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 1gq2_1_D DATA FIRST_RESID 23 DATA SEQUENCE KKGYEVLRDP HLNKGXAFTL EERQQLNIHG LLPPCFLGQD AQVYSILKNF DATA SEQUENCE ERLTSDLDRY ILLXSLQDRN EKLFYKVLTS DIERFXPIVY TPTVGLACQH DATA SEQUENCE YGLAFRRPRG LFITIHDRGH IATXLQSWPE SVIKAIVVTD GERILGLGDL DATA SEQUENCE GCYGXGIPVG KLALYTACGG VKPHQCLPVX LDVGTDNETL LKDPLYIGLR DATA SEQUENCE HKRIRGQAYD DLLDEFXEAV TSRYGXNCLI QFEDFANANA FRLLHKYRNK DATA SEQUENCE YCTFNDDIQG TASVAVAGLL AALRITKNRL SDHTVLFQGA GEAALGIANL DATA SEQUENCE IVXAXQKEGV SKEEAIKRIW XVDSKGLIVK GRXASLTPEK EHFAHEHCXX DATA SEQUENCE EXKNLEDIVK DIKPTVLIGV AAIGGAFTQQ ILQDXAAFNK RPIIFALSNP DATA SEQUENCE TSKAECTAEQ LYKYTEGRGI FASGSPFDPV TLPSGQTLYP GQGNNSYVFP DATA SEQUENCE GVALGVISCG LKHIGDDVFL TTAEVIAQEV SEENLQEGRL YPPLVTIQQV DATA SEQUENCE SLKIAVRIAK EAYRNNTAST YPQPEDLEAF IRSQVYSTDY NCFVADSYTW DATA SEQUENCE PEEAXKVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.608 176.600 0.014 0.000 0.988 23 K CA 0.000 56.298 56.287 0.019 0.000 0.838 23 K CB 0.000 32.507 32.500 0.012 0.000 1.064 24 K N -0.564 119.810 120.400 -0.043 0.000 2.499 24 K HA 0.677 4.996 4.320 -0.000 0.000 0.284 24 K C -0.990 175.510 176.600 -0.166 0.000 1.039 24 K CA -0.164 56.071 56.287 -0.085 0.000 0.873 24 K CB 1.634 34.094 32.500 -0.066 0.000 1.545 24 K HN 0.997 nan 8.250 nan 0.000 0.402 25 G N -0.108 108.589 108.800 -0.172 0.000 2.757 25 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.638 25 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.638 25 G C 0.198 174.938 174.900 -0.266 0.000 1.344 25 G CA 0.323 45.298 45.100 -0.209 0.000 0.855 25 G HN 0.854 nan 8.290 nan 0.000 0.537 26 Y N -1.264 119.004 120.300 -0.054 0.000 2.446 26 Y HA 0.055 4.605 4.550 -0.000 0.000 0.287 26 Y C 2.235 178.117 175.900 -0.029 0.000 1.159 26 Y CA 1.790 59.862 58.100 -0.047 0.000 1.297 26 Y CB -0.471 37.967 38.460 -0.038 0.000 0.974 26 Y HN 0.653 nan 8.280 nan 0.000 0.557 27 E N 0.943 120.647 120.200 -0.827 0.000 2.160 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 27 E C 2.038 178.545 176.600 -0.155 0.000 0.991 27 E CA 1.312 57.437 56.400 -0.457 0.000 0.810 27 E CB -0.335 29.077 29.700 -0.480 0.000 0.742 27 E HN 0.423 nan 8.360 nan 0.000 0.466 28 V N 0.222 120.053 119.914 -0.137 0.000 2.427 28 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 28 V C 2.143 178.254 176.094 0.028 0.000 1.051 28 V CA 1.367 63.644 62.300 -0.038 0.000 1.048 28 V CB -0.334 31.437 31.823 -0.087 0.000 0.666 28 V HN 0.323 nan 8.190 nan 0.000 0.456 29 L N -0.743 120.500 121.223 0.033 0.000 2.201 29 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 29 L C 2.536 179.442 176.870 0.060 0.000 1.105 29 L CA 1.230 56.119 54.840 0.081 0.000 0.775 29 L CB -0.425 41.684 42.059 0.083 0.000 0.913 29 L HN 0.200 nan 8.230 nan 0.000 0.440 30 R N -0.534 120.000 120.500 0.056 0.000 2.276 30 R HA 0.022 4.362 4.340 -0.000 0.000 0.196 30 R C 0.362 176.678 176.300 0.028 0.000 0.961 30 R CA 0.256 56.384 56.100 0.046 0.000 1.024 30 R CB -0.130 30.212 30.300 0.071 0.000 0.940 30 R HN 0.066 nan 8.270 nan 0.000 0.480 31 D N 0.667 121.087 120.400 0.034 0.000 2.428 31 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 31 D C -1.676 174.660 176.300 0.059 0.000 1.123 31 D CA -2.338 51.688 54.000 0.044 0.000 0.869 31 D CB 1.442 42.277 40.800 0.059 0.000 1.032 31 D HN -0.019 nan 8.370 nan 0.000 0.506 32 P HA -0.183 nan 4.420 nan 0.000 0.223 32 P C 1.215 178.589 177.300 0.122 0.000 1.144 32 P CA 1.012 64.144 63.100 0.053 0.000 0.783 32 P CB 0.122 31.825 31.700 0.005 0.000 0.771 33 H N -0.292 118.778 119.070 0.001 0.000 2.470 33 H HA 0.091 4.647 4.556 -0.000 0.000 0.289 33 H C 1.815 177.188 175.328 0.075 0.000 1.033 33 H CA 0.621 56.654 56.048 -0.025 0.000 1.331 33 H CB 0.162 29.782 29.762 -0.236 0.000 1.414 33 H HN 0.106 nan 8.280 nan 0.000 0.545 34 L N -0.065 121.189 121.223 0.053 0.000 2.362 34 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 34 L C 1.085 178.003 176.870 0.080 0.000 1.060 34 L CA -0.026 54.910 54.840 0.158 0.000 0.827 34 L CB -0.199 42.012 42.059 0.253 0.000 1.027 34 L HN 0.193 nan 8.230 nan 0.000 0.474 35 N N 1.725 120.444 118.700 0.031 0.000 2.217 35 N HA -0.129 4.610 4.740 -0.000 0.000 0.268 35 N C 0.295 175.615 175.510 -0.316 0.000 1.290 35 N CA 0.331 53.339 53.050 -0.071 0.000 0.831 35 N CB 0.519 39.005 38.487 -0.000 0.000 1.057 35 N HN 0.236 nan 8.380 nan 0.000 0.481 36 K N 2.703 122.558 120.400 -0.907 0.000 2.374 36 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 36 K C 0.885 177.048 176.600 -0.728 0.000 1.040 36 K CA 0.153 55.765 56.287 -1.125 0.000 1.085 36 K CB 0.687 32.022 32.500 -1.942 0.000 0.873 36 K HN 0.852 nan 8.250 nan 0.000 0.539 40 F N 2.461 122.325 119.950 -0.143 0.000 2.538 40 F HA 0.305 4.832 4.527 -0.000 0.000 0.371 40 F C 1.263 177.117 175.800 0.089 0.000 1.087 40 F CA 0.636 58.574 58.000 -0.104 0.000 1.250 40 F CB 0.947 39.863 39.000 -0.139 0.000 1.110 40 F HN 0.068 nan 8.300 nan 0.000 0.570 41 T N 4.810 119.525 114.554 0.270 0.000 2.860 41 T HA 0.004 4.354 4.350 -0.000 0.000 0.299 41 T C 1.119 175.872 174.700 0.087 0.000 1.045 41 T CA -0.629 61.542 62.100 0.118 0.000 1.071 41 T CB 1.019 69.898 68.868 0.019 0.000 0.985 41 T HN 0.527 nan 8.240 nan 0.000 0.537 42 L N 1.674 122.789 121.223 -0.180 0.000 2.079 42 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 42 L C 2.398 179.189 176.870 -0.132 0.000 1.081 42 L CA 1.902 56.657 54.840 -0.142 0.000 0.752 42 L CB -0.562 41.253 42.059 -0.407 0.000 0.896 42 L HN 0.815 nan 8.230 nan 0.000 0.433 43 E N -0.771 119.355 120.200 -0.124 0.000 2.072 43 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 43 E C 1.976 178.542 176.600 -0.056 0.000 0.985 43 E CA 1.182 57.528 56.400 -0.090 0.000 0.801 43 E CB -0.052 29.607 29.700 -0.069 0.000 0.750 43 E HN 0.638 nan 8.360 nan 0.000 0.452 44 E N 0.305 120.495 120.200 -0.017 0.000 2.058 44 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 44 E C 2.262 178.771 176.600 -0.152 0.000 0.997 44 E CA 1.069 57.456 56.400 -0.022 0.000 0.801 44 E CB -0.100 29.655 29.700 0.092 0.000 0.746 44 E HN 0.226 nan 8.360 nan 0.000 0.450 45 R N 0.820 121.246 120.500 -0.123 0.000 2.091 45 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 45 R C 2.421 178.674 176.300 -0.078 0.000 1.136 45 R CA 1.384 57.405 56.100 -0.133 0.000 0.959 45 R CB -0.284 30.058 30.300 0.070 0.000 0.856 45 R HN 0.257 nan 8.270 nan 0.000 0.437 46 Q N 0.452 120.204 119.800 -0.080 0.000 2.079 46 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 46 Q C 2.149 178.114 176.000 -0.058 0.000 0.974 46 Q CA 1.304 57.067 55.803 -0.067 0.000 0.840 46 Q CB 0.102 28.771 28.738 -0.116 0.000 0.898 46 Q HN 0.436 nan 8.270 nan 0.000 0.430 47 Q N -0.054 119.706 119.800 -0.068 0.000 2.172 47 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 47 Q C 1.781 177.742 176.000 -0.066 0.000 0.964 47 Q CA 0.668 56.439 55.803 -0.053 0.000 0.855 47 Q CB 0.203 28.922 28.738 -0.032 0.000 0.918 47 Q HN 0.382 nan 8.270 nan 0.000 0.444 48 L N 0.183 121.334 121.223 -0.119 0.000 2.554 48 L HA 0.020 4.360 4.340 -0.000 0.000 0.226 48 L C -0.181 176.607 176.870 -0.136 0.000 1.137 48 L CA 0.001 54.742 54.840 -0.164 0.000 0.863 48 L CB -0.218 41.622 42.059 -0.365 0.000 0.985 48 L HN 0.279 nan 8.230 nan 0.000 0.451 49 N N 0.017 118.664 118.700 -0.088 0.000 2.754 49 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 49 N C 0.480 175.964 175.510 -0.043 0.000 1.093 49 N CA 0.876 53.899 53.050 -0.045 0.000 0.699 49 N CB -1.022 37.443 38.487 -0.035 0.000 1.016 49 N HN 0.598 nan 8.380 nan 0.000 0.552 50 I N -5.255 115.275 120.570 -0.067 0.000 4.338 50 I HA 0.261 4.431 4.170 -0.000 0.000 0.329 50 I C 0.491 176.604 176.117 -0.008 0.000 1.378 50 I CA -0.470 60.794 61.300 -0.061 0.000 1.170 50 I CB 0.145 38.048 38.000 -0.162 0.000 1.206 50 I HN 0.068 nan 8.210 nan 0.000 0.432 51 H N 2.766 121.798 119.070 -0.064 0.000 3.046 51 H HA 0.426 4.982 4.556 -0.000 0.000 0.303 51 H C 1.170 176.487 175.328 -0.018 0.000 1.002 51 H CA 1.343 57.375 56.048 -0.026 0.000 1.460 51 H CB 0.518 30.276 29.762 -0.006 0.000 1.493 51 H HN 0.564 nan 8.280 nan 0.000 0.559 52 G N 3.523 112.069 108.800 -0.423 0.000 2.253 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.209 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.209 52 G C 1.001 175.798 174.900 -0.172 0.000 0.997 52 G CA 0.195 45.081 45.100 -0.358 0.000 0.640 52 G HN 0.604 nan 8.290 nan 0.000 0.496 53 L N 0.338 121.497 121.223 -0.107 0.000 2.509 53 L HA 0.473 4.812 4.340 -0.000 0.000 0.222 53 L C 0.927 177.763 176.870 -0.056 0.000 1.123 53 L CA 0.448 55.251 54.840 -0.062 0.000 0.856 53 L CB 0.064 42.109 42.059 -0.022 0.000 0.985 53 L HN 0.161 nan 8.230 nan 0.000 0.456 54 L N 0.225 121.407 121.223 -0.068 0.000 2.342 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 54 L C -2.014 174.789 176.870 -0.112 0.000 1.008 54 L CA -1.980 52.821 54.840 -0.066 0.000 0.818 54 L CB 1.701 43.742 42.059 -0.030 0.000 1.296 54 L HN -0.187 nan 8.230 nan 0.000 0.427 55 P HA 0.069 nan 4.420 nan 0.000 0.269 55 P C -2.382 174.789 177.300 -0.215 0.000 1.217 55 P CA -1.026 61.993 63.100 -0.135 0.000 0.783 55 P CB -0.221 31.413 31.700 -0.110 0.000 0.898 56 P HA 0.037 nan 4.420 nan 0.000 0.262 56 P C -0.260 176.804 177.300 -0.392 0.000 1.647 56 P CA 0.182 63.142 63.100 -0.234 0.000 0.865 56 P CB -0.612 31.044 31.700 -0.074 0.000 1.834 57 C N 1.282 120.217 119.300 -0.607 0.000 2.609 57 C HA 0.686 5.146 4.460 -0.000 0.000 0.313 57 C C -1.284 173.249 174.990 -0.761 0.000 1.175 57 C CA -0.748 57.959 59.018 -0.518 0.000 1.434 57 C CB 0.310 27.920 27.740 -0.217 0.000 2.005 57 C HN 0.175 nan 8.230 nan 0.000 0.471 58 F N 6.734 126.695 119.950 0.019 0.000 2.477 58 F HA 0.736 5.263 4.527 -0.000 0.000 0.335 58 F C -0.146 175.658 175.800 0.008 0.000 1.130 58 F CA -0.755 57.253 58.000 0.014 0.000 0.948 58 F CB 1.321 40.330 39.000 0.016 0.000 1.154 58 F HN 0.449 nan 8.300 nan 0.000 0.439 59 L N 0.879 122.175 121.223 0.122 0.000 2.350 59 L HA 1.013 5.353 4.340 -0.000 0.000 0.260 59 L C 0.116 177.039 176.870 0.089 0.000 1.015 59 L CA -1.220 53.673 54.840 0.088 0.000 0.821 59 L CB 0.722 42.811 42.059 0.051 0.000 1.370 59 L HN 0.587 nan 8.230 nan 0.000 0.416 60 G N -0.755 108.097 108.800 0.087 0.000 2.547 60 G HA2 0.359 4.319 3.960 -0.000 0.000 0.291 60 G HA3 0.359 4.319 3.960 -0.000 0.000 0.291 60 G C 0.170 175.149 174.900 0.132 0.000 1.211 60 G CA -0.248 44.917 45.100 0.108 0.000 0.950 60 G HN 0.823 nan 8.290 nan 0.000 0.504 61 Q N -0.938 118.960 119.800 0.164 0.000 2.061 61 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 61 Q C 1.802 177.841 176.000 0.064 0.000 0.984 61 Q CA 2.094 57.972 55.803 0.125 0.000 0.846 61 Q CB -0.042 28.687 28.738 -0.015 0.000 0.902 61 Q HN 0.642 nan 8.270 nan 0.000 0.421 62 D N -0.508 119.920 120.400 0.047 0.000 2.182 62 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 62 D C 1.596 177.944 176.300 0.081 0.000 0.986 62 D CA 1.235 55.264 54.000 0.049 0.000 0.847 62 D CB -0.043 40.776 40.800 0.032 0.000 0.942 62 D HN 0.416 nan 8.370 nan 0.000 0.467 63 A N 0.706 123.569 122.820 0.072 0.000 1.969 63 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 63 A C 2.124 179.786 177.584 0.129 0.000 1.169 63 A CA 1.038 53.123 52.037 0.081 0.000 0.635 63 A CB -0.368 18.660 19.000 0.046 0.000 0.810 63 A HN 0.196 nan 8.150 nan 0.000 0.445 64 Q N -0.462 119.398 119.800 0.100 0.000 2.083 64 