K C -1.392 175.055 176.600 -0.255 0.000 0.932 287 K CA -0.523 55.639 56.287 -0.208 0.000 0.794 287 K CB 1.121 33.440 32.500 -0.301 0.000 1.241 287 K HN 0.361 nan 8.250 nan 0.000 0.428 288 T N 3.604 117.989 114.554 -0.282 0.000 2.743 288 T HA 0.313 4.663 4.350 0.001 0.000 0.292 288 T C -1.070 173.480 174.700 -0.250 0.000 0.972 288 T CA -0.243 61.738 62.100 -0.198 0.000 0.967 288 T CB -0.015 68.773 68.868 -0.133 0.000 0.926 288 T HN 0.295 nan 8.240 nan 0.000 0.459 289 Y N 1.779 122.086 120.300 0.012 0.000 2.313 289 Y HA 0.322 4.872 4.550 0.001 0.000 0.332 289 Y C 1.922 177.923 175.900 0.167 0.000 1.071 289 Y CA -0.691 57.491 58.100 0.137 0.000 1.169 289 Y CB 1.081 39.710 38.460 0.281 0.000 1.192 289 Y HN 0.698 nan 8.280 nan 0.000 0.487 290 T N -1.200 113.564 114.554 0.351 0.000 3.054 290 T HA 0.647 4.998 4.350 0.001 0.000 0.255 290 T C 0.189 175.156 174.700 0.445 0.000 1.035 290 T CA 0.039 62.343 62.100 0.339 0.000 0.941 290 T CB 0.006 68.975 68.868 0.168 0.000 1.026 290 T HN 0.604 nan 8.240 nan 0.000 0.533 291 A N 0.237 123.348 122.820 0.484 0.000 2.427 291 A HA 0.607 4.928 4.320 0.001 0.000 0.298 291 A C 0.097 177.676 177.584 -0.008 0.000 1.036 291 A CA -0.879 51.268 52.037 0.184 0.000 0.701 291 A CB 0.728 19.791 19.000 0.105 0.000 1.250 291 A HN 0.178 nan 8.150 nan 0.000 0.412 292 Y N 2.938 122.777 120.300 -0.769 0.000 2.193 292 Y HA -0.188 4.362 4.550 0.001 0.000 0.285 292 Y C 2.033 177.773 175.900 -0.266 0.000 1.166 292 Y CA 3.010 60.633 58.100 -0.796 0.000 1.181 292 Y CB 0.082 37.982 38.460 -0.934 0.000 0.976 292 Y HN 0.533 nan 8.280 nan 0.000 0.520 293 V N 0.480 120.265 119.914 -0.216 0.000 2.568 293 V HA -0.265 3.856 4.120 0.001 0.000 0.253 293 V C 1.664 177.661 176.094 -0.161 0.000 1.072 293 V CA 2.628 64.820 62.300 -0.181 0.000 1.084 293 V CB -0.531 31.267 31.823 -0.042 0.000 0.676 293 V HN 0.477 nan 8.190 nan 0.000 0.469 294 D N -0.264 120.105 120.400 -0.052 0.000 2.144 294 D HA -0.116 4.525 4.640 0.001 0.000 0.200 294 D C 1.881 178.181 176.300 0.001 0.000 0.978 294 D CA 1.462 55.518 54.000 0.092 0.000 0.833 294 D CB -0.212 40.763 40.800 0.292 0.000 0.961 294 D HN 0.499 nan 8.370 nan 0.000 0.470 295 L N 1.325 122.350 121.223 -0.330 0.000 2.027 295 L HA -0.098 4.243 4.340 0.001 0.000 0.206 295 L C 2.105 178.716 176.870 -0.432 0.000 1.074 295 L CA 1.783 56.159 54.840 -0.773 0.000 0.745 295 L CB -0.595 41.016 42.059 -0.748 0.000 0.898 295 L HN -0.052 nan 8.230 nan 0.000 0.433 296 E N -0.313 119.565 120.200 -0.537 0.000 2.070 296 E HA -0.334 4.017 4.350 0.001 0.000 0.197 296 E