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 3dle_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFXXXXXGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWXX XXXXXXXXXX XXXXXXXXEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEKE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.152 176.117 0.058 0.000 1.063 5 I CA 0.000 61.337 61.300 0.062 0.000 1.566 5 I CB 0.000 38.050 38.000 0.083 0.000 1.214 6 E N 2.776 123.007 120.200 0.052 0.000 2.405 6 E HA 0.536 4.889 4.350 0.004 0.000 0.253 6 E C -0.600 176.033 176.600 0.055 0.000 1.257 6 E CA 0.240 56.668 56.400 0.048 0.000 0.960 6 E CB 0.858 30.581 29.700 0.039 0.000 1.077 6 E HN 0.568 nan 8.360 nan 0.000 0.512 7 T N -1.786 112.798 114.554 0.051 0.000 2.841 7 T HA 0.510 4.862 4.350 0.004 0.000 0.285 7 T C -0.439 174.291 174.700 0.049 0.000 0.991 7 T CA -0.915 61.219 62.100 0.056 0.000 0.966 7 T CB 0.631 69.536 68.868 0.061 0.000 0.962 7 T HN 0.387 nan 8.240 nan 0.000 0.438 8 V N 1.951 121.891 119.914 0.044 0.000 2.583 8 V HA 0.632 4.754 4.120 0.004 0.000 0.287 8 V C -2.347 173.776 176.094 0.048 0.000 1.051 8 V CA -2.120 60.202 62.300 0.037 0.000 1.010 8 V CB 0.378 32.211 31.823 0.017 0.000 0.988 8 V HN 0.846 nan 8.190 nan 0.000 0.478 9 P HA 0.203 nan 4.420 nan 0.000 0.265 9 P C -0.539 176.798 177.300 0.061 0.000 1.222 9 P CA 0.172 63.311 63.100 0.065 0.000 0.767 9 P CB 1.000 32.739 31.700 0.065 0.000 0.801 10 V N 5.270 125.202 119.914 0.031 0.000 2.581 10 V HA 0.457 4.579 4.120 0.004 0.000 0.303 10 V C 0.511 176.596 176.094 -0.015 0.000 1.041 10 V CA -0.417 61.845 62.300 -0.064 0.000 0.907 10 V CB 1.928 33.571 31.823 -0.301 0.000 0.994 10 V HN 0.500 nan 8.190 nan 0.000 0.442 11 K N 2.977 123.396 120.400 0.031 0.000 2.466 11 K HA 0.669 4.991 4.320 0.004 0.000 0.260 11 K C -1.324 175.398 176.600 0.203 0.000 1.011 11 K CA -0.937 55.474 56.287 0.208 0.000 0.871 11 K CB 2.466 35.047 32.500 0.135 0.000 1.404 11 K HN 0.384 nan 8.250 nan 0.000 0.450 12 L N 1.680 123.016 121.223 0.187 0.000 2.456 12 L HA 0.286 4.628 4.340 0.004 0.000 0.257 12 L C 0.416 177.284 176.870 -0.002 0.000 1.162 12 L CA -0.462 54.404 54.840 0.043 0.000 0.808 12 L CB 0.461 42.426 42.059 -0.156 0.000 1.136 12 L HN 0.415 nan 8.230 nan 0.000 0.466 13 K N 1.404 121.784 120.400 -0.034 0.000 2.336 13 K HA 0.119 4.441 4.320 0.004 0.000 0.262 13 K C -2.255 174.329 176.600 -0.027 0.000 0.992 13 K CA -1.376 54.884 56.287 -0.045 0.000 0.927 13 K CB -0.078 32.390 32.500 -0.053 0.000 0.956 13 K HN 0.270 nan 8.250 nan 0.000 0.495 14 P HA -0.094 nan 4.420 nan 0.000 0.260 14 P C 0.440 177.736 177.300 -0.007 0.000 1.185 14 P CA 1.153 64.248 63.100 -0.009 0.000 0.763 14 P CB 0.325 32.019 31.700 -0.010 0.000 0.776 15 G N 2.525 111.325 108.800 0.001 0.000 2.225 15 G HA2 -0.226 3.736 3.960 0.004 0.000 0.254 15 G HA3 -0.226 3.736 3.960 0.004 0.000 0.254 15 G C 0.174 175.073 174.900 -0.002 0.000 0.988 15 G CA -0.407 44.695 45.100 0.004 0.000 0.625 15 G HN 0.398 nan 8.290 nan 0.000 0.527 16 M N 1.221 120.809 119.600 -0.020 0.000 2.211 16 M HA 0.531 5.014 4.480 0.004 0.000 0.356 16 M C 0.065 176.327 176.300 -0.063 0.000 1.216 16 M CA -0.656 54.620 55.300 -0.039 0.000 1.134 16 M CB 0.928 33.493 32.600 -0.058 0.000 1.564 16 M HN 0.284 nan 8.290 nan 0.000 0.463 17 D N 0.943 121.318 120.400 -0.042 0.000 2.326 17 D HA 0.610 5.252 4.640 0.004 0.000 0.248 17 D C 0.234 176.455 176.300 -0.132 0.000 1.001 17 D CA -0.164 53.825 54.000 -0.018 0.000 0.961 17 D CB 1.365 42.228 40.800 0.106 0.000 1.183 17 D HN 0.688 nan 8.370 nan 0.000 0.502 18 G N 0.733 109.373 108.800 -0.267 0.000 2.699 18 G HA2 0.294 4.256 3.960 0.004 0.000 0.246 18 G HA3 0.294 4.256 3.960 0.004 0.000 0.246 18 G C -2.163 172.723 174.900 -0.023 0.000 1.219 18 G CA -0.796 43.991 45.100 -0.522 0.000 0.866 18 G HN 0.505 nan 8.290 nan 0.000 0.572 19 P HA 0.264 nan 4.420 nan 0.000 0.275 19 P C -0.897 176.537 177.300 0.224 0.000 1.228 19 P CA -0.172 62.999 63.100 0.118 0.000 0.786 19 P CB 1.201 32.962 31.700 0.100 0.000 0.927 20 K N 1.456 121.952 120.400 0.160 0.000 3.301 20 K HA 0.283 4.605 4.320 0.004 0.000 0.170 20 K C -0.659 175.992 176.600 0.084 0.000 1.061 20 K CA -0.456 55.909 56.287 0.131 0.000 0.807 20 K CB 1.026 33.592 32.500 0.109 0.000 0.889 20 K HN 0.207 nan 8.250 nan 0.000 0.564 21 V N 2.134 122.092 119.914 0.073 0.000 2.546 21 V HA 0.164 4.286 4.120 0.004 0.000 0.284 21 V C 0.454 176.555 176.094 0.011 0.000 1.050 21 V CA -0.720 61.613 62.300 0.056 0.000 0.981 21 V CB 0.858 32.712 31.823 0.052 0.000 0.990 21 V HN 0.440 nan 8.190 nan 0.000 0.474 22 K N 2.920 123.337 120.400 0.029 0.000 2.185 22 K HA 0.504 4.827 4.320 0.004 0.000 0.271 22 K C -0.288 176.259 176.600 -0.089 0.000 1.013 22 K CA -0.739 55.546 56.287 -0.003 0.000 0.943 22 K CB 1.059 33.584 32.500 0.043 0.000 0.998 22 K HN 0.496 nan 8.250 nan 0.000 0.468 23 Q N 2.832 122.549 119.800 -0.138 0.000 2.296 23 Q HA 0.117 4.459 4.340 0.004 0.000 0.262 23 Q C -1.530 174.408 176.000 -0.104 0.000 0.981 23 Q CA -0.156 55.479 55.803 -0.280 0.000 0.905 23 Q CB 0.334 28.964 28.738 -0.179 0.000 1.186 23 Q HN 0.587 nan 8.270 nan 0.000 0.399 24 W N 4.571 125.891 121.300 0.033 0.000 2.261 24 W HA 0.556 5.218 4.660 0.004 0.000 0.323 24 W C -2.181 174.311 176.519 -0.045 0.000 1.243 24 W CA -2.792 54.545 57.345 -0.014 0.000 1.210 24 W CB -0.597 28.844 29.460 -0.032 0.000 1.149 24 W HN 0.533 nan 8.180 nan 0.000 0.562 25 P HA -0.016 nan 4.420 nan 0.000 0.262 25 P C -0.572 176.773 177.300 0.075 0.000 1.182 25 P CA 0.473 63.619 63.100 0.075 0.000 0.761 25 P CB 0.968 32.678 31.700 0.016 0.000 0.795 26 L N 2.441 123.689 121.223 0.041 0.000 2.322 26 L HA 0.443 4.785 4.340 0.004 0.000 0.269 26 L C 1.353 178.208 176.870 -0.024 0.000 1.012 26 L CA -0.873 53.978 54.840 0.019 0.000 0.815 26 L CB 1.830 43.902 42.059 0.023 0.000 1.295 26 L HN 0.378 nan 8.230 nan 0.000 0.438 27 T N -3.244 111.284 114.554 -0.043 0.000 2.882 27 T HA 0.089 4.441 4.350 0.004 0.000 0.287 27 T C 0.856 175.514 174.700 -0.069 0.000 1.014 27 T CA -0.486 61.587 62.100 -0.044 0.000 1.049 27 T CB 1.551 70.401 68.868 -0.029 0.000 1.001 27 T HN 0.767 nan 8.240 nan 0.000 0.525 28 E N 0.543 120.710 120.200 -0.055 0.000 2.070 28 E HA -0.273 4.080 4.350 0.004 0.000 0.197 28 E C 1.944 178.475 176.600 -0.116 0.000 1.004 28 E CA 1.747 58.107 56.400 -0.068 0.000 0.805 28 E CB -0.108 29.567 29.700 -0.041 0.000 0.744 28 E HN 0.927 nan 8.360 nan 0.000 0.451 29 E N 0.324 120.457 120.200 -0.112 0.000 2.130 29 E HA -0.251 4.101 4.350 0.004 0.000 0.196 29 E C 1.845 178.167 176.600 -0.463 0.000 0.998 29 E CA 1.528 57.823 56.400 -0.176 0.000 0.806 29 E CB 0.107 29.789 29.700 -0.031 0.000 0.738 29 E HN 0.175 nan 8.360 nan 0.000 0.459 30 K N -0.028 120.111 120.400 -0.435 0.000 2.076 30 K HA -0.031 4.291 4.320 0.004 0.000 0.204 30 K C 2.269 178.648 176.600 -0.368 0.000 1.051 30 K CA 1.057 57.002 56.287 -0.570 0.000 0.949 30 K CB -0.041 32.288 32.500 -0.284 0.000 0.726 30 K HN 0.215 nan 8.250 nan 0.000 0.443 31 I N 1.712 122.152 120.570 -0.216 0.000 2.179 31 I HA -0.304 3.869 4.170 0.004 0.000 0.242 31 I C 2.183 178.209 176.117 -0.152 0.000 1.088 31 I CA 1.431 62.648 61.300 -0.138 0.000 1.357 31 I CB -0.208 37.742 38.000 -0.084 0.000 1.051 31 I HN 0.122 nan 8.210 nan 0.000 0.409 32 K N 0.800 121.094 120.400 -0.177 0.000 2.063 32 K HA -0.198 4.124 4.320 0.004 0.000 0.208 32 K C 2.240 178.731 176.600 -0.182 0.000 1.048 32 K CA 1.627 57.825 56.287 -0.149 0.000 0.928 32 K CB -0.291 32.127 32.500 -0.136 0.000 0.713 32 K HN 0.349 nan 8.250 nan 0.000 0.442 33 A N 1.246 123.869 122.820 -0.329 0.000 1.898 33 A HA -0.115 4.207 4.320 0.004 0.000 0.216 33 A C 2.108 179.582 177.584 -0.185 0.000 1.181 33 A CA 1.200 53.029 52.037 -0.347 0.000 0.620 33 A CB -0.550 17.965 19.000 -0.808 0.000 0.819 33 A HN 0.156 nan 8.150 nan 0.000 0.442 34 L N -0.656 120.464 121.223 -0.171 0.000 2.141 34 L HA -0.128 4.215 4.340 0.004 0.000 0.209 34 L C 2.494 179.339 176.870 -0.042 0.000 1.094 34 L CA 0.685 55.474 54.840 -0.085 0.000 0.763 34 L CB -0.475 41.549 42.059 -0.058 0.000 0.908 34 L HN 0.232 nan 8.230 nan 0.000 0.437 35 V N -0.092 119.798 119.914 -0.040 0.000 2.261 35 V HA -0.301 3.821 4.120 0.004 0.000 0.246 35 V C 2.435 178.521 176.094 -0.013 0.000 1.047 35 V CA 1.893 64.193 62.300 -0.001 0.000 1.015 35 V CB -0.384 31.431 31.823 -0.012 0.000 0.642 35 V HN 0.452 nan 8.190 nan 0.000 0.446 36 E N -0.306 119.874 120.200 -0.034 0.000 2.038 36 E HA -0.223 4.129 4.350 0.004 0.000 0.195 36 E C 2.203 178.788 176.600 -0.025 0.000 1.000 36 E CA 1.718 58.105 56.400 -0.022 0.000 0.803 36 E CB -0.231 29.458 29.700 -0.018 0.000 0.750 36 E HN 0.547 nan 8.360 nan 0.000 0.448 37 I N 0.655 121.207 120.570 -0.030 0.000 2.163 37 I HA -0.356 3.816 4.170 0.004 0.000 0.243 37 I C 2.543 178.610 176.117 -0.083 0.000 1.085 37 I CA 0.899 62.179 61.300 -0.033 0.000 1.347 37 I CB -0.249 37.738 38.000 -0.022 0.000 1.044 37 I HN 0.269 nan 8.210 nan 0.000 0.408 38 C N 0.074 119.306 119.300 -0.112 0.000 2.440 38 C HA -0.128 4.334 4.460 0.004 0.000 0.278 38 C C 2.994 177.868 174.990 -0.194 0.000 1.295 38 C CA 1.376 60.249 59.018 -0.242 0.000 1.738 38 C CB -1.083 26.467 27.740 -0.317 0.000 1.987 38 C HN 0.522 nan 8.230 nan 0.000 0.492 39 T N 0.712 115.230 114.554 -0.061 0.000 2.684 39 T HA -0.226 4.126 4.350 0.004 0.000 0.267 39 T C 1.722 176.395 174.700 -0.045 0.000 1.036 39 T CA 2.030 64.122 62.100 -0.013 0.000 1.148 39 T CB -0.367 68.505 68.868 0.006 0.000 0.863 39 T HN 0.561 nan 8.240 nan 0.000 0.436 40 E N 0.954 121.123 120.200 -0.052 0.000 2.153 40 E HA -0.028 4.324 4.350 0.004 0.000 0.194 40 E C 1.999 178.549 176.600 -0.084 0.000 0.988 40 E CA 1.203 57.574 56.400 -0.049 0.000 0.811 40 E CB -0.387 29.296 29.700 -0.028 0.000 0.746 40 E HN 0.511 nan 8.360 nan 0.000 0.466 41 M N -0.333 119.183 119.600 -0.141 0.000 2.349 41 M HA -0.027 4.455 4.480 0.004 0.000 0.266 41 M C 2.198 178.379 176.300 -0.198 0.000 1.076 41 M CA 1.106 56.279 55.300 -0.213 0.000 1.126 41 M CB -0.012 32.402 32.600 -0.310 0.000 1.392 41 M HN 0.134 nan 8.290 nan 0.000 0.440 42 E N 0.802 120.907 120.200 -0.159 0.000 2.072 42 E HA -0.174 4.179 4.350 0.004 0.000 0.190 42 E C 1.802 178.369 176.600 -0.055 0.000 0.982 42 E CA 1.053 57.401 56.400 -0.088 0.000 0.803 42 E CB 0.234 29.937 29.700 0.004 0.000 0.755 42 E HN 0.396 nan 8.360 nan 0.000 0.453 43 K N 0.420 120.791 120.400 -0.048 0.000 2.057 43 K HA -0.138 4.185 4.320 0.004 0.000 0.207 43 K C 1.640 178.218 176.600 -0.037 0.000 1.049 43 K CA 1.354 57.622 56.287 -0.032 0.000 0.931 43 K CB -0.026 32.460 32.500 -0.024 0.000 0.714 43 K HN 0.175 nan 8.250 nan 0.000 0.440 44 E N -0.145 120.022 120.200 -0.055 0.000 2.485 44 E HA 0.002 4.355 4.350 0.004 0.000 0.194 44 E C 0.707 177.271 176.600 -0.060 0.000 1.098 44 E CA 0.221 56.591 56.400 -0.051 0.000 0.878 44 E CB 0.075 29.738 29.700 -0.062 0.000 0.939 44 E HN 0.477 nan 8.360 nan 0.000 0.503 45 G N 1.868 110.631 108.800 -0.061 0.000 2.180 45 G HA2 -0.399 3.563 3.960 0.004 0.000 0.263 45 G HA3 -0.399 3.563 3.960 0.004 0.000 0.263 45 G C 0.972 175.825 174.900 -0.078 0.000 0.989 45 G CA 1.086 46.154 45.100 -0.054 0.000 0.692 45 G HN 0.273 nan 8.290 nan 0.000 0.526 46 K N -0.376 119.936 120.400 -0.147 0.000 2.155 46 K HA 0.296 4.618 4.320 0.004 0.000 0.203 46 K C 1.438 177.913 176.600 -0.209 0.000 1.052 46 K CA 1.450 57.617 56.287 -0.201 0.000 0.948 46 K CB 0.029 32.284 32.500 -0.409 0.000 0.728 46 K HN 0.846 nan 8.250 nan 0.000 0.448 47 I N -4.004 116.421 120.570 -0.242 0.000 2.969 47 I HA 0.464 4.636 4.170 0.004 0.000 0.307 47 I C -1.121 174.950 176.117 -0.077 0.000 1.149 47 I CA -0.992 60.161 61.300 -0.246 0.000 1.008 47 I CB 2.704 40.417 38.000 -0.478 0.000 1.232 47 I HN -0.341 nan 8.210 nan 0.000 0.435 48 S N 1.920 117.625 115.700 0.008 0.000 2.536 48 S HA 0.463 4.935 4.470 0.004 0.000 0.287 48 S C -0.756 173.866 174.600 0.037 0.000 1.101 48 S CA -0.977 57.250 58.200 0.045 0.000 0.950 48 S CB 1.923 65.115 63.200 -0.013 0.000 1.056 48 S HN 0.522 nan 8.310 nan 0.000 0.481 49 K N 2.054 122.414 120.400 -0.066 0.000 2.436 49 K HA 0.301 4.623 4.320 0.004 0.000 0.275 49 K C 0.049 176.519 176.600 -0.215 0.000 0.999 49 K CA 0.138 56.238 56.287 -0.311 0.000 0.980 49 K CB 0.158 32.457 32.500 -0.335 0.000 0.919 49 K HN 0.618 nan 8.250 nan 0.000 0.484 50 I N -1.935 118.483 120.570 -0.254 0.000 2.957 50 I HA 0.580 4.752 4.170 0.004 0.000 0.310 50 I C 0.350 176.369 176.117 -0.163 0.000 1.063 50 I CA -1.127 60.069 61.300 -0.173 0.000 1.033 50 I CB 1.778 39.687 38.000 -0.151 0.000 1.230 50 I HN 0.534 nan 8.210 nan 0.000 0.447 51 G N 1.293 110.019 108.800 -0.123 0.000 2.557 51 G HA2 0.480 4.442 3.960 0.004 0.000 0.292 51 G HA3 0.480 4.442 3.960 0.004 0.000 0.292 51 G C -1.736 173.099 174.900 -0.109 0.000 1.237 51 G CA -1.182 43.852 45.100 -0.111 0.000 0.978 51 G HN 0.640 nan 8.290 nan 0.000 0.498 52 P HA -0.018 nan 4.420 nan 0.000 0.236 52 P C 1.093 178.335 177.300 -0.096 0.000 1.177 52 P CA 0.689 63.732 63.100 -0.094 0.000 0.773 52 P CB 0.330 31.981 31.700 -0.082 0.000 0.878 53 E N -0.306 119.839 120.200 -0.092 0.000 2.511 53 E HA -0.070 4.283 4.350 0.004 0.000 0.196 53 E C 0.161 176.690 176.600 -0.119 0.000 1.066 53 E CA 0.208 56.551 56.400 -0.094 0.000 0.871 53 E CB -0.726 28.930 29.700 -0.075 0.000 0.863 53 E HN 0.107 nan 8.360 nan 0.000 0.520 54 N N 2.262 120.889 118.700 -0.123 0.000 2.527 54 N HA 0.120 4.862 4.740 0.004 0.000 0.236 54 N C -1.775 173.625 175.510 -0.184 0.000 0.999 54 N CA -1.816 51.152 53.050 -0.136 0.000 0.935 54 N CB 1.610 40.054 38.487 -0.072 0.000 1.132 54 N HN -0.069 nan 8.380 nan 0.000 0.511 55 P HA 0.032 nan 4.420 nan 0.000 0.240 55 P C -0.220 176.911 177.300 -0.280 0.000 1.190 55 P CA 0.317 63.217 63.100 -0.333 0.000 0.781 55 P CB 0.227 31.680 31.700 -0.412 0.000 0.931 56 Y