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 64 Q C 2.112 178.154 176.000 0.069 0.000 0.969 64 Q CA 1.505 57.359 55.803 0.085 0.000 0.838 64 Q CB -0.271 28.521 28.738 0.089 0.000 0.900 64 Q HN 0.504 nan 8.270 nan 0.000 0.436 65 V N 0.298 120.249 119.914 0.061 0.000 2.343 65 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 65 V C 1.937 178.063 176.094 0.053 0.000 1.051 65 V CA 1.917 64.228 62.300 0.019 0.000 1.036 65 V CB -0.767 31.063 31.823 0.012 0.000 0.654 65 V HN 0.382 nan 8.190 nan 0.000 0.451 66 Y N 2.255 122.556 120.300 0.001 0.000 2.165 66 Y HA -0.317 4.232 4.550 -0.000 0.000 0.286 66 Y C 2.853 178.766 175.900 0.021 0.000 1.155 66 Y CA 2.050 60.160 58.100 0.016 0.000 1.164 66 Y CB -0.369 38.101 38.460 0.017 0.000 0.978 66 Y HN 0.390 nan 8.280 nan 0.000 0.513 67 S N -0.334 115.409 115.700 0.071 0.000 2.428 67 S HA -0.134 4.335 4.470 -0.000 0.000 0.230 67 S C 1.928 176.496 174.600 -0.054 0.000 1.014 67 S CA 1.163 59.358 58.200 -0.008 0.000 0.957 67 S CB -0.696 62.546 63.200 0.069 0.000 0.784 67 S HN 0.422 nan 8.310 nan 0.000 0.499 68 I N 2.156 122.702 120.570 -0.040 0.000 2.252 68 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 68 I C 2.462 178.566 176.117 -0.022 0.000 1.102 68 I CA 1.028 62.303 61.300 -0.042 0.000 1.385 68 I CB -1.300 36.645 38.000 -0.092 0.000 1.064 68 I HN 0.352 nan 8.210 nan 0.000 0.414 69 L N 0.144 121.328 121.223 -0.066 0.000 2.083 69 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 69 L C 2.580 179.445 176.870 -0.009 0.000 1.083 69 L CA 1.167 56.002 54.840 -0.008 0.000 0.752 69 L CB -0.683 41.342 42.059 -0.057 0.000 0.899 69 L HN 0.184 nan 8.230 nan 0.000 0.433 70 K N 0.015 120.318 120.400 -0.162 0.000 2.097 70 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 70 K C 1.804 178.388 176.600 -0.026 0.000 1.050 70 K CA 0.951 57.154 56.287 -0.139 0.000 0.938 70 K CB -0.355 32.010 32.500 -0.225 0.000 0.718 70 K HN 0.326 nan 8.250 nan 0.000 0.442 71 N N 0.117 118.819 118.700 0.004 0.000 2.331 71 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 71 N C 1.616 177.171 175.510 0.074 0.000 1.019 71 N CA 0.529 53.596 53.050 0.028 0.000 0.881 71 N CB -0.137 38.364 38.487 0.025 0.000 0.972 71 N HN 0.097 nan 8.380 nan 0.000 0.435 72 F N 2.199 122.137 119.950 -0.020 0.000 2.149 72 F HA -0.006 4.521 4.527 -0.000 0.000 0.294 72 F C 2.217 178.033 175.800 0.025 0.000 1.095 72 F CA 1.121 59.136 58.000 0.025 0.000 1.276 72 F CB -0.065 38.986 39.000 0.085 0.000 1.023 72 F HN -0.034 nan 8.300 nan 0.000 0.480 73 E N 0.444 120.757 120.200 0.188 0.000 2.048 73 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 73 E C 2.136 178.723 176.600 -0.022 0.000 1.021 73 E CA 1.961 58.410 56.400 0.081 0.000 0.825 73 E CB -0.393 29.348 29.700 0.068 0.000 0.756 73 E HN 0.497 nan 8.360 nan 0.000 0.454 74 R N 1.127 121.612 120.500 -0.025 0.000 2.293 74 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 74 R C 0.760 177.018 176.300 -0.070 0.000 1.091 74 R CA 0.381 56.458 56.100 -0.039 0.000 1.004 74 R CB -0.714 29.569 30.300 -0.028 0.000 0.865 74 R HN 0.079 nan 8.270 nan 0.000 0.469 75 L N 1.733 122.881 121.223 -0.124 0.000 2.464 75 L HA 0.122 4.462 4.340 -0.000 0.000 0.264 75 L C 0.632 177.421 176.870 -0.136 0.000 1.199 75 L CA 0.043 54.793 54.840 -0.150 0.000 0.818 75 L CB 1.094 43.008 42.059 -0.243 0.000 1.102 75 L HN 0.210 nan 8.230 nan 0.000 0.473 76 T N -3.256 111.235 114.554 -0.104 0.000 3.442 76 T HA 0.364 4.714 4.350 -0.000 0.000 0.295 76 T C -0.100 174.558 174.700 -0.070 0.000 1.007 76 T CA -0.436 61.616 62.100 -0.079 0.000 0.962 76 T CB 0.096 68.933 68.868 -0.053 0.000 1.187 76 T HN 0.416 nan 8.240 nan 0.000 0.490 77 S N 0.621 116.269 115.700 -0.086 0.000 2.562 77 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 77 S C -0.052 174.513 174.600 -0.059 0.000 1.160 77 S CA -0.781 57.382 58.200 -0.062 0.000 0.933 77 S CB 2.001 65.168 63.200 -0.056 0.000 1.100 77 S HN 0.151 nan 8.310 nan 0.000 0.468 78 D N 1.170 121.555 120.400 -0.026 0.000 2.178 78 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 78 D C 1.852 178.190 176.300 0.062 0.000 0.980 78 D CA 0.854 54.864 54.000 0.016 0.000 0.842 78 D CB 0.103 40.925 40.800 0.037 0.000 0.948 78 D HN 0.344 nan 8.370 nan 0.000 0.472 79 L N 1.283 122.525 121.223 0.031 0.000 2.093 79 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 79 L C 1.475 178.403 176.870 0.097 0.000 1.085 79 L CA 1.739 56.616 54.840 0.062 0.000 0.755 79 L CB -0.408 41.639 42.059 -0.019 0.000 0.904 79 L HN -0.163 nan 8.230 nan 0.000 0.435 80 D N -0.497 119.914 120.400 0.019 0.000 2.117 80 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 80 D C 2.193 178.488 176.300 -0.008 0.000 0.982 80 D CA 1.002 54.998 54.000 -0.006 0.000 0.828 80 D CB 0.006 40.774 40.800 -0.054 0.000 0.967 80 D HN 0.428 nan 8.370 nan 0.000 0.464 81 R N -0.108 120.365 120.500 -0.046 0.000 2.120 81 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 81 R C 2.311 178.707 176.300 0.160 0.000 1.123 81 R CA 0.676 56.736 56.100 -0.066 0.000 0.975 81 R CB -0.563 29.591 30.300 -0.245 0.000 0.866 81 R HN 0.312 nan 8.270 nan 0.000 0.446 82 Y N 1.966 122.314 120.300 0.079 0.000 2.114 82 Y HA -0.170 4.379 4.550 -0.000 0.000 0.284 82 Y C 2.115 178.058 175.900 0.072 0.000 1.143 82 Y CA 1.389 59.555 58.100 0.111 0.000 1.135 82 Y CB -0.330 38.182 38.460 0.086 0.000 0.980 82 Y HN -0.142 nan 8.280 nan 0.000 0.499 83 I N -0.252 120.344 120.570 0.042 0.000 2.208 83 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 83 I C 2.375 178.426 176.117 -0.111 0.000 1.097 83 I CA 1.442 62.700 61.300 -0.071 0.000 1.363 83 I CB -0.543 37.465 38.000 0.014 0.000 1.051 83 I HN 0.357 nan 8.210 nan 0.000 0.413 84 L N 0.743 121.942 121.223 -0.039 0.000 1.989 84 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 84 L C 1.378 178.236 176.870 -0.020 0.000 1.071 84 L CA 1.690 56.523 54.840 -0.011 0.000 0.749 84 L CB -0.379 41.712 42.059 0.054 0.000 0.890 84 L HN 0.009 nan 8.230 nan 0.000 0.431 88 L N 2.217 123.365 121.223 -0.125 0.000 2.056 88 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 88 L C 2.425 179.195 176.870 -0.167 0.000 1.078 88 L CA 1.866 56.664 54.840 -0.071 0.000 0.749 88 L CB -0.298 41.781 42.059 0.034 0.000 0.901 88 L HN 0.442 nan 8.230 nan 0.000 0.433 89 Q N -0.386 119.145 119.800 -0.449 0.000 2.181 89 Q HA -0.247 4.093 4.340 -0.000 0.000 0.205 89 Q C 1.094 176.839 176.000 -0.425 0.000 0.980 89 Q CA 1.855 57.137 55.803 -0.868 0.000 0.862 89 Q CB 0.125 27.931 28.738 -1.554 0.000 0.905 89 Q HN 0.508 nan 8.270 nan 0.000 0.429 90 D N -0.924 119.295 120.400 -0.301 0.000 2.349 90 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 90 D C 1.438 177.667 176.300 -0.118 0.000 1.029 90 D CA 0.466 54.352 54.000 -0.189 0.000 0.879 90 D CB 0.176 40.867 40.800 -0.182 0.000 0.906 90 D HN 0.267 nan 8.370 nan 0.000 0.528 91 R N 0.134 120.570 120.500 -0.107 0.000 2.167 91 R HA 0.148 4.488 4.340 -0.000 0.000 0.195 91 R C 0.077 176.365 176.300 -0.020 0.000 1.027 91 R CA 0.163 56.231 56.100 -0.055 0.000 1.114 91 R CB 0.573 30.842 30.300 -0.052 0.000 1.075 91 R HN -0.067 nan 8.270 nan 0.000 0.538 92 N N 1.016 119.711 118.700 -0.008 0.000 2.640 92 N HA -0.004 4.736 4.740 -0.000 0.000 0.262 92 N C -0.083 175.487 175.510 0.099 0.000 1.174 92 N CA -0.170 52.911 53.050 0.052 0.000 0.791 92 N CB 1.194 39.716 38.487 0.059 0.000 1.279 92 N HN 0.245 nan 8.380 nan 0.000 0.535 93 E N 2.585 122.864 120.200 0.133 0.000 2.048 93 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 93 E C 1.020 177.840 176.600 0.368 0.000 1.021 93 E CA 1.486 58.030 56.400 0.240 0.000 0.825 93 E CB 0.231 30.128 29.700 0.329 0.000 0.756 93 E HN 0.472 nan 8.360 nan 0.000 0.454 94 K N 0.270 120.864 120.400 0.323 0.000 2.032 94 K HA -0.190 4.129 4.320 -0.000 0.000 0.209 94 K C 2.301 178.935 176.600 0.057 0.000 1.048 94 K CA 0.962 57.370 56.287 0.203 0.000 0.927 94 K CB -0.665 31.816 32.500 -0.032 0.000 0.712 94 K HN 0.235 nan 8.250 nan 0.000 0.441 95 L N 0.771 122.021 121.223 0.046 0.000 2.083 95 L HA -0.126 4.213 4.340 -0.000 0.000 0.209 95 L C 2.213 179.065 176.870 -0.029 0.000 1.083 95 L CA 1.320 56.155 54.840 -0.007 0.000 0.752 95 L CB -0.689 41.411 42.059 0.069 0.000 0.899 95 L HN 0.067 nan 8.230 nan 0.000 0.433 96 F N -0.389 119.460 119.950 -0.169 0.000 2.065 96 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 96 F C 2.118 177.688 175.800 -0.384 0.000 1.112 96 F CA 2.000 59.795 58.000 -0.341 0.000 1.212 96 F CB -0.792 37.913 39.000 -0.492 0.000 0.975 96 F HN 0.163 nan 8.300 nan 0.000 0.476 97 Y N -0.214 120.047 120.300 -0.065 0.000 2.373 97 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 97 Y C 2.341 178.146 175.900 -0.158 0.000 1.129 97 Y CA 1.155 59.168 58.100 -0.145 0.000 1.226 97 Y CB -0.459 38.103 38.460 0.170 0.000 1.000 97 Y HN 0.028 nan 8.280 nan 0.000 0.549 98 K N 0.502 120.878 120.400 -0.039 0.000 2.057 98 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 98 K C 1.806 178.310 176.600 -0.160 0.000 1.050 98 K CA 1.356 57.586 56.287 -0.095 0.000 0.935 98 K CB -0.656 31.765 32.500 -0.132 0.000 0.715 98 K HN 0.119 nan 8.250 nan 0.000 0.439 99 V N 1.135 120.878 119.914 -0.285 0.000 2.270 99 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 99 V C 2.328 178.141 176.094 -0.469 0.000 1.043 99 V CA 1.790 63.826 62.300 -0.441 0.000 1.014 99 V CB -0.465 30.967 31.823 -0.652 0.000 0.645 99 V HN 0.262 nan 8.190 nan 0.000 0.447 100 L N 0.754 121.672 121.223 -0.508 0.000 1.989 100 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 100 L C 2.683 179.547 176.870 -0.010 0.000 1.071 100 L CA 2.294 56.976 54.840 -0.263 0.000 0.749 100 L CB -1.309 40.539 42.059 -0.350 0.000 0.890 100 L HN 0.581 nan 8.230 nan 0.000 0.431 101 T N -3.702 110.829 114.554 -0.038 0.000 3.163 101 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 101 T C 1.815 176.522 174.700 0.012 0.000 1.156 101 T CA 0.779 62.880 62.100 0.002 0.000 1.072 101 T CB -0.275 68.597 68.868 0.008 0.000 0.937 101 T HN 0.451 nan 8.240 nan 0.000 0.528 102 S N 0.371 116.088 115.700 0.029 0.000 2.446 102 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 102 S C 0.867 175.511 174.600 0.073 0.000 1.016 102 S CA 0.492 58.719 58.200 0.045 0.000 0.943 102 S CB -0.018 63.209 63.200 0.045 0.000 0.786 102 S HN 0.466 nan 8.310 nan 0.000 0.508 103 D N -0.231 120.247 120.400 0.129 0.000 3.285 103 D HA 0.216 4.856 4.640 -0.000 0.000 0.273 103 D C 0.440 176.714 176.300 -0.043 0.000 1.295 103 D CA -0.367 53.627 54.000 -0.010 0.000 0.762 103 D CB 0.067 40.771 40.800 -0.159 0.000 1.379 103 D HN 0.140 nan 8.370 nan 0.000 0.612 104 I N 1.354 121.929 120.570 0.008 0.000 2.181 104 I HA -0.248 3.921 4.170 -0.000 0.000 0.247 104 I C 1.766 177.856 176.117 -0.045 0.000 1.081 104 I CA 1.926 63.227 61.300 0.001 0.000 1.340 104 I CB 0.118 38.102 38.000 -0.027 0.000 1.036 104 I HN 0.273 nan 8.210 nan 0.000 0.417 105 E N -0.565 119.591 120.200 -0.073 0.000 2.268 105 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 105 E C 2.261 178.788 176.600 -0.121 0.000 0.995 105 E CA 0.779 57.140 56.400 -0.064 0.000 0.836 105 E CB -0.084 29.595 29.700 -0.035 0.000 0.763 105 E HN 0.502 nan 8.360 nan 0.000 0.491 106 R N -0.316 120.011 120.500 -0.288 0.000 2.090 106 R HA 0.044 4.383 4.340 -0.000 0.000 0.219 106 R C 0.502 176.524 176.300 -0.463 0.000 1.100 106 R CA 0.248 56.066 56.100 -0.470 0.000 0.991 106 R CB 0.252 30.046 30.300 -0.843 