C 2.282 178.828 176.600 -0.090 0.000 1.004 296 E CA 1.756 57.959 56.400 -0.328 0.000 0.805 296 E CB -0.175 29.286 29.700 -0.398 0.000 0.744 296 E HN 0.535 nan 8.360 nan 0.000 0.451 297 K N 0.106 120.459 120.400 -0.079 0.000 2.063 297 K HA -0.196 4.125 4.320 0.001 0.000 0.208 297 K C 1.681 178.299 176.600 0.031 0.000 1.048 297 K CA 1.917 58.203 56.287 -0.001 0.000 0.928 297 K CB -0.003 32.507 32.500 0.016 0.000 0.713 297 K HN 0.093 nan 8.250 nan 0.000 0.442 298 D N -0.255 120.174 120.400 0.049 0.000 2.144 298 D HA -0.125 4.516 4.640 0.001 0.000 0.200 298 D C 1.550 177.886 176.300 0.060 0.000 0.978 298 D CA 0.694 54.744 54.000 0.084 0.000 0.833 298 D CB -0.149 40.762 40.800 0.184 0.000 0.961 298 D HN 0.173 nan 8.370 nan 0.000 0.470 299 F N 1.436 121.344 119.950 -0.069 0.000 2.146 299 F HA -0.107 4.421 4.527 0.001 0.000 0.298 299 F C 2.197 177.982 175.800 -0.024 0.000 1.096 299 F CA 1.355 59.327 58.000 -0.047 0.000 1.275 299 F CB -0.100 38.855 39.000 -0.075 0.000 1.008 299 F HN -0.066 nan 8.300 nan 0.000 0.480 300 A N -0.016 122.850 122.820 0.077 0.000 1.972 300 A HA -0.018 4.303 4.320 0.001 0.000 0.219 300 A C 2.222 179.773 177.584 -0.054 0.000 1.169 300 A CA 1.433 53.482 52.037 0.020 0.000 0.635 300 A CB -1.360 17.671 19.000 0.051 0.000 0.810 300 A HN 0.414 nan 8.150 nan 0.000 0.446 301 A N -1.231 121.562 122.820 -0.046 0.000 2.206 301 A HA 0.223 4.544 4.320 0.001 0.000 0.211 301 A C 0.730 178.266 177.584 -0.081 0.000 1.158 301 A CA 0.928 52.941 52.037 -0.041 0.000 0.761 301 A CB -0.454 18.544 19.000 -0.002 0.000 0.801 301 A HN 0.593 nan 8.150 nan 0.000 0.473 302 E N -2.073 118.024 120.200 -0.171 0.000 2.694 302 E HA -0.181 4.170 4.350 0.001 0.000 0.272 302 E C 0.536 177.077 176.600 -0.098 0.000 1.040 302 E CA 0.498 56.771 56.400 -0.212 0.000 0.809 302 E CB -2.307 27.284 29.700 -0.183 0.000 1.389 302 E HN 0.989 nan 8.360 nan 0.000 0.413 303 V N -3.484 116.384 119.914 -0.076 0.000 3.578 303 V HA 0.288 4.409 4.120 0.001 0.000 0.290 303 V C 0.551 176.578 176.094 -0.111 0.000 1.376 303 V CA -0.081 62.188 62.300 -0.053 0.000 1.083 303 V CB 1.078 32.916 31.823 0.025 0.000 0.911 303 V HN 0.050 nan 8.190 nan 0.000 0.433 304 V N 2.008 121.867 119.914 -0.092 0.000 2.376 304 V HA 0.470 4.591 4.120 0.001 0.000 0.287 304 V C -0.268 175.810 176.094 -0.027 0.000 1.015 304 V CA -0.560 61.722 62.300 -0.029 0.000 0.834 304 V CB 0.787 32.730 31.823 0.200 0.000 1.001 304 V HN 0.606 nan 8.190 nan 0.000 0.428 305 H N 5.646 124.678 119.070 -0.063 0.000 2.629 305 H HA 0.152 4.709 4.556 0.001 0.000 0.357 305 