N 1.251 121.555 120.300 0.007 0.000 2.357 56 Y HA 0.403 4.955 4.550 0.004 0.000 0.340 56 Y C 1.077 176.988 175.900 0.018 0.000 1.260 56 Y CA -0.011 58.109 58.100 0.032 0.000 1.425 56 Y CB 0.007 38.511 38.460 0.073 0.000 1.326 56 Y HN -0.045 nan 8.280 nan 0.000 0.580 57 N N -1.109 117.717 118.700 0.211 0.000 2.815 57 N HA 0.431 5.173 4.740 0.004 0.000 0.253 57 N C -1.917 173.645 175.510 0.086 0.000 1.202 57 N CA -0.447 52.671 53.050 0.114 0.000 0.925 57 N CB 1.608 40.122 38.487 0.045 0.000 1.622 57 N HN 0.554 nan 8.380 nan 0.000 0.497 58 T N 2.671 117.252 114.554 0.046 0.000 2.916 58 T HA 0.567 4.920 4.350 0.004 0.000 0.298 58 T C -2.856 171.741 174.700 -0.170 0.000 1.031 58 T CA -0.926 61.135 62.100 -0.064 0.000 0.993 58 T CB 2.097 70.877 68.868 -0.147 0.000 1.045 58 T HN 0.349 nan 8.240 nan 0.000 0.454 59 P HA 0.406 nan 4.420 nan 0.000 0.275 59 P C -0.926 176.154 177.300 -0.365 0.000 1.228 59 P CA -0.349 62.434 63.100 -0.527 0.000 0.786 59 P CB 1.211 32.180 31.700 -1.219 0.000 0.927 60 V N 3.987 123.727 119.914 -0.290 0.000 3.078 60 V HA 0.827 4.949 4.120 0.004 0.000 0.311 60 V C -1.079 175.034 176.094 0.031 0.000 1.138 60 V CA -0.642 61.503 62.300 -0.258 0.000 1.007 60 V CB 1.692 33.321 31.823 -0.324 0.000 1.045 60 V HN 0.674 nan 8.190 nan 0.000 0.432 61 F N 2.223 122.139 119.950 -0.056 0.000 2.926 61 F HA 0.948 5.477 4.527 0.004 0.000 0.321 61 F C -0.692 175.114 175.800 0.011 0.000 1.168 61 F CA -0.668 57.335 58.000 0.005 0.000 0.890 61 F CB 1.025 40.098 39.000 0.121 0.000 1.357 61 F HN 0.739 nan 8.300 nan 0.000 0.468 62 A N 1.222 124.206 122.820 0.273 0.000 2.355 62 A HA 0.896 5.218 4.320 0.004 0.000 0.317 62 A C -0.753 177.120 177.584 0.480 0.000 1.094 62 A CA -0.666 51.531 52.037 0.266 0.000 0.764 62 A CB 1.065 20.150 19.000 0.142 0.000 1.230 62 A HN 1.171 nan 8.150 nan 0.000 0.448 63 I N -1.654 119.154 120.570 0.396 0.000 3.516 63 I HA 0.853 5.025 4.170 0.004 0.000 0.297 63 I C -1.022 175.141 176.117 0.076 0.000 1.139 63 I CA -1.398 60.061 61.300 0.266 0.000 1.020 63 I CB 2.297 40.438 38.000 0.235 0.000 1.341 63 I HN 0.514 nan 8.210 nan 0.000 0.490 64 K N 0.970 121.322 120.400 -0.080 0.000 2.651 64 K HA 0.291 4.613 4.320 0.004 0.000 0.259 64 K C -0.855 175.666 176.600 -0.132 0.000 1.017 64 K CA -0.714 55.447 56.287 -0.210 0.000 0.897 64 K CB 2.293 34.513 32.500 -0.466 0.000 1.262 64 K HN 0.669 nan 8.250 nan 0.000 0.460 65 K N 1.490 121.828 120.400 -0.104 0.000 2.218 65 K HA 0.214 4.536 4.320 0.004 0.000 0.214 65 K C 1.084 177.628 176.600 -0.094 0.000 1.033 65 K CA -0.138 56.091 56.287 -0.097 0.000 0.949 65 K CB 0.196 32.635 32.500 -0.101 0.000 0.993 65 K HN 0.119 nan 8.250 nan 0.000 0.464 66 K N 0.927 121.275 120.400 -0.087 0.000 2.102 66 K HA 0.102 4.424 4.320 0.004 0.000 0.206 66 K C 0.396 176.950 176.600 -0.077 0.000 1.031 66 K CA 0.127 56.370 56.287 -0.073 0.000 0.962 66 K CB -0.099 32.363 32.500 -0.063 0.000 0.811 66 K HN 0.137 nan 8.250 nan 0.000 0.453 67 D N 0.636 120.988 120.400 -0.080 0.000 2.390 67 D HA 0.010 4.652 4.640 0.004 0.000 0.236 67 D C 0.733 176.962 176.300 -0.119 0.000 1.189 67 D CA 0.309 54.260 54.000 -0.082 0.000 0.887 67 D CB 1.528 42.286 40.800 -0.069 0.000 1.198 67 D HN 0.028 nan 8.370 nan 0.000 0.444 68 S N 0.202 115.837 115.700 -0.108 0.000 2.346 68 S HA -0.062 4.410 4.470 0.004 0.000 0.204 68 S C 1.975 176.470 174.600 -0.176 0.000 1.008 68 S CA 0.365 58.484 58.200 -0.134 0.000 0.925 68 S CB -0.262 62.886 63.200 -0.086 0.000 0.903 68 S HN 0.505 nan 8.310 nan 0.000 0.537 69 T N 2.804 117.293 114.554 -0.109 0.000 2.833 69 T HA 0.008 4.360 4.350 0.004 0.000 0.269 69 T C 0.409 175.052 174.700 -0.094 0.000 1.054 69 T CA 1.138 63.190 62.100 -0.080 0.000 1.135 69 T CB -0.251 68.608 68.868 -0.014 0.000 0.869 69 T HN 0.163 nan 8.240 nan 0.000 0.466 70 K N 0.584 120.924 120.400 -0.099 0.000 2.295 70 K HA 0.299 4.621 4.320 0.004 0.000 0.270 70 K C -0.909 175.606 176.600 -0.142 0.000 1.011 70 K CA -0.053 56.208 56.287 -0.043 0.000 0.953 70 K CB 0.379 32.868 32.500 -0.019 0.000 0.956 70 K HN 0.276 nan 8.250 nan 0.000 0.477 71 W N 1.371 122.670 121.300 -0.003 0.000 2.606 71 W HA 0.461 5.123 4.660 0.003 0.000 0.332 71 W C 0.271 176.787 176.519 -0.005 0.000 1.052 71 W CA -0.673 56.670 57.345 -0.003 0.000 1.223 71 W CB 1.423 30.882 29.460 -0.002 0.000 1.383 71 W HN 0.348 nan 8.180 nan 0.000 0.524 72 R N 2.622 123.275 120.500 0.255 0.000 2.778 72 R HA 0.454 4.796 4.340 0.004 0.000 0.277 72 R C -0.842 175.537 176.300 0.133 0.000 0.977 72 R CA -0.924 55.261 56.100 0.142 0.000 0.950 72 R CB 1.554 31.898 30.300 0.072 0.000 1.165 72 R HN 0.498 nan 8.270 nan 0.000 0.474 73 K N 3.763 124.197 120.400 0.055 0.000 2.185 73 K HA 0.292 4.615 4.320 0.004 0.000 0.269 73 K C -1.546 174.985 176.600 -0.115 0.000 0.987 73 K CA -0.657 55.607 56.287 -0.039 0.000 0.865 73 K CB 1.076 33.535 32.500 -0.068 0.000 1.090 73 K HN 0.323 nan 8.250 nan 0.000 0.450 74 L N 5.466 126.500 121.223 -0.314 0.000 2.349 74 L HA 0.387 4.729 4.340 0.004 0.000 0.278 74 L C -1.499 174.937 176.870 -0.723 0.000 0.996 74 L CA -0.592 53.977 54.840 -0.452 0.000 0.825 74 L CB 1.794 43.548 42.059 -0.510 0.000 1.243 74 L HN 0.384 nan 8.230 nan 0.000 0.412 75 V N 3.639 123.309 119.914 -0.407 0.000 2.435 75 V HA 0.341 4.463 4.120 0.004 0.000 0.290 75 V C -0.433 175.465 176.094 -0.327 0.000 1.030 75 V CA -0.659 61.346 62.300 -0.493 0.000 0.881 75 V CB 1.629 33.102 31.823 -0.584 0.000 0.983 75 V HN 0.709 nan 8.190 nan 0.000 0.445 76 D N 3.405 123.659 120.400 -0.244 0.000 2.522 76 D HA 0.224 4.867 4.640 0.004 0.000 0.218 76 D C 0.304 176.568 176.300 -0.060 0.000 1.149 76 D CA -0.197 53.840 54.000 0.062 0.000 0.981 76 D CB -0.005 41.041 40.800 0.411 0.000 1.041 76 D HN 0.434 nan 8.370 nan 0.000 0.518 77 F N 1.523 121.567 119.950 0.156 0.000 2.731 77 F HA 0.215 4.745 4.527 0.004 0.000 0.304 77 F C 2.173 178.070 175.800 0.162 0.000 1.133 77 F CA -0.380 57.718 58.000 0.162 0.000 1.380 77 F CB 0.190 39.318 39.000 0.214 0.000 1.079 77 F HN 0.163 nan 8.300 nan 0.000 0.550 78 R N 0.331 120.988 120.500 0.262 0.000 2.113 78 R HA -0.255 4.087 4.340 0.004 0.000 0.244 78 R C 2.005 178.394 176.300 0.148 0.000 1.142 78 R CA 1.947 58.147 56.100 0.166 0.000 0.953 78 R CB -0.277 30.059 30.300 0.059 0.000 0.860 78 R HN 0.207 nan 8.270 nan 0.000 0.438 79 E N 0.587 120.877 120.200 0.151 0.000 2.047 79 E HA -0.143 4.209 4.350 0.004 0.000 0.191 79 E C 1.742 178.430 176.600 0.148 0.000 0.987 79 E CA 0.756 57.229 56.400 0.123 0.000 0.799 79 E CB -0.177 29.590 29.700 0.111 0.000 0.752 79 E HN 0.120 nan 8.360 nan 0.000 0.449 80 L N 0.908 122.271 121.223 0.234 0.000 2.046 80 L HA -0.130 4.212 4.340 0.004 0.000 0.208 80 L C 1.468 178.514 176.870 0.294 0.000 1.077 80 L CA 1.743 56.738 54.840 0.258 0.000 0.747 80 L CB -0.770 41.523 42.059 0.390 0.000 0.896 80 L HN 0.087 nan 8.230 nan 0.000 0.432 81 N N 0.278 119.164 118.700 0.309 0.000 2.104 81 N HA -0.197 4.545 4.740 0.004 0.000 0.190 81 N C 1.736 177.305 175.510 0.098 0.000 1.024 81 N CA 1.576 54.747 53.050 0.201 0.000 0.853 81 N CB -0.273 38.312 38.487 0.163 0.000 1.008 81 N HN 0.434 nan 8.380 nan 0.000 0.424 82 K N 0.434 120.884 120.400 0.084 0.000 2.209 82 K HA -0.000 4.322 4.320 0.004 0.000 0.204 82 K C 1.470 178.081 176.600 0.017 0.000 1.048 82 K CA 0.861 57.169 56.287 0.034 0.000 0.940 82 K CB 0.031 32.549 32.500 0.029 0.000 0.729 82 K HN 0.277 nan 8.250 nan 0.000 0.451 83 R N 0.130 120.654 120.500 0.039 0.000 2.334 83 R HA 0.081 4.423 4.340 0.004 0.000 0.216 83 R C 0.195 176.509 176.300 0.023 0.000 0.905 83 R CA 0.188 56.291 56.100 0.006 0.000 1.064 83 R CB 0.364 30.647 30.300 -0.027 0.000 1.046 83 R HN -0.058 nan 8.270 nan 0.000 0.508 84 T N 3.154 117.757 114.554 0.081 0.000 2.832 84 T HA 0.036 4.388 4.350 0.004 0.000 0.296 84 T C 0.297 174.918 174.700 -0.132 0.000 0.968 84 T CA -0.425 61.738 62.100 0.104 0.000 1.107 84 T CB 1.210 70.219 68.868 0.234 0.000 0.916 84 T HN 0.255 nan 8.240 nan 0.000 0.517 85 Q N 3.117 122.804 119.800 -0.189 0.000 2.498 85 Q HA -0.014 4.328 4.340 0.004 0.000 0.299 85 Q C -0.764 174.820 176.000 -0.692 0.000 1.178 85 Q CA 0.139 55.736 55.803 -0.343 0.000 0.997 85 Q CB 0.462 29.021 28.738 -0.299 0.000 1.306 85 Q HN 0.479 nan 8.270 nan 0.000 0.468 86 D N 0.316 120.362 120.400 -0.590 0.000 2.332 86 D HA 0.445 5.088 4.640 0.004 0.000 0.252 86 D C -0.665 175.169 176.300 -0.777 0.000 1.050 86 D CA -0.159 53.456 54.000 -0.642 0.000 0.970 86 D CB 0.695 41.328 40.800 -0.279 0.000 1.141 86 D HN 0.364 nan 8.370 nan 0.000 0.485 94 I N 2.454 123.082 120.570 0.096 0.000 2.377 94 I HA 0.405 4.577 4.170 0.004 0.000 0.293 94 I C -1.850 174.425 176.117 0.264 0.000 0.987 94 I CA -2.169 59.223 61.300 0.153 0.000 1.185 94 I CB 0.807 38.885 38.000 0.130 0.000 1.341 94 I HN 0.304 nan 8.210 nan 0.000 0.455 95 P HA 0.253 nan 4.420 nan 0.000 0.286 95 P C -0.929 176.539 177.300 0.280 0.000 1.269 95 P CA -0.115 63.117 63.100 0.220 0.000 0.787 95 P CB 0.873 32.652 31.700 0.131 0.000 0.920 96 H N 4.634 123.734 119.070 0.049 0.000 2.517 96 H HA 0.366 4.925 4.556 0.004 0.000 0.317 96 H C -1.945 173.267 175.328 -0.193 0.000 1.080 96 H CA -1.689 54.216 56.048 -0.238 0.000 1.301 96 H CB 0.645 30.221 29.762 -0.310 0.000 1.425 96 H HN 0.270 nan 8.280 nan 0.000 0.471 97 P HA 0.231 nan 4.420 nan 0.000 0.295 97 P C -0.026 176.854 177.300 -0.701 0.000 1.354 97 P CA -0.537 62.239 63.100 -0.542 0.000 0.814 97 P CB 1.603 33.124 31.700 -0.297 0.000 0.935 98 A N 3.663 126.230 122.820 -0.423 0.000 2.178 98 A HA -0.031 4.292 4.320 0.004 0.000 0.218 98 A C 2.069 179.518 177.584 -0.225 0.000 1.157 98 A CA 1.669 53.533 52.037 -0.289 0.000 0.689 98 A CB -1.117 17.798 19.000 -0.141 0.000 0.787 98 A HN 0.616 nan 8.150 nan 0.000 0.465 99 G N -0.540 108.136 108.800 -0.207 0.000 2.534 99 G HA2 -0.008 3.955 3.960 0.004 0.000 0.217 99 G HA3 -0.008 3.955 3.960 0.004 0.000 0.217 99 G C 1.315 176.132 174.900 -0.138 0.000 1.128 99 G CA 0.869 45.886 45.100 -0.138 0.000 0.784 99 G HN 0.425 nan 8.290 nan 0.000 0.542 100 L N 1.948 123.058 121.223 -0.188 0.000 1.971 100 L HA -0.122 4.220 4.340 0.004 0.000 0.215 100 L C 2.967 179.749 176.870 -0.147 0.000 1.072 100 L CA 2.695 57.455 54.840 -0.135 0.000 0.758 100 L CB -0.749 41.221 42.059 -0.148 0.000 0.889 100 L HN 0.467 nan 8.230 nan 0.000 0.433 101 K N -1.238 119.054 120.400 -0.181 0.000 2.211 101 K HA -0.168 4.154 4.320 0.004 0.000 0.204 101 K C 1.335 177.810 176.600 -0.208 0.000 1.047 101 K CA 1.285 57.441 56.287 -0.219 0.000 0.935 101 K CB -0.482 31.904 32.500 -0.190 0.000 0.728 101 K HN 0.192 nan 8.250 nan 0.000 0.452 102 K N 1.167 121.477 120.400 -0.150 0.000 2.522 102 K HA 0.113 4.436 4.320 0.004 0.000 0.194 102 K C -0.187 176.350 176.600 -0.104 0.000 1.026 102 K CA 0.336 56.554 56.287 -0.115 0.000 1.119 102 K CB 0.201 32.650 32.500 -0.085 0.000 0.856 102 K HN 0.119 nan 8.250 nan 0.000 0.513 103 K N 0.840 121.165 120.400 -0.125 0.000 2.138 103 K HA 0.221 4.543 4.320 0.004 0.000 0.263 103 K C 1.037 177.570 176.600 -0.113 0.000 0.965 103 K CA -0.342 55.891 56.287 -0.090 0.000 0.868 103 K CB 1.649 34.118 32.500 -0.051 0.000 1.083 103 K HN -0.177 nan 8.250 nan 0.000 0.443 104 K N 0.705 121.060 120.400 -0.075 0.000 2.032 104 K HA -0.046 4.276 4.320 0.004 0.000 0.209 104 K C 0.255 176.841 176.600 -0.022 0.000 1.048 104 K CA 1.241 57.489 56.287 -0.065 0.000 0.927 104 K CB 0.091 32.557 32.500 -0.056 0.000 0.712 104 K HN 0.404 nan 8.250 nan 0.000 0.441 105 S N 0.071 115.700 115.700 -0.117 0.000 2.536 105 S HA 0.461 4.933 4.470 0.004 0.000 0.287 105 S C -0.990 173.490 174.600 -0.200 0.000 1.101 105 S CA -0.926 57.126 58.200 -0.247 0.000 0.950 105 S CB 2.833 65.655 63.200 -0.630 0.000 1.056 105 S HN -0.106 nan 8.310 nan 0.000 0.481 106 V N 2.256 122.085 119.914 -0.141 0.000 2.623 106 V HA 0.583 4.705 4.120 0.004 0.000 0.304 106 V C -0.482 175.676 176.094 0.106 0.000 1.054 106 V CA -0.496 61.840 62.300 0.059 0.000 0.882 106 V CB 2.162 34.017 31.823 0.054 0.000 1.002 106 V HN 0.929 nan 8.190 nan 0.000 0.424 107 T N 3.834 118.503 114.554 0.192 0.000 2.829 107 T HA 0.622 4.974 4.350 0.004 0.000 0.280 107 T C -0.364 174.361 174.700 0.041 0.000 0.999 107 T CA -0.438 61.736 62.100 0.123 0.000 0.983 107 T CB 1.851 70.803 68.868 0.140 0.000 0.968 107 T HN 0.387 nan 8.240 nan 0.000 0.446 108 V N 4.306 124.196 119.914 -0.039 0.000 2.481 108 V HA 0.539 4.662 4.120 0.004 0.000 0.286 108 V C -0.230 175.751 176.094 -0.189 0.000 1.042 108 V CA -0.783 61.369 62.300 -0.246 0.000 0.928 108 V CB 1.047 32.696 31.823 -0.291 0.000 0.986 108 V HN 0.683 nan 8.190 nan 0.000 0.462 109 L N 3.034 124.120 121.223 -0.229 0.000 2.385 109 L HA 0.509 4.851 4.340 0.004 0.000 0.273 109 L C -0.698 176.062 176.870 -0.182 0.000 0.990 109 L CA -0.605 54.131 54.840 -0.173 0.000 0.821 109 L CB 2.219 44.184 42.059 -0.156 0.000 1.279 109 L HN 0.585 nan 8.230 nan 0.000 0.412 110 D N 2.630 122.935 120.400 -0.159 0.000 2.422 110 D HA 0.171 4.813 4.640 0.004 0.000 0.227 110 D C 0.388 176.568 176.300 -0.200 0.000 1.190 110 D CA -0.266 53.638 54.000 -0.160 0.000 0.905 110 D CB 1.294 42.011 40.800 -0.138 0.000 1.034 110 D HN 0.270 nan 8.370 nan 0.000 0.507 111 V N 2.354 122.127 119.914 -0.236 0.000 3.140 111 V HA 0.440 4.562 4.120 0.004 0.000 0.379 111 V C 1.605 177.376 176.094 -0.538 0.000 1.296 111 V CA 0.041 62.140 62.300 -0.335 0.000 1.351 111 V CB 0.185 31.830 31.823 -0.297 0.000 1.311 111 V HN 0.411 nan 8.190 nan 0.000 0.508 112 G N 1.295 109.830 108.800 -0.442 0.000 2.422 112 G HA2 -0.173 3.790 3.960 0.004 0.000 0.218 112 G HA3 -0.173 3.790 3.960 0.004 0.000 0.218 112 G C 0.836 175.264 174.900 -0.787 0.000 1.140 112 G CA 1.059 45.850 45.100 -0.514 0.000 0.775 112 G HN 0.622 nan 8.290 nan 0.000 0.545 113 D N 1.065 121.026 120.400 -0.733 0.000 2.264 113 D HA 0.097 4.739 4.640 0.004 0.000 