0.000 0.893 106 R HN -0.078 nan 8.270 nan 0.000 0.443 110 I N -0.216 120.512 120.570 0.262 0.000 2.429 110 I HA 0.011 4.181 4.170 -0.000 0.000 0.247 110 I C 2.035 178.393 176.117 0.403 0.000 1.099 110 I CA 0.833 62.334 61.300 0.336 0.000 1.422 110 I CB -0.882 37.382 38.000 0.439 0.000 1.112 110 I HN -0.118 nan 8.210 nan 0.000 0.430 111 V N -0.451 119.688 119.914 0.375 0.000 2.871 111 V HA -0.140 3.979 4.120 -0.000 0.000 0.256 111 V C 1.168 177.538 176.094 0.460 0.000 1.082 111 V CA 1.125 63.671 62.300 0.409 0.000 1.105 111 V CB -0.067 31.945 31.823 0.315 0.000 0.713 111 V HN 0.347 nan 8.190 nan 0.000 0.473 112 Y N -0.022 120.409 120.300 0.219 0.000 3.175 112 Y HA 0.449 4.999 4.550 -0.000 0.000 0.313 112 Y C 0.877 176.852 175.900 0.125 0.000 1.525 112 Y CA -0.749 57.457 58.100 0.175 0.000 0.992 112 Y CB 0.756 39.314 38.460 0.163 0.000 1.347 112 Y HN -0.112 nan 8.280 nan 0.000 0.691 113 T N 4.842 119.265 114.554 -0.219 0.000 2.928 113 T HA 0.118 4.468 4.350 -0.000 0.000 0.305 113 T C -2.021 172.668 174.700 -0.019 0.000 1.035 113 T CA -0.457 61.526 62.100 -0.195 0.000 1.145 113 T CB 0.654 69.344 68.868 -0.297 0.000 0.963 113 T HN 0.452 nan 8.240 nan 0.000 0.545 114 P HA 0.091 nan 4.420 nan 0.000 0.259 114 P C 1.285 178.564 177.300 -0.035 0.000 1.233 114 P CA 0.234 63.294 63.100 -0.067 0.000 0.827 114 P CB 0.165 31.819 31.700 -0.076 0.000 1.154 115 T N 0.588 115.153 114.554 0.018 0.000 2.737 115 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 115 T C 1.823 176.494 174.700 -0.049 0.000 1.040 115 T CA 1.246 63.364 62.100 0.029 0.000 1.142 115 T CB -0.972 67.976 68.868 0.133 0.000 0.861 115 T HN -0.092 nan 8.240 nan 0.000 0.456 116 V N 1.261 121.167 119.914 -0.014 0.000 2.594 116 V HA -0.063 4.057 4.120 -0.000 0.000 0.253 116 V C 2.474 178.500 176.094 -0.115 0.000 1.069 116 V CA 2.102 64.363 62.300 -0.064 0.000 1.082 116 V CB -0.903 30.956 31.823 0.060 0.000 0.680 116 V HN 0.594 nan 8.190 nan 0.000 0.469 117 G N -0.641 108.101 108.800 -0.096 0.000 2.403 117 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 117 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 117 G C 1.511 176.367 174.900 -0.074 0.000 1.154 117 G CA 0.780 45.830 45.100 -0.084 0.000 0.784 117 G HN 0.439 nan 8.290 nan 0.000 0.538 118 L N 1.057 122.242 121.223 -0.063 0.000 2.093 118 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 118 L C 2.911 179.769 176.870 -0.020 0.000 1.085 118 L CA 2.058 56.895 54.840 -0.005 0.000 0.755 118 L CB -0.925 41.143 42.059 0.016 0.000 0.904 118 L HN 0.294 nan 8.230 nan 0.000 0.435 119 A N -0.702 122.000 122.820 -0.197 0.000 1.873 119 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 119 A C 2.430 179.971 177.584 -0.072 0.000 1.186 119 A CA 1.667 53.508 52.037 -0.326 0.000 0.616 119 A CB -1.210 17.135 19.000 -1.092 0.000 0.823 119 A HN 0.602 nan 8.150 nan 0.000 0.442 120 C N -0.561 118.702 119.300 -0.062 0.000 2.422 120 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 120 C C 2.805 177.757 174.990 -0.063 0.000 1.305 120 C CA 1.108 60.106 59.018 -0.034 0.000 1.757 120 C CB -1.460 26.236 27.740 -0.072 0.000 1.962 120 C HN 0.656 nan 8.230 nan 0.000 0.499 121 Q N -0.617 119.109 119.800 -0.123 0.000 2.224 121 Q HA -0.092 4.247 4.340 -0.000 0.000 0.203 121 Q C 0.853 176.552 176.000 -0.502 0.000 0.970 121 Q CA 0.942 56.594 55.803 -0.251 0.000 0.865 121 Q CB -0.064 28.456 28.738 -0.364 0.000 0.922 121 Q HN 0.805 nan 8.270 nan 0.000 0.445 122 H N -1.890 117.100 119.070 -0.134 0.000 2.510 122 H HA 0.064 4.620 4.556 -0.000 0.000 0.266 122 H C 0.319 175.471 175.328 -0.294 0.000 1.146 122 H CA -0.340 55.599 56.048 -0.182 0.000 0.993 122 H CB 0.255 29.967 29.762 -0.084 0.000 1.727 122 H HN 0.232 nan 8.280 nan 0.000 0.590 123 Y N 2.037 121.966 120.300 -0.617 0.000 2.193 123 Y HA -0.227 4.323 4.550 -0.000 0.000 0.285 123 Y C 2.529 178.253 175.900 -0.293 0.000 1.166 123 Y CA 2.020 59.857 58.100 -0.437 0.000 1.181 123 Y CB -0.263 37.931 38.460 -0.442 0.000 0.976 123 Y HN 0.338 nan 8.280 nan 0.000 0.520 124 G N -0.219 108.307 108.800 -0.458 0.000 2.418 124 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 124 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 124 G C 1.651 176.567 174.900 0.027 0.000 1.158 124 G CA 0.908 46.002 45.100 -0.010 0.000 0.771 124 G HN 0.413 nan 8.290 nan 0.000 0.545 125 L N 0.962 122.190 121.223 0.008 0.000 2.072 125 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 125 L C 2.779 179.662 176.870 0.021 0.000 1.079 125 L CA 2.105 56.968 54.840 0.037 0.000 0.752 125 L CB -0.920 41.171 42.059 0.052 0.000 0.906 125 L HN 0.290 nan 8.230 nan 0.000 0.436 126 A N -0.980 121.834 122.820 -0.011 0.000 2.208 126 A HA -0.082 4.238 4.320 -0.000 0.000 0.209 126 A C 0.890 178.431 177.584 -0.071 0.000 1.161 126 A CA -0.420 51.608 52.037 -0.015 0.000 0.782 126 A CB -0.702 18.317 19.000 0.030 0.000 0.816 126 A HN 0.364 nan 8.150 nan 0.000 0.477 127 F N 0.814 120.617 119.950 -0.243 0.000 2.607 127 F HA 0.189 4.716 4.527 -0.000 0.000 0.374 127 F C 1.318 177.038 175.800 -0.133 0.000 1.104 127 F CA 0.547 58.397 58.000 -0.249 0.000 1.296 127 F CB 0.605 39.491 39.000 -0.190 0.000 1.085 127 F HN 0.064 nan 8.300 nan 0.000 0.584 128 R N 3.467 123.617 120.500 -0.583 0.000 4.650 128 R HA 0.282 4.622 4.340 -0.000 0.000 0.128 128 R C -0.333 175.703 176.300 -0.440 0.000 1.329 128 R CA -0.175 55.731 56.100 -0.323 0.000 0.975 128 R CB 0.138 30.294 30.300 -0.241 0.000 1.371 128 R HN 0.502 nan 8.270 nan 0.000 0.424 129 R N 2.641 122.835 120.500 -0.510 0.000 2.589 129 R HA 0.452 4.792 4.340 -0.000 0.000 0.293 129 R C -2.234 173.756 176.300 -0.516 0.000 0.963 129 R CA -1.766 54.118 56.100 -0.361 0.000 0.905 129 R CB 1.288 31.467 30.300 -0.202 0.000 1.144 129 R HN 0.152 nan 8.270 nan 0.000 0.459 130 P HA 0.113 nan 4.420 nan 0.000 0.272 130 P C -1.020 176.339 177.300 0.098 0.000 1.223 130 P CA -0.321 62.807 63.100 0.046 0.000 0.784 130 P CB 0.972 32.873 31.700 0.333 0.000 0.923 131 R N 0.819 121.468 120.500 0.248 0.000 2.533 131 R HA 0.573 4.912 4.340 -0.000 0.000 0.288 131 R C -0.390 176.075 176.300 0.276 0.000 1.039 131 R CA 0.144 56.372 56.100 0.213 0.000 0.909 131 R CB 1.069 31.429 30.300 0.101 0.000 1.195 131 R HN 0.870 nan 8.270 nan 0.000 0.438 132 G N 2.262 111.261 108.800 0.332 0.000 2.631 132 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.504 132 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.504 132 G C -1.733 173.249 174.900 0.138 0.000 1.306 132 G CA -0.529 44.652 45.100 0.135 0.000 0.897 132 G HN 0.544 nan 8.290 nan 0.000 0.520 133 L N -0.268 120.822 121.223 -0.222 0.000 2.322 133 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 133 L C -0.734 175.968 176.870 -0.279 0.000 1.014 133 L CA -0.797 53.979 54.840 -0.107 0.000 0.815 133 L CB 1.256 43.182 42.059 -0.222 0.000 1.247 133 L HN 0.466 nan 8.230 nan 0.000 0.421 134 F N 5.125 125.080 119.950 0.009 0.000 2.325 134 F HA 0.389 4.916 4.527 -0.000 0.000 0.369 134 F C 0.065 175.841 175.800 -0.040 0.000 1.095 134 F CA -0.462 57.520 58.000 -0.030 0.000 1.082 134 F CB 1.069 40.069 39.000 -0.001 0.000 1.289 134 F HN 0.201 nan 8.300 nan 0.000 0.462 135 I N 2.110 122.689 120.570 0.015 0.000 2.385 135 I HA 0.331 4.501 4.170 -0.000 0.000 0.294 135 I C 0.521 176.633 176.117 -0.008 0.000 0.988 135 I CA 0.052 61.349 61.300 -0.005 0.000 1.265 135 I CB 1.665 39.602 38.000 -0.105 0.000 1.388 135 I HN 0.421 nan 8.210 nan 0.000 0.480 136 T N 4.843 119.413 114.554 0.027 0.000 2.945 136 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 136 T C 1.090 175.768 174.700 -0.036 0.000 1.025 136 T CA -0.391 61.715 62.100 0.010 0.000 1.039 136 T CB 0.968 69.886 68.868 0.083 0.000 1.068 136 T HN 0.490 nan 8.240 nan 0.000 0.497 137 I N 2.166 122.658 120.570 -0.129 0.000 2.567 137 I HA -0.080 4.090 4.170 -0.000 0.000 0.257 137 I C 1.666 177.697 176.117 -0.142 0.000 1.184 137 I CA 1.730 62.936 61.300 -0.158 0.000 1.451 137 I CB -0.278 37.609 38.000 -0.188 0.000 1.089 137 I HN 0.658 nan 8.210 nan 0.000 0.441 138 H N 0.343 119.466 119.070 0.089 0.000 2.556 138 H HA 0.103 4.659 4.556 -0.000 0.000 0.268 138 H C 0.224 175.602 175.328 0.083 0.000 0.996 138 H CA 0.961 57.058 56.048 0.081 0.000 1.157 138 H CB -0.538 29.270 29.762 0.076 0.000 1.355 138 H HN 0.554 nan 8.280 nan 0.000 0.597 139 D N -0.072 120.425 120.400 0.162 0.000 2.643 139 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 139 D C 0.604 177.025 176.300 0.202 0.000 1.257 139 D CA -0.401 53.707 54.000 0.180 0.000 0.831 139 D CB 0.311 41.192 40.800 0.135 0.000 1.043 139 D HN -0.023 nan 8.370 nan 0.000 0.488 140 R N 0.598 121.191 120.500 0.156 0.000 2.570 140 R HA 0.349 4.689 4.340 -0.000 0.000 0.277 140 R C 1.201 177.545 176.300 0.075 0.000 1.039 140 R CA 1.161 57.319 56.100 0.096 0.000 1.065 140 R CB 0.179 30.520 30.300 0.069 0.000 0.964 140 R HN 0.343 nan 8.270 nan 0.000 0.428 141 G N 2.749 111.531 108.800 -0.031 0.000 2.176 141 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 141 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 141 G C 0.349 174.982 174.900 -0.445 0.000 0.979 141 G CA 0.289 45.254 45.100 -0.225 0.000 0.641 141 G HN 0.794 nan 8.290 nan 0.000 0.530 142 H N -0.826 118.262 119.070 0.030 0.000 3.230 142 H HA 0.309 4.865 4.556 -0.000 0.000 0.259 142 H C 2.379 177.724 175.328 0.029 0.000 1.195 142 H CA 0.104 56.170 56.048 0.029 0.000 1.112 142 H CB 0.334 30.118 29.762 0.037 0.000 1.638 142 H HN 0.412 nan 8.280 nan 0.000 0.624 143 I N 1.179 121.813 120.570 0.106 0.000 2.151 143 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 143 I C 2.765 178.906 176.117 0.040 0.000 1.080 143 I CA 1.390 62.740 61.300 0.084 0.000 1.339 143 I CB -0.182 37.867 38.000 0.082 0.000 1.039 143 I HN 0.168 nan 8.210 nan 0.000 0.409 144 A N 0.105 122.924 122.820 -0.002 0.000 1.917 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 144 A C 1.705 179.288 177.584 -0.002 0.000 1.182 144 A CA 1.854 53.866 52.037 -0.041 0.000 0.633 144 A CB -1.072 17.896 19.000 -0.052 0.000 0.819 144 A HN 0.407 nan 8.150 nan 0.000 0.448 148 Q N 0.702 120.576 119.800 0.123 0.000 2.079 148 Q HA -0.090 4.249 4.340 -0.000 0.000 0.200 148 Q C 1.950 178.046 176.000 0.160 0.000 0.974 148 Q CA 1.887 57.765 55.803 0.126 0.000 0.840 148 Q CB -0.102 28.683 28.738 0.078 0.000 0.898 148 Q HN 0.360 nan 8.270 nan 0.000 0.430 149 S N 0.235 116.033 115.700 0.163 0.000 2.440 149 S HA -0.151 4.319 4.470 -0.000 0.000 0.240 149 S C 0.247 174.969 174.600 0.203 0.000 1.014 149 S CA 0.457 58.752 58.200 0.158 0.000 0.980 149 S CB -0.252 63.044 63.200 0.161 0.000 0.775 149 S HN 0.432 nan 8.310 nan 0.000 0.499 150 W N 4.334 125.672 121.300 0.064 0.000 2.368 150 W HA 0.089 4.749 4.660 -0.000 0.000 0.316 150 W C -1.886 174.657 176.519 0.040 0.000 1.375 150 W CA -2.200 55.180 57.345 0.058 0.000 1.261 150 W CB 0.671 30.178 29.460 0.078 0.000 1.298 150 W HN 0.150 nan 8.180 nan 0.000 0.539 151 P HA -0.244 nan 4.420 nan 0.000 0.216 151 P C 0.131 177.302 177.300 -0.215 0.000 1.154 151 P CA 1.659 64.566 63.100 -0.322 0.000 0.865 151 P CB 0.280 31.725 31.700 -0.424 0.000 0.789 152 E N -0.040 119.985 120.200 -0.292 0.000 2.313 152 E HA 0.182 4.532 4.350 -0.000 0.000 0.276 152 E C 1.041 177.733 176.600 0.153 0.000 1.031 152 E CA -0.056 56.287 56.400 -0.096 0.000 0.857 152 E CB 0.580 30.204 29.700 -0.127 0.000 1.040 152 E HN 0.063 nan 8.360 nan 0.000 0.408 153 S N 1.831 117.579 115.700 