H C -1.574 173.803 175.328 0.083 0.000 1.121 305 H CA -1.800 54.182 56.048 -0.110 0.000 1.406 305 H CB 1.167 30.819 29.762 -0.183 0.000 1.456 305 H HN 0.378 nan 8.280 nan 0.000 0.579 306 P HA -0.206 nan 4.420 nan 0.000 0.216 306 P C 1.682 179.085 177.300 0.172 0.000 1.153 306 P CA 1.750 65.013 63.100 0.271 0.000 0.858 306 P CB -0.017 31.770 31.700 0.145 0.000 0.789 307 G N -0.410 108.461 108.800 0.119 0.000 2.422 307 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 307 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 307 G C 1.224 176.189 174.900 0.107 0.000 1.146 307 G CA 0.937 46.090 45.100 0.090 0.000 0.769 307 G HN 0.194 nan 8.290 nan 0.000 0.547 308 D N -0.060 120.418 120.400 0.130 0.000 2.183 308 D HA -0.035 4.606 4.640 0.001 0.000 0.203 308 D C 2.390 178.778 176.300 0.146 0.000 0.969 308 D CA 0.234 54.302 54.000 0.114 0.000 0.842 308 D CB -0.198 40.646 40.800 0.074 0.000 0.957 308 D HN 0.226 nan 8.370 nan 0.000 0.484 309 L N 1.344 122.680 121.223 0.188 0.000 2.012 309 L HA -0.172 4.169 4.340 0.001 0.000 0.210 309 L C 2.008 178.976 176.870 0.163 0.000 1.073 309 L CA 1.791 56.750 54.840 0.197 0.000 0.748 309 L CB -0.184 41.981 42.059 0.176 0.000 0.891 309 L HN -0.145 nan 8.230 nan 0.000 0.431 310 K N -0.902 119.571 120.400 0.122 0.000 2.057 310 K HA -0.189 4.132 4.320 0.001 0.000 0.206 310 K C 2.011 178.666 176.600 0.091 0.000 1.050 310 K CA 1.490 57.829 56.287 0.088 0.000 0.935 310 K CB -0.338 32.200 32.500 0.063 0.000 0.715 310 K HN 0.317 nan 8.250 nan 0.000 0.439 311 N N 0.702 119.456 118.700 0.090 0.000 2.166 311 N HA -0.115 4.626 4.740 0.001 0.000 0.186 311 N C 1.511 177.071 175.510 0.084 0.000 1.019 311 N CA 1.505 54.599 53.050 0.074 0.000 0.856 311 N CB -0.009 38.517 38.487 0.065 0.000 0.993 311 N HN -0.024 nan 8.380 nan 0.000 0.426 312 S N -0.869 114.903 115.700 0.119 0.000 2.368 312 S HA -0.069 4.402 4.470 0.001 0.000 0.225 312 S C 2.035 176.787 174.600 0.254 0.000 1.030 312 S CA 0.995 59.269 58.200 0.123 0.000 0.999 312 S CB -0.308 62.989 63.200 0.162 0.000 0.844 312 S HN 0.174 nan 8.310 nan 0.000 0.459 313 V N 1.632 121.733 119.914 0.312 0.000 2.358 313 V HA -0.129 3.992 4.120 0.001 0.000 0.246 313 V C 2.551 178.736 176.094 0.153 0.000 1.047 313 V CA 1.836 64.307 62.300 0.284 0.000 1.035 313 V CB -0.642 31.285 31.823 0.174 0.000 0.658 313 V HN 0.374 nan 8.190 nan 0.000 0.452 314 E N 0.511 120.765 120.200 0.091 0.000 2.058 314 E HA -0.198 4.152 4.350 0.001 0.000 0.194 314 E C 2.069 178.700 176.600 0.053 0.000 0.997 314 E CA 1.908 58.339 56.400 0.050 0.000 