0.208 113 D C 2.581 178.440 176.300 -0.735 0.000 0.966 113 D CA 0.831 54.302 54.000 -0.882 0.000 0.864 113 D CB -0.163 40.343 40.800 -0.490 0.000 0.933 113 D HN 0.323 nan 8.370 nan 0.000 0.499 114 A N 0.310 122.662 122.820 -0.779 0.000 2.032 114 A HA -0.230 4.092 4.320 0.004 0.000 0.221 114 A C 1.383 178.422 177.584 -0.907 0.000 1.165 114 A CA 1.126 52.671 52.037 -0.819 0.000 0.645 114 A CB -0.884 17.470 19.000 -1.077 0.000 0.807 114 A HN 0.288 nan 8.150 nan 0.000 0.453 115 Y N -1.272 118.621 120.300 -0.679 0.000 2.395 115 Y HA 0.043 4.595 4.550 0.004 0.000 0.293 115 Y C 1.820 177.753 175.900 0.055 0.000 1.123 115 Y CA -0.242 57.632 58.100 -0.377 0.000 1.227 115 Y CB -1.022 37.306 38.460 -0.220 0.000 1.012 115 Y HN 0.404 nan 8.280 nan 0.000 0.552 116 F N -0.515 119.460 119.950 0.040 0.000 2.605 116 F HA -0.188 4.341 4.527 0.004 0.000 0.296 116 F C 1.732 177.576 175.800 0.073 0.000 1.146 116 F CA 0.411 58.456 58.000 0.074 0.000 1.478 116 F CB -0.128 38.901 39.000 0.048 0.000 1.107 116 F HN 0.063 nan 8.300 nan 0.000 0.600 117 S N -0.767 115.084 115.700 0.252 0.000 2.483 117 S HA 0.069 4.542 4.470 0.004 0.000 0.221 117 S C 0.594 175.316 174.600 0.204 0.000 1.030 117 S CA -0.021 58.303 58.200 0.207 0.000 0.925 117 S CB 0.314 63.641 63.200 0.212 0.000 0.795 117 S HN -0.084 nan 8.310 nan 0.000 0.511 118 V N 5.142 125.191 119.914 0.226 0.000 2.439 118 V HA 0.342 4.464 4.120 0.004 0.000 0.282 118 V C -2.290 173.904 176.094 0.166 0.000 1.039 118 V CA -2.225 60.198 62.300 0.205 0.000 0.913 118 V CB 1.099 33.072 31.823 0.249 0.000 0.983 118 V HN 0.148 nan 8.190 nan 0.000 0.460 119 P HA 0.255 nan 4.420 nan 0.000 0.274 119 P C -0.882 176.481 177.300 0.104 0.000 1.231 119 P CA -0.464 62.700 63.100 0.108 0.000 0.790 119 P CB 1.531 33.282 31.700 0.085 0.000 0.951 120 L N 1.918 123.198 121.223 0.094 0.000 2.309 120 L HA 0.399 4.741 4.340 0.004 0.000 0.282 120 L C -0.000 176.919 176.870 0.083 0.000 1.036 120 L CA -0.558 54.331 54.840 0.081 0.000 0.806 120 L CB 0.442 42.532 42.059 0.051 0.000 1.220 120 L HN 0.278 nan 8.230 nan 0.000 0.429 121 D N 2.675 123.129 120.400 0.090 0.000 2.648 121 D HA -0.136 4.506 4.640 0.004 0.000 0.229 121 D C 1.166 177.525 176.300 0.099 0.000 1.119 121 D CA 1.080 55.138 54.000 0.097 0.000 0.850 121 D CB 0.760 41.627 40.800 0.113 0.000 1.169 121 D HN 0.773 nan 8.370 nan 0.000 0.489 122 E N 2.108 122.349 120.200 0.068 0.000 2.065 122 E HA -0.302 4.050 4.350 0.004 0.000 0.201 122 E C 0.822 177.437 176.600 0.025 0.000 1.016 122 E CA 2.104 58.529 56.400 0.041 0.000 0.818 122 E CB 0.071 29.790 29.700 0.032 0.000 0.749 122 E HN 0.669 nan 8.360 nan 0.000 0.453 123 D N -0.978 119.449 120.400 0.045 0.000 2.312 123 D HA -0.089 4.553 4.640 0.004 0.000 0.211 123 D C 1.236 177.517 176.300 -0.032 0.000 0.964 123 D CA 0.471 54.478 54.000 0.012 0.000 0.877 123 D CB -0.068 40.766 40.800 0.056 0.000 0.924 123 D HN 0.199 nan 8.370 nan 0.000 0.515 124 F N 1.025 120.917 119.950 -0.096 0.000 2.619 124 F HA 0.191 4.720 4.527 0.004 0.000 0.293 124 F C 1.868 177.535 175.800 -0.221 0.000 1.119 124 F CA 0.234 58.178 58.000 -0.094 0.000 1.445 124 F CB 0.197 39.221 39.000 0.039 0.000 1.119 124 F HN -0.279 nan 8.300 nan 0.000 0.573 125 R N 1.148 121.595 120.500 -0.087 0.000 2.134 125 R HA -0.281 4.061 4.340 0.004 0.000 0.248 125 R C 2.227 178.389 176.300 -0.231 0.000 1.143 125 R CA 2.478 58.509 56.100 -0.114 0.000 0.957 125 R CB -0.712 29.567 30.300 -0.035 0.000 0.867 125 R HN 0.390 nan 8.270 nan 0.000 0.441 126 K N -0.286 119.911 120.400 -0.339 0.000 2.173 126 K HA -0.208 4.115 4.320 0.004 0.000 0.207 126 K C 1.410 177.850 176.600 -0.265 0.000 1.046 126 K CA 1.869 57.989 56.287 -0.278 0.000 0.929 126 K CB -0.505 31.827 32.500 -0.280 0.000 0.720 126 K HN 0.231 nan 8.250 nan 0.000 0.453 127 Y N 2.423 122.444 120.300 -0.464 0.000 2.639 127 Y HA -0.061 4.491 4.550 0.004 0.000 0.297 127 Y C 2.187 177.911 175.900 -0.294 0.000 1.151 127 Y CA 1.070 58.788 58.100 -0.637 0.000 1.335 127 Y CB -0.707 37.112 38.460 -1.069 0.000 0.994 127 Y HN 0.379 nan 8.280 nan 0.000 0.548 128 T N -3.014 111.529 114.554 -0.020 0.000 3.086 128 T HA 0.489 4.841 4.350 0.004 0.000 0.250 128 T C 0.926 175.860 174.700 0.389 0.000 1.074 128 T CA 0.038 62.290 62.100 0.253 0.000 0.988 128 T CB -0.479 68.522 68.868 0.223 0.000 0.988 128 T HN 0.193 nan 8.240 nan 0.000 0.530 129 A N 1.909 124.856 122.820 0.211 0.000 2.565 129 A HA 0.488 4.810 4.320 0.004 0.000 0.237 129 A C -0.017 177.694 177.584 0.212 0.000 1.053 129 A CA -0.193 51.923 52.037 0.131 0.000 0.755 129 A CB -0.688 18.366 19.000 0.089 0.000 0.980 129 A HN 0.829 nan 8.150 nan 0.000 0.506 130 F N -0.607 119.391 119.950 0.080 0.000 2.643 130 F HA 0.821 5.350 4.527 0.004 0.000 0.314 130 F C -0.426 175.387 175.800 0.021 0.000 1.096 130 F CA -0.834 57.176 58.000 0.017 0.000 0.953 130 F CB 1.386 40.382 39.000 -0.007 0.000 1.345 130 F HN 0.336 nan 8.300 nan 0.000 0.468 131 T N 2.918 117.586 114.554 0.191 0.000 2.881 131 T HA 0.545 4.898 4.350 0.004 0.000 0.290 131 T C -0.543 174.231 174.700 0.124 0.000 1.000 131 T CA -0.435 61.705 62.100 0.067 0.000 0.978 131 T CB 1.436 70.294 68.868 -0.017 0.000 0.997 131 T HN 0.593 nan 8.240 nan 0.000 0.443 132 I N 6.037 126.677 120.570 0.116 0.000 2.312 132 I HA 0.262 4.434 4.170 0.004 0.000 0.291 132 I C -1.680 174.448 176.117 0.018 0.000 1.031 132 I CA -2.190 59.165 61.300 0.092 0.000 1.293 132 I CB 1.162 39.234 38.000 0.120 0.000 1.403 132 I HN 0.335 nan 8.210 nan 0.000 0.484 133 P HA 0.129 nan 4.420 nan 0.000 0.275 133 P C -0.714 176.574 177.300 -0.019 0.000 1.270 133 P CA -0.275 62.815 63.100 -0.016 0.000 0.791 133 P CB 0.870 32.561 31.700 -0.015 0.000 1.089 134 S N -1.518 114.168 115.700 -0.023 0.000 2.569 134 S HA 0.545 5.018 4.470 0.004 0.000 0.280 134 S C -0.107 174.479 174.600 -0.023 0.000 1.111 134 S CA -0.988 57.197 58.200 -0.026 0.000 0.887 134 S CB 0.631 63.813 63.200 -0.029 0.000 1.095 134 S HN 0.274 nan 8.310 nan 0.000 0.476 135 I N 2.738 123.294 120.570 -0.024 0.000 2.533 135 I HA 0.162 4.334 4.170 0.004 0.000 0.284 135 I C 1.163 177.269 176.117 -0.018 0.000 1.109 135 I CA 0.264 61.551 61.300 -0.021 0.000 1.412 135 I CB -0.081 37.907 38.000 -0.021 0.000 1.396 135 I HN 1.009 nan 8.210 nan 0.000 0.543 136 N N 5.023 123.713 118.700 -0.016 0.000 2.815 136 N HA -0.294 4.448 4.740 0.004 0.000 0.247 136 N C 0.268 175.769 175.510 -0.016 0.000 1.030 136 N CA 1.453 54.495 53.050 -0.014 0.000 0.881 136 N CB -0.757 37.723 38.487 -0.013 0.000 1.134 136 N HN 0.863 nan 8.380 nan 0.000 0.582 137 N N -1.422 117.267 118.700 -0.018 0.000 2.800 137 N HA -0.205 4.537 4.740 0.004 0.000 0.250 137 N C -0.661 174.835 175.510 -0.023 0.000 1.078 137 N CA 1.211 54.248 53.050 -0.021 0.000 0.804 137 N CB -1.497 36.978 38.487 -0.019 0.000 1.135 137 N HN 0.709 nan 8.380 nan 0.000 0.565 138 E N 0.329 120.516 120.200 -0.022 0.000 2.405 138 E HA 0.067 4.419 4.350 0.004 0.000 0.194 138 E C -0.265 176.319 176.600 -0.026 0.000 1.149 138 E CA 0.499 56.886 56.400 -0.022 0.000 0.933 138 E CB 0.172 29.860 29.700 -0.019 0.000 1.028 138 E HN 0.225 nan 8.360 nan 0.000 0.487 139 T N 0.185 114.721 114.554 -0.030 0.000 3.128 139 T HA 0.190 4.542 4.350 0.004 0.000 0.363 139 T C -2.753 171.922 174.700 -0.042 0.000 1.610 139 T CA -1.166 60.912 62.100 -0.037 0.000 1.126 139 T CB 1.768 70.614 68.868 -0.036 0.000 1.416 139 T HN -0.164 nan 8.240 nan 0.000 0.480 140 P HA 0.430 nan 4.420 nan 0.000 0.274 140 P C 0.261 177.520 177.300 -0.068 0.000 1.237 140 P CA -0.240 62.824 63.100 -0.060 0.000 0.793 140 P CB 0.409 32.068 31.700 -0.070 0.000 0.977 141 G N 0.887 109.644 108.800 -0.071 0.000 2.636 141 G HA2 0.305 4.267 3.960 0.004 0.000 0.246 141 G HA3 0.305 4.267 3.960 0.004 0.000 0.246 141 G C -0.399 174.431 174.900 -0.116 0.000 1.216 141 G CA -0.545 44.510 45.100 -0.075 0.000 0.854 141 G HN 0.424 nan 8.290 nan 0.000 0.572 142 I N 1.947 122.445 120.570 -0.120 0.000 2.307 142 I HA 0.237 4.409 4.170 0.004 0.000 0.287 142 I C 0.398 176.305 176.117 -0.349 0.000 1.054 142 I CA -0.613 60.548 61.300 -0.232 0.000 1.218 142 I CB 0.654 38.566 38.000 -0.147 0.000 1.398 142 I HN 0.189 nan 8.210 nan 0.000 0.475 143 R N 5.503 125.742 120.500 -0.435 0.000 2.441 143 R HA 0.543 4.885 4.340 0.004 0.000 0.284 143 R C -1.188 174.671 176.300 -0.735 0.000 1.070 143 R CA -0.357 55.472 56.100 -0.452 0.000 1.047 143 R CB 1.127 31.246 30.300 -0.302 0.000 1.016 143 R HN 0.407 nan 8.270 nan 0.000 0.477 144 Y N -0.640 119.278 120.300 -0.637 0.000 2.655 144 Y HA 0.234 4.786 4.550 0.004 0.000 0.336 144 Y C -0.093 175.428 175.900 -0.631 0.000 1.154 144 Y CA -0.901 56.773 58.100 -0.709 0.000 1.055 144 Y CB 1.987 39.800 38.460 -1.078 0.000 1.295 144 Y HN 0.513 nan 8.280 nan 0.000 0.465 145 Q N -0.519 119.189 119.800 -0.152 0.000 2.511 145 Q HA 0.577 4.919 4.340 0.004 0.000 0.289 145 Q C -2.165 173.877 176.000 0.070 0.000 1.021 145 Q CA -1.130 54.687 55.803 0.022 0.000 0.785 145 Q CB 2.385 31.123 28.738 0.001 0.000 1.472 145 Q HN 0.597 nan 8.270 nan 0.000 0.411 146 Y N 0.478 120.828 120.300 0.084 0.000 2.354 146 Y HA 0.323 4.876 4.550 0.004 0.000 0.322 146 Y C 0.544 176.447 175.900 0.005 0.000 1.253 146 Y CA -0.007 58.129 58.100 0.060 0.000 1.272 146 Y CB 1.622 40.118 38.460 0.061 0.000 1.255 146 Y HN 0.795 nan 8.280 nan 0.000 0.500 147 N N -0.573 118.225 118.700 0.165 0.000 2.382 147 N HA 0.137 4.880 4.740 0.004 0.000 0.200 147 N C -0.955 174.627 175.510 0.120 0.000 1.122 147 N CA 0.066 53.172 53.050 0.094 0.000 0.870 147 N CB 1.050 39.560 38.487 0.038 0.000 1.176 147 N HN 0.310 nan 8.380 nan 0.000 0.474 148 V N -1.088 118.936 119.914 0.184 0.000 3.019 148 V HA 0.494 4.616 4.120 0.004 0.000 0.317 148 V C 0.009 176.218 176.094 0.192 0.000 1.094 148 V CA -1.319 61.094 62.300 0.189 0.000 1.000 148 V CB 1.413 33.353 31.823 0.195 0.000 1.060 148 V HN -0.042 nan 8.190 nan 0.000 0.443 149 L N 3.750 125.072 121.223 0.165 0.000 2.628 149 L HA 0.215 4.558 4.340 0.004 0.000 0.274 149 L C -1.951 174.942 176.870 0.039 0.000 1.209 149 L CA -0.687 54.200 54.840 0.080 0.000 0.930 149 L CB 0.120 42.211 42.059 0.054 0.000 1.183 149 L HN 0.566 nan 8.230 nan 0.000 0.492 150 P HA 0.169 nan 4.420 nan 0.000 0.286 150 P C -1.145 176.080 177.300 -0.124 0.000 1.261 150 P CA -0.747 62.019 63.100 -0.556 0.000 0.821 150 P CB 1.039 31.877 31.700 -1.437 0.000 1.013 151 Q N 0.454 120.346 119.800 0.153 0.000 2.364 151 Q HA 0.369 4.711 4.340 0.004 0.000 0.267 151 Q C 1.248 177.397 176.000 0.248 0.000 0.999 151 Q CA 0.841 56.791 55.803 0.244 0.000 0.886 151 Q CB 0.028 28.914 28.738 0.247 0.000 1.243 151 Q HN 0.872 nan 8.270 nan 0.000 0.415 152 G N 1.424 110.368 108.800 0.239 0.000 2.199 152 G HA2 -0.268 3.694 3.960 0.004 0.000 0.254 152 G HA3 -0.268 3.694 3.960 0.004 0.000 0.254 152 G C -0.598 174.470 174.900 0.281 0.000 0.982 152 G CA -0.007 45.282 45.100 0.315 0.000 0.632 152 G HN 0.667 nan 8.290 nan 0.000 0.529 153 W N 2.283 123.464 121.300 -0.199 0.000 2.287 153 W HA 0.630 5.292 4.660 0.003 0.000 0.313 153 W C 1.298 177.683 176.519 -0.223 0.000 1.267 153 W CA -0.610 56.509 57.345 -0.377 0.000 1.201 153 W CB 0.933 29.960 29.460 -0.722 0.000 1.196 153 W HN 0.085 nan 8.180 nan 0.000 0.536 154 K N 3.023 123.081 120.400 -0.570 0.000 2.113 154 K HA -0.153 4.169 4.320 0.004 0.000 0.208 154 K C 1.795 177.897 176.600 -0.831 0.000 1.047 154 K CA 1.935 57.888 56.287 -0.557 0.000 0.928 154 K CB -0.554 31.748 32.500 -0.329 0.000 0.716 154 K HN 0.754 nan 8.250 nan 0.000 0.446 155 G N -0.383 107.339 108.800 -1.798 0.000 2.598 155 G HA2 -0.111 3.851 3.960 0.004 0.000 0.215 155 G HA3 -0.111 3.851 3.960 0.004 0.000 0.215 155 G C 1.230 175.366 174.900 -1.272 0.000 1.131 155 G CA 0.411 44.477 45.100 -1.725 0.000 0.785 155 G HN 0.250 nan 8.290 nan 0.000 0.539 156 S N 1.583 116.698 115.700 -0.975 0.000 2.335 156 S HA -0.059 4.414 4.470 0.004 0.000 0.216 156 S C 0.357 174.574 174.600 -0.638 0.000 1.032 156 S CA 1.459 59.187 58.200 -0.787 0.000 1.000 156 S CB -0.721 61.722 63.200 -1.262 0.000 0.928 156 S HN 0.370 nan 8.310 nan 0.000 0.434 157 P HA -0.061 nan 4.420 nan 0.000 0.218 157 P C 1.145 178.375 177.300 -0.117 0.000 1.148 157 P CA 1.504 64.591 63.100 -0.021 0.000 0.822 157 P CB -0.080 31.608 31.700 -0.021 0.000 0.784 158 A N 0.081 122.683 122.820 -0.364 0.000 1.898 158 A HA -0.097 4.226 4.320 0.004 0.000 0.216 158 A C 2.379 179.690 177.584 -0.456 0.000 1.181 158 A CA 1.207 52.950 52.037 -0.490 0.000 0.620 158 A CB -1.400 17.014 19.000 -0.976 0.000 0.819 158 A HN 0.125 nan 8.150 nan 0.000 0.442 159 I N -2.266 118.027 120.570 -0.460 0.000 2.439 159 I HA -0.105 4.067 4.170 0.004 0.000 0.251 159 I C 1.796 177.888 176.117 -0.042 0.000 1.139 159 I CA 0.966 62.109 61.300 -0.262 0.000 1.438 159 I CB -0.057 37.820 38.000 -0.204 0.000 1.085 159 I HN 0.404 nan 8.210 nan 0.000 0.427 160 F N 1.194 121.073 119.950 -0.118 0.000 2.663 160 F HA 0.033 4.563 4.527 0.004 0.000 0.299 160 F C 2.002 177.782 175.800 -0.035 0.000 1.143 160 F CA -0.068 57.932 58.000 0.001 0.000 1.387 160 F CB -0.044 39.070 39.000 0.190 0.000 1.019 160 F HN -0.013 nan 8.300 nan 0.000 0.523 161 Q N 0.675 120.425 119.800 -0.083 0.000 2.020 161 Q HA -0.169 4.173 4.340 0.004 0.000 0.198 161 Q C 2.440 178.320 176.000 -0.200 0.000 0.974 161 Q CA 2.524 58.253 55.803 -0.123 0.000 0.829 161 Q CB -0.486 28.181 28.738 -0.118 0.000 0.894 161 Q HN 0.418 nan 8.270 nan 0.000 0.433 162 S N -0.940 114.643 115.700 -0.194 0.000 2.383 162 S HA -0.135 4.338 4.470 0.004 0.000 0.229 162 S C 2.043 176.478 174.600 -0.275 0.000 1.030 162 S CA 1.474 59.565 58.200 -0.182 0.000 1.002 162 S CB -0.609 62.514 63.200 -0.129 0.000 0.829 162 S HN 0.327 nan 8.310 nan 0.000 0.467 163 S N 0.745 116.160 115.700 -0.474 0.000 2.489 163 S HA 0.256 4.728 4.470 0.004 0.000 0.228 163 S C 1.719 175.858 174.600 -0.770 