0.080 0.000 2.523 153 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 153 S C 0.297 174.983 174.600 0.144 0.000 0.996 153 S CA -0.372 57.938 58.200 0.184 0.000 0.921 153 S CB 0.553 63.828 63.200 0.124 0.000 0.829 153 S HN 0.230 nan 8.310 nan 0.000 0.495 154 V N 2.558 122.461 119.914 -0.018 0.000 2.289 154 V HA 0.601 4.721 4.120 -0.000 0.000 0.272 154 V C -1.634 174.320 176.094 -0.234 0.000 1.026 154 V CA -0.953 61.303 62.300 -0.073 0.000 0.807 154 V CB 0.311 32.115 31.823 -0.031 0.000 1.044 154 V HN 0.349 nan 8.190 nan 0.000 0.443 155 I N 6.047 126.322 120.570 -0.493 0.000 2.412 155 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 155 I C 0.891 176.806 176.117 -0.337 0.000 0.987 155 I CA 0.107 61.065 61.300 -0.570 0.000 1.180 155 I CB 2.077 39.398 38.000 -1.132 0.000 1.340 155 I HN 0.467 nan 8.210 nan 0.000 0.455 156 K N 3.703 123.985 120.400 -0.197 0.000 2.391 156 K HA 0.604 4.924 4.320 -0.000 0.000 0.197 156 K C -0.030 176.536 176.600 -0.055 0.000 1.087 156 K CA 0.076 56.310 56.287 -0.089 0.000 1.012 156 K CB 1.024 33.504 32.500 -0.034 0.000 0.925 156 K HN 0.630 nan 8.250 nan 0.000 0.547 157 A N 1.486 124.256 122.820 -0.085 0.000 2.486 157 A HA 0.724 5.044 4.320 -0.000 0.000 0.300 157 A C -1.279 176.205 177.584 -0.167 0.000 1.048 157 A CA -0.660 51.356 52.037 -0.036 0.000 0.696 157 A CB 1.323 20.421 19.000 0.162 0.000 1.278 157 A HN 0.090 nan 8.150 nan 0.000 0.405 158 I N 1.509 121.975 120.570 -0.174 0.000 2.619 158 I HA 0.449 4.618 4.170 -0.000 0.000 0.292 158 I C -1.145 174.814 176.117 -0.264 0.000 1.100 158 I CA -0.963 60.193 61.300 -0.241 0.000 1.043 158 I CB 2.421 40.302 38.000 -0.199 0.000 1.239 158 I HN 0.325 nan 8.210 nan 0.000 0.420 159 V N 6.390 126.120 119.914 -0.307 0.000 2.376 159 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 159 V C -0.119 175.821 176.094 -0.258 0.000 1.015 159 V CA -0.661 61.459 62.300 -0.300 0.000 0.834 159 V CB 1.742 33.355 31.823 -0.351 0.000 1.001 159 V HN 0.505 nan 8.190 nan 0.000 0.428 160 V N 1.938 121.709 119.914 -0.237 0.000 2.815 160 V HA 0.987 5.107 4.120 -0.000 0.000 0.314 160 V C -0.302 175.783 176.094 -0.014 0.000 1.064 160 V CA -0.344 61.839 62.300 -0.196 0.000 0.952 160 V CB 1.967 33.637 31.823 -0.254 0.000 1.020 160 V HN 0.798 nan 8.190 nan 0.000 0.439 161 T N 0.730 115.190 114.554 -0.156 0.000 2.853 161 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 161 T C -0.760 173.577 174.700 -0.605 0.000 1.307 161 T CA 0.271 62.153 62.100 -0.362 0.000 1.019 161 T CB 2.001 70.717 68.868 -0.253 0.000 1.264 161 T HN 1.077 nan 8.240 nan 0.000 0.497 162 D N 0.557 120.366 120.400 -0.985 0.000 2.431 162 D HA 0.247 4.887 4.640 -0.000 0.000 0.213 162 D C 1.400 177.491 176.300 -0.348 0.000 1.130 162 D CA 0.611 54.264 54.000 -0.578 0.000 0.834 162 D CB -0.262 40.225 40.800 -0.523 0.000 0.985 162 D HN 1.139 nan 8.370 nan 0.000 0.504 163 G N 1.369 109.962 108.800 -0.345 0.000 2.203 163 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.263 163 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.263 163 G C 0.689 175.508 174.900 -0.135 0.000 1.012 163 G CA 0.692 45.677 45.100 -0.191 0.000 0.749 163 G HN 0.509 nan 8.290 nan 0.000 0.512 164 E N -0.785 119.324 120.200 -0.152 0.000 2.385 164 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 164 E C 1.556 178.127 176.600 -0.049 0.000 1.013 164 E CA 0.102 56.454 56.400 -0.080 0.000 0.866 164 E CB 0.088 29.755 29.700 -0.056 0.000 0.832 164 E HN 0.202 nan 8.360 nan 0.000 0.500 165 R N 1.485 121.956 120.500 -0.049 0.000 2.638 165 R HA 0.181 4.521 4.340 -0.000 0.000 0.261 165 R C -1.195 175.091 176.300 -0.023 0.000 1.515 165 R CA -0.442 55.648 56.100 -0.017 0.000 1.623 165 R CB 0.020 30.331 30.300 0.019 0.000 1.347 165 R HN 0.092 nan 8.270 nan 0.000 0.705 166 I N 4.898 125.444 120.570 -0.039 0.000 2.406 166 I HA 0.044 4.214 4.170 -0.000 0.000 0.293 166 I C 1.492 177.588 176.117 -0.035 0.000 1.101 166 I CA 0.367 61.640 61.300 -0.044 0.000 1.334 166 I CB -0.496 37.473 38.000 -0.051 0.000 1.421 166 I HN 0.484 nan 8.210 nan 0.000 0.513 167 L N 5.037 126.242 121.223 -0.031 0.000 7.036 167 L HA -0.286 4.054 4.340 -0.000 0.000 0.055 167 L C 1.358 178.217 176.870 -0.017 0.000 1.497 167 L CA 1.180 56.002 54.840 -0.031 0.000 1.662 167 L CB -1.365 40.660 42.059 -0.056 0.000 2.723 167 L HN 0.694 nan 8.230 nan 0.000 1.084 168 G N -0.350 108.439 108.800 -0.018 0.000 3.518 168 G HA2 0.468 4.428 3.960 -0.000 0.000 0.273 168 G HA3 0.468 4.428 3.960 -0.000 0.000 0.273 168 G C 0.825 175.718 174.900 -0.013 0.000 1.199 168 G CA -0.107 44.988 45.100 -0.009 0.000 0.899 168 G HN 0.343 nan 8.290 nan 0.000 0.533 169 L N -0.295 120.916 121.223 -0.020 0.000 2.607 169 L HA 0.337 4.677 4.340 -0.000 0.000 0.228 169 L C 1.576 178.432 176.870 -0.022 0.000 1.123 169 L CA 0.340 55.166 54.840 -0.023 0.000 0.890 169 L CB -0.221 41.820 42.059 -0.030 0.000 1.103 169 L HN 0.373 nan 8.230 nan 0.000 0.468 170 G N 0.820 109.608 108.800 -0.020 0.000 2.568 170 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.222 170 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.222 170 G C -0.688 174.192 174.900 -0.032 0.000 1.321 170 G CA -0.271 44.815 45.100 -0.023 0.000 0.893 170 G HN 0.194 nan 8.290 nan 0.000 0.569 171 D N 1.000 121.375 120.400 -0.041 0.000 2.344 171 D HA 0.344 4.984 4.640 -0.000 0.000 0.253 171 D C 1.339 177.602 176.300 -0.061 0.000 1.255 171 D CA -0.098 53.870 54.000 -0.054 0.000 0.894 171 D CB 0.186 40.949 40.800 -0.060 0.000 1.067 171 D HN 0.400 nan 8.370 nan 0.000 0.492 172 L N 3.562 124.761 121.223 -0.040 0.000 2.818 172 L HA 0.252 4.592 4.340 -0.000 0.000 0.243 172 L C 1.719 178.606 176.870 0.029 0.000 1.185 172 L CA -0.182 54.657 54.840 -0.002 0.000 0.988 172 L CB -0.136 41.956 42.059 0.054 0.000 1.292 172 L HN 0.618 nan 8.230 nan 0.000 0.519 173 G N 0.380 109.176 108.800 -0.007 0.000 2.627 173 G HA2 -0.446 3.513 3.960 -0.000 0.000 0.312 173 G HA3 -0.446 3.513 3.960 -0.000 0.000 0.312 173 G C 1.043 175.991 174.900 0.081 0.000 1.299 173 G CA 0.376 45.515 45.100 0.065 0.000 0.989 173 G HN 0.292 nan 8.290 nan 0.000 0.547 174 C N -0.039 119.334 119.300 0.122 0.000 2.419 174 C HA 0.088 4.548 4.460 -0.000 0.000 0.283 174 C C 2.470 177.518 174.990 0.096 0.000 1.373 174 C CA 1.503 60.541 59.018 0.033 0.000 1.781 174 C CB -1.782 25.861 27.740 -0.162 0.000 1.886 174 C HN 0.488 nan 8.230 nan 0.000 0.520 175 Y N 0.378 120.673 120.300 -0.009 0.000 2.569 175 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 175 Y C 1.922 177.604 175.900 -0.364 0.000 1.144 175 Y CA -0.054 57.974 58.100 -0.120 0.000 1.321 175 Y CB -0.302 38.203 38.460 0.075 0.000 0.982 175 Y HN 0.504 nan 8.280 nan 0.000 0.558 179 I N 1.874 122.417 120.570 -0.045 0.000 2.193 179 I HA 0.026 4.195 4.170 -0.000 0.000 0.240 179 I C -0.218 175.899 176.117 -0.001 0.000 1.084 179 I CA 1.044 62.340 61.300 -0.007 0.000 1.365 179 I CB -1.756 36.213 38.000 -0.053 0.000 1.064 179 I HN 0.003 nan 8.210 nan 0.000 0.410 180 P HA -0.094 nan 4.420 nan 0.000 0.215 180 P C 2.247 179.503 177.300 -0.073 0.000 1.153 180 P CA 1.140 64.167 63.100 -0.121 0.000 0.853 180 P CB 0.022 31.610 31.700 -0.186 0.000 0.788 181 V N -0.038 119.872 119.914 -0.006 0.000 2.332 181 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 181 V C 2.569 178.744 176.094 0.136 0.000 1.055 181 V CA 2.556 64.893 62.300 0.060 0.000 1.038 181 V CB -1.915 29.985 31.823 0.128 0.000 0.651 181 V HN 0.200 nan 8.190 nan 0.000 0.450 182 G N -0.454 108.466 108.800 0.201 0.000 2.402 182 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.216 182 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.216 182 G C 1.659 176.743 174.900 0.306 0.000 1.162 182 G CA 0.469 45.764 45.100 0.325 0.000 0.777 182 G HN 0.352 nan 8.290 nan 0.000 0.539 183 K N 0.381 120.899 120.400 0.197 0.000 2.032 183 K HA 0.048 4.367 4.320 -0.000 0.000 0.209 183 K C 2.515 179.158 176.600 0.071 0.000 1.048 183 K CA 0.672 56.997 56.287 0.063 0.000 0.927 183 K CB -0.732 31.636 32.500 -0.219 0.000 0.712 183 K HN 0.340 nan 8.250 nan 0.000 0.441 184 L N 0.510 121.679 121.223 -0.090 0.000 2.141 184 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 184 L C 2.538 179.495 176.870 0.145 0.000 1.094 184 L CA 0.932 55.674 54.840 -0.164 0.000 0.763 184 L CB -0.607 41.306 42.059 -0.243 0.000 0.908 184 L HN 0.107 nan 8.230 nan 0.000 0.437 185 A N 0.398 123.364 122.820 0.243 0.000 1.908 185 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 185 A C 2.209 179.998 177.584 0.342 0.000 1.181 185 A CA 1.517 53.803 52.037 0.414 0.000 0.627 185 A CB -0.634 18.617 19.000 0.419 0.000 0.818 185 A HN 0.395 nan 8.150 nan 0.000 0.445 186 L N -2.518 118.867 121.223 0.271 0.000 2.217 186 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 186 L C 2.444 179.472 176.870 0.263 0.000 1.107 186 L CA 0.758 55.708 54.840 0.184 0.000 0.783 186 L CB -0.605 41.481 42.059 0.045 0.000 0.919 186 L HN 0.382 nan 8.230 nan 0.000 0.442 187 Y N 1.030 121.446 120.300 0.195 0.000 2.151 187 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 187 Y C 2.794 178.688 175.900 -0.010 0.000 1.166 187 Y CA 2.006 60.190 58.100 0.140 0.000 1.163 187 Y CB -0.667 37.849 38.460 0.093 0.000 0.974 187 Y HN 0.137 nan 8.280 nan 0.000 0.511 188 T N -0.928 113.675 114.554 0.082 0.000 2.866 188 T HA 0.005 4.354 4.350 -0.000 0.000 0.250 188 T C 2.195 176.843 174.700 -0.086 0.000 1.033 188 T CA 1.011 63.002 62.100 -0.180 0.000 1.145 188 T CB -0.670 67.764 68.868 -0.724 0.000 0.866 188 T HN 0.330 nan 8.240 nan 0.000 0.434 189 A N 0.544 123.382 122.820 0.029 0.000 1.908 189 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 189 A C 2.541 180.121 177.584 -0.007 0.000 1.181 189 A CA 1.744 53.823 52.037 0.071 0.000 0.627 189 A CB -1.140 17.926 19.000 0.111 0.000 0.818 189 A HN 0.645 nan 8.150 nan 0.000 0.445 190 C N -2.291 116.984 119.300 -0.041 0.000 2.513 190 C HA 0.324 4.784 4.460 -0.000 0.000 0.292 190 C C 2.866 177.787 174.990 -0.116 0.000 1.359 190 C CA 0.138 59.084 59.018 -0.118 0.000 1.778 190 C CB -0.912 26.696 27.740 -0.219 0.000 2.180 190 C HN 0.659 nan 8.230 nan 0.000 0.509 191 G N -0.563 108.183 108.800 -0.090 0.000 2.459 191 G HA2 0.378 4.338 3.960 -0.000 0.000 0.213 191 G HA3 0.378 4.338 3.960 -0.000 0.000 0.213 191 G C 1.289 176.156 174.900 -0.056 0.000 1.155 191 G CA 1.142 46.184 45.100 -0.097 0.000 0.811 191 G HN 0.992 nan 8.290 nan 0.000 0.534 192 G N -1.134 107.648 108.800 -0.030 0.000 2.144 192 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 192 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 192 G C 0.206 175.112 174.900 0.010 0.000 0.988 192 G CA 0.056 45.159 45.100 0.005 0.000 0.659 192 G HN 0.701 nan 8.290 nan 0.000 0.522 193 V N 1.105 121.009 119.914 -0.016 0.000 2.715 193 V HA 0.258 4.378 4.120 -0.000 0.000 0.299 193 V C 1.101 177.140 176.094 -0.091 0.000 1.054 193 V CA -0.029 62.272 62.300 0.002 0.000 1.077 193 V CB 1.292 33.177 31.823 0.102 0.000 0.972 193 V HN 0.323 nan 8.190 nan 0.000 0.484 194 K N 5.861 126.221 120.400 -0.066 0.000 2.383 194 K HA 0.147 4.467 4.320 -0.000 0.000 0.286 194 K C -1.691 174.769 176.600 -0.235 0.000 1.051 194 K CA -1.171 55.017 56.287 -0.166 0.000 0.974 194 K CB 0.748 33.272 32.500 0.039 0.000 0.968 194 K HN 0.402 nan 8.250 nan 0.000 0.475 195 P HA -0.223 nan 4.420 nan 0.000 0.216 195 P C 0.886 178.145 177.300 -0.069 0.000 1.154 195 P CA 1.311 64.243 63.100 -0.279 0.000 0.865 195 