0.801 314 E CB -0.464 29.259 29.700 0.037 0.000 0.746 314 E HN 0.334 nan 8.360 nan 0.000 0.450 315 V N 0.682 120.628 119.914 0.053 0.000 2.295 315 V HA -0.267 3.854 4.120 0.001 0.000 0.246 315 V C 2.367 178.485 176.094 0.040 0.000 1.049 315 V CA 1.968 64.286 62.300 0.031 0.000 1.024 315 V CB -0.983 30.842 31.823 0.003 0.000 0.648 315 V HN 0.470 nan 8.190 nan 0.000 0.447 316 A N -0.357 122.508 122.820 0.075 0.000 1.930 316 A HA -0.166 4.155 4.320 0.001 0.000 0.217 316 A C 2.140 179.771 177.584 0.078 0.000 1.175 316 A CA 1.952 54.043 52.037 0.091 0.000 0.627 316 A CB -0.540 18.586 19.000 0.210 0.000 0.815 316 A HN 0.452 nan 8.150 nan 0.000 0.443 317 L N 0.340 121.622 121.223 0.099 0.000 2.056 317 L HA -0.121 4.220 4.340 0.001 0.000 0.207 317 L C 1.787 178.679 176.870 0.037 0.000 1.078 317 L CA 2.109 56.988 54.840 0.065 0.000 0.749 317 L CB -0.819 41.267 42.059 0.045 0.000 0.901 317 L HN 0.307 nan 8.230 nan 0.000 0.433 318 N N -0.012 118.712 118.700 0.040 0.000 2.223 318 N HA -0.168 4.573 4.740 0.001 0.000 0.185 318 N C 1.720 177.254 175.510 0.040 0.000 1.016 318 N CA 1.114 54.188 53.050 0.040 0.000 0.863 318 N CB -0.078 38.429 38.487 0.034 0.000 0.983 318 N HN 0.480 nan 8.380 nan 0.000 0.429 319 K N 0.600 121.019 120.400 0.031 0.000 2.057 319 K HA -0.047 4.274 4.320 0.001 0.000 0.207 319 K C 2.073 178.692 176.600 0.031 0.000 1.049 319 K CA 0.663 56.966 56.287 0.026 0.000 0.931 319 K CB -0.121 32.388 32.500 0.014 0.000 0.714 319 K HN 0.176 nan 8.250 nan 0.000 0.440 320 L N 0.783 122.013 121.223 0.011 0.000 2.072 320 L HA -0.138 4.203 4.340 0.001 0.000 0.205 320 L C 2.218 179.156 176.870 0.113 0.000 1.079 320 L CA 0.941 55.783 54.840 0.004 0.000 0.752 320 L CB -0.164 41.773 42.059 -0.203 0.000 0.906 320 L HN 0.183 nan 8.230 nan 0.000 0.436 321 L N -1.136 120.156 121.223 0.116 0.000 2.240 321 L HA -0.140 4.201 4.340 0.001 0.000 0.211 321 L C 2.052 178.994 176.870 0.121 0.000 1.106 321 L CA 0.394 55.328 54.840 0.158 0.000 0.793 321 L CB -0.537 41.602 42.059 0.134 0.000 0.927 321 L HN 0.225 nan 8.230 nan 0.000 0.446 322 D N 0.627 121.082 120.400 0.092 0.000 2.092 322 D HA -0.143 4.497 4.640 0.001 0.000 0.193 322 D C -0.476 175.880 176.300 0.093 0.000 0.994 322 D CA 1.566 55.614 54.000 0.080 0.000 0.828 322 D CB -1.305 39.531 40.800 0.060 0.000 0.963 322 D HN 0.262 nan 8.370 nan 0.000 0.450 323 P HA -0.034 nan 4.420 nan 0.000 0.221 323 P C 1.848 179.233 177.300 0.143 0.000 1.150 323 P CA 0.775 63.938 63.100 0.105 0.000 0.800 323 P CB -0.019 31.739 31.700 0.097 0.000 0.787 324 I N -0.200 120.470 