0.000 0.995 163 S CA 0.580 58.381 58.200 -0.665 0.000 0.934 163 S CB -0.208 62.391 63.200 -1.001 0.000 0.771 163 S HN 0.343 nan 8.310 nan 0.000 0.522 164 M N 1.755 120.959 119.600 -0.660 0.000 2.357 164 M HA 0.002 4.484 4.480 0.004 0.000 0.266 164 M C 2.498 178.649 176.300 -0.249 0.000 1.095 164 M CA 1.370 56.434 55.300 -0.393 0.000 1.156 164 M CB -1.572 30.932 32.600 -0.160 0.000 1.365 164 M HN 0.500 nan 8.290 nan 0.000 0.447 165 T N -1.857 112.579 114.554 -0.196 0.000 2.777 165 T HA -0.158 4.195 4.350 0.004 0.000 0.266 165 T C 1.939 176.568 174.700 -0.119 0.000 1.040 165 T CA 1.441 63.473 62.100 -0.114 0.000 1.141 165 T CB -0.305 68.516 68.868 -0.078 0.000 0.868 165 T HN 0.334 nan 8.240 nan 0.000 0.444 166 K N 1.394 121.698 120.400 -0.160 0.000 2.032 166 K HA -0.086 4.236 4.320 0.004 0.000 0.209 166 K C 2.464 178.966 176.600 -0.164 0.000 1.048 166 K CA 1.905 58.118 56.287 -0.124 0.000 0.927 166 K CB -0.482 31.947 32.500 -0.119 0.000 0.712 166 K HN 0.725 nan 8.250 nan 0.000 0.441 167 I N -1.766 118.572 120.570 -0.387 0.000 2.928 167 I HA -0.072 4.100 4.170 0.004 0.000 0.266 167 I C 1.516 177.513 176.117 -0.200 0.000 1.234 167 I CA 0.766 61.697 61.300 -0.614 0.000 1.483 167 I CB 0.025 37.216 38.000 -1.348 0.000 1.097 167 I HN 0.073 nan 8.210 nan 0.000 0.455 168 L N 0.771 121.917 121.223 -0.127 0.000 2.354 168 L HA 0.071 4.414 4.340 0.004 0.000 0.212 168 L C 2.535 179.457 176.870 0.087 0.000 1.091 168 L CA 0.567 55.412 54.840 0.009 0.000 0.828 168 L CB -0.369 41.673 42.059 -0.029 0.000 0.973 168 L HN 0.297 nan 8.230 nan 0.000 0.461 169 E N 1.078 121.302 120.200 0.039 0.000 2.086 169 E HA -0.262 4.090 4.350 0.004 0.000 0.200 169 E C -0.648 175.986 176.600 0.057 0.000 1.012 169 E CA 1.881 58.307 56.400 0.043 0.000 0.812 169 E CB -0.557 29.156 29.700 0.022 0.000 0.743 169 E HN 0.280 nan 8.360 nan 0.000 0.453 170 P HA -0.158 nan 4.420 nan 0.000 0.215 170 P C 1.002 178.311 177.300 0.014 0.000 1.153 170 P CA 1.162 64.278 63.100 0.027 0.000 0.853 170 P CB -0.157 31.550 31.700 0.010 0.000 0.788 171 F N 0.034 119.931 119.950 -0.088 0.000 2.259 171 F HA -0.067 4.462 4.527 0.004 0.000 0.298 171 F C 2.124 177.904 175.800 -0.035 0.000 1.088 171 F CA 1.254 59.211 58.000 -0.073 0.000 1.358 171 F CB -0.115 38.866 39.000 -0.032 0.000 1.040 171 F HN -0.269 nan 8.300 nan 0.000 0.505 172 R N -0.118 120.452 120.500 0.116 0.000 2.115 172 R HA -0.059 4.283 4.340 0.004 0.000 0.226 172 R C 2.117 178.396 176.300 -0.036 0.000 1.100 172 R CA 0.883 57.012 56.100 0.048 0.000 0.980 172 R CB -0.140 30.205 30.300 0.075 0.000 0.875 172 R HN 0.162 nan 8.270 nan 0.000 0.445 173 K N 0.831 121.207 120.400 -0.040 0.000 2.076 173 K HA -0.089 4.233 4.320 0.004 0.000 0.204 173 K C 2.036 178.577 176.600 -0.099 0.000 1.051 173 K CA 1.154 57.409 56.287 -0.052 0.000 0.949 173 K CB 0.003 32.484 32.500 -0.031 0.000 0.726 173 K HN 0.268 nan 8.250 nan 0.000 0.443 174 Q N 0.608 120.317 119.800 -0.152 0.000 2.226 174 Q HA -0.108 4.235 4.340 0.004 0.000 0.204 174 Q C -0.237 175.611 176.000 -0.254 0.000 0.975 174 Q CA 1.044 56.724 55.803 -0.205 0.000 0.866 174 Q CB -0.017 28.559 28.738 -0.269 0.000 0.915 174 Q HN 0.274 nan 8.270 nan 0.000 0.440 175 N N 0.319 118.838 118.700 -0.302 0.000 2.716 175 N HA 0.118 4.861 4.740 0.004 0.000 0.253 175 N C -2.411 173.017 175.510 -0.138 0.000 1.170 175 N CA -1.005 51.889 53.050 -0.260 0.000 0.807 175 N CB 1.510 39.745 38.487 -0.420 0.000 1.183 175 N HN -0.036 nan 8.380 nan 0.000 0.524 176 P HA 0.049 nan 4.420 nan 0.000 0.249 176 P C -0.181 177.100 177.300 -0.031 0.000 1.229 176 P CA 0.609 63.681 63.100 -0.046 0.000 0.788 176 P CB 0.577 32.252 31.700 -0.040 0.000 1.072 177 D N -0.495 119.883 120.400 -0.036 0.000 2.369 177 D HA 0.186 4.828 4.640 0.004 0.000 0.211 177 D C 0.402 176.705 176.300 0.004 0.000 1.077 177 D CA 0.107 54.097 54.000 -0.017 0.000 0.842 177 D CB 0.016 40.804 40.800 -0.021 0.000 0.947 177 D HN 0.137 nan 8.370 nan 0.000 0.509 178 I N 0.673 121.251 120.570 0.012 0.000 2.441 178 I HA 0.302 4.474 4.170 0.004 0.000 0.295 178 I C -0.498 175.663 176.117 0.074 0.000 0.994 178 I CA -1.089 60.246 61.300 0.059 0.000 1.144 178 I CB 2.339 40.396 38.000 0.095 0.000 1.314 178 I HN -0.355 nan 8.210 nan 0.000 0.445 179 V N 6.876 126.840 119.914 0.084 0.000 2.483 179 V HA 0.471 4.593 4.120 0.004 0.000 0.295 179 V C -0.068 176.108 176.094 0.136 0.000 1.035 179 V CA -0.486 61.864 62.300 0.084 0.000 0.896 179 V CB 1.968 33.813 31.823 0.038 0.000 0.986 179 V HN 0.459 nan 8.190 nan 0.000 0.447 180 I N 4.789 125.451 120.570 0.153 0.000 2.418 180 I HA 0.437 4.609 4.170 0.004 0.000 0.287 180 I C -1.253 175.017 176.117 0.255 0.000 1.008 180 I CA -0.563 60.846 61.300 0.180 0.000 1.104 180 I CB 1.584 39.665 38.000 0.135 0.000 1.264 180 I HN 0.650 nan 8.210 nan 0.000 0.438 181 Y N 6.412 126.812 120.300 0.167 0.000 2.409 181 Y HA 0.433 4.985 4.550 0.004 0.000 0.343 181 Y C -0.620 175.453 175.900 0.288 0.000 0.973 181 Y CA -0.606 57.622 58.100 0.213 0.000 1.064 181 Y CB 1.676 40.278 38.460 0.238 0.000 1.207 181 Y HN 0.505 nan 8.280 nan 0.000 0.452 182 Q N 5.913 125.421 119.800 -0.487 0.000 2.322 182 Q HA 0.299 4.642 4.340 0.004 0.000 0.265 182 Q C -2.321 173.391 176.000 -0.480 0.000 0.985 182 Q CA -0.863 54.740 55.803 -0.334 0.000 0.849 182 Q CB 1.612 30.282 28.738 -0.114 0.000 1.274 182 Q HN 0.817 nan 8.270 nan 0.000 0.449 183 Y N 6.422 126.575 120.300 -0.245 0.000 2.346 183 Y HA 0.301 4.853 4.550 0.004 0.000 0.332 183 Y C -0.011 175.967 175.900 0.131 0.000 0.985 183 Y CA -0.542 57.526 58.100 -0.054 0.000 1.112 183 Y CB 0.926 39.436 38.460 0.083 0.000 1.170 183 Y HN 0.883 nan 8.280 nan 0.000 0.447 184 M N 1.683 121.123 119.600 -0.266 0.000 7.319 184 M HA -0.399 4.084 4.480 0.004 0.000 0.312 184 M C 0.644 177.036 176.300 0.154 0.000 0.480 184 M CA 2.101 57.385 55.300 -0.027 0.000 1.311 184 M CB -1.468 31.234 32.600 0.169 0.000 0.421 184 M HN 0.777 nan 8.290 nan 0.000 0.892 185 D N 0.749 121.279 120.400 0.216 0.000 2.317 185 D HA 0.071 4.713 4.640 0.004 0.000 0.211 185 D C 0.113 176.426 176.300 0.021 0.000 0.966 185 D CA 0.736 54.807 54.000 0.117 0.000 0.876 185 D CB -0.117 40.737 40.800 0.090 0.000 0.927 185 D HN 0.357 nan 8.370 nan 0.000 0.519 186 D N 0.180 120.649 120.400 0.116 0.000 2.312 186 D HA 0.323 4.965 4.640 0.004 0.000 0.248 186 D C -0.247 176.012 176.300 -0.068 0.000 1.086 186 D CA -0.365 53.629 54.000 -0.011 0.000 0.948 186 D CB 1.757 42.573 40.800 0.028 0.000 1.162 186 D HN -0.136 nan 8.370 nan 0.000 0.446 187 L N 1.836 122.930 121.223 -0.215 0.000 2.441 187 L HA 0.258 4.601 4.340 0.004 0.000 0.270 187 L C -1.571 175.171 176.870 -0.212 0.000 0.973 187 L CA -0.616 54.147 54.840 -0.129 0.000 0.842 187 L CB 1.094 43.082 42.059 -0.118 0.000 1.239 187 L HN 0.250 nan 8.230 nan 0.000 0.406 188 Y N 3.965 124.326 120.300 0.102 0.000 2.353 188 Y HA 0.549 5.101 4.550 0.004 0.000 0.340 188 Y C 0.041 176.021 175.900 0.134 0.000 0.972 188 Y CA -0.756 57.433 58.100 0.147 0.000 1.157 188 Y CB 1.405 40.006 38.460 0.235 0.000 1.157 188 Y HN 0.229 nan 8.280 nan 0.000 0.495 189 V N 3.225 123.254 119.914 0.192 0.000 2.347 189 V HA 0.754 4.876 4.120 0.004 0.000 0.280 189 V C 0.366 176.586 176.094 0.209 0.000 1.021 189 V CA -0.772 61.624 62.300 0.160 0.000 0.847 189 V CB 1.097 32.959 31.823 0.064 0.000 0.990 189 V HN 0.904 nan 8.190 nan 0.000 0.444 190 G N 2.885 111.801 108.800 0.193 0.000 2.513 190 G HA2 0.760 4.722 3.960 0.004 0.000 0.317 190 G HA3 0.760 4.722 3.960 0.004 0.000 0.317 190 G C -0.513 174.490 174.900 0.172 0.000 1.277 190 G CA -0.102 45.107 45.100 0.181 0.000 0.955 190 G HN 1.005 nan 8.290 nan 0.000 0.484 191 S N 0.057 115.884 115.700 0.211 0.000 2.688 191 S HA 0.520 4.992 4.470 0.004 0.000 0.275 191 S C -0.422 174.246 174.600 0.112 0.000 1.175 191 S CA -0.569 57.735 58.200 0.173 0.000 0.818 191 S CB 1.885 65.235 63.200 0.250 0.000 1.157 191 S HN 0.332 nan 8.310 nan 0.000 0.482 192 D N 0.294 120.742 120.400 0.079 0.000 2.423 192 D HA 0.327 4.969 4.640 0.004 0.000 0.212 192 D C 0.263 176.590 176.300 0.045 0.000 1.060 192 D CA -0.181 53.838 54.000 0.032 0.000 0.872 192 D CB -0.192 40.614 40.800 0.010 0.000 1.012 192 D HN 0.421 nan 8.370 nan 0.000 0.503 193 L N 1.866 123.143 121.223 0.090 0.000 2.587 193 L HA -0.090 4.252 4.340 0.004 0.000 0.315 193 L C 0.953 177.870 176.870 0.078 0.000 1.288 193 L CA 0.110 55.004 54.840 0.089 0.000 0.849 193 L CB -0.112 42.023 42.059 0.126 0.000 1.080 193 L HN 0.188 nan 8.230 nan 0.000 0.541 194 E N 1.529 121.764 120.200 0.059 0.000 2.415 194 E HA -0.043 4.310 4.350 0.004 0.000 0.262 194 E C 0.815 177.461 176.600 0.078 0.000 1.038 194 E CA -0.264 56.161 56.400 0.042 0.000 0.921 194 E CB 0.575 30.294 29.700 0.031 0.000 0.950 194 E HN 0.417 nan 8.360 nan 0.000 0.438 195 I N 3.928 124.529 120.570 0.051 0.000 2.094 195 I HA -0.282 3.890 4.170 0.004 0.000 0.236 195 I C 1.892 178.085 176.117 0.128 0.000 1.016 195 I CA 2.912 64.262 61.300 0.082 0.000 1.294 195 I CB -1.134 36.895 38.000 0.048 0.000 1.006 195 I HN 0.825 nan 8.210 nan 0.000 0.397 196 G N -0.978 107.872 108.800 0.084 0.000 2.513 196 G HA2 -0.381 3.581 3.960 0.004 0.000 0.219 196 G HA3 -0.381 3.581 3.960 0.004 0.000 0.219 196 G C 1.631 176.581 174.900 0.083 0.000 1.160 196 G CA 1.003 46.148 45.100 0.075 0.000 0.767 196 G HN 0.641 nan 8.290 nan 0.000 0.571 197 Q N -0.647 119.203 119.800 0.082 0.000 2.224 197 Q HA -0.151 4.191 4.340 0.004 0.000 0.203 197 Q C 2.174 178.231 176.000 0.096 0.000 0.970 197 Q CA 1.518 57.365 55.803 0.073 0.000 0.865 197 Q CB -0.138 28.635 28.738 0.059 0.000 0.922 197 Q HN 0.790 nan 8.270 nan 0.000 0.445 198 H N 0.307 119.404 119.070 0.044 0.000 2.276 198 H HA -0.045 4.513 4.556 0.004 0.000 0.301 198 H C 2.007 177.371 175.328 0.061 0.000 1.073 198 H CA 2.119 58.201 56.048 0.056 0.000 1.311 198 H CB 0.148 29.945 29.762 0.059 0.000 1.379 198 H HN 0.101 nan 8.280 nan 0.000 0.494 199 R N -0.565 120.013 120.500 0.130 0.000 2.091 199 R HA -0.115 4.227 4.340 0.004 0.000 0.238 199 R C 2.310 178.609 176.300 -0.001 0.000 1.136 199 R CA 1.873 58.005 56.100 0.053 0.000 0.959 199 R CB -0.578 29.787 30.300 0.108 0.000 0.856 199 R HN 0.396 nan 8.270 nan 0.000 0.437 200 T N 1.180 115.748 114.554 0.024 0.000 2.833 200 T HA -0.146 4.206 4.350 0.004 0.000 0.269 200 T C 1.701 176.416 174.700 0.024 0.000 1.054 200 T CA 1.533 63.648 62.100 0.024 0.000 1.135 200 T CB -0.098 68.790 68.868 0.033 0.000 0.869 200 T HN 0.122 nan 8.240 nan 0.000 0.466 201 K N 0.938 121.344 120.400 0.009 0.000 2.288 201 K HA 0.079 4.401 4.320 0.004 0.000 0.201 201 K C 1.897 178.550 176.600 0.088 0.000 1.048 201 K CA 0.699 57.022 56.287 0.059 0.000 0.956 201 K CB -0.447 32.069 32.500 0.025 0.000 0.746 201 K HN 0.205 nan 8.250 nan 0.000 0.461 202 I N 1.077 121.612 120.570 -0.059 0.000 2.162 202 I HA -0.160 4.012 4.170 0.004 0.000 0.238 202 I C 2.064 178.131 176.117 -0.083 0.000 1.076 202 I CA 1.176 62.412 61.300 -0.107 0.000 1.353 202 I CB -0.969 36.948 38.000 -0.139 0.000 1.063 202 I HN 0.312 nan 8.210 nan 0.000 0.408 203 E N 0.754 120.932 120.200 -0.038 0.000 2.187 203 E HA -0.288 4.064 4.350 0.004 0.000 0.199 203 E C 1.990 178.589 176.600 -0.001 0.000 1.004 203 E CA 1.202 57.590 56.400 -0.021 0.000 0.813 203 E CB -0.124 29.577 29.700 0.002 0.000 0.736 203 E HN 0.507 nan 8.360 nan 0.000 0.468 204 E N 0.318 120.547 120.200 0.049 0.000 2.118 204 E HA -0.193 4.159 4.350 0.004 0.000 0.195 204 E C 2.329 178.954 176.600 0.041 0.000 0.992 204 E CA 0.842 57.323 56.400 0.136 0.000 0.804 204 E CB -0.079 29.811 29.700 0.317 0.000 0.741 204 E HN 0.205 nan 8.360 nan 0.000 0.458 205 L N 0.416 121.485 121.223 -0.256 0.000 2.044 205 L HA -0.102 4.240 4.340 0.004 0.000 0.205 205 L C 2.600 179.335 176.870 -0.224 0.000 1.075 205 L CA 1.073 55.556 54.840 -0.595 0.000 0.747 205 L CB -0.122 41.357 42.059 -0.967 0.000 0.903 205 L HN 0.006 nan 8.230 nan 0.000 0.435 206 R N -0.692 119.715 120.500 -0.156 0.000 2.097 206 R HA -0.212 4.130 4.340 0.004 0.000 0.236 206 R C 2.355 178.636 176.300 -0.031 0.000 1.135 206 R CA 1.947 57.990 56.100 -0.094 0.000 0.934 206 R CB -0.481 29.777 30.300 -0.070 0.000 0.846 206 R HN 0.411 nan 8.270 nan 0.000 0.431 207 Q N -0.341 119.467 119.800 0.013 0.000 2.077 207 Q HA -0.232 4.110 4.340 0.004 0.000 0.206 207 Q C 2.077 178.155 176.000 0.131 0.000 0.989 207 Q CA 1.761 57.601 55.803 0.062 0.000 0.853 207 Q CB -0.632 28.150 28.738 0.073 0.000 0.907 207 Q HN 0.490 nan 8.270 nan 0.000 0.418 208 H N 0.624 119.715 119.070 0.034 0.000 2.319 208 H HA -0.053 4.505 4.556 0.004 0.000 0.299 208 H C 1.995 177.416 175.328 0.154 0.000 1.092 208 H CA 1.618 57.730 56.048 0.107 0.000 1.302 208 H CB -0.340 29.452 29.762 0.051 0.000 1.373 208 H HN 0.137 nan 8.280 nan 0.000 0.497 209 L N -0.600 120.569 121.223 -0.090 0.000 2.141 209 L HA -0.103 4.239 4.340 0.004 0.000 0.209 209 L C 1.812 178.692 176.870 0.016 0.000 1.094 209 L CA 0.385 55.129 54.840 -0.160 0.000 0.763 209 L CB -0.258 41.690 42.059 -0.184 0.000 0.908 209 L HN 0.228 nan 8.230 nan 0.000 0.437 210 L N 0.954 122.197 121.223 0.034 0.000 2.737 210 L HA -0.075 4.267 4.340 0.004 0.000 0.246 210 L C 1.598 178.518 176.870 0.082 0.000 1.153 210 L CA 1.048 55.914 54.840 0.043 0.000 0.920 210 L CB -0.739 41.333 42.059 0.021 0.000 1.090 210 L HN 0.281 nan 8.230 nan 0.000 0.430 211 R N -3.412 117.193 120.500 0.173 0.000 2.642 211 R HA 0.263 4.605 4.340 0.004 0.000 0.435 211 R C -1.001 175.286 176.300 -0.022 0.000 1.046 211 R CA -0.514 55.631 56.100 0.076 0.000 1.103 211 R CB -0.117 30.200 30.300 0.028 0.000 1.425 211 R HN 0.073 nan 8.270 nan 0.000 0.586 234 L N 1.967 123.008 121.223 -0.302 0.000 2.416 234 L HA 0.574 4.916 4.340 0.004 0.000 0.262 234 L C -0.052 176.375 176.870 -0.738 0.000 1.093 234 L CA -0.272 54.373 54.840 -0.324 0.000 0.801 234 L CB 0.866 