P CB 0.084 31.575 31.700 -0.349 0.000 0.789 196 H N -0.586 118.355 119.070 -0.216 0.000 2.456 196 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 196 H C 1.310 176.572 175.328 -0.109 0.000 1.079 196 H CA 0.771 56.684 56.048 -0.226 0.000 1.322 196 H CB 0.236 29.759 29.762 -0.399 0.000 1.388 196 H HN 0.256 nan 8.280 nan 0.000 0.538 197 Q N -0.400 119.381 119.800 -0.033 0.000 2.320 197 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 197 Q C -0.060 175.867 176.000 -0.121 0.000 0.910 197 Q CA -0.210 55.537 55.803 -0.094 0.000 0.946 197 Q CB 0.859 29.564 28.738 -0.054 0.000 1.062 197 Q HN 0.271 nan 8.270 nan 0.000 0.503 198 C N 1.139 120.382 119.300 -0.096 0.000 2.376 198 C HA 0.645 5.105 4.460 -0.000 0.000 0.335 198 C C -0.444 174.447 174.990 -0.165 0.000 1.229 198 C CA -0.986 57.938 59.018 -0.156 0.000 1.867 198 C CB 0.805 28.438 27.740 -0.178 0.000 2.319 198 C HN 0.345 nan 8.230 nan 0.000 0.515 199 L N 6.071 127.116 121.223 -0.297 0.000 2.406 199 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 199 L C -2.585 174.045 176.870 -0.400 0.000 0.982 199 L CA -1.883 52.695 54.840 -0.438 0.000 0.843 199 L CB 1.724 43.383 42.059 -0.665 0.000 1.225 199 L HN 0.449 nan 8.230 nan 0.000 0.412 200 P HA 0.355 nan 4.420 nan 0.000 0.293 200 P C -1.042 176.038 177.300 -0.367 0.000 1.300 200 P CA -0.150 62.768 63.100 -0.303 0.000 0.792 200 P CB 2.099 33.679 31.700 -0.199 0.000 0.925 204 D N 2.507 122.861 120.400 -0.075 0.000 2.380 204 D HA 0.344 4.984 4.640 -0.000 0.000 0.230 204 D C 0.645 176.925 176.300 -0.034 0.000 1.154 204 D CA -0.054 53.926 54.000 -0.033 0.000 0.859 204 D CB 1.950 42.757 40.800 0.012 0.000 1.045 204 D HN 0.319 nan 8.370 nan 0.000 0.495 205 V N 1.682 121.598 119.914 0.003 0.000 3.427 205 V HA 0.648 4.768 4.120 -0.000 0.000 0.305 205 V C 0.753 176.922 176.094 0.125 0.000 1.412 205 V CA 0.584 62.920 62.300 0.059 0.000 1.086 205 V CB -0.266 31.655 31.823 0.164 0.000 0.964 205 V HN 0.686 nan 8.190 nan 0.000 0.439 206 G N -0.341 108.455 108.800 -0.007 0.000 2.353 206 G HA2 0.301 4.261 3.960 -0.000 0.000 0.615 206 G HA3 0.301 4.261 3.960 -0.000 0.000 0.615 206 G C -0.546 174.340 174.900 -0.024 0.000 1.280 206 G CA -0.058 44.983 45.100 -0.098 0.000 1.000 206 G HN 1.080 nan 8.290 nan 0.000 0.516 207 T N -1.129 113.397 114.554 -0.046 0.000 2.993 207 T HA 0.566 4.916 4.350 -0.000 0.000 0.312 207 T C -0.487 174.163 174.700 -0.082 0.000 1.115 207 T CA 0.128 62.182 62.100 -0.077 0.000 1.027 207 T CB 1.713 70.484 68.868 -0.162 0.000 1.116 207 T HN 0.385 nan 8.240 nan 0.000 0.464 208 D N 2.111 122.469 120.400 -0.070 0.000 2.339 208 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 208 D C 0.553 176.800 176.300 -0.089 0.000 1.050 208 D CA 0.153 54.118 54.000 -0.059 0.000 0.856 208 D CB 0.168 40.945 40.800 -0.039 0.000 0.922 208 D HN 0.420 nan 8.370 nan 0.000 0.518 209 N N 1.940 120.558 118.700 -0.136 0.000 2.400 209 N HA -0.063 4.677 4.740 -0.000 0.000 0.267 209 N C 0.968 176.372 175.510 -0.176 0.000 1.208 209 N CA 0.177 53.135 53.050 -0.154 0.000 0.951 209 N CB 0.621 38.991 38.487 -0.195 0.000 1.227 209 N HN -0.000 nan 8.380 nan 0.000 0.488 210 E N 2.220 122.349 120.200 -0.119 0.000 2.097 210 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 210 E C 1.236 177.761 176.600 -0.126 0.000 1.000 210 E CA 1.477 57.813 56.400 -0.106 0.000 0.804 210 E CB -0.461 29.199 29.700 -0.067 0.000 0.740 210 E HN 0.616 nan 8.360 nan 0.000 0.454 211 T N 2.385 116.866 114.554 -0.121 0.000 2.684 211 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 211 T C 2.173 176.772 174.700 -0.169 0.000 1.036 211 T CA 1.101 63.135 62.100 -0.110 0.000 1.148 211 T CB -0.311 68.506 68.868 -0.084 0.000 0.863 211 T HN 0.111 nan 8.240 nan 0.000 0.436 212 L N 0.278 121.322 121.223 -0.297 0.000 2.093 212 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 212 L C 2.511 179.058 176.870 -0.538 0.000 1.085 212 L CA 1.024 55.540 54.840 -0.539 0.000 0.755 212 L CB -0.713 40.760 42.059 -0.977 0.000 0.904 212 L HN 0.247 nan 8.230 nan 0.000 0.435 213 L N -0.192 120.785 121.223 -0.410 0.000 2.187 213 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 213 L C 2.323 179.114 176.870 -0.131 0.000 1.100 213 L CA 1.422 56.111 54.840 -0.252 0.000 0.765 213 L CB -0.365 41.596 42.059 -0.163 0.000 0.904 213 L HN 0.227 nan 8.230 nan 0.000 0.437 214 K N -1.191 119.140 120.400 -0.116 0.000 2.361 214 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 214 K C 0.307 176.890 176.600 -0.028 0.000 1.032 214 K CA -0.184 56.070 56.287 -0.055 0.000 1.048 214 K CB 0.111 32.585 32.500 -0.044 0.000 0.842 214 K HN 0.095 nan 8.250 nan 0.000 0.526 215 D N 2.454 122.830 120.400 -0.041 0.000 2.417 215 D HA -0.004 4.636 4.640 -0.000 0.000 0.250 215 D C -1.401 174.942 176.300 0.073 0.000 1.166 215 D CA -1.887 52.130 54.000 0.030 0.000 0.881 215 D CB 1.380 42.207 40.800 0.045 0.000 1.164 215 D HN -0.024 nan 8.370 nan 0.000 0.467 216 P HA -0.056 nan 4.420 nan 0.000 0.225 216 P C 1.340 178.693 177.300 0.087 0.000 1.156 216 P CA 0.555 63.694 63.100 0.066 0.000 0.787 216 P CB 0.447 32.176 31.700 0.049 0.000 0.802 217 L N -2.422 118.886 121.223 0.143 0.000 2.585 217 L HA 0.153 4.492 4.340 -0.000 0.000 0.226 217 L C 1.154 178.179 176.870 0.259 0.000 1.113 217 L CA -0.554 54.387 54.840 0.170 0.000 0.876 217 L CB -0.611 41.566 42.059 0.196 0.000 1.072 217 L HN -0.105 nan 8.230 nan 0.000 0.468 218 Y N 2.168 122.519 120.300 0.085 0.000 2.717 218 Y HA -0.091 4.459 4.550 -0.000 0.000 0.330 218 Y C 1.345 177.213 175.900 -0.053 0.000 1.217 218 Y CA -0.016 58.039 58.100 -0.075 0.000 1.506 218 Y CB 0.527 38.823 38.460 -0.272 0.000 1.268 218 Y HN 0.111 nan 8.280 nan 0.000 0.561 219 I N 2.417 122.617 120.570 -0.616 0.000 3.860 219 I HA 0.429 4.599 4.170 -0.000 0.000 0.319 219 I C 0.927 176.602 176.117 -0.736 0.000 1.279 219 I CA 0.126 61.086 61.300 -0.566 0.000 1.220 219 I CB -0.215 37.525 38.000 -0.434 0.000 1.027 219 I HN 0.616 nan 8.210 nan 0.000 0.428 220 G N 1.745 109.724 108.800 -1.368 0.000 2.531 220 G HA2 0.574 4.534 3.960 -0.000 0.000 0.313 220 G HA3 0.574 4.534 3.960 -0.000 0.000 0.313 220 G C -0.377 174.381 174.900 -0.238 0.000 1.238 220 G CA -0.913 43.758 45.100 -0.714 0.000 0.994 220 G HN 0.153 nan 8.290 nan 0.000 0.493 221 L N 0.286 121.445 121.223 -0.106 0.000 2.540 221 L HA 0.115 4.455 4.340 -0.000 0.000 0.276 221 L C 1.140 177.962 176.870 -0.081 0.000 1.212 221 L CA 0.164 54.924 54.840 -0.132 0.000 0.893 221 L CB 0.476 42.330 42.059 -0.342 0.000 1.138 221 L HN 0.395 nan 8.230 nan 0.000 0.491 222 R N 3.134 123.619 120.500 -0.025 0.000 4.390 222 R HA 0.152 4.491 4.340 -0.000 0.000 0.229 222 R C -0.934 175.395 176.300 0.049 0.000 1.674 222 R CA -0.302 55.809 56.100 0.019 0.000 1.526 222 R CB -0.576 29.753 30.300 0.050 0.000 1.418 222 R HN 0.643 nan 8.270 nan 0.000 0.790 223 H N -2.360 116.739 119.070 0.049 0.000 3.042 223 H HA 0.311 4.867 4.556 -0.000 0.000 0.346 223 H C -0.960 174.378 175.328 0.015 0.000 1.294 223 H CA -1.234 54.833 56.048 0.033 0.000 1.141 223 H CB 0.541 30.343 29.762 0.067 0.000 1.872 223 H HN -0.236 nan 8.280 nan 0.000 0.541 224 K N 1.670 122.227 120.400 0.263 0.000 2.440 224 K HA 0.091 4.411 4.320 -0.000 0.000 0.270 224 K C 0.060 176.808 176.600 0.247 0.000 0.980 224 K CA -0.161 56.221 56.287 0.159 0.000 0.953 224 K CB 0.420 32.967 32.500 0.078 0.000 0.925 224 K HN 0.690 nan 8.250 nan 0.000 0.497 225 R N 1.446 122.021 120.500 0.123 0.000 2.570 225 R HA 0.074 4.414 4.340 -0.000 0.000 0.277 225 R C 0.420 176.791 176.300 0.118 0.000 1.039 225 R CA -0.268 55.908 56.100 0.126 0.000 1.065 225 R CB 0.149 30.482 30.300 0.054 0.000 0.964 225 R HN 0.342 nan 8.270 nan 0.000 0.428 226 I N 3.948 124.610 120.570 0.154 0.000 2.441 226 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 226 I C 1.041 177.233 176.117 0.124 0.000 1.049 226 I CA 0.222 61.586 61.300 0.107 0.000 1.381 226 I CB 0.702 38.758 38.000 0.094 0.000 1.409 226 I HN 0.559 nan 8.210 nan 0.000 0.523 227 R N 2.735 123.270 120.500 0.059 0.000 3.084 227 R HA 0.779 5.119 4.340 -0.000 0.000 0.234 227 R C 0.255 176.588 176.300 0.055 0.000 1.433 227 R CA -0.436 55.667 56.100 0.005 0.000 1.053 227 R CB 1.278 31.539 30.300 -0.065 0.000 1.449 227 R HN 0.809 nan 8.270 nan 0.000 0.505 228 G N 0.564 109.382 108.800 0.030 0.000 2.527 228 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.227 228 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.227 228 G C 0.403 175.368 174.900 0.108 0.000 1.291 228 G CA 0.445 45.579 45.100 0.056 0.000 0.904 228 G HN 0.511 nan 8.290 nan 0.000 0.577 229 Q N -0.067 119.786 119.800 0.089 0.000 2.167 229 Q HA 0.261 4.601 4.340 -0.000 0.000 0.202 229 Q C 3.039 179.110 176.000 0.118 0.000 0.970 229 Q CA 3.195 59.056 55.803 0.098 0.000 0.855 229 Q CB -0.785 27.993 28.738 0.068 0.000 0.911 229 Q HN 1.433 nan 8.270 nan 0.000 0.438 230 A N -0.577 122.310 122.820 0.113 0.000 1.883 230 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 230 A C 2.020 179.688 177.584 0.140 0.000 1.186 230 A CA 1.695 53.795 52.037 0.106 0.000 0.624 230 A CB -1.178 17.875 19.000 0.088 0.000 0.822 230 A HN 0.621 nan 8.150 nan 0.000 0.444 231 Y N 1.052 121.385 120.300 0.054 0.000 2.114 231 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 231 Y C 2.019 177.981 175.900 0.103 0.000 1.143 231 Y CA 2.126 60.271 58.100 0.075 0.000 1.135 231 Y CB -0.153 38.353 38.460 0.076 0.000 0.980 231 Y HN 0.364 nan 8.280 nan 0.000 0.499 232 D N 0.190 120.798 120.400 0.348 0.000 2.123 232 D HA -0.184 4.455 4.640 -0.000 0.000 0.196 232 D C 1.617 178.014 176.300 0.162 0.000 0.992 232 D CA 1.757 55.912 54.000 0.258 0.000 0.833 232 D CB -0.439 40.482 40.800 0.201 0.000 0.954 232 D HN 0.468 nan 8.370 nan 0.000 0.455 233 D N -0.129 120.344 120.400 0.122 0.000 2.144 233 D HA -0.085 4.554 4.640 -0.000 0.000 0.200 233 D C 2.025 178.367 176.300 0.070 0.000 0.978 233 D CA 0.136 54.193 54.000 0.094 0.000 0.833 233 D CB -0.247 40.598 40.800 0.075 0.000 0.961 233 D HN 0.076 nan 8.370 nan 0.000 0.470 234 L N 0.368 121.607 121.223 0.026 0.000 2.046 234 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 234 L C 1.910 178.789 176.870 0.016 0.000 1.077 234 L CA 1.336 56.168 54.840 -0.013 0.000 0.747 234 L CB -0.382 41.614 42.059 -0.105 0.000 0.896 234 L HN 0.063 nan 8.230 nan 0.000 0.432 235 L N -0.745 120.482 121.223 0.007 0.000 2.093 235 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 235 L C 2.251 179.233 176.870 0.187 0.000 1.085 235 L CA 1.572 56.489 54.840 0.129 0.000 0.755 235 L CB -1.403 40.773 42.059 0.194 0.000 0.904 235 L HN 0.363 nan 8.230 nan 0.000 0.435 236 D N -0.411 120.117 120.400 0.212 0.000 2.117 236 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 236 D C 2.024 178.370 176.300 0.076 0.000 0.982 236 D CA 0.989 55.113 54.000 0.207 0.000 0.828 236 D CB 0.183 41.111 40.800 0.215 0.000 0.967 236 D HN 0.397 nan 8.370 nan 0.000 0.464 237 E N -0.517 119.724 120.200 0.069 0.000 2.077 237 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 237 E C 0.962 177.559 176.600 -0.006 0.000 0.989 237 E CA 0.084 56.500 56.400 0.027 0.000 0.800 237 E CB -0.020 29.701 29.700 0.036 0.000 0.746 237 E HN 0.047 nan 8.360 nan 0.000 0.452 241 A N 1.917 124.577 122.820 -0.265 0.000 1.903 241 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 241 A C 2.242 179.575 177.584 -0.418 0.000 1.191 241 A CA 2.422 54.294 52.037 -0.276 0.000 0.638 241 A CB -0.961 