120.570 0.166 0.000 2.202 324 I HA -0.180 3.991 4.170 0.001 0.000 0.242 324 I C 2.806 179.071 176.117 0.246 0.000 1.091 324 I CA 1.302 62.731 61.300 0.215 0.000 1.368 324 I CB -0.575 37.520 38.000 0.158 0.000 1.058 324 I HN -0.166 nan 8.210 nan 0.000 0.410 325 R N 0.608 121.204 120.500 0.161 0.000 2.081 325 R HA -0.221 4.120 4.340 0.001 0.000 0.235 325 R C 2.261 178.660 176.300 0.166 0.000 1.131 325 R CA 1.722 57.912 56.100 0.151 0.000 0.960 325 R CB -0.362 29.998 30.300 0.100 0.000 0.856 325 R HN 0.440 nan 8.270 nan 0.000 0.436 326 E N 1.173 121.453 120.200 0.133 0.000 2.051 326 E HA -0.208 4.143 4.350 0.001 0.000 0.192 326 E C 1.675 178.337 176.600 0.104 0.000 0.991 326 E CA 1.376 57.838 56.400 0.103 0.000 0.799 326 E CB 0.185 29.932 29.700 0.077 0.000 0.748 326 E HN 0.157 nan 8.360 nan 0.000 0.449 327 K N -0.411 120.065 120.400 0.126 0.000 2.063 327 K HA -0.137 4.184 4.320 0.001 0.000 0.208 327 K C 1.618 178.205 176.600 -0.021 0.000 1.048 327 K CA 1.413 57.731 56.287 0.052 0.000 0.928 327 K CB -0.173 32.371 32.500 0.075 0.000 0.713 327 K HN 0.137 nan 8.250 nan 0.000 0.442 328 F N 0.368 120.337 119.950 0.031 0.000 2.811 328 F HA 0.015 4.543 4.527 0.001 0.000 0.301 328 F C 1.086 176.916 175.800 0.049 0.000 1.151 328 F CA 0.487 58.511 58.000 0.039 0.000 1.412 328 F CB -0.039 38.986 39.000 0.042 0.000 1.113 328 F HN 0.014 nan 8.300 nan 0.000 0.579 329 N N -0.788 118.001 118.700 0.148 0.000 2.235 329 N HA -0.001 4.740 4.740 0.001 0.000 0.209 329 N C 0.131 175.671 175.510 0.050 0.000 1.122 329 N CA -0.023 53.088 53.050 0.103 0.000 0.845 329 N CB 0.230 38.774 38.487 0.094 0.000 1.004 329 N HN 0.030 nan 8.380 nan 0.000 0.499 330 T N -2.499 112.060 114.554 0.010 0.000 2.897 330 T HA 0.238 4.589 4.350 0.001 0.000 0.294 330 T C -1.670 173.025 174.700 -0.008 0.000 1.004 330 T CA -1.723 60.372 62.100 -0.009 0.000 1.106 330 T CB 1.495 70.340 68.868 -0.038 0.000 0.949 330 T HN -0.171 nan 8.240 nan 0.000 0.520 331 P HA -0.262 nan 4.420 nan 0.000 0.219 331 P C 1.651 178.950 177.300 -0.000 0.000 1.158 331 P CA 2.142 65.246 63.100 0.007 0.000 0.895 331 P CB -0.292 31.410 31.700 0.003 0.000 0.792 332 A N -1.517 121.291 122.820 -0.021 0.000 1.930 332 A HA -0.117 4.204 4.320 0.001 0.000 0.217 332 A C 2.236 179.795 177.584 -0.041 0.000 1.175 332 A CA 1.421 53.441 52.037 -0.028 0.000 0.627 332 A CB -1.391 17.583 19.000 -0.042 0.000 0.815 332 A HN 0.153 nan 8.150 nan 0.000 0.443 333 L N -1.136 120.030 121.223 -0.094 0.000 2.249 333 L HA 0.003 4.344 4.340 0.001 0.000 0.207 333 L C 2.453 179.355 176.870 