42.917 42.059 -0.015 0.000 1.191 234 L HN 0.478 nan 8.230 nan 0.000 0.459 235 H N 0.115 119.083 119.070 -0.169 0.000 2.699 235 H HA 0.213 4.771 4.556 0.004 0.000 0.256 235 H C -2.045 172.862 175.328 -0.702 0.000 1.376 235 H CA -0.973 54.890 56.048 -0.307 0.000 1.549 235 H CB 0.815 30.493 29.762 -0.141 0.000 1.686 235 H HN 0.411 nan 8.280 nan 0.000 0.550 236 P HA -0.174 nan 4.420 nan 0.000 0.215 236 P C 0.791 177.702 177.300 -0.648 0.000 1.153 236 P CA 1.295 63.490 63.100 -1.508 0.000 0.853 236 P CB 0.387 31.461 31.700 -1.043 0.000 0.788 237 D N -0.877 119.318 120.400 -0.342 0.000 2.182 237 D HA -0.167 4.476 4.640 0.004 0.000 0.201 237 D C 1.823 178.085 176.300 -0.063 0.000 0.986 237 D CA 1.050 54.961 54.000 -0.148 0.000 0.847 237 D CB -0.255 40.482 40.800 -0.106 0.000 0.942 237 D HN 0.140 nan 8.370 nan 0.000 0.467 238 K N -0.244 120.118 120.400 -0.064 0.000 2.155 238 K HA -0.058 4.264 4.320 0.004 0.000 0.203 238 K C 0.201 176.931 176.600 0.216 0.000 1.052 238 K CA 0.136 56.463 56.287 0.067 0.000 0.948 238 K CB -0.356 32.204 32.500 0.101 0.000 0.728 238 K HN 0.252 nan 8.250 nan 0.000 0.448 239 W N 4.248 125.583 121.300 0.057 0.000 2.873 239 W HA -0.053 4.610 4.660 0.004 0.000 0.393 239 W C 0.856 177.407 176.519 0.054 0.000 1.283 239 W CA -0.130 57.252 57.345 0.061 0.000 1.348 239 W CB -1.786 27.700 29.460 0.044 0.000 1.475 239 W HN 0.023 nan 8.180 nan 0.000 0.572 240 T N -1.007 113.705 114.554 0.263 0.000 2.828 240 T HA 0.458 4.810 4.350 0.004 0.000 0.290 240 T C -0.086 174.699 174.700 0.141 0.000 1.019 240 T CA -0.830 61.369 62.100 0.166 0.000 1.031 240 T CB 1.966 70.909 68.868 0.125 0.000 1.001 240 T HN 0.025 nan 8.240 nan 0.000 0.531 241 V N 2.769 122.752 119.914 0.115 0.000 2.233 241 V HA 0.230 4.353 4.120 0.004 0.000 0.261 241 V C 0.219 176.366 176.094 0.089 0.000 1.076 241 V CA -0.885 61.477 62.300 0.103 0.000 1.001 241 V CB 0.233 32.126 31.823 0.116 0.000 1.206 241 V HN 0.811 nan 8.190 nan 0.000 0.468 242 Q N 4.741 124.584 119.800 0.071 0.000 2.315 242 Q HA 0.209 4.551 4.340 0.004 0.000 0.289 242 Q C -2.023 174.019 176.000 0.070 0.000 1.044 242 Q CA -0.677 55.163 55.803 0.060 0.000 0.920 242 Q CB 1.252 30.016 28.738 0.042 0.000 1.214 242 Q HN 0.402 nan 8.270 nan 0.000 0.392 243 P HA 0.359 nan 4.420 nan 0.000 0.287 243 P C -0.426 176.878 177.300 0.006 0.000 1.296 243 P CA -0.653 62.486 63.100 0.065 0.000 0.811 243 P CB 1.154 32.886 31.700 0.054 0.000 1.211 244 I N 0.012 120.570 120.570 -0.020 0.000 2.499 244 I HA 0.274 4.447 4.170 0.004 0.000 0.296 244 I C 0.126 176.163 176.117 -0.133 0.000 0.992 244 I CA -0.730 60.466 61.300 -0.173 0.000 1.297 244 I CB 1.222 39.037 38.000 -0.307 0.000 1.410 244 I HN 0.045 nan 8.210 nan 0.000 0.507 245 V N 6.645 126.458 119.914 -0.168 0.000 2.447 245 V HA 0.353 4.476 4.120 0.004 0.000 0.292 245 V C 0.145 176.181 176.094 -0.097 0.000 1.021 245 V CA -0.651 61.593 62.300 -0.095 0.000 0.850 245 V CB 1.894 33.680 31.823 -0.062 0.000 1.005 245 V HN 0.449 nan 8.190 nan 0.000 0.426 246 L N 6.890 128.089 121.223 -0.040 0.000 2.452 246 L HA 0.395 4.737 4.340 0.004 0.000 0.267 246 L C -1.727 175.179 176.870 0.060 0.000 1.188 246 L CA -1.486 53.366 54.840 0.019 0.000 0.821 246 L CB 0.557 42.664 42.059 0.080 0.000 1.102 246 L HN 0.399 nan 8.230 nan 0.000 0.470 247 P HA 0.118 nan 4.420 nan 0.000 0.271 247 P C -1.136 176.264 177.300 0.166 0.000 1.218 247 P CA -0.181 62.959 63.100 0.067 0.000 0.780 247 P CB 0.789 32.496 31.700 0.012 0.000 0.901 248 E N 1.906 122.132 120.200 0.043 0.000 2.199 248 E HA 0.452 4.804 4.350 0.004 0.000 0.269 248 E C -0.478 176.036 176.600 -0.145 0.000 0.899 248 E CA -0.789 55.675 56.400 0.107 0.000 0.772 248 E CB 2.086 31.839 29.700 0.088 0.000 1.155 248 E HN 0.348 nan 8.360 nan 0.000 0.408 249 K N 1.424 121.674 120.400 -0.249 0.000 2.508 249 K HA 0.179 4.502 4.320 0.004 0.000 0.260 249 K C -0.244 176.194 176.600 -0.270 0.000 0.949 249 K CA -0.723 55.248 56.287 -0.526 0.000 0.834 249 K CB 2.026 33.764 32.500 -1.270 0.000 1.365 249 K HN 0.300 nan 8.250 nan 0.000 0.437 250 D N 0.326 120.596 120.400 -0.215 0.000 2.077 250 D HA -0.041 4.601 4.640 0.004 0.000 0.193 250 D C -0.113 176.155 176.300 -0.052 0.000 0.989 250 D CA 1.538 55.488 54.000 -0.084 0.000 0.831 250 D CB 0.364 41.115 40.800 -0.080 0.000 0.979 250 D HN 0.243 nan 8.370 nan 0.000 0.449 251 S N -1.598 114.015 115.700 -0.144 0.000 2.542 251 S HA 0.507 4.979 4.470 0.004 0.000 0.293 251 S C -1.607 172.880 174.600 -0.190 0.000 1.089 251 S CA -0.726 57.449 58.200 -0.042 0.000 0.961 251 S CB 0.767 63.962 63.200 -0.009 0.000 1.062 251 S HN 0.138 nan 8.310 nan 0.000 0.483 252 W N 1.894 123.192 121.300 -0.003 0.000 2.573 252 W HA 0.493 5.156 4.660 0.004 0.000 0.326 252 W C 0.534 177.052 176.519 -0.002 0.000 1.049 252 W CA -0.556 56.787 57.345 -0.002 0.000 1.220 252 W CB 1.140 30.599 29.460 -0.001 0.000 1.373 252 W HN 0.621 nan 8.180 nan 0.000 0.507 253 T N -1.812 112.848 114.554 0.176 0.000 2.944 253 T HA 0.316 4.668 4.350 0.004 0.000 0.284 253 T C 0.825 175.601 174.700 0.126 0.000 1.010 253 T CA -0.810 61.357 62.100 0.112 0.000 1.025 253 T CB 1.384 70.282 68.868 0.050 0.000 1.079 253 T HN 0.210 nan 8.240 nan 0.000 0.516 254 V N 1.642 121.606 119.914 0.084 0.000 2.317 254 V HA -0.248 3.875 4.120 0.004 0.000 0.251 254 V C 2.856 178.994 176.094 0.074 0.000 1.065 254 V CA 2.390 64.732 62.300 0.070 0.000 1.049 254 V CB -1.100 30.750 31.823 0.045 0.000 0.651 254 V HN 1.028 nan 8.190 nan 0.000 0.450 255 N N -0.221 118.518 118.700 0.064 0.000 2.120 255 N HA -0.209 4.533 4.740 0.004 0.000 0.188 255 N C 1.558 177.119 175.510 0.084 0.000 1.024 255 N CA 1.681 54.766 53.050 0.058 0.000 0.852 255 N CB -0.070 38.439 38.487 0.036 0.000 1.003 255 N HN 0.477 nan 8.380 nan 0.000 0.424 256 D N 1.118 121.585 120.400 0.113 0.000 2.104 256 D HA -0.122 4.521 4.640 0.004 0.000 0.194 256 D C 2.107 178.568 176.300 0.269 0.000 0.994 256 D CA 0.830 54.936 54.000 0.176 0.000 0.830 256 D CB -0.321 40.590 40.800 0.186 0.000 0.959 256 D HN 0.402 nan 8.370 nan 0.000 0.452 257 I N 0.962 121.687 120.570 0.258 0.000 2.179 257 I HA -0.287 3.885 4.170 0.004 0.000 0.242 257 I C 2.494 178.671 176.117 0.100 0.000 1.088 257 I CA 1.074 62.471 61.300 0.161 0.000 1.357 257 I CB -0.321 37.728 38.000 0.082 0.000 1.051 257 I HN 0.006 nan 8.210 nan 0.000 0.409 258 Q N 0.745 120.597 119.800 0.085 0.000 2.135 258 Q HA -0.236 4.107 4.340 0.004 0.000 0.204 258 Q C 2.167 178.210 176.000 0.071 0.000 0.981 258 Q CA 1.440 57.281 55.803 0.062 0.000 0.856 258 Q CB -0.139 28.630 28.738 0.050 0.000 0.902 258 Q HN 0.535 nan 8.270 nan 0.000 0.425 259 K N 0.121 120.574 120.400 0.090 0.000 2.116 259 K HA -0.080 4.242 4.320 0.004 0.000 0.203 259 K C 2.042 178.711 176.600 0.116 0.000 1.052 259 K CA 0.486 56.826 56.287 0.089 0.000 0.952 259 K CB -0.092 32.455 32.500 0.078 0.000 0.729 259 K HN 0.070 nan 8.250 nan 0.000 0.446 260 L N 1.348 122.661 121.223 0.149 0.000 2.046 260 L HA -0.126 4.217 4.340 0.004 0.000 0.208 260 L C 1.997 178.940 176.870 0.122 0.000 1.077 260 L CA 1.467 56.404 54.840 0.163 0.000 0.747 260 L CB -0.380 41.794 42.059 0.191 0.000 0.896 260 L HN -0.134 nan 8.230 nan 0.000 0.432 261 V N 0.061 120.024 119.914 0.081 0.000 2.407 261 V HA -0.194 3.928 4.120 0.004 0.000 0.248 261 V C 2.592 178.727 176.094 0.068 0.000 1.055 261 V CA 1.685 64.016 62.300 0.052 0.000 1.049 261 V CB -1.430 30.409 31.823 0.026 0.000 0.662 261 V HN 0.634 nan 8.190 nan 0.000 0.455 262 G N -0.067 108.781 108.800 0.080 0.000 2.418 262 G HA2 -0.238 3.725 3.960 0.004 0.000 0.217 262 G HA3 -0.238 3.725 3.960 0.004 0.000 0.217 262 G C 1.650 176.628 174.900 0.130 0.000 1.158 262 G CA 0.885 46.036 45.100 0.086 0.000 0.771 262 G HN 0.499 nan 8.290 nan 0.000 0.545 263 K N -0.027 120.476 120.400 0.171 0.000 2.025 263 K HA 0.149 4.471 4.320 0.004 0.000 0.207 263 K C 2.498 179.247 176.600 0.247 0.000 1.049 263 K CA 0.564 57.027 56.287 0.292 0.000 0.933 263 K CB -0.326 32.415 32.500 0.402 0.000 0.714 263 K HN 0.221 nan 8.250 nan 0.000 0.438 264 L N 1.368 122.707 121.223 0.193 0.000 1.989 264 L HA -0.273 4.069 4.340 0.004 0.000 0.211 264 L C 2.414 179.258 176.870 -0.043 0.000 1.071 264 L CA 1.483 56.369 54.840 0.077 0.000 0.749 264 L CB -0.677 41.422 42.059 0.066 0.000 0.890 264 L HN 0.290 nan 8.230 nan 0.000 0.431 265 N N -0.400 118.299 118.700 -0.001 0.000 2.021 265 N HA -0.312 4.430 4.740 0.004 0.000 0.198 265 N C 1.666 177.120 175.510 -0.093 0.000 1.041 265 N CA 2.179 55.205 53.050 -0.039 0.000 0.862 265 N CB -0.496 37.997 38.487 0.010 0.000 1.048 265 N HN 0.378 nan 8.380 nan 0.000 0.427 266 W N 1.008 122.182 121.300 -0.210 0.000 2.335 266 W HA -0.098 4.565 4.660 0.005 0.000 0.311 266 W C 2.249 178.481 176.519 -0.478 0.000 1.213 266 W CA 2.377 59.559 57.345 -0.272 0.000 1.274 266 W CB -0.720 28.628 29.460 -0.187 0.000 1.148 266 W HN 0.203 nan 8.180 nan 0.000 0.498 267 A N 0.044 122.582 122.820 -0.470 0.000 2.131 267 A HA -0.204 4.119 4.320 0.004 0.000 0.220 267 A C 1.988 179.185 177.584 -0.645 0.000 1.158 267 A CA 2.061 53.518 52.037 -0.967 0.000 0.665 267 A CB -1.418 16.715 19.000 -1.444 0.000 0.795 267 A HN 0.428 nan 8.150 nan 0.000 0.460 268 S N -0.849 114.562 115.700 -0.482 0.000 2.555 268 S HA -0.128 4.344 4.470 0.004 0.000 0.230 268 S C 1.594 175.891 174.600 -0.504 0.000 0.978 268 S CA 0.986 58.974 58.200 -0.354 0.000 0.934 268 S CB -0.355 62.695 63.200 -0.251 0.000 0.766 268 S HN 0.698 nan 8.310 nan 0.000 0.533 269 Q N 0.202 119.509 119.800 -0.822 0.000 2.297 269 Q HA 0.171 4.513 4.340 0.004 0.000 0.204 269 Q C 1.729 177.124 176.000 -1.009 0.000 0.962 269 Q CA 1.210 56.359 55.803 -1.089 0.000 0.879 269 Q CB -0.184 27.456 28.738 -1.830 0.000 0.947 269 Q HN 0.677 nan 8.270 nan 0.000 0.462 270 I N -1.566 118.516 120.570 -0.813 0.000 2.685 270 I HA -0.074 4.099 4.170 0.004 0.000 0.251 270 I C -0.033 175.719 176.117 -0.608 0.000 1.102 270 I CA 0.386 61.307 61.300 -0.633 0.000 1.442 270 I CB 0.378 38.046 38.000 -0.552 0.000 1.194 270 I HN 0.004 nan 8.210 nan 0.000 0.448 271 Y N 1.315 121.432 120.300 -0.304 0.000 2.491 271 Y HA 0.300 4.852 4.550 0.004 0.000 0.334 271 Y C -1.948 173.820 175.900 -0.220 0.000 0.969 271 Y CA -2.244 55.727 58.100 -0.216 0.000 1.241 271 Y CB 0.390 38.758 38.460 -0.154 0.000 1.105 271 Y HN -0.059 nan 8.280 nan 0.000 0.503 272 P HA -0.062 nan 4.420 nan 0.000 0.230 272 P C 1.443 178.706 177.300 -0.063 0.000 1.158 272 P CA 1.021 64.059 63.100 -0.103 0.000 0.769 272 P CB 0.466 32.097 31.700 -0.114 0.000 0.807 273 G N -0.904 107.881 108.800 -0.026 0.000 2.920 273 G HA2 0.018 3.981 3.960 0.004 0.000 0.208 273 G HA3 0.018 3.981 3.960 0.004 0.000 0.208 273 G C 0.517 175.393 174.900 -0.040 0.000 1.159 273 G CA -0.150 44.932 45.100 -0.030 0.000 0.784 273 G HN 0.233 nan 8.290 nan 0.000 0.535 274 I N 1.211 121.756 120.570 -0.043 0.000 2.471 274 I HA 0.218 4.391 4.170 0.004 0.000 0.286 274 I C -0.014 176.064 176.117 -0.066 0.000 1.079 274 I CA 0.294 61.559 61.300 -0.058 0.000 1.398 274 I CB 0.968 38.928 38.000 -0.067 0.000 1.403 274 I HN -0.044 nan 8.210 nan 0.000 0.530 275 K N 5.024 125.389 120.400 -0.058 0.000 2.435 275 K HA 0.503 4.825 4.320 0.004 0.000 0.251 275 K C -0.122 176.447 176.600 -0.053 0.000 0.954 275 K CA -0.647 55.606 56.287 -0.057 0.000 0.820 275 K CB 2.848 35.317 32.500 -0.052 0.000 1.292 275 K HN 0.441 nan 8.250 nan 0.000 0.436 276 V N -1.328 118.556 119.914 -0.050 0.000 3.199 276 V HA 0.194 4.316 4.120 0.004 0.000 0.331 276 V C 1.540 177.606 176.094 -0.046 0.000 1.446 276 V CA -0.190 62.082 62.300 -0.047 0.000 1.120 276 V CB 0.202 32.005 31.823 -0.034 0.000 1.051 276 V HN 0.802 nan 8.190 nan 0.000 0.495 277 R N 0.905 121.378 120.500 -0.046 0.000 2.097 277 R HA -0.162 4.181 4.340 0.004 0.000 0.236 277 R C 2.241 178.515 176.300 -0.044 0.000 1.135 277 R CA 2.581 58.656 56.100 -0.041 0.000 0.934 277 R CB -0.192 30.084 30.300 -0.039 0.000 0.846 277 R HN 0.529 nan 8.270 nan 0.000 0.431 278 Q N 0.453 120.222 119.800 -0.051 0.000 2.119 278 Q HA -0.116 4.227 4.340 0.004 0.000 0.201 278 Q C 2.322 178.282 176.000 -0.067 0.000 0.972 278 Q CA 1.272 57.041 55.803 -0.056 0.000 0.847 278 Q CB -0.207 28.494 28.738 -0.061 0.000 0.903 278 Q HN 0.458 nan 8.270 nan 0.000 0.433 279 L N -0.500 120.675 121.223 -0.079 0.000 2.027 279 L HA -0.190 4.152 4.340 0.004 0.000 0.206 279 L C 2.594 179.428 176.870 -0.060 0.000 1.074 279 L CA 0.843 55.627 54.840 -0.094 0.000 0.745 279 L CB -0.493 41.502 42.059 -0.107 0.000 0.898 279 L HN 0.238 nan 8.230 nan 0.000 0.433 280 C N 0.071 119.345 119.300 -0.044 0.000 2.410 280 C HA -0.164 4.299 4.460 0.004 0.000 0.281 280 C C 2.758 177.733 174.990 -0.024 0.000 1.318 280 C CA 0.870 59.871 59.018 -0.028 0.000 1.776 280 C CB -0.753 26.973 27.740 -0.024 0.000 1.942 280 C HN 0.394 nan 8.230 nan 0.000 0.508 281 K N 0.332 120.714 120.400 -0.031 0.000 2.148 281 K HA -0.016 4.307 4.320 0.004 0.000 0.204 281 K C 1.426 178.012 176.600 -0.022 0.000 1.050 281 K CA 0.983 57.255 56.287 -0.025 0.000 0.942 281 K CB -0.186 32.297 32.500 -0.029 0.000 0.724 281 K HN 0.515 nan 8.250 nan 0.000 0.446 282 L N 0.852 122.057 121.223 -0.029 0.000 2.622 282 L HA -0.089 4.253 4.340 0.004 0.000 0.233 282 L C 1.131 177.997 176.870 -0.008 0.000 1.156 282 L CA 0.107 54.934 54.840 -0.023 0.000 0.866 282 L CB -0.092 41.944 42.059 -0.039 0.000 0.980 282 L HN 0.080 nan 8.230 nan 0.000 0.448 283 L N -0.918 120.301 121.223 -0.007 0.000 2.664 283 L HA 0.184 4.526 4.340 0.004 0.000 0.233 283 L C 1.009 177.880 176.870 0.002 0.000 1.113 283 L CA 0.346 55.188 54.840 0.003 0.000 0.896 283 L CB -0.111 41.950 42.059 0.004 0.000 1.163 283 L HN 0.050 nan 8.230 nan 0.000 0.497 284 R N 0.556 121.055 120.500 -0.003 0.000 2.446 284 R HA 0.437 4.779 4.340 0.004 0.000 0.314 284 R C 0.384 176.684 176.300 0.001 0.000 1.003 284 R CA 0.706 