17.915 19.000 -0.207 0.000 0.823 241 A HN 0.155 nan 8.150 nan 0.000 0.451 242 V N 0.412 119.982 119.914 -0.573 0.000 2.343 242 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 242 V C 2.960 178.767 176.094 -0.479 0.000 1.051 242 V CA 2.502 64.418 62.300 -0.640 0.000 1.036 242 V CB -1.248 30.079 31.823 -0.827 0.000 0.654 242 V HN 0.884 nan 8.190 nan 0.000 0.451 243 T N -3.647 110.653 114.554 -0.424 0.000 2.985 243 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 243 T C 1.931 176.535 174.700 -0.160 0.000 1.076 243 T CA 1.335 63.286 62.100 -0.248 0.000 1.135 243 T CB -0.151 68.580 68.868 -0.228 0.000 0.890 243 T HN 0.365 nan 8.240 nan 0.000 0.480 244 S N 1.258 116.840 115.700 -0.196 0.000 2.387 244 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 244 S C 2.107 176.607 174.600 -0.166 0.000 1.026 244 S CA 0.962 59.080 58.200 -0.137 0.000 0.972 244 S CB -0.222 62.903 63.200 -0.126 0.000 0.814 244 S HN 0.632 nan 8.310 nan 0.000 0.477 245 R N 0.007 120.323 120.500 -0.307 0.000 2.066 245 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 245 R C 1.409 177.577 176.300 -0.221 0.000 1.122 245 R CA 1.096 56.983 56.100 -0.355 0.000 0.974 245 R CB -0.229 29.680 30.300 -0.651 0.000 0.871 245 R HN 0.479 nan 8.270 nan 0.000 0.435 246 Y N -0.114 120.128 120.300 -0.096 0.000 2.478 246 Y HA 0.339 4.889 4.550 -0.000 0.000 0.261 246 Y C 0.990 176.849 175.900 -0.067 0.000 1.127 246 Y CA -0.302 57.748 58.100 -0.083 0.000 1.288 246 Y CB 1.079 39.468 38.460 -0.119 0.000 1.084 246 Y HN 0.434 nan 8.280 nan 0.000 0.530 250 C N 3.237 122.538 119.300 0.001 0.000 2.590 250 C HA 0.178 4.637 4.460 -0.000 0.000 0.411 250 C C 1.098 176.078 174.990 -0.016 0.000 1.420 250 C CA -0.086 58.924 59.018 -0.012 0.000 1.643 250 C CB -1.235 26.499 27.740 -0.011 0.000 2.528 250 C HN 0.232 nan 8.230 nan 0.000 0.606 251 L N 7.594 128.819 121.223 0.003 0.000 2.319 251 L HA 0.467 4.807 4.340 -0.000 0.000 0.280 251 L C -0.315 176.539 176.870 -0.027 0.000 1.099 251 L CA -0.033 54.833 54.840 0.043 0.000 0.828 251 L CB 0.472 42.601 42.059 0.115 0.000 1.150 251 L HN 0.667 nan 8.230 nan 0.000 0.442 252 I N 5.189 125.726 120.570 -0.054 0.000 2.382 252 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 252 I C -0.249 175.718 176.117 -0.250 0.000 1.002 252 I CA -0.273 60.910 61.300 -0.195 0.000 1.135 252 I CB 1.773 39.604 38.000 -0.280 0.000 1.288 252 I HN 0.568 nan 8.210 nan 0.000 0.448 253 Q N 6.239 125.834 119.800 -0.340 0.000 2.347 253 Q HA 0.463 4.802 4.340 -0.000 0.000 0.262 253 Q C -1.469 174.302 176.000 -0.382 0.000 0.980 253 Q CA -0.652 54.865 55.803 -0.477 0.000 0.867 253 Q CB 1.097 29.594 28.738 -0.402 0.000 1.242 253 Q HN 0.456 nan 8.270 nan 0.000 0.453 254 F N 2.420 122.212 119.950 -0.264 0.000 2.396 254 F HA 0.332 4.859 4.527 -0.000 0.000 0.343 254 F C 0.371 176.161 175.800 -0.017 0.000 1.104 254 F CA -0.224 57.723 58.000 -0.088 0.000 1.161 254 F CB 1.345 40.217 39.000 -0.215 0.000 1.146 254 F HN 0.534 nan 8.300 nan 0.000 0.522 255 E N 1.312 121.708 120.200 0.326 0.000 2.308 255 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 255 E C -1.348 175.385 176.600 0.221 0.000 0.890 255 E CA -0.624 55.889 56.400 0.188 0.000 0.754 255 E CB 1.041 30.756 29.700 0.026 0.000 1.207 255 E HN 0.483 nan 8.360 nan 0.000 0.426 256 D N 2.215 122.707 120.400 0.153 0.000 2.686 256 D HA -0.228 4.412 4.640 -0.000 0.000 0.235 256 D C -0.972 175.364 176.300 0.061 0.000 1.160 256 D CA 1.024 55.070 54.000 0.078 0.000 0.645 256 D CB -1.262 39.532 40.800 -0.011 0.000 1.039 256 D HN 0.224 nan 8.370 nan 0.000 0.423 257 F N 0.235 120.205 119.950 0.033 0.000 2.403 257 F HA 0.626 5.153 4.527 -0.000 0.000 0.326 257 F C 1.306 177.115 175.800 0.015 0.000 1.081 257 F CA -0.552 57.479 58.000 0.051 0.000 1.041 257 F CB 0.856 39.907 39.000 0.085 0.000 1.234 257 F HN 0.032 nan 8.300 nan 0.000 0.503 258 A N 2.213 125.150 122.820 0.196 0.000 2.429 258 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 258 A C 1.271 178.924 177.584 0.115 0.000 1.088 258 A CA 0.237 52.338 52.037 0.107 0.000 0.784 258 A CB -0.187 18.849 19.000 0.059 0.000 1.038 258 A HN 0.982 nan 8.150 nan 0.000 0.501 259 N N 0.637 119.396 118.700 0.099 0.000 2.023 259 N HA -0.256 4.484 4.740 -0.000 0.000 0.200 259 N C 1.859 177.492 175.510 0.205 0.000 1.048 259 N CA 3.064 56.206 53.050 0.152 0.000 0.872 259 N CB -0.315 38.269 38.487 0.161 0.000 1.070 259 N HN 0.763 nan 8.380 nan 0.000 0.441 260 A N 0.584 123.487 122.820 0.139 0.000 1.859 260 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 260 A C 2.055 179.697 177.584 0.096 0.000 1.198 260 A CA 1.981 54.085 52.037 0.112 0.000 0.629 260 A CB -1.049 17.972 19.000 0.036 0.000 0.830 260 A HN 0.510 nan 8.150 nan 0.000 0.446 261 N N 0.317 119.056 118.700 0.065 0.000 2.104 261 N HA -0.161 4.578 4.740 -0.000 0.000 0.190 261 N C 1.963 177.456 175.510 -0.027 0.000 1.024 261 N CA 1.593 54.682 53.050 0.065 0.000 0.853 261 N CB -0.696 37.909 38.487 0.196 0.000 1.008 261 N HN 0.510 nan 8.380 nan 0.000 0.424 262 A N 1.225 124.031 122.820 -0.022 0.000 1.842 262 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 262 A C 2.148 179.566 177.584 -0.277 0.000 1.206 262 A CA 1.509 53.417 52.037 -0.214 0.000 0.630 262 A CB -1.283 17.576 19.000 -0.236 0.000 0.839 262 A HN 0.222 nan 8.150 nan 0.000 0.447 263 F N -0.595 119.304 119.950 -0.086 0.000 2.095 263 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 263 F C 2.574 178.319 175.800 -0.092 0.000 1.104 263 F CA 1.968 59.919 58.000 -0.081 0.000 1.232 263 F CB -0.354 38.607 39.000 -0.064 0.000 0.987 263 F HN 0.177 nan 8.300 nan 0.000 0.475 264 R N 0.821 121.381 120.500 0.101 0.000 2.096 264 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 264 R C 2.170 178.413 176.300 -0.095 0.000 1.139 264 R CA 1.727 57.838 56.100 0.018 0.000 0.952 264 R CB -0.605 29.699 30.300 0.006 0.000 0.854 264 R HN 0.326 nan 8.270 nan 0.000 0.436 265 L N 0.524 121.622 121.223 -0.210 0.000 2.017 265 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 265 L C 2.565 179.200 176.870 -0.391 0.000 1.073 265 L CA 0.781 55.384 54.840 -0.396 0.000 0.745 265 L CB -0.596 41.104 42.059 -0.599 0.000 0.894 265 L HN 0.274 nan 8.230 nan 0.000 0.432 266 L N -0.448 120.576 121.223 -0.332 0.000 1.989 266 L HA -0.313 4.027 4.340 -0.000 0.000 0.211 266 L C 2.744 179.590 176.870 -0.039 0.000 1.071 266 L CA 2.000 56.741 54.840 -0.164 0.000 0.749 266 L CB -0.963 41.029 42.059 -0.111 0.000 0.890 266 L HN 0.308 nan 8.230 nan 0.000 0.431 267 H N -0.241 118.777 119.070 -0.088 0.000 2.422 267 H HA -0.218 4.337 4.556 -0.000 0.000 0.298 267 H C 2.192 177.445 175.328 -0.125 0.000 1.098 267 H CA 2.018 58.029 56.048 -0.062 0.000 1.315 267 H CB 0.241 29.984 29.762 -0.031 0.000 1.382 267 H HN 0.460 nan 8.280 nan 0.000 0.523 268 K N -0.332 119.897 120.400 -0.285 0.000 2.103 268 K HA -0.113 4.206 4.320 -0.000 0.000 0.204 268 K C 1.313 177.652 176.600 -0.436 0.000 1.052 268 K CA 1.245 57.257 56.287 -0.459 0.000 0.945 268 K CB 0.042 32.155 32.500 -0.645 0.000 0.722 268 K HN 0.333 nan 8.250 nan 0.000 0.443 269 Y N -0.672 119.619 120.300 -0.016 0.000 2.507 269 Y HA 0.183 4.733 4.550 -0.000 0.000 0.263 269 Y C 2.139 178.080 175.900 0.069 0.000 1.093 269 Y CA -0.404 57.749 58.100 0.089 0.000 1.285 269 Y CB 0.194 38.836 38.460 0.304 0.000 1.115 269 Y HN -0.038 nan 8.280 nan 0.000 0.533 270 R N 1.168 121.753 120.500 0.141 0.000 2.190 270 R HA -0.268 4.072 4.340 -0.000 0.000 0.255 270 R C 1.100 177.402 176.300 0.003 0.000 1.143 270 R CA 2.272 58.443 56.100 0.117 0.000 0.965 270 R CB -0.209 30.115 30.300 0.039 0.000 0.889 270 R HN 0.329 nan 8.270 nan 0.000 0.448 271 N N -0.461 118.117 118.700 -0.202 0.000 2.236 271 N HA -0.035 4.705 4.740 -0.000 0.000 0.196 271 N C 1.073 176.154 175.510 -0.714 0.000 1.114 271 N CA 0.303 53.004 53.050 -0.581 0.000 0.859 271 N CB 0.566 38.830 38.487 -0.372 0.000 0.982 271 N HN 0.307 nan 8.380 nan 0.000 0.493 272 K N -0.489 119.744 120.400 -0.279 0.000 2.276 272 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 272 K C -0.218 176.318 176.600 -0.107 0.000 1.052 272 K CA 0.569 56.687 56.287 -0.283 0.000 0.984 272 K CB 0.489 32.714 32.500 -0.458 0.000 0.836 272 K HN -0.013 nan 8.250 nan 0.000 0.490 273 Y N -1.591 118.946 120.300 0.395 0.000 2.665 273 Y HA 0.294 4.844 4.550 -0.000 0.000 0.336 273 Y C -0.699 175.397 175.900 0.327 0.000 1.085 273 Y CA -1.535 56.741 58.100 0.292 0.000 1.096 273 Y CB 1.232 39.761 38.460 0.116 0.000 1.301 273 Y HN -0.197 nan 8.280 nan 0.000 0.493 274 C N 2.301 121.780 119.300 0.298 0.000 2.218 274 C HA 0.596 5.056 4.460 -0.000 0.000 0.353 274 C C 0.109 175.249 174.990 0.250 0.000 1.070 274 C CA 0.333 59.470 59.018 0.198 0.000 1.497 274 C CB -2.161 25.616 27.740 0.062 0.000 1.951 274 C HN 0.701 nan 8.230 nan 0.000 0.493 275 T N 4.207 118.973 114.554 0.353 0.000 2.843 275 T HA 0.822 5.172 4.350 -0.000 0.000 0.302 275 T C -1.198 173.790 174.700 0.480 0.000 1.232 275 T CA -0.349 61.961 62.100 0.350 0.000 1.009 275 T CB 1.444 70.553 68.868 0.401 0.000 1.254 275 T HN 1.083 nan 8.240 nan 0.000 0.504 276 F N 1.021 121.177 119.950 0.343 0.000 2.744 276 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 276 F C -1.788 174.184 175.800 0.288 0.000 1.144 276 F CA -1.150 57.035 58.000 0.310 0.000 0.938 276 F CB 1.120 40.377 39.000 0.427 0.000 1.292 276 F HN 0.517 nan 8.300 nan 0.000 0.444 277 N N 2.236 121.153 118.700 0.360 0.000 2.444 277 N HA 0.147 4.887 4.740 -0.000 0.000 0.262 277 N C -0.132 175.576 175.510 0.330 0.000 0.974 277 N CA -0.082 53.062 53.050 0.158 0.000 0.933 277 N CB 1.653 40.135 38.487 -0.009 0.000 1.137 277 N HN 0.965 nan 8.380 nan 0.000 0.498 278 D N 2.628 123.179 120.400 0.251 0.000 2.144 278 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 278 D C 0.745 177.205 176.300 0.267 0.000 0.984 278 D CA 1.432 55.709 54.000 0.462 0.000 0.834 278 D CB 0.403 41.386 40.800 0.306 0.000 0.955 278 D HN 0.551 nan 8.370 nan 0.000 0.465 279 D N -0.397 120.091 120.400 0.147 0.000 2.144 279 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 279 D C 2.224 178.537 176.300 0.022 0.000 0.978 279 D CA 0.687 54.739 54.000 0.085 0.000 0.833 279 D CB 0.085 40.913 40.800 0.047 0.000 0.961 279 D HN 0.393 nan 8.370 nan 0.000 0.470 280 I N 0.377 120.917 120.570 -0.050 0.000 2.429 280 I HA -0.165 4.005 4.170 -0.000 0.000 0.247 280 I C 2.299 178.347 176.117 -0.114 0.000 1.099 280 I CA 0.781 62.008 61.300 -0.123 0.000 1.422 280 I CB -0.026 37.802 38.000 -0.286 0.000 1.112 280 I HN -0.140 nan 8.210 nan 0.000 0.430 281 Q N 0.469 120.159 119.800 -0.184 0.000 2.226 281 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 281 Q C 2.319 178.012 176.000 -0.511 0.000 0.945 281 Q CA 1.086 56.550 55.803 -0.566 0.000 0.861 281 Q CB -0.255 27.826 28.738 -1.094 0.000 0.953 281 Q HN 0.519 nan 8.270 nan 0.000 0.490 282 G N 0.634 109.369 108.800 -0.109 0.000 2.418 282 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 282 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 282 G C 1.379 176.373 174.900 0.158 0.000 1.158 282 G CA 1.480 46.681 45.100 0.168 0.000 0.771 282 G HN 0.275 nan 8.290 nan 0.000 0.545 283 T N 1.699 116.329 114.554 0.127 0.000 2.821 283 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 283 T C 2.801 177.575 174.700 0.123 0.000 1.046 283 T CA 1.325 63.503 62.100 0.130 0.000 1.139 283 T CB -0.354 68.587 68.868 0.121 0.000 0.871 283 T HN 0.363 nan 