0.053 0.000 1.090 333 L CA 1.120 55.870 54.840 -0.150 0.000 0.802 333 L CB -0.296 41.421 42.059 -0.570 0.000 0.947 333 L HN 0.388 nan 8.230 nan 0.000 0.453 334 K N 0.947 121.388 120.400 0.069 0.000 2.063 334 K HA -0.236 4.084 4.320 0.001 0.000 0.208 334 K C 2.096 178.772 176.600 0.127 0.000 1.048 334 K CA 1.514 57.883 56.287 0.136 0.000 0.928 334 K CB 0.155 32.713 32.500 0.096 0.000 0.713 334 K HN 0.015 nan 8.250 nan 0.000 0.442 335 K N 0.777 121.226 120.400 0.081 0.000 2.009 335 K HA -0.164 4.157 4.320 0.001 0.000 0.210 335 K C 2.018 178.671 176.600 0.088 0.000 1.049 335 K CA 1.461 57.789 56.287 0.067 0.000 0.929 335 K CB -0.368 32.155 32.500 0.039 0.000 0.714 335 K HN 0.113 nan 8.250 nan 0.000 0.440 336 L N 0.439 121.726 121.223 0.106 0.000 2.042 336 L HA -0.174 4.167 4.340 0.001 0.000 0.210 336 L C 2.027 179.031 176.870 0.223 0.000 1.076 336 L CA 2.101 57.027 54.840 0.144 0.000 0.749 336 L CB -0.665 41.490 42.059 0.161 0.000 0.893 336 L HN 0.213 nan 8.230 nan 0.000 0.432 337 A N -1.610 121.412 122.820 0.337 0.000 1.933 337 A HA -0.189 4.132 4.320 0.001 0.000 0.218 337 A C 2.424 180.118 177.584 0.183 0.000 1.175 337 A CA 2.005 54.271 52.037 0.382 0.000 0.628 337 A CB -0.900 18.390 19.000 0.484 0.000 0.814 337 A HN 0.527 nan 8.150 nan 0.000 0.444 338 S N -0.594 115.188 115.700 0.137 0.000 2.371 338 S HA 0.055 4.526 4.470 0.001 0.000 0.224 338 S C 2.312 176.934 174.600 0.038 0.000 1.029 338 S CA 1.017 59.268 58.200 0.084 0.000 0.978 338 S CB -0.358 62.884 63.200 0.071 0.000 0.833 338 S HN 0.776 nan 8.310 nan 0.000 0.466 339 A N 1.590 124.423 122.820 0.022 0.000 1.873 339 A HA 0.125 4.446 4.320 0.001 0.000 0.215 339 A C 2.334 179.854 177.584 -0.107 0.000 1.186 339 A CA 1.676 53.699 52.037 -0.024 0.000 0.616 339 A CB -1.127 17.866 19.000 -0.012 0.000 0.823 339 A HN 0.512 nan 8.150 nan 0.000 0.442 340 A N -2.113 120.604 122.820 -0.172 0.000 2.019 340 A HA 0.058 4.379 4.320 0.001 0.000 0.219 340 A C 0.574 177.662 177.584 -0.828 0.000 1.164 340 A CA 1.126 52.867 52.037 -0.493 0.000 0.644 340 A CB -0.420 18.241 19.000 -0.564 0.000 0.805 340 A HN 0.601 nan 8.150 nan 0.000 0.449 341 Y N -0.756 119.467 120.300 -0.127 0.000 2.513 341 Y HA 0.353 4.904 4.550 0.001 0.000 0.341 341 Y C -2.406 173.451 175.900 -0.071 0.000 1.075 341 Y CA -2.889 55.138 58.100 -0.122 0.000 1.190 341 Y CB -0.133 38.212 38.460 -0.191 0.000 1.111 341 Y HN 0.080 nan 8.280 nan 0.000 0.644 342 P HA 0.000 nan 4.420 nan 0.000 0.216 342 P CA 0.000 63.116 63.100 0.027 0.000 0.800 342 P CB 0.000 31.702 31.700 0.004 0.000 0.726