56.804 56.100 -0.002 0.000 1.018 284 R CB -0.246 30.051 30.300 -0.006 0.000 0.945 284 R HN 0.249 nan 8.270 nan 0.000 0.419 285 G N 0.857 109.658 108.800 0.002 0.000 2.362 285 G HA2 -0.132 3.830 3.960 0.004 0.000 0.656 285 G HA3 -0.132 3.830 3.960 0.004 0.000 0.656 285 G C -0.412 174.492 174.900 0.006 0.000 1.376 285 G CA -0.552 44.551 45.100 0.004 0.000 0.971 285 G HN 0.467 nan 8.290 nan 0.000 0.636 286 T N -0.951 113.606 114.554 0.006 0.000 3.383 286 T HA 0.591 4.943 4.350 0.004 0.000 0.324 286 T C 0.334 175.040 174.700 0.009 0.000 1.822 286 T CA -0.341 61.764 62.100 0.008 0.000 1.424 286 T CB 0.034 68.906 68.868 0.006 0.000 1.093 286 T HN 0.603 nan 8.240 nan 0.000 0.748 287 K N 1.376 121.783 120.400 0.011 0.000 2.098 287 K HA 0.673 4.995 4.320 0.004 0.000 0.257 287 K C 0.612 177.221 176.600 0.014 0.000 0.999 287 K CA -0.811 55.483 56.287 0.013 0.000 0.924 287 K CB 0.975 33.484 32.500 0.016 0.000 1.028 287 K HN 0.563 nan 8.250 nan 0.000 0.466 288 A N 1.816 124.644 122.820 0.014 0.000 2.531 288 A HA -0.029 4.293 4.320 0.004 0.000 0.236 288 A C 0.994 178.589 177.584 0.017 0.000 1.062 288 A CA -0.204 51.841 52.037 0.013 0.000 0.760 288 A CB 0.021 19.028 19.000 0.011 0.000 0.995 288 A HN 0.694 nan 8.150 nan 0.000 0.501 289 L N 2.369 123.601 121.223 0.016 0.000 2.261 289 L HA -0.118 4.225 4.340 0.004 0.000 0.216 289 L C 2.608 179.491 176.870 0.021 0.000 1.114 289 L CA 2.688 57.539 54.840 0.020 0.000 0.777 289 L CB -0.553 41.515 42.059 0.016 0.000 0.910 289 L HN 0.942 nan 8.230 nan 0.000 0.440 290 T N -4.654 109.910 114.554 0.016 0.000 3.081 290 T HA 0.040 4.392 4.350 0.004 0.000 0.250 290 T C 0.824 175.535 174.700 0.018 0.000 1.100 290 T CA -0.353 61.755 62.100 0.013 0.000 1.038 290 T CB -0.202 68.670 68.868 0.006 0.000 0.962 290 T HN 0.303 nan 8.240 nan 0.000 0.516 291 E N 1.333 121.547 120.200 0.022 0.000 2.392 291 E HA 0.281 4.633 4.350 0.004 0.000 0.264 291 E C -0.807 175.817 176.600 0.039 0.000 1.024 291 E CA -0.438 55.978 56.400 0.026 0.000 0.903 291 E CB 0.814 30.528 29.700 0.024 0.000 0.963 291 E HN 0.070 nan 8.360 nan 0.000 0.432 292 V N 5.811 125.748 119.914 0.039 0.000 2.498 292 V HA 0.142 4.264 4.120 0.004 0.000 0.279 292 V C 0.073 176.205 176.094 0.063 0.000 1.048 292 V CA -0.340 61.994 62.300 0.057 0.000 0.967 292 V CB 0.985 32.836 31.823 0.045 0.000 0.988 292 V HN 0.536 nan 8.190 nan 0.000 0.473 293 I N 7.459 128.084 120.570 0.092 0.000 2.389 293 I HA 0.396 4.569 4.170 0.004 0.000 0.288 293 I C -2.192 173.976 176.117 0.084 0.000 0.999 293 I CA -2.663 58.681 61.300 0.073 0.000 1.129 293 I CB 1.824 39.862 38.000 0.063 0.000 1.288 293 I HN 0.443 nan 8.210 nan 0.000 0.444 294 P HA 0.256 nan 4.420 nan 0.000 0.282 294 P C -0.454 176.854 177.300 0.014 0.000 1.274 294 P CA -0.384 62.746 63.100 0.050 0.000 0.770 294 P CB 1.000 32.721 31.700 0.034 0.000 0.867 295 L N 3.577 124.798 121.223 -0.004 0.000 2.455 295 L HA 0.089 4.431 4.340 0.004 0.000 0.272 295 L C 1.743 178.581 176.870 -0.054 0.000 1.174 295 L CA 0.007 54.801 54.840 -0.077 0.000 0.869 295 L CB 0.096 42.056 42.059 -0.164 0.000 1.130 295 L HN 0.485 nan 8.230 nan 0.000 0.474 296 T N -0.939 113.579 114.554 -0.061 0.000 2.726 296 T HA 0.068 4.421 4.350 0.004 0.000 0.294 296 T C 1.007 175.676 174.700 -0.051 0.000 1.013 296 T CA -0.718 61.355 62.100 -0.045 0.000 0.996 296 T CB 1.095 69.937 68.868 -0.043 0.000 1.016 296 T HN 0.540 nan 8.240 nan 0.000 0.529 297 E N 0.462 120.639 120.200 -0.038 0.000 2.152 297 E HA -0.089 4.263 4.350 0.004 0.000 0.192 297 E C 2.053 178.625 176.600 -0.046 0.000 0.983 297 E CA 0.934 57.311 56.400 -0.037 0.000 0.818 297 E CB -0.109 29.576 29.700 -0.025 0.000 0.758 297 E HN 0.687 nan 8.360 nan 0.000 0.467 298 E N 1.313 121.485 120.200 -0.047 0.000 2.051 298 E HA -0.108 4.244 4.350 0.004 0.000 0.192 298 E C 1.962 178.520 176.600 -0.069 0.000 0.991 298 E CA 1.270 57.640 56.400 -0.050 0.000 0.799 298 E CB -0.453 29.221 29.700 -0.044 0.000 0.748 298 E HN 0.244 nan 8.360 nan 0.000 0.449 299 A N 0.909 123.676 122.820 -0.087 0.000 2.019 299 A HA -0.225 4.097 4.320 0.004 0.000 0.219 299 A C 1.945 179.440 177.584 -0.148 0.000 1.164 299 A CA 1.541 53.503 52.037 -0.125 0.000 0.644 299 A CB -0.390 18.518 19.000 -0.152 0.000 0.805 299 A HN 0.214 nan 8.150 nan 0.000 0.449 300 E N -0.820 119.308 120.200 -0.120 0.000 2.046 300 E HA -0.137 4.216 4.350 0.004 0.000 0.190 300 E C 1.984 178.537 176.600 -0.080 0.000 0.982 300 E CA 1.118 57.453 56.400 -0.109 0.000 0.800 300 E CB -0.251 29.406 29.700 -0.072 0.000 0.756 300 E HN 0.543 nan 8.360 nan 0.000 0.449 301 L N 1.747 122.933 121.223 -0.062 0.000 2.046 301 L HA -0.202 4.140 4.340 0.004 0.000 0.208 301 L C 2.256 179.093 176.870 -0.055 0.000 1.077 301 L CA 1.914 56.726 54.840 -0.048 0.000 0.747 301 L CB -0.298 41.737 42.059 -0.039 0.000 0.896 301 L HN 0.080 nan 8.230 nan 0.000 0.432 302 E N -0.482 119.678 120.200 -0.067 0.000 2.058 302 E HA -0.259 4.094 4.350 0.004 0.000 0.194 302 E C 2.297 178.852 176.600 -0.075 0.000 0.997 302 E CA 1.652 58.011 56.400 -0.069 0.000 0.801 302 E CB -0.279 29.374 29.700 -0.078 0.000 0.746 302 E HN 0.613 nan 8.360 nan 0.000 0.450 303 L N 0.183 121.347 121.223 -0.099 0.000 2.046 303 L HA -0.181 4.161 4.340 0.004 0.000 0.208 303 L C 2.542 179.378 176.870 -0.058 0.000 1.077 303 L CA 1.278 56.059 54.840 -0.100 0.000 0.747 303 L CB -0.459 41.504 42.059 -0.159 0.000 0.896 303 L HN 0.270 nan 8.230 nan 0.000 0.432 304 A N -0.452 122.338 122.820 -0.050 0.000 1.902 304 A HA -0.237 4.085 4.320 0.004 0.000 0.217 304 A C 2.057 179.621 177.584 -0.033 0.000 1.181 304 A CA 1.639 53.657 52.037 -0.031 0.000 0.623 304 A CB -0.454 18.530 19.000 -0.026 0.000 0.818 304 A HN 0.481 nan 8.150 nan 0.000 0.443 305 E N -0.104 120.072 120.200 -0.040 0.000 2.077 305 E HA -0.168 4.184 4.350 0.004 0.000 0.193 305 E C 1.651 178.219 176.600 -0.053 0.000 0.989 305 E CA 1.072 57.447 56.400 -0.041 0.000 0.800 305 E CB -0.209 29.467 29.700 -0.040 0.000 0.746 305 E HN 0.552 nan 8.360 nan 0.000 0.452 306 N N 0.819 119.486 118.700 -0.054 0.000 2.244 306 N HA -0.110 4.632 4.740 0.004 0.000 0.183 306 N C 1.691 177.161 175.510 -0.067 0.000 1.016 306 N CA 0.819 53.832 53.050 -0.061 0.000 0.866 306 N CB -0.146 38.319 38.487 -0.037 0.000 0.980 306 N HN 0.160 nan 8.380 nan 0.000 0.430 307 R N 0.831 121.305 120.500 -0.044 0.000 2.075 307 R HA 0.007 4.349 4.340 0.004 0.000 0.232 307 R C 1.845 178.113 176.300 -0.054 0.000 1.126 307 R CA 0.720 56.798 56.100 -0.036 0.000 0.963 307 R CB -0.013 30.279 30.300 -0.013 0.000 0.858 307 R HN 0.207 nan 8.270 nan 0.000 0.435 308 E N 1.015 121.186 120.200 -0.050 0.000 2.038 308 E HA -0.185 4.167 4.350 0.004 0.000 0.195 308 E C 2.086 178.639 176.600 -0.077 0.000 1.000 308 E CA 1.195 57.569 56.400 -0.044 0.000 0.803 308 E CB -0.223 29.460 29.700 -0.029 0.000 0.750 308 E HN 0.330 nan 8.360 nan 0.000 0.448 309 I N 0.925 121.424 120.570 -0.119 0.000 2.185 309 I HA -0.292 3.880 4.170 0.004 0.000 0.246 309 I C 2.098 177.982 176.117 -0.390 0.000 1.088 309 I CA 1.066 62.241 61.300 -0.208 0.000 1.347 309 I CB -0.246 37.618 38.000 -0.225 0.000 1.041 309 I HN 0.038 nan 8.210 nan 0.000 0.415 310 L N 0.196 121.208 121.223 -0.350 0.000 2.627 310 L HA -0.014 4.329 4.340 0.004 0.000 0.233 310 L C 1.965 178.768 176.870 -0.113 0.000 1.144 310 L CA 0.327 54.966 54.840 -0.334 0.000 0.892 310 L CB -0.416 41.541 42.059 -0.170 0.000 1.039 310 L HN 0.122 nan 8.230 nan 0.000 0.442 311 K N 0.282 120.640 120.400 -0.071 0.000 2.366 311 K HA 0.052 4.374 4.320 0.004 0.000 0.198 311 K C 0.057 176.683 176.600 0.044 0.000 1.044 311 K CA 0.677 56.962 56.287 -0.003 0.000 0.973 311 K CB 0.305 32.807 32.500 0.003 0.000 0.767 311 K HN 0.395 nan 8.250 nan 0.000 0.475 312 E N -0.477 119.764 120.200 0.069 0.000 2.429 312 E HA 0.280 4.632 4.350 0.004 0.000 0.276 312 E C -2.754 173.984 176.600 0.230 0.000 0.953 312 E CA -2.269 54.214 56.400 0.139 0.000 0.787 312 E CB 1.940 31.732 29.700 0.153 0.000 1.307 312 E HN -0.189 nan 8.360 nan 0.000 0.458 313 P HA 0.002 nan 4.420 nan 0.000 0.272 313 P C -0.780 176.635 177.300 0.193 0.000 1.230 313 P CA -0.391 62.850 63.100 0.235 0.000 0.788 313 P CB 0.493 32.293 31.700 0.166 0.000 0.949 314 V N 3.602 123.534 119.914 0.030 0.000 2.585 314 V HA -0.013 4.109 4.120 0.004 0.000 0.296 314 V C 0.400 176.480 176.094 -0.023 0.000 1.035 314 V CA 0.234 62.437 62.300 -0.162 0.000 1.084 314 V CB -0.767 30.768 31.823 -0.480 0.000 0.953 314 V HN 0.486 nan 8.190 nan 0.000 0.483 315 H N 4.722 123.765 119.070 -0.044 0.000 2.895 315 H HA 0.320 4.878 4.556 0.004 0.000 0.371 315 H C 1.406 176.648 175.328 -0.144 0.000 1.219 315 H CA 0.169 56.178 56.048 -0.066 0.000 1.431 315 H CB 0.419 30.173 29.762 -0.014 0.000 1.414 315 H HN 1.080 nan 8.280 nan 0.000 0.617 316 G N 0.435 109.181 108.800 -0.090 0.000 2.168 316 G HA2 -0.292 3.670 3.960 0.004 0.000 0.263 316 G HA3 -0.292 3.670 3.960 0.004 0.000 0.263 316 G C 0.015 174.626 174.900 -0.481 0.000 0.977 316 G CA 0.335 45.286 45.100 -0.248 0.000 0.659 316 G HN 0.459 nan 8.290 nan 0.000 0.533 317 V N 1.082 120.699 119.914 -0.496 0.000 2.385 317 V HA 0.627 4.750 4.120 0.004 0.000 0.269 317 V C -0.061 175.744 176.094 -0.483 0.000 1.043 317 V CA -0.467 61.630 62.300 -0.337 0.000 0.906 317 V CB 0.457 32.198 31.823 -0.137 0.000 0.995 317 V HN 0.253 nan 8.190 nan 0.000 0.467 318 Y N 3.060 123.407 120.300 0.077 0.000 2.570 318 Y HA 0.463 5.015 4.550 0.004 0.000 0.345 318 Y C -0.280 175.682 175.900 0.104 0.000 1.014 318 Y CA -1.510 56.657 58.100 0.111 0.000 1.063 318 Y CB 1.438 39.948 38.460 0.084 0.000 1.272 318 Y HN 0.609 nan 8.280 nan 0.000 0.477 319 Y N 2.286 122.721 120.300 0.223 0.000 2.377 319 Y HA 0.256 4.808 4.550 0.004 0.000 0.330 319 Y C -0.362 175.565 175.900 0.045 0.000 1.108 319 Y CA -0.141 57.996 58.100 0.063 0.000 1.308 319 Y CB 0.575 39.109 38.460 0.124 0.000 1.216 319 Y HN 0.556 nan 8.280 nan 0.000 0.518 320 D N 8.490 128.430 120.400 -0.766 0.000 2.414 320 D HA 0.264 4.906 4.640 0.004 0.000 0.232 320 D C -2.203 173.566 176.300 -0.886 0.000 1.070 320 D CA -2.351 51.309 54.000 -0.567 0.000 0.839 320 D CB 2.194 42.809 40.800 -0.308 0.000 1.079 320 D HN 0.362 nan 8.370 nan 0.000 0.521 321 P HA -0.142 nan 4.420 nan 0.000 0.216 321 P C 1.335 178.532 177.300 -0.172 0.000 1.150 321 P CA 1.112 64.074 63.100 -0.230 0.000 0.837 321 P CB 0.170 31.915 31.700 0.075 0.000 0.786 322 S N -1.969 113.638 115.700 -0.155 0.000 2.547 322 S HA -0.024 4.448 4.470 0.004 0.000 0.235 322 S C 0.715 175.238 174.600 -0.129 0.000 0.980 322 S CA 0.532 58.667 58.200 -0.108 0.000 0.941 322 S CB -0.773 62.377 63.200 -0.082 0.000 0.763 322 S HN 0.128 nan 8.310 nan 0.000 0.532 323 K N 0.733 121.013 120.400 -0.200 0.000 2.295 323 K HA 0.457 4.779 4.320 0.004 0.000 0.239 323 K C -1.228 175.249 176.600 -0.204 0.000 0.991 323 K CA -0.977 55.199 56.287 -0.187 0.000 0.845 323 K CB 0.701 33.081 32.500 -0.200 0.000 1.197 323 K HN 0.054 nan 8.250 nan 0.000 0.441 324 D N 1.340 121.636 120.400 -0.174 0.000 2.304 324 D HA 0.180 4.822 4.640 0.004 0.000 0.247 324 D C -0.259 175.892 176.300 -0.250 0.000 1.089 324 D CA -0.113 53.780 54.000 -0.178 0.000 0.910 324 D CB 0.960 41.670 40.800 -0.150 0.000 1.199 324 D HN 0.192 nan 8.370 nan 0.000 0.426 325 L N 2.321 123.384 121.223 -0.267 0.000 2.292 325 L HA 0.391 4.733 4.340 0.004 0.000 0.284 325 L C 0.143 176.755 176.870 -0.431 0.000 1.065 325 L CA -0.424 54.193 54.840 -0.372 0.000 0.806 325 L CB 0.803 42.635 42.059 -0.378 0.000 1.175 325 L HN 0.145 nan 8.230 nan 0.000 0.431 326 I N 2.848 123.060 120.570 -0.596 0.000 2.474 326 I HA 0.564 4.736 4.170 0.004 0.000 0.294 326 I C -0.150 175.495 176.117 -0.787 0.000 1.005 326 I CA -0.574 60.292 61.300 -0.724 0.000 1.113 326 I CB 2.026 39.460 38.000 -0.943 0.000 1.289 326 I HN 0.587 nan 8.210 nan 0.000 0.436 327 A N 5.570 127.964 122.820 -0.709 0.000 2.311 327 A HA 0.552 4.874 4.320 0.004 0.000 0.306 327 A C -0.685 176.689 177.584 -0.350 0.000 1.189 327 A CA -0.485 51.181 52.037 -0.618 0.000 0.791 327 A CB 1.042 19.334 19.000 -1.181 0.000 1.172 327 A HN 0.757 nan 8.150 nan 0.000 0.481 328 E N 2.489 122.630 120.200 -0.098 0.000 2.183 328 E HA 0.637 4.989 4.350 0.004 0.000 0.271 328 E C -1.306 175.365 176.600 0.118 0.000 0.919 328 E CA -0.416 56.010 56.400 0.043 0.000 0.781 328 E CB 1.270 31.059 29.700 0.149 0.000 1.140 328 E HN 0.664 nan 8.360 nan 0.000 0.402 329 I N 3.075 123.735 120.570 0.149 0.000 2.509 329 I HA 0.241 4.413 4.170 0.004 0.000 0.293 329 I C -0.879 175.373 176.117 0.225 0.000 1.020 329 I CA -0.904 60.529 61.300 0.222 0.000 1.088 329 I CB 2.022 40.160 38.000 0.230 0.000 1.267 329 I HN 0.378 nan 8.210 nan 0.000 0.430 330 Q N 4.478 124.424 119.800 0.245 0.000 2.337 330 Q HA 0.363 4.705 4.340 0.004 0.000 0.266 330 Q C -0.682 175.410 176.000 0.152 0.000 1.023 330 Q CA -0.774 55.135 55.803 0.177 0.000 0.829 330 Q CB 2.320 31.127 28.738 0.116 0.000 1.306 330 Q HN 0.326 nan 8.270 nan 0.000 0.449 331 K N 2.361 122.755 120.400 -0.011 0.000 2.292 331 K HA 0.068 4.390 4.320 0.004 0.000 0.290 331 K C 0.168 176.546 176.600 -0.371 0.000 1.083 331 K CA -0.026 55.969 56.287 -0.487 0.000 0.918 331 K CB 0.586 32.762 32.500 -0.541 0.000 1.089 331 K HN 0.571 nan 8.250 nan 0.000 0.473 332 Q N 2.347 121.915 119.800 -0.388 0.000 2.269 332 Q HA 0.074 4.416 4.340 0.004 0.000 0.201 332 Q C 0.661 176.514 176.000 -0.245 0.000 0.946 332 Q CA 0.947 56.616 55.803 -0.224 0.000 0.877 332 Q CB 0.401 29.062 28.738 -0.127 0.000 0.963 332 Q HN 0.986 nan 8.270 nan 0.000 0.472 333 G N 0.456 109.032 108.800 -0.373 0.000 2.570 333 G HA2 -0.182 3.780 3.960 0.004 0.000 0.686 333 G HA3 -0.182 3.780 3.960 0.004 0.000 0.686 333 G C -0.808 173.983 174.900 -0.183 0.000 1.257 333 G CA -0.360 44.587 45.100 -0.255 0.000 0.846 333 G HN 0.196 nan 8.290 nan 0.000 0.627 334 Q N -1.329 