8.240 nan 0.000 0.454 284 A N 1.327 124.192 122.820 0.075 0.000 1.908 284 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 284 A C 2.608 180.269 177.584 0.129 0.000 1.181 284 A CA 2.112 54.204 52.037 0.092 0.000 0.627 284 A CB -1.136 17.874 19.000 0.018 0.000 0.818 284 A HN 0.431 nan 8.150 nan 0.000 0.445 285 S N -1.177 114.604 115.700 0.134 0.000 2.356 285 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 285 S C 1.939 176.648 174.600 0.183 0.000 1.032 285 S CA 1.498 59.815 58.200 0.195 0.000 1.005 285 S CB -0.453 62.927 63.200 0.300 0.000 0.867 285 S HN 0.428 nan 8.310 nan 0.000 0.449 286 V N 1.532 121.550 119.914 0.174 0.000 2.515 286 V HA -0.007 4.113 4.120 -0.000 0.000 0.250 286 V C 2.423 178.667 176.094 0.249 0.000 1.058 286 V CA 1.771 64.175 62.300 0.174 0.000 1.064 286 V CB -0.813 31.035 31.823 0.042 0.000 0.675 286 V HN 0.548 nan 8.190 nan 0.000 0.461 287 A N -0.602 122.354 122.820 0.226 0.000 1.873 287 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 287 A C 2.308 180.086 177.584 0.324 0.000 1.186 287 A CA 2.059 54.290 52.037 0.323 0.000 0.616 287 A CB -0.715 18.473 19.000 0.313 0.000 0.823 287 A HN 0.397 nan 8.150 nan 0.000 0.442 288 V N -0.050 119.995 119.914 0.218 0.000 2.427 288 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 288 V C 3.038 179.197 176.094 0.108 0.000 1.051 288 V CA 1.718 64.109 62.300 0.152 0.000 1.048 288 V CB -1.186 30.716 31.823 0.132 0.000 0.666 288 V HN 0.611 nan 8.190 nan 0.000 0.456 289 A N 0.646 123.536 122.820 0.117 0.000 1.908 289 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 289 A C 2.415 179.926 177.584 -0.122 0.000 1.181 289 A CA 2.142 54.200 52.037 0.035 0.000 0.627 289 A CB -1.214 17.850 19.000 0.106 0.000 0.818 289 A HN 0.527 nan 8.150 nan 0.000 0.445 290 G N -0.321 108.408 108.800 -0.117 0.000 2.404 290 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 290 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 290 G C 1.567 176.473 174.900 0.009 0.000 1.174 290 G CA 0.972 45.892 45.100 -0.301 0.000 0.780 290 G HN 0.426 nan 8.290 nan 0.000 0.537 291 L N -0.336 120.963 121.223 0.127 0.000 2.012 291 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 291 L C 2.847 179.686 176.870 -0.052 0.000 1.073 291 L CA 0.423 55.258 54.840 -0.009 0.000 0.748 291 L CB -0.493 41.524 42.059 -0.069 0.000 0.891 291 L HN 0.134 nan 8.230 nan 0.000 0.431 292 L N 0.028 121.233 121.223 -0.029 0.000 2.043 292 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 292 L C 2.776 179.621 176.870 -0.041 0.000 1.075 292 L CA 2.154 56.978 54.840 -0.026 0.000 0.752 292 L CB -1.230 40.823 42.059 -0.011 0.000 0.891 292 L HN 0.201 nan 8.230 nan 0.000 0.432 293 A N -0.946 121.824 122.820 -0.082 0.000 1.898 293 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 293 A C 2.484 180.039 177.584 -0.049 0.000 1.181 293 A CA 1.645 53.626 52.037 -0.093 0.000 0.620 293 A CB -0.941 17.940 19.000 -0.198 0.000 0.819 293 A HN 0.385 nan 8.150 nan 0.000 0.442 294 A N -0.062 122.736 122.820 -0.038 0.000 1.978 294 A HA -0.088 4.231 4.320 -0.000 0.000 0.220 294 A C 2.081 179.675 177.584 0.017 0.000 1.170 294 A CA 1.484 53.524 52.037 0.005 0.000 0.636 294 A CB -0.696 18.312 19.000 0.013 0.000 0.810 294 A HN 0.500 nan 8.150 nan 0.000 0.448 295 L N -1.203 120.021 121.223 0.001 0.000 2.189 295 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 295 L C 2.603 179.505 176.870 0.054 0.000 1.097 295 L CA 1.480 56.350 54.840 0.050 0.000 0.764 295 L CB -0.446 41.637 42.059 0.041 0.000 0.900 295 L HN 0.381 nan 8.230 nan 0.000 0.436 296 R N -0.470 120.048 120.500 0.031 0.000 2.276 296 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 296 R C 1.937 178.259 176.300 0.036 0.000 1.017 296 R CA 0.684 56.801 56.100 0.029 0.000 1.010 296 R CB 0.036 30.344 30.300 0.014 0.000 0.900 296 R HN 0.410 nan 8.270 nan 0.000 0.469 297 I N -0.594 120.004 120.570 0.046 0.000 2.810 297 I HA -0.092 4.077 4.170 -0.000 0.000 0.262 297 I C 1.873 178.028 176.117 0.064 0.000 1.131 297 I CA 0.941 62.273 61.300 0.053 0.000 1.453 297 I CB -0.008 38.030 38.000 0.064 0.000 1.161 297 I HN 0.137 nan 8.210 nan 0.000 0.444 298 T N -2.423 112.182 114.554 0.085 0.000 3.113 298 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 298 T C 0.817 175.561 174.700 0.073 0.000 1.131 298 T CA -0.107 62.051 62.100 0.097 0.000 1.074 298 T CB -0.025 68.949 68.868 0.177 0.000 0.944 298 T HN 0.080 nan 8.240 nan 0.000 0.516 299 K N 1.788 122.227 120.400 0.066 0.000 3.035 299 K HA -0.159 4.161 4.320 -0.000 0.000 0.262 299 K C -0.393 176.236 176.600 0.048 0.000 1.024 299 K CA 1.093 57.409 56.287 0.049 0.000 0.748 299 K CB -2.459 30.061 32.500 0.034 0.000 1.247 299 K HN 0.867 nan 8.250 nan 0.000 0.482 300 N N -0.950 117.795 118.700 0.074 0.000 3.387 300 N HA 0.486 5.226 4.740 -0.000 0.000 0.322 300 N C -0.579 174.992 175.510 0.101 0.000 1.588 300 N CA -0.943 52.145 53.050 0.063 0.000 0.778 300 N CB 0.897 39.392 38.487 0.013 0.000 1.883 300 N HN 0.016 nan 8.380 nan 0.000 0.628 301 R N -0.762 119.795 120.500 0.096 0.000 2.732 301 R HA 0.394 4.734 4.340 -0.000 0.000 0.278 301 R C 0.563 176.978 176.300 0.190 0.000 0.976 301 R CA -0.943 55.224 56.100 0.112 0.000 0.963 301 R CB 1.534 31.876 30.300 0.070 0.000 1.150 301 R HN 0.427 nan 8.270 nan 0.000 0.478 302 L N 1.698 123.016 121.223 0.158 0.000 2.129 302 L HA -0.198 4.141 4.340 -0.000 0.000 0.212 302 L C 1.767 178.750 176.870 0.189 0.000 1.087 302 L CA 2.042 56.985 54.840 0.171 0.000 0.757 302 L CB -0.354 41.754 42.059 0.082 0.000 0.896 302 L HN 0.756 nan 8.230 nan 0.000 0.434 303 S N -2.461 113.316 115.700 0.128 0.000 2.603 303 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 303 S C 1.267 175.915 174.600 0.081 0.000 0.972 303 S CA 0.632 58.889 58.200 0.096 0.000 0.935 303 S CB -0.385 62.853 63.200 0.063 0.000 0.769 303 S HN 0.478 nan 8.310 nan 0.000 0.536 304 D N 0.489 120.939 120.400 0.082 0.000 2.367 304 D HA 0.148 4.787 4.640 -0.000 0.000 0.207 304 D C -0.031 176.212 176.300 -0.095 0.000 1.034 304 D CA 0.317 54.303 54.000 -0.023 0.000 0.861 304 D CB 0.115 40.858 40.800 -0.096 0.000 0.943 304 D HN 0.477 nan 8.370 nan 0.000 0.515 305 H N -0.410 118.685 119.070 0.042 0.000 2.508 305 H HA 0.391 4.947 4.556 -0.000 0.000 0.358 305 H C -0.031 175.341 175.328 0.075 0.000 1.212 305 H CA 0.249 56.324 56.048 0.044 0.000 1.356 305 H CB 1.071 30.846 29.762 0.022 0.000 1.525 305 H HN -0.329 nan 8.280 nan 0.000 0.578 306 T N 2.121 116.802 114.554 0.212 0.000 2.864 306 T HA 0.323 4.673 4.350 -0.000 0.000 0.299 306 T C -0.774 174.052 174.700 0.210 0.000 1.011 306 T CA -0.718 61.517 62.100 0.224 0.000 0.975 306 T CB 0.415 69.403 68.868 0.198 0.000 0.962 306 T HN 0.224 nan 8.240 nan 0.000 0.448 307 V N 4.608 124.667 119.914 0.241 0.000 2.439 307 V HA 0.566 4.686 4.120 -0.000 0.000 0.282 307 V C -0.270 175.979 176.094 0.258 0.000 1.039 307 V CA -0.884 61.503 62.300 0.144 0.000 0.913 307 V CB 1.346 33.236 31.823 0.111 0.000 0.983 307 V HN 0.673 nan 8.190 nan 0.000 0.460 308 L N 5.756 127.032 121.223 0.088 0.000 2.325 308 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 308 L C -1.117 175.788 176.870 0.058 0.000 1.004 308 L CA -0.024 54.921 54.840 0.175 0.000 0.823 308 L CB 1.176 43.270 42.059 0.059 0.000 1.236 308 L HN 0.422 nan 8.230 nan 0.000 0.415 309 F N 3.318 123.324 119.950 0.093 0.000 2.420 309 F HA 0.459 4.986 4.527 -0.000 0.000 0.342 309 F C 0.623 176.490 175.800 0.110 0.000 1.113 309 F CA -0.298 57.754 58.000 0.088 0.000 1.059 309 F CB 1.318 40.333 39.000 0.025 0.000 1.128 309 F HN 0.432 nan 8.300 nan 0.000 0.475 310 Q N 2.959 122.943 119.800 0.306 0.000 2.441 310 Q HA 0.507 4.847 4.340 -0.000 0.000 0.234 310 Q C -0.081 176.051 176.000 0.220 0.000 1.078 310 Q CA -0.148 55.813 55.803 0.263 0.000 0.907 310 Q CB 0.775 29.723 28.738 0.350 0.000 1.269 310 Q HN 0.992 nan 8.270 nan 0.000 0.502 311 G N 1.480 110.388 108.800 0.180 0.000 2.428 311 G HA2 0.151 4.111 3.960 -0.000 0.000 0.681 311 G HA3 0.151 4.111 3.960 -0.000 0.000 0.681 311 G C -0.989 173.974 174.900 0.104 0.000 1.340 311 G CA -0.375 44.805 45.100 0.133 0.000 0.915 311 G HN 0.539 nan 8.290 nan 0.000 0.645 312 A N 0.264 123.113 122.820 0.049 0.000 2.843 312 A HA 0.826 5.146 4.320 -0.000 0.000 0.248 312 A C 0.904 178.488 177.584 0.000 0.000 0.904 312 A CA 1.046 53.068 52.037 -0.025 0.000 1.091 312 A CB -0.037 18.939 19.000 -0.040 0.000 1.208 312 A HN 2.208 nan 8.150 nan 0.000 0.476 313 G N -0.612 108.221 108.800 0.055 0.000 3.019 313 G HA2 0.422 4.382 3.960 -0.000 0.000 0.152 313 G HA3 0.422 4.382 3.960 -0.000 0.000 0.152 313 G C 0.592 175.617 174.900 0.209 0.000 1.320 313 G CA 0.182 45.358 45.100 0.127 0.000 1.013 313 G HN 0.275 nan 8.290 nan 0.000 0.593 314 E N -0.154 120.162 120.200 0.194 0.000 2.033 314 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 314 E C 2.771 179.407 176.600 0.060 0.000 1.011 314 E CA 1.468 57.902 56.400 0.056 0.000 0.815 314 E CB -0.240 29.407 29.700 -0.089 0.000 0.755 314 E HN 0.363 nan 8.360 nan 0.000 0.451 315 A N 1.330 124.194 122.820 0.073 0.000 1.898 315 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 315 A C 2.385 180.037 177.584 0.113 0.000 1.181 315 A CA 1.618 53.713 52.037 0.098 0.000 0.620 315 A CB -0.680 18.394 19.000 0.123 0.000 0.819 315 A HN 0.295 nan 8.150 nan 0.000 0.442 316 A N -0.017 122.854 122.820 0.086 0.000 1.851 316 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 316 A C 2.196 179.557 177.584 -0.372 0.000 1.195 316 A CA 1.625 53.605 52.037 -0.095 0.000 0.622 316 A CB -0.806 18.125 19.000 -0.114 0.000 0.831 316 A HN 0.462 nan 8.150 nan 0.000 0.444 317 L N -0.751 120.357 121.223 -0.192 0.000 2.042 317 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 317 L C 2.844 179.687 176.870 -0.046 0.000 1.076 317 L CA 1.192 55.933 54.840 -0.164 0.000 0.749 317 L CB -0.845 41.236 42.059 0.036 0.000 0.893 317 L HN 0.539 nan 8.230 nan 0.000 0.432 318 G N 0.080 108.912 108.800 0.053 0.000 2.418 318 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 318 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 318 G C 1.581 176.500 174.900 0.032 0.000 1.158 318 G CA 0.611 45.738 45.100 0.044 0.000 0.771 318 G HN 0.268 nan 8.290 nan 0.000 0.545 319 I N 1.292 121.898 120.570 0.059 0.000 2.202 319 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 319 I C 3.329 179.523 176.117 0.128 0.000 1.091 319 I CA 0.906 62.303 61.300 0.162 0.000 1.368 319 I CB -0.294 37.939 38.000 0.389 0.000 1.058 319 I HN 0.242 nan 8.210 nan 0.000 0.410 320 A N 1.000 123.744 122.820 -0.127 0.000 1.892 320 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 320 A C 2.194 179.822 177.584 0.073 0.000 1.188 320 A CA 2.270 54.187 52.037 -0.200 0.000 0.631 320 A CB -0.988 17.473 19.000 -0.898 0.000 0.822 320 A HN 0.519 nan 8.150 nan 0.000 0.447 321 N N 0.062 118.798 118.700 0.061 0.000 2.043 321 N HA -0.137 4.603 4.740 -0.000 0.000 0.193 321 N C 1.825 177.398 175.510 0.104 0.000 1.037 321 N CA 1.690 54.807 53.050 0.111 0.000 0.851 321 N CB -0.315 38.213 38.487 0.069 0.000 1.027 321 N HN 0.510 nan 8.380 nan 0.000 0.422 322 L N 0.986 122.267 121.223 0.096 0.000 2.131 322 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 322 L C 2.337 179.279 176.870 0.119 0.000 1.092 322 L CA 0.743 55.647 54.840 0.106 0.000 0.759 322 L CB -0.244 41.881 42.059 0.110 0.000 0.903 322 L HN 0.241 nan 8.230 nan 0.000 0.435 323 I N -0.831 119.825 120.570 