118.402 119.800 -0.115 0.000 2.457 334 Q HA -0.134 4.208 4.340 0.004 0.000 0.283 334 Q C 1.618 177.599 176.000 -0.033 0.000 1.234 334 Q CA 2.172 57.941 55.803 -0.056 0.000 0.877 334 Q CB -1.630 27.080 28.738 -0.047 0.000 1.250 334 Q HN 2.879 nan 8.270 nan 0.000 0.481 335 G N -0.958 107.821 108.800 -0.035 0.000 2.162 335 G HA2 -0.324 3.638 3.960 0.004 0.000 0.260 335 G HA3 -0.324 3.638 3.960 0.004 0.000 0.260 335 G C -0.089 174.872 174.900 0.101 0.000 0.976 335 G CA 0.649 45.808 45.100 0.098 0.000 0.655 335 G HN 0.316 nan 8.290 nan 0.000 0.533 336 Q N -1.112 118.609 119.800 -0.131 0.000 2.245 336 Q HA 0.720 5.062 4.340 0.004 0.000 0.256 336 Q C -0.607 175.213 176.000 -0.301 0.000 0.942 336 Q CA -0.183 55.587 55.803 -0.054 0.000 0.896 336 Q CB 0.984 29.697 28.738 -0.042 0.000 1.272 336 Q HN 0.426 nan 8.270 nan 0.000 0.442 337 W N 0.384 121.780 121.300 0.158 0.000 3.129 337 W HA 0.553 5.215 4.660 0.004 0.000 0.333 337 W C -0.676 175.969 176.519 0.210 0.000 1.141 337 W CA -0.773 56.681 57.345 0.182 0.000 1.224 337 W CB 1.408 31.003 29.460 0.225 0.000 1.393 337 W HN 0.535 nan 8.180 nan 0.000 0.499 338 T N -0.209 114.561 114.554 0.360 0.000 2.885 338 T HA 0.832 5.184 4.350 0.004 0.000 0.285 338 T C -1.130 173.738 174.700 0.280 0.000 1.019 338 T CA -0.687 61.562 62.100 0.249 0.000 1.010 338 T CB 1.788 70.723 68.868 0.111 0.000 1.022 338 T HN 0.451 nan 8.240 nan 0.000 0.466 339 Y N -0.613 119.700 120.300 0.021 0.000 2.615 339 Y HA 0.818 5.370 4.550 0.003 0.000 0.341 339 Y C -1.550 174.283 175.900 -0.112 0.000 1.089 339 Y CA -1.548 56.537 58.100 -0.026 0.000 1.049 339 Y CB 1.511 39.985 38.460 0.023 0.000 1.296 339 Y HN 0.594 nan 8.280 nan 0.000 0.470 340 Q N 2.175 121.965 119.800 -0.016 0.000 2.263 340 Q HA 0.588 4.930 4.340 0.004 0.000 0.266 340 Q C -1.498 174.575 176.000 0.122 0.000 1.002 340 Q CA -0.434 55.342 55.803 -0.045 0.000 0.790 340 Q CB 2.890 31.562 28.738 -0.110 0.000 1.272 340 Q HN 0.762 nan 8.270 nan 0.000 0.435 341 I N 3.956 124.594 120.570 0.112 0.000 2.353 341 I HA 0.607 4.779 4.170 0.004 0.000 0.293 341 I C -0.707 175.435 176.117 0.042 0.000 0.992 341 I CA -0.892 60.398 61.300 -0.018 0.000 1.268 341 I CB 0.521 38.548 38.000 0.045 0.000 1.387 341 I HN 0.682 nan 8.210 nan 0.000 0.478 342 Y N 2.992 123.191 120.300 -0.169 0.000 2.788 342 Y HA 0.420 4.972 4.550 0.003 0.000 0.335 342 Y C -0.467 175.309 175.900 -0.207 0.000 1.287 342 Y CA -0.909 57.093 58.100 -0.163 0.000 1.068 342 Y CB 0.960 39.346 38.460 -0.122 0.000 1.340 342 Y HN 0.441 nan 8.280 nan 0.000 0.449 343 Q N -0.600 119.236 119.800 0.060 0.000 2.384 343 Q HA 0.278 4.620 4.340 0.004 0.000 0.264 343 Q C -0.740 175.315 176.000 0.090 0.000 0.825 343 Q CA 0.015 55.779 55.803 -0.065 0.000 0.984 343 Q CB 1.375 30.009 28.738 -0.174 0.000 1.183 343 Q HN 0.550 nan 8.270 nan 0.000 0.537 344 E N 1.312 121.601 120.200 0.148 0.000 2.238 344 E HA 0.374 4.726 4.350 0.004 0.000 0.267 344 E C -2.633 173.932 176.600 -0.058 0.000 0.887 344 E CA -2.369 54.063 56.400 0.055 0.000 0.769 344 E CB 1.634 31.331 29.700 -0.004 0.000 1.187 344 E HN -0.102 nan 8.360 nan 0.000 0.416 345 P HA 0.028 nan 4.420 nan 0.000 0.265 345 P C -0.319 176.698 177.300 -0.472 0.000 1.193 345 P CA 0.378 63.099 63.100 -0.631 0.000 0.765 345 P CB 0.006 31.415 31.700 -0.485 0.000 0.823 346 F N -0.090 119.608 119.950 -0.421 0.000 2.825 346 F HA -0.269 4.261 4.527 0.004 0.000 0.358 346 F C 0.587 176.246 175.800 -0.235 0.000 0.639 346 F CA 0.825 58.642 58.000 -0.305 0.000 1.153 346 F CB -1.586 37.211 39.000 -0.338 0.000 1.610 346 F HN 0.344 nan 8.300 nan 0.000 0.305 347 K N 1.501 121.849 120.400 -0.086 0.000 2.459 347 K HA 0.243 4.565 4.320 0.004 0.000 0.218 347 K C -0.345 176.261 176.600 0.009 0.000 1.067 347 K CA -0.501 55.761 56.287 -0.042 0.000 1.045 347 K CB 0.340 32.817 32.500 -0.038 0.000 1.623 347 K HN 0.029 nan 8.250 nan 0.000 0.509 348 N N 2.563 121.287 118.700 0.039 0.000 2.475 348 N HA 0.052 4.794 4.740 0.004 0.000 0.267 348 N C 0.966 176.548 175.510 0.120 0.000 1.169 348 N CA 0.088 53.206 53.050 0.112 0.000 0.947 348 N CB 1.133 39.704 38.487 0.141 0.000 1.061 348 N HN 0.347 nan 8.380 nan 0.000 0.466 349 L N 1.304 122.614 121.223 0.145 0.000 2.270 349 L HA 0.094 4.437 4.340 0.004 0.000 0.210 349 L C 0.934 177.967 176.870 0.271 0.000 1.104 349 L CA 0.841 55.806 54.840 0.208 0.000 0.804 349 L CB 0.048 42.214 42.059 0.178 0.000 0.937 349 L HN 0.496 nan 8.230 nan 0.000 0.450 350 K N -0.473 120.057 120.400 0.217 0.000 2.589 350 K HA 0.296 4.619 4.320 0.004 0.000 0.265 350 K C -1.252 175.379 176.600 0.053 0.000 0.935 350 K CA -0.388 56.006 56.287 0.178 0.000 0.850 350 K CB 1.766 34.429 32.500 0.272 0.000 1.372 350 K HN -0.063 nan 8.250 nan 0.000 0.420 351 T N -0.619 113.901 114.554 -0.057 0.000 2.883 351 T HA 0.940 5.292 4.350 0.004 0.000 0.296 351 T C -0.045 174.367 174.700 -0.480 0.000 1.117 351 T CA -0.307 61.626 62.100 -0.279 0.000 1.006 351 T CB 2.057 70.875 68.868 -0.082 0.000 1.191 351 T HN 0.812 nan 8.240 nan 0.000 0.508 352 G N 0.093 108.387 108.800 -0.844 0.000 2.428 352 G HA2 0.568 4.530 3.960 0.004 0.000 0.304 352 G HA3 0.568 4.530 3.960 0.004 0.000 0.304 352 G C -2.154 172.540 174.900 -0.343 0.000 1.303 352 G CA -0.951 43.777 45.100 -0.619 0.000 0.825 352 G HN 0.820 nan 8.290 nan 0.000 0.484 353 K N -1.044 119.415 120.400 0.098 0.000 2.477 353 K HA 0.657 4.979 4.320 0.004 0.000 0.255 353 K C -2.194 174.661 176.600 0.426 0.000 0.952 353 K CA -0.957 55.490 56.287 0.267 0.000 0.826 353 K CB 2.617 35.202 32.500 0.141 0.000 1.331 353 K HN 0.632 nan 8.250 nan 0.000 0.437 354 Y N 1.158 121.642 120.300 0.306 0.000 2.386 354 Y HA 0.594 5.146 4.550 0.003 0.000 0.334 354 Y C -1.651 174.414 175.900 0.276 0.000 1.002 354 Y CA -0.598 57.644 58.100 0.237 0.000 1.068 354 Y CB 1.956 40.512 38.460 0.160 0.000 1.203 354 Y HN 0.623 nan 8.280 nan 0.000 0.443 355 A N 7.149 129.772 122.820 -0.329 0.000 2.258 355 A HA 0.519 4.841 4.320 0.004 0.000 0.316 355 A C -0.512 176.839 177.584 -0.388 0.000 1.279 355 A CA -0.952 50.982 52.037 -0.171 0.000 0.876 355 A CB 0.203 19.141 19.000 -0.103 0.000 1.170 355 A HN 0.939 nan 8.150 nan 0.000 0.520 356 R N 3.341 123.845 120.500 0.007 0.000 2.466 356 R HA 0.001 4.343 4.340 0.004 0.000 0.280 356 R C -0.212 176.051 176.300 -0.063 0.000 0.926 356 R CA 0.320 56.468 56.100 0.080 0.000 1.127 356 R CB -0.011 30.414 30.300 0.208 0.000 0.871 356 R HN 0.514 nan 8.270 nan 0.000 0.421 357 M N 2.331 121.909 119.600 -0.036 0.000 2.202 357 M HA 0.134 4.616 4.480 0.004 0.000 0.316 357 M C 0.710 176.994 176.300 -0.027 0.000 1.138 357 M CA -0.452 54.824 55.300 -0.039 0.000 1.151 357 M CB 0.387 32.992 32.600 0.008 0.000 1.422 357 M HN 0.668 nan 8.290 nan 0.000 0.471 358 R N 0.122 120.614 120.500 -0.013 0.000 2.480 358 R HA 0.208 4.550 4.340 0.004 0.000 0.303 358 R C 0.877 177.142 176.300 -0.058 0.000 0.985 358 R CA 1.489 57.594 56.100 0.008 0.000 1.051 358 R CB -0.211 30.105 30.300 0.027 0.000 0.935 358 R HN 0.937 nan 8.270 nan 0.000 0.410 359 G N 2.236 110.930 108.800 -0.176 0.000 2.232 359 G HA2 -0.310 3.652 3.960 0.004 0.000 0.226 359 G HA3 -0.310 3.652 3.960 0.004 0.000 0.226 359 G C 0.534 174.945 174.900 -0.815 0.000 0.996 359 G CA 0.124 44.905 45.100 -0.532 0.000 0.626 359 G HN 0.775 nan 8.290 nan 0.000 0.509 360 A N 1.390 123.929 122.820 -0.468 0.000 2.275 360 A HA 0.389 4.712 4.320 0.004 0.000 0.212 360 A C 1.721 179.179 177.584 -0.210 0.000 1.201 360 A CA 1.207 53.067 52.037 -0.295 0.000 0.843 360 A CB -0.873 18.050 19.000 -0.129 0.000 0.873 360 A HN 0.886 nan 8.150 nan 0.000 0.492 361 H N 0.499 119.577 119.070 0.013 0.000 2.375 361 H HA -0.211 4.348 4.556 0.004 0.000 0.289 361 H C 1.424 176.759 175.328 0.010 0.000 1.121 361 H CA 1.778 57.835 56.048 0.016 0.000 1.207 361 H CB -1.079 28.687 29.762 0.007 0.000 1.355 361 H HN 0.549 nan 8.280 nan 0.000 0.486 362 T N -2.328 112.320 114.554 0.157 0.000 3.134 362 T HA 0.106 4.459 4.350 0.004 0.000 0.260 362 T C 0.499 175.199 174.700 -0.001 0.000 1.027 362 T CA -0.458 61.692 62.100 0.083 0.000 0.913 362 T CB 0.104 69.032 68.868 0.099 0.000 1.046 362 T HN 0.156 nan 8.240 nan 0.000 0.553 363 N N 1.358 120.035 118.700 -0.039 0.000 2.623 363 N HA 0.217 4.959 4.740 0.004 0.000 0.256 363 N C -0.348 175.125 175.510 -0.062 0.000 1.045 363 N CA -0.215 52.770 53.050 -0.109 0.000 0.863 363 N CB 1.727 40.082 38.487 -0.221 0.000 1.182 363 N HN -0.055 nan 8.380 nan 0.000 0.523 364 D N 2.014 122.431 120.400 0.029 0.000 2.087 364 D HA -0.137 4.506 4.640 0.004 0.000 0.192 364 D C 1.819 178.172 176.300 0.087 0.000 0.993 364 D CA 1.287 55.404 54.000 0.194 0.000 0.828 364 D CB 0.226 41.164 40.800 0.230 0.000 0.968 364 D HN 0.311 nan 8.370 nan 0.000 0.448 365 V N 1.001 120.922 119.914 0.012 0.000 2.439 365 V HA -0.264 3.859 4.120 0.004 0.000 0.253 365 V C 2.400 178.360 176.094 -0.223 0.000 1.074 365 V CA 1.775 64.081 62.300 0.011 0.000 1.076 365 V CB -0.446 31.418 31.823 0.068 0.000 0.664 365 V HN 0.236 nan 8.190 nan 0.000 0.461 366 K N -0.432 119.643 120.400 -0.542 0.000 2.076 366 K HA -0.165 4.157 4.320 0.004 0.000 0.204 366 K C 2.243 178.637 176.600 -0.345 0.000 1.051 366 K CA 1.274 57.080 56.287 -0.802 0.000 0.949 366 K CB -0.040 31.911 32.500 -0.915 0.000 0.726 366 K HN 0.517 nan 8.250 nan 0.000 0.443 367 Q N 0.702 120.366 119.800 -0.228 0.000 2.079 367 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 367 Q C 2.184 177.839 176.000 -0.576 0.000 0.974 367 Q CA 1.227 56.904 55.803 -0.210 0.000 0.840 367 Q CB -0.032 28.735 28.738 0.048 0.000 0.898 367 Q HN 0.321 nan 8.270 nan 0.000 0.430 368 L N 0.760 121.595 121.223 -0.648 0.000 2.083 368 L HA -0.188 4.154 4.340 0.004 0.000 0.209 368 L C 2.511 179.229 176.870 -0.252 0.000 1.083 368 L CA 1.840 56.279 54.840 -0.669 0.000 0.752 368 L CB -0.564 41.303 42.059 -0.320 0.000 0.899 368 L HN 0.485 nan 8.230 nan 0.000 0.433 369 T N -4.134 110.426 114.554 0.010 0.000 2.904 369 T HA -0.169 4.184 4.350 0.004 0.000 0.267 369 T C 1.528 176.216 174.700 -0.019 0.000 1.059 369 T CA 1.049 63.286 62.100 0.229 0.000 1.137 369 T CB -0.248 68.822 68.868 0.336 0.000 0.879 369 T HN 0.397 nan 8.240 nan 0.000 0.467 370 E N 1.495 121.583 120.200 -0.187 0.000 2.106 370 E HA 0.108 4.460 4.350 0.004 0.000 0.192 370 E C 2.614 178.904 176.600 -0.517 0.000 0.984 370 E CA 0.863 57.108 56.400 -0.259 0.000 0.806 370 E CB -0.322 29.297 29.700 -0.135 0.000 0.750 370 E HN 0.677 nan 8.360 nan 0.000 0.458 371 A N 0.942 123.274 122.820 -0.814 0.000 1.902 371 A HA -0.138 4.184 4.320 0.004 0.000 0.217 371 A C 2.488 179.778 177.584 -0.490 0.000 1.181 371 A CA 1.089 52.547 52.037 -0.964 0.000 0.623 371 A CB -0.631 17.794 19.000 -0.959 0.000 0.818 371 A HN 0.112 nan 8.150 nan 0.000 0.443 372 V N 0.142 119.845 119.914 -0.351 0.000 2.343 372 V HA -0.320 3.802 4.120 0.004 0.000 0.247 372 V C 2.664 178.691 176.094 -0.110 0.000 1.051 372 V CA 2.245 64.341 62.300 -0.340 0.000 1.036 372 V CB -0.936 30.670 31.823 -0.362 0.000 0.654 372 V HN 0.632 nan 8.190 nan 0.000 0.451 373 Q N -0.152 119.592 119.800 -0.094 0.000 2.084 373 Q HA -0.269 4.073 4.340 0.004 0.000 0.202 373 Q C 2.377 178.421 176.000 0.074 0.000 0.978 373 Q CA 1.807 57.615 55.803 0.008 0.000 0.844 373 Q CB -0.251 28.307 28.738 -0.300 0.000 0.898 373 Q HN 0.586 nan 8.270 nan 0.000 0.426 374 K N 0.962 121.300 120.400 -0.104 0.000 2.057 374 K HA -0.137 4.185 4.320 0.004 0.000 0.207 374 K C 1.909 178.410 176.600 -0.166 0.000 1.049 374 K CA 1.088 57.307 56.287 -0.113 0.000 0.931 374 K CB -0.023 32.361 32.500 -0.193 0.000 0.714 374 K HN 0.129 nan 8.250 nan 0.000 0.440 375 I N 0.399 120.843 120.570 -0.210 0.000 2.439 375 I HA -0.188 3.984 4.170 0.004 0.000 0.251 375 I C 1.932 178.037 176.117 -0.020 0.000 1.139 375 I CA 1.000 62.171 61.300 -0.215 0.000 1.438 375 I CB -0.142 37.748 38.000 -0.183 0.000 1.085 375 I HN 0.184 nan 8.210 nan 0.000 0.427 376 T N -0.126 114.488 114.554 0.101 0.000 2.857 376 T HA -0.110 4.242 4.350 0.004 0.000 0.266 376 T C 1.938 176.495 174.700 -0.238 0.000 1.048 376 T CA 1.805 63.886 62.100 -0.032 0.000 1.139 376 T CB -0.233 68.564 68.868 -0.117 0.000 0.874 376 T HN 0.336 nan 8.240 nan 0.000 0.455 377 T N 2.109 116.629 114.554 -0.057 0.000 2.777 377 T HA -0.065 4.288 4.350 0.004 0.000 0.266 377 T C 1.909 176.586 174.700 -0.039 0.000 1.040 377 T CA 1.035 63.167 62.100 0.053 0.000 1.141 377 T CB -0.212 68.833 68.868 0.295 0.000 0.868 377 T HN 0.492 nan 8.240 nan 0.000 0.444 378 E N 0.853 120.982 120.200 -0.118 0.000 2.051 378 E HA -0.124 4.228 4.350 0.004 0.000 0.192 378 E C 2.529 179.029 176.600 -0.167 0.000 0.991 378 E CA 1.136 57.384 56.400 -0.254 0.000 0.799 378 E CB -0.215 29.067 29.700 -0.697 0.000 0.748 378 E HN 0.313 nan 8.360 nan 0.000 0.449 379 S N 0.568 116.196 115.700 -0.121 0.000 2.365 379 S HA -0.186 4.286 4.470 0.004 0.000 0.225 379 S C 2.004 176.522 174.600 -0.137 0.000 1.039 379 S CA 1.059 59.279 58.200 0.033 0.000 1.033 379 S CB -0.260 62.978 63.200 0.063 0.000 0.887 379 S HN 0.181 nan 8.310 nan 0.000 0.447 380 I N 0.868 121.246 120.570 -0.321 0.000 2.099 380 I HA -0.184 3.988 4.170 0.004 0.000 0.239 380 I C 2.313 178.168 176.117 -0.436 0.000 1.066 380 I CA 1.307 62.307 61.300 -0.499 0.000 1.324 380 I CB -0.755 36.827 38.000 -0.698 0.000 1.037 380 I HN 0.194 nan 8.210 nan 0.000 0.401 381 V N 1.454 121.142 119.914 -0.376 0.000 2.278 381 V HA -0.331 3.791 4.120 0.004 0.000 0.251 381 V C 2.275 178.239 176.094 -0.216 0.000 1.062 381 V CA 2.283 64.440 62.300 -0.240 0.000 1.038 381 V CB -0.478 31.326 31.823 -0.032 0.000 0.646 381 V HN 0.346 nan 8.190 nan 0.000 0.447 382 I N -1.959 118.371 120.570 -0.399 0.000 2.233 382 I HA -0.169 4.003 4.170 0.004 0.000 0.243 382 I C 1.969 177.581 176.117 -0.843 0.000 1.093 382 I CA 1.543 62.414 61.300 -0.715 0.000 1.380 382 I CB -0.266 36.920 38.000 -1.355 0.000 1.067 382 I HN 0.404 nan 8.210 nan 0.000 0.413 383 W N 0.203 121.210 121.300 -0.489 0.000 2.870 383 W HA 0.394 5.056 4.660 0.003 0.000 0.358 383 W C 1.313 177.305 176.519 -0.878 0.000 1.043 383 W CA 0.430 57.350 57.345 -0.708 0.000 1.692 383 W CB -0.210 28.825 29.460 -0.707 0.000 1.100 383 W HN 0.306 nan 8.180 nan 0.000 0.557 384 G N 2.704 110.984 108.800 -0.868 0.000 2.179 384 G HA2 -0.325 3.637 3.960 0.004 0.000 0.257 384 G HA3 -0.325 3.637 3.960 0.004 0.000 0.257 384 G C 0.103 174.928 174.900 -0.125 0.000 1.010 384 G CA 1.078 45.858 45.100 -0.532 0.000 0.736 384 G HN 0.400 nan 8.290 nan 0.000 0.513 385 K N -1.461 118.820 120.400 -0.197 0.000 2.556 385 K HA 0.738 5.060 4.320 0.004 0.000 0.274 385 K C -0.159 176.312 176.600 -0.215 0.000 0.966 385 K CA -0.425 55.801 56.287 -0.103 0.000 0.865 385 K CB 1.060 33.604 32.500 0.073 0.000 1.444 385 K HN 0.408 nan 8.250 nan 0.000 0.433 386 T N -0.214 114.233 114.554 -0.178 0.000 2.909 386 T HA 0.511 4.863 4.350 0.004 0.000 0.289 386 T C -2.089 172.556 174.700 -0.092 0.000 1.005 386 T CA -1.488 60.511 62.100 -0.169 0.000 1.084 386 T CB 0.951 69.748 68.868 -0.119 0.000 0.975 386 T HN 0.532 nan 8.240 nan 0.000 0.509 387 P HA 0.358 nan 4.420 nan 0.000 0.281 387 P C -1.023 176.135 177.300 -0.237 0.000 1.264 387 P CA -0.890 62.041 63.100 -0.283 0.000 0.824 387 P CB 1.068 32.469 31.700 -0.497 0.000 1.092 388 K N 1.276 121.509 120.400 -0.280 0.000 2.211 388 K HA 0.372 4.694 4.320 0.004 0.000 0.275 388 K C -0.917 175.539 176.600 -0.241 0.000 1.024 388 K CA -0.461 55.741 56.287 -0.143 0.000 0.887 388 K CB 0.105 32.518 32.500 -0.146 0.000 1.084 388 K HN 0.192 nan 8.250 nan 0.000 0.463 389 F N 2.758 122.639 119.950 -0.114 0.000 2.379 389 F HA 0.334 4.863 4.527 0.004 0.000 0.332 389 F C 0.551 176.247 175.800 -0.173 0.000 1.096 389 F CA -0.538 57.384 58.000 -0.131 0.000 1.105 389 F CB 1.162 40.096 39.000 -0.110 0.000 1.189 389 F HN 0.196 nan 8.300 nan 0.000 0.515 390 K N 4.715 125.122 120.400 0.011 0.000 2.404 390 K HA 0.407 4.729 4.320 0.004 0.000 0.257 390 K C -1.012 175.567 176.600 -0.034 0.000 1.026 390 K CA -0.221 56.040 56.287 -0.043 0.000 0.951 390 K CB 1.254 33.747 32.500 -0.011 0.000 1.203 390 K HN 0.563 nan 8.250 nan 0.000 0.446 391 L N 4.944 126.069 121.223 -0.164 0.000 2.275 391 L HA 0.293 4.636 4.340 0.004 0.000 0.288 391 L C -1.679 175.186 176.870 -0.008 0.000 1.046 391 L CA -1.875 52.856 54.840 -0.181 0.000 0.805 391 L CB 1.234 42.962 42.059 -0.552 0.000 1.193 391 L HN 0.223 nan 8.230 nan 0.000 0.426 392 P HA 0.226 nan 4.420 nan 0.000 0.220 392 P C -0.602 176.792 177.300 0.157 0.000 1.806 392 P CA 0.312 63.492 63.100 0.134 0.000 0.976 392 P CB 0.404 32.208 31.700 0.175 0.000 1.952 393 I N -0.953 119.709 120.570 0.153 0.000 2.908 393 I HA 0.265 4.437 4.170 0.004 0.000 0.300 393 I C -1.207 174.977 176.117 0.111 0.000 1.385 393 I CA -1.175 60.220 61.300 0.158 0.000 1.004 393 I CB 3.080 41.192 38.000 0.186 0.000 1.309 393 I HN -0.134 nan 8.210 nan 0.000 0.449 394 Q N 5.256 125.078 119.800 0.037 0.000 2.304 394 Q HA 0.130 4.472 4.340 0.004 0.000 0.260 394 Q C 0.840 176.628 176.000 -0.353 0.000 0.965 394 Q CA 0.008 55.751 55.803 -0.100 0.000 0.898 394 Q CB 1.525 30.247 28.738 -0.027 0.000 1.196 394 Q HN 0.668 nan 8.270 nan 0.000 0.402 395 K N 3.126 123.037 120.400 -0.815 0.000 2.052 395 K HA -0.321 4.002 4.320 0.004 0.000 0.215 395 K C 1.069 177.380 176.600 -0.482 0.000 1.053 395 K CA 2.420 57.945 56.287 -1.270 0.000 0.934 395 K CB 0.177 32.133 32.500 -0.907 0.000 0.717 395 K HN 0.638 nan 8.250 nan 0.000 0.450 396 E N -0.128 119.910 120.200 -0.269 0.000 2.058 396 E HA -0.145 4.207 4.350 0.004 0.000 0.194 396 E C 2.017 178.541 176.600 -0.126 0.000 0.997 396 E CA 2.013 58.315 56.400 -0.163 0.000 0.801 396 E CB -0.497 29.138 29.700 -0.108 0.000 0.746 396 E HN 0.402 nan 8.360 nan 0.000 0.450 397 T N 0.459 115.006 114.554 -0.012 0.000 2.652 397 T HA -0.197 4.156 4.350 0.004 0.000 0.267 397 T C 1.381 176.232 174.700 0.251 0.000 1.039 397 T CA 1.300 63.521 62.100 0.201 0.000 1.153 397 T CB -0.522 68.506 68.868 0.267 0.000 0.863 397 T HN 0.398 nan 8.240 nan 0.000 0.428 398 W N 2.006 123.278 121.300 -0.047 0.000 2.332 398 W HA -0.163 4.499 4.660 0.003 0.000 0.321 398 W C 1.988 178.519 176.519 0.020 0.000 1.219 398 W CA 1.532 58.856 57.345 -0.034 0.000 1.277 398 W CB -0.281 29.085 29.460 -0.157 0.000 1.161 398 W HN 0.376 nan 8.180 nan 0.000 0.476 399 E N -0.478 119.685 120.200 -0.062 0.000 2.204 399 E HA -0.189 4.163 4.350 0.004 0.000 0.195 399 E C 2.002 178.383 176.600 -0.365 0.000 0.990 399 E CA 2.100 58.407 56.400 -0.154 0.000 0.821 399 E CB -0.326 29.307 29.700 -0.112 0.000 0.750 399 E HN 0.150 nan 8.360 nan 0.000 0.477 400 T N -0.633 113.661 114.554 -0.434 0.000 2.915 400 T HA -0.104 4.248 4.350 0.004 0.000 0.269 400 T C 0.757 174.935 174.700 -0.870 0.000 1.071 400 T CA 0.829 62.460 62.100 -0.781 0.000 1.132 400 T CB 0.005 68.094 68.868 -1.298 0.000 0.878 400 T HN 0.354 nan 8.240 nan 0.000 0.479 401 W N -0.401 120.735 121.300 -0.272 0.000 2.661 401 W HA 0.256 4.918 4.660 0.003 0.000 0.288 401 W C 1.789 178.065 176.519 -0.404 0.000 1.014 401 W CA -0.985 56.191 57.345 -0.283 0.000 1.396 401 W CB -0.607 28.836 29.460 -0.029 0.000 0.963 401 W HN 0.354 nan 8.180 nan 0.000 0.584 402 W N 2.279 123.256 121.300 -0.538 0.000 2.308 402 W HA -0.267 4.395 4.660 0.003 0.000 0.301 402 W C 1.505 177.795 176.519 -0.381 0.000 1.220 402 W CA 2.472 59.377 57.345 -0.734 0.000 1.240 402 W CB -1.923 26.464 29.460 -1.789 0.000 1.142 402 W HN -0.129 nan 8.180 nan 0.000 0.521 403 T N -1.390 112.343 114.554 -1.368 0.000 3.035 403 T HA -0.131 4.221 4.350 0.004 0.000 0.268 403 T C 1.443 175.854 174.700 -0.483 0.000 1.109 403 T CA 1.288 62.715 62.100 -1.121 0.000 1.119 403 T CB -0.381 67.577 68.868 -1.515 0.000 0.900 403 T HN 0.010 nan 8.240 nan 0.000 0.503 404 E N 0.947 120.794 120.200 -0.589 0.000 2.265 404 E HA -0.053 4.299 4.350 0.004 0.000 0.196 404 E C 0.647 176.754 176.600 -0.822 0.000 0.996 404 E CA 1.048 57.009 56.400 -0.731 0.000 0.832 404 E CB -0.170 28.884 29.700 -1.078 0.000 0.756 404 E HN 0.876 nan 8.360 nan 0.000 0.491 405 Y N -2.789 117.520 120.300 0.015 0.000 2.563 405 Y HA 0.165 4.717 4.550 0.003 0.000 0.250 405 Y C 0.858 176.826 175.900 0.114 0.000 1.126 405 Y CA -0.983 57.142 58.100 0.041 0.000 1.231 405 Y CB 0.031 38.502 38.460 0.019 0.000 1.288 405 Y HN -0.019 nan 8.280 nan 0.000 0.537 406 W N 3.558 124.900 121.300 0.069 0.000 2.158 406 W HA 0.104 4.766 4.660 0.003 0.000 0.339 406 W C 0.047 176.606 176.519 0.066 0.000 1.294 406 W CA 0.945 58.377 57.345 0.144 0.000 1.231 406 W CB 0.969 30.585 29.460 0.261 0.000 1.143 406 W HN 0.270 nan 8.180 nan 0.000 0.571 407 Q N 2.800 122.348 119.800 -0.420 0.000 2.089 407 Q HA 0.201 4.543 4.340 0.004 0.000 0.227 407 Q C 0.296 176.031 176.000 -0.443 0.000 0.774 407 Q CA -0.253 55.373 55.803 -0.295 0.000 0.960 407 Q CB 1.232 29.830 28.738 -0.233 0.000 1.179 407 Q HN 0.390 nan 8.270 nan 0.000 0.460 408 A N 0.642 122.921 122.820 -0.902 0.000 2.304 408 A HA 0.310 4.632 4.320 0.004 0.000 0.271 408 A C 1.204 178.565 177.584 -0.372 0.000 1.091 408 A CA 0.222 51.686 52.037 -0.955 0.000 0.812 408 A CB 0.429 18.179 19.000 -2.082 0.000 1.056 408 A HN 0.262 nan 8.150 nan 0.000 0.489 409 T N -1.508 112.780 114.554 -0.445 0.000 3.043 409 T HA 0.047 4.400 4.350 0.004 0.000 0.263 409 T C 0.631 175.436 174.700 0.174 0.000 1.094 409 T CA 0.481 62.547 62.100 -0.056 0.000 1.127 409 T CB -0.333 68.521 68.868 -0.023 0.000 0.905 409 T HN 0.691 nan 8.240 nan 0.000 0.490 410 W N 0.551 122.136 121.300 0.475 0.000 2.481 410 W HA 0.756 5.418 4.660 0.003 0.000 0.369 410 W C -0.854 176.063 176.519 0.663 0.000 1.235 410 W CA -1.664 55.978 57.345 0.495 0.000 1.344 410 W CB 0.581 30.334 29.460 0.489 0.000 1.360 410 W HN -0.076 nan 8.180 nan 0.000 0.658 411 I N 2.393 123.510 120.570 0.912 0.000 2.586 411 I HA 0.186 4.359 4.170 0.004 0.000 0.288 411 I C -2.113 174.190 176.117 0.310 0.000 1.147 411 I CA -2.096 59.538 61.300 0.558 0.000 1.047 411 I CB 2.470 40.558 38.000 0.147 0.000 1.244 411 I HN 0.004 nan 8.210 nan 0.000 0.429 412 P HA 0.302 nan 4.420 nan 0.000 0.282 412 P C -0.843 176.294 177.300 -0.271 0.000 1.287 412 P CA -0.394 62.775 63.100 0.115 0.000 0.792 412 P CB 1.168 33.069 31.700 0.336 0.000 1.163 413 E N -0.541 119.562 120.200 -0.161 0.000 2.283 413 E HA 0.425 4.777 4.350 0.004 0.000 0.267 413 E C -0.661 175.826 176.600 -0.188 0.000 1.045 413 E CA 0.132 56.317 56.400 -0.359 0.000 0.884 413 E CB 0.738 30.333 29.700 -0.175 0.000 1.106 413 E HN 0.495 nan 8.360 nan 0.000 0.408 414 W N -0.004 121.197 121.300 -0.165 0.000 3.275 414 W HA 0.445 5.108 4.660 0.005 0.000 0.306 414 W C -1.119 175.080 176.519 -0.533 0.000 1.259 414 W CA -0.961 56.180 57.345 -0.339 0.000 1.194 414 W CB -0.137 29.001 29.460 -0.537 0.000 1.375 414 W HN 0.481 nan 8.180 nan 0.000 0.564 415 E N 0.838 120.849 120.200 -0.316 0.000 2.416 415 E HA 0.783 5.135 4.350 0.004 0.000 0.273 415 E C -1.797 174.357 176.600 -0.744 0.000 0.935 415 E CA -1.092 55.031 56.400 -0.461 0.000 0.784 415 E CB 2.429 32.042 29.700 -0.145 0.000 1.301 415 E HN 0.273 nan 8.360 nan 0.000 0.454 416 F N 0.969 120.915 119.950 -0.007 0.000 2.436 416 F HA 0.512 5.042 4.527 0.005 0.000 0.340 416 F C 0.240 176.037 175.800 -0.004 0.000 1.113 416 F CA -0.808 57.164 58.000 -0.047 0.000 1.022 416 F CB 1.865 40.832 39.000 -0.055 0.000 1.128 416 F HN 0.455 nan 8.300 nan 0.000 0.466 417 V N -0.356 119.636 119.914 0.131 0.000 3.155 417 V HA 0.647 4.769 4.120 0.004 0.000 0.313 417 V C -1.051 175.102 176.094 0.098 0.000 1.162 417 V CA -1.044 61.315 62.300 0.099 0.000 1.048 417 V CB 2.320 34.182 31.823 0.065 0.000 1.092 417 V HN 0.648 nan 8.190 nan 0.000 0.447 418 N N 1.274 120.024 118.700 0.082 0.000 2.558 418 N HA 0.347 5.090 4.740 0.004 0.000 0.242 418 N C -0.356 175.195 175.510 0.069 0.000 0.979 418 N CA -0.235 52.859 53.050 0.073 0.000 0.931 418 N CB 1.235 39.761 38.487 0.064 0.000 1.122 418 N HN 0.869 nan 8.380 nan 0.000 0.508 419 T N 3.244 117.840 114.554 0.070 0.000 2.822 419 T HA 0.052 4.404 4.350 0.004 0.000 0.288 419 T C -2.093 172.638 174.700 0.052 0.000 0.991 419 T CA -0.192 61.948 62.100 0.067 0.000 1.176 419 T CB -0.041 68.864 68.868 0.062 0.000 0.951 419 T HN 0.203 nan 8.240 nan 0.000 0.526 420 P HA 0.187 nan 4.420 nan 0.000 0.271 420 P C -1.791 175.506 177.300 -0.005 0.000 1.226 420 P CA -1.438 61.688 63.100 0.044 0.000 0.765 420 P CB 0.452 32.203 31.700 0.085 0.000 0.835 421 P HA -0.199 nan 4.420 nan 0.000 0.218 421 P C 1.228 178.466 177.300 -0.104 0.000 1.152 421 P CA 1.416 64.492 63.100 -0.039 0.000 0.857 421 P CB -0.052 31.637 31.700 -0.019 0.000 0.787 422 L N -1.680 119.432 121.223 -0.186 0.000 2.131 422 L HA -0.092 4.251 4.340 0.004 0.000 0.206 422 L C 2.256 178.720 176.870 -0.678 0.000 1.087 422 L CA 0.884 55.475 54.840 -0.416 0.000 0.767 422 L CB -0.764 40.963 42.059 -0.554 0.000 0.917 422 L HN -0.143 nan 8.230 nan 0.000 0.441 423 V N 0.055 119.642 119.914 -0.545 0.000 2.469 423 V HA -0.286 3.837 4.120 0.004 0.000 0.251 423 V C 2.579 178.671 176.094 -0.004 0.000 1.064 423 V CA 1.645 63.735 62.300 -0.349 0.000 1.066 423 V CB -0.700 31.173 31.823 0.082 0.000 0.667 423 V HN 0.433 nan 8.190 nan 0.000 0.461 424 K N 0.143 120.527 120.400 -0.027 0.000 2.031 424 K HA -0.097 4.226 4.320 0.004 0.000 0.205 424 K C 2.108 178.704 176.600 -0.008 0.000 1.049 424 K CA 1.252 57.557 56.287 0.032 0.000 0.939 424 K CB -0.326 32.172 32.500 -0.003 0.000 0.717 424 K HN 0.315 nan 8.250 nan 0.000 0.438 425 L N 1.017 122.197 121.223 -0.072 0.000 2.042 425 L HA -0.175 4.167 4.340 0.004 0.000 0.210 425 L C 2.296 179.134 176.870 -0.054 0.000 1.076 425 L CA 1.576 56.379 54.840 -0.062 0.000 0.749 425 L CB -1.135 40.886 42.059 -0.064 0.000 0.893 425 L HN 0.408 nan 8.230 nan 0.000 0.432 426 W N -0.497 120.604 121.300 -0.330 0.000 2.353 426 W HA -0.294 4.368 4.660 0.003 0.000 0.319 426 W C 2.223 178.591 176.519 -0.252 0.000 1.207 426 W CA 1.398 58.527 57.345 -0.361 0.000 1.291 426 W CB -0.477 28.552 29.460 -0.720 0.000 1.159 426 W HN 0.155 nan 8.180 nan 0.000 0.478 427 Y N 1.199 121.417 120.300 -0.136 0.000 2.639 427 Y HA -0.160 4.392 4.550 0.003 0.000 0.297 427 Y C 2.620 178.416 175.900 -0.174 0.000 1.151 427 Y CA 1.656 59.650 58.100 -0.177 0.000 1.335 427 Y CB -1.023 37.449 38.460 0.019 0.000 0.994 427 Y HN 0.226 nan 8.280 nan 0.000 0.548 428 Q N -0.162 119.604 119.800 -0.057 0.000 2.230 428 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 428 Q C 1.307 177.231 176.000 -0.127 0.000 0.963 428 Q CA 0.794 56.560 55.803 -0.062 0.000 0.866 428 Q CB -0.025 28.677 28.738 -0.061 0.000 0.931 428 Q HN 0.396 nan 8.270 nan 0.000 0.452 429 L N 1.549 122.619 121.223 -0.255 0.000 2.551 429 L HA 0.040 4.382 4.340 0.004 0.000 0.228 429 L C 0.674 177.388 176.870 -0.259 0.000 1.153 429 L CA 0.928 55.585 54.840 -0.306 0.000 0.851 429 L CB -0.694 41.046 42.059 -0.532 0.000 0.959 429 L HN 0.220 nan 8.230 nan 0.000 0.451 430 E N 0.944 121.025 120.200 -0.198 0.000 2.481 430 E HA -0.113 4.239 4.350 0.004 0.000 0.263 430 E C 0.497 177.055 176.600 -0.069 0.000 0.992 430 E CA 0.207 56.543 56.400 -0.107 0.000 0.938 430 E CB 0.423 30.108 29.700 -0.025 0.000 0.933 430 E HN 0.089 nan 8.360 nan 0.000 0.453 431 K N 3.058 123.431 120.400 -0.045 0.000 2.270 431 K HA 0.092 4.414 4.320 0.004 0.000 0.276 431 K C -0.469 176.128 176.600 -0.005 0.000 1.023 431 K CA -0.055 56.216 56.287 -0.026 0.000 0.955 431 K CB 0.679 33.171 32.500 -0.014 0.000 0.975 431 K HN 0.497 nan 8.250 nan 0.000 0.471 432 E N 0.000 120.197 120.200 -0.005 0.000 2.725 432 E HA 0.000 4.352 4.350 0.004 0.000 0.291 432 E CA 0.000 56.403 56.400 0.005 0.000 0.976 432 E CB 0.000 29.700 29.700 0.000 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440