0.143 0.000 2.179 323 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 323 I C 1.489 177.685 176.117 0.131 0.000 1.088 323 I CA 0.515 61.903 61.300 0.147 0.000 1.357 323 I CB -0.311 37.806 38.000 0.195 0.000 1.051 323 I HN -0.032 nan 8.210 nan 0.000 0.409 329 K N 1.873 122.297 120.400 0.040 0.000 2.283 329 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 329 K C 1.290 177.910 176.600 0.034 0.000 1.048 329 K CA 1.227 57.536 56.287 0.037 0.000 0.948 329 K CB 0.233 32.758 32.500 0.040 0.000 0.742 329 K HN 0.131 nan 8.250 nan 0.000 0.458 330 E N -1.308 118.914 120.200 0.038 0.000 2.481 330 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 330 E C 0.709 177.328 176.600 0.031 0.000 1.047 330 E CA 0.510 56.931 56.400 0.036 0.000 0.867 330 E CB 0.412 30.138 29.700 0.044 0.000 0.858 330 E HN 0.615 nan 8.360 nan 0.000 0.513 331 G N 0.426 109.243 108.800 0.028 0.000 2.284 331 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.201 331 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.201 331 G C 0.371 175.283 174.900 0.020 0.000 0.998 331 G CA -0.034 45.080 45.100 0.022 0.000 0.651 331 G HN 0.138 nan 8.290 nan 0.000 0.489 332 V N 2.647 122.575 119.914 0.025 0.000 2.963 332 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 332 V C 1.379 177.482 176.094 0.016 0.000 1.077 332 V CA 0.510 62.823 62.300 0.021 0.000 1.124 332 V CB 1.536 33.376 31.823 0.029 0.000 0.987 332 V HN 1.024 nan 8.190 nan 0.000 0.487 333 S N 3.807 119.512 115.700 0.007 0.000 2.601 333 S HA 0.261 4.731 4.470 -0.000 0.000 0.271 333 S C 1.000 175.599 174.600 -0.003 0.000 1.305 333 S CA -0.370 57.831 58.200 0.001 0.000 1.022 333 S CB 1.016 64.212 63.200 -0.006 0.000 0.940 333 S HN 0.722 nan 8.310 nan 0.000 0.525 334 K N 0.971 121.367 120.400 -0.005 0.000 2.074 334 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 334 K C 2.111 178.691 176.600 -0.033 0.000 1.048 334 K CA 2.012 58.292 56.287 -0.012 0.000 0.926 334 K CB -0.323 32.170 32.500 -0.012 0.000 0.713 334 K HN 0.877 nan 8.250 nan 0.000 0.444 335 E N 0.455 120.632 120.200 -0.039 0.000 2.051 335 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 335 E C 1.650 178.209 176.600 -0.068 0.000 0.991 335 E CA 1.567 57.931 56.400 -0.061 0.000 0.799 335 E CB 0.055 29.722 29.700 -0.055 0.000 0.748 335 E HN 0.407 nan 8.360 nan 0.000 0.449 336 E N 0.486 120.659 120.200 -0.044 0.000 2.038 336 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 336 E C 2.145 178.726 176.600 -0.031 0.000 1.000 336 E CA 1.065 57.443 56.400 -0.038 0.000 0.803 336 E CB -0.254 29.437 29.700 -0.015 0.000 0.750 336 E HN 0.383 nan 8.360 nan 0.000 0.448 337 A N 1.604 124.420 122.820 -0.007 0.000 1.873 337 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 337 A C 2.261 179.861 177.584 0.027 0.000 1.193 337 A CA 1.604 53.657 52.037 0.027 0.000 0.629 337 A CB -0.922 18.102 19.000 0.041 0.000 0.826 337 A HN 0.192 nan 8.150 nan 0.000 0.447 338 I N -0.555 119.997 120.570 -0.031 0.000 2.315 338 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 338 I C 2.248 178.322 176.117 -0.071 0.000 1.125 338 I CA 1.734 62.981 61.300 -0.088 0.000 1.392 338 I CB -0.343 37.510 38.000 -0.244 0.000 1.065 338 I HN 0.341 nan 8.210 nan 0.000 0.424 339 K N 0.496 120.786 120.400 -0.184 0.000 2.442 339 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 339 K C 1.736 178.159 176.600 -0.296 0.000 1.042 339 K CA 0.690 56.717 56.287 -0.433 0.000 0.958 339 K CB -0.046 32.260 32.500 -0.324 0.000 0.766 339 K HN 0.326 nan 8.250 nan 0.000 0.474 340 R N 0.329 120.807 120.500 -0.037 0.000 2.334 340 R HA 0.220 4.560 4.340 -0.000 0.000 0.220 340 R C -0.011 176.427 176.300 0.230 0.000 0.917 340 R CA 0.133 56.299 56.100 0.110 0.000 1.073 340 R CB 0.300 30.679 30.300 0.132 0.000 1.056 340 R HN 0.064 nan 8.270 nan 0.000 0.506 341 I N 0.452 121.159 120.570 0.229 0.000 2.436 341 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 341 I C -0.810 175.476 176.117 0.282 0.000 1.010 341 I CA -0.764 60.761 61.300 0.375 0.000 1.098 341 I CB 1.251 39.526 38.000 0.459 0.000 1.266 341 I HN -0.088 nan 8.210 nan 0.000 0.434 345 D N 2.363 122.798 120.400 0.059 0.000 2.627 345 D HA 0.428 5.068 4.640 -0.000 0.000 0.259 345 D C 1.508 177.836 176.300 0.047 0.000 1.164 345 D CA 0.126 54.156 54.000 0.049 0.000 1.087 345 D CB 0.885 41.703 40.800 0.031 0.000 1.217 345 D HN 0.557 nan 8.370 nan 0.000 0.630 346 S N -1.170 114.554 115.700 0.039 0.000 2.465 346 S HA -0.177 4.292 4.470 -0.000 0.000 0.241 346 S C 1.152 175.772 174.600 0.032 0.000 1.000 346 S CA 0.834 59.055 58.200 0.035 0.000 0.964 346 S CB -0.506 62.711 63.200 0.028 0.000 0.763 346 S HN 0.478 nan 8.310 nan 0.000 0.512 347 K N 0.859 121.278 120.400 0.031 0.000 2.358 347 K HA 0.408 4.727 4.320 -0.000 0.000 0.197 347 K C 0.909 177.531 176.600 0.036 0.000 1.025 347 K CA 0.320 56.625 56.287 0.029 0.000 1.104 347 K CB 0.633 33.147 32.500 0.024 0.000 0.855 347 K HN 0.543 nan 8.250 nan 0.000 0.531 348 G N 1.244 110.069 108.800 0.042 0.000 2.343 348 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.562 348 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.562 348 G C -1.568 173.364 174.900 0.052 0.000 1.269 348 G CA -1.057 44.071 45.100 0.047 0.000 1.011 348 G HN 0.030 nan 8.290 nan 0.000 0.498 349 L N 0.436 121.691 121.223 0.052 0.000 2.514 349 L HA 0.468 4.808 4.340 -0.000 0.000 0.280 349 L C 0.873 177.786 176.870 0.071 0.000 1.223 349 L CA 0.165 55.040 54.840 0.059 0.000 0.864 349 L CB 0.157 42.227 42.059 0.020 0.000 1.118 349 L HN 0.425 nan 8.230 nan 0.000 0.494 350 I N 6.368 126.984 120.570 0.076 0.000 2.308 350 I HA 0.221 4.390 4.170 -0.000 0.000 0.293 350 I C -0.215 175.933 176.117 0.052 0.000 1.078 350 I CA -0.430 60.898 61.300 0.047 0.000 1.292 350 I CB 0.363 38.371 38.000 0.013 0.000 1.423 350 I HN 0.478 nan 8.210 nan 0.000 0.493 351 V N 2.936 122.893 119.914 0.072 0.000 2.864 351 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 351 V C -0.054 176.079 176.094 0.065 0.000 1.073 351 V CA -1.299 61.067 62.300 0.109 0.000 0.956 351 V CB 1.766 33.709 31.823 0.200 0.000 1.023 351 V HN 0.658 nan 8.190 nan 0.000 0.435 352 K N 1.623 122.064 120.400 0.068 0.000 2.524 352 K HA 0.373 4.693 4.320 -0.000 0.000 0.279 352 K C 1.266 177.889 176.600 0.038 0.000 0.993 352 K CA 1.418 57.727 56.287 0.037 0.000 1.030 352 K CB 0.037 32.563 32.500 0.044 0.000 0.891 352 K HN 1.934 nan 8.250 nan 0.000 0.488 353 G N 2.671 111.480 108.800 0.015 0.000 2.184 353 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 353 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 353 G C 0.356 175.267 174.900 0.019 0.000 0.975 353 G CA 0.563 45.672 45.100 0.014 0.000 0.642 353 G HN 0.700 nan 8.290 nan 0.000 0.536 357 S N -1.269 114.431 115.700 -0.000 0.000 3.572 357 S HA -0.146 4.324 4.470 -0.000 0.000 0.394 357 S C -0.495 174.102 174.600 -0.006 0.000 0.923 357 S CA 1.193 59.391 58.200 -0.003 0.000 1.291 357 S CB -1.629 61.572 63.200 0.002 0.000 0.914 357 S HN 1.256 nan 8.310 nan 0.000 0.545 358 L N 0.944 122.159 121.223 -0.013 0.000 2.354 358 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 358 L C 0.646 177.497 176.870 -0.031 0.000 1.005 358 L CA 0.090 54.919 54.840 -0.019 0.000 0.819 358 L CB 2.040 44.089 42.059 -0.017 0.000 1.311 358 L HN 0.283 nan 8.230 nan 0.000 0.423 359 T N 3.108 117.638 114.554 -0.040 0.000 2.929 359 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 359 T C -1.891 172.773 174.700 -0.059 0.000 1.014 359 T CA -1.083 60.981 62.100 -0.060 0.000 1.051 359 T CB 1.748 70.563 68.868 -0.087 0.000 1.028 359 T HN 0.388 nan 8.240 nan 0.000 0.485 360 P HA -0.105 nan 4.420 nan 0.000 0.217 360 P C 1.039 178.338 177.300 -0.001 0.000 1.148 360 P CA 1.074 64.142 63.100 -0.053 0.000 0.828 360 P CB 0.284 31.944 31.700 -0.068 0.000 0.783 361 E N -0.458 119.706 120.200 -0.060 0.000 2.072 361 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 361 E C 1.894 178.526 176.600 0.054 0.000 0.985 361 E CA 1.210 57.578 56.400 -0.054 0.000 0.801 361 E CB -0.445 29.074 29.700 -0.301 0.000 0.750 361 E HN 0.242 nan 8.360 nan 0.000 0.452 362 K N 0.305 120.703 120.400 -0.003 0.000 2.057 362 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 362 K C 2.172 178.814 176.600 0.070 0.000 1.050 362 K CA 1.299 57.606 56.287 0.033 0.000 0.935 362 K CB -0.067 32.422 32.500 -0.017 0.000 0.715 362 K HN 0.012 nan 8.250 nan 0.000 0.439 363 E N 0.768 120.975 120.200 0.012 0.000 2.187 363 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 363 E C 1.800 178.361 176.600 -0.065 0.000 1.004 363 E CA 1.372 57.748 56.400 -0.039 0.000 0.813 363 E CB -0.106 29.547 29.700 -0.078 0.000 0.736 363 E HN 0.314 nan 8.360 nan 0.000 0.468 364 H N -1.481 117.544 119.070 -0.075 0.000 2.426 364 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 364 H C 0.697 175.790 175.328 -0.392 0.000 1.107 364 H CA 1.616 57.538 56.048 -0.210 0.000 1.298 364 H CB 0.006 29.647 29.762 -0.201 0.000 1.377 364 H HN 0.296 nan 8.280 nan 0.000 0.519 365 F N -0.472 119.423 119.950 -0.091 0.000 2.654 365 F HA 0.349 4.876 4.527 -0.000 0.000 0.303 365 F C 0.999 176.385 175.800 -0.691 0.000 1.099 365 F CA -0.185 57.627 58.000 -0.314 0.000 1.270 365 F CB 0.362 39.198 39.000 -0.273 0.000 1.024 365 F HN -0.047 nan 8.300 nan 0.000 0.548 366 A N 0.720 123.391 122.820 -0.249 0.000 2.396 366 A HA 0.378 4.697 4.320 -0.000 0.000 0.279 366 A C -0.336 177.131 177.584 -0.195 0.000 1.165 366 A CA -0.044 51.859 52.037 -0.222 0.000 0.824 366 A CB -0.344 18.611 19.000 -0.076 0.000 1.100 366 A HN 0.241 nan 8.150 nan 0.000 0.516 367 H N 1.235 120.252 119.070 -0.088 0.000 2.567 367 H HA 0.327 4.882 4.556 -0.000 0.000 0.345 367 H C -0.168 175.204 175.328 0.074 0.000 1.169 367 H CA -1.015 54.960 56.048 -0.122 0.000 1.227 367 H CB 0.754 30.238 29.762 -0.464 0.000 1.607 367 H HN 0.603 nan 8.280 nan 0.000 0.534 368 E N 2.139 122.468 120.200 0.214 0.000 2.415 368 E HA 0.053 4.403 4.350 -0.000 0.000 0.260 368 E C 0.037 176.842 176.600 0.341 0.000 1.016 368 E CA 0.879 57.396 56.400 0.195 0.000 0.924 368 E CB 0.027 29.797 29.700 0.118 0.000 0.961 368 E HN 0.537 nan 8.360 nan 0.000 0.459 369 H N 0.657 119.835 119.070 0.179 0.000 2.984 369 H HA 0.030 4.586 4.556 -0.000 0.000 0.298 369 H C -0.454 174.947 175.328 0.122 0.000 1.378 369 H CA -0.625 55.538 56.048 0.193 0.000 1.241 369 H CB 0.712 30.684 29.762 0.350 0.000 1.894 369 H HN 0.665 nan 8.280 nan 0.000 0.511 376 N N 2.855 121.574 118.700 0.032 0.000 2.431 376 N HA -0.010 4.730 4.740 -0.000 0.000 0.265 376 N C 0.819 176.347 175.510 0.030 0.000 1.184 376 N CA 0.126 53.194 53.050 0.030 0.000 0.943 376 N CB 1.156 39.657 38.487 0.024 0.000 1.080 376 N HN 0.097 nan 8.380 nan 0.000 0.477 377 L N 4.721 125.968 121.223 0.041 0.000 2.042 377 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 377 L C 2.162 179.047 176.870 0.026 0.000 1.076 377 L CA 1.742 56.609 54.840 0.045 0.000 0.749 377 L CB -0.398 41.710 42.059 0.081 0.000 0.893 377 L HN 0.657 nan 8.230 nan 0.000 0.432 378 E N -0.401 119.814 120.200 0.026 0.000 2.038 378 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 378 E C 1.755 178.366 176.600 0.018 0.000 1.000 378 E CA 1.671 58.081 56.400 0.017 0.000 0.803 378 E CB -0.101 29.607 29.700 0.013 0.000 0.750 378 E HN 0.607 nan 8.360 nan 0.000 0.448 379 D N 0.388 120.797 120.400 0.014 0.000 2.178 379 D HA -0.146 4.493 4.640 -0.000 0.000 0.201 379 D C 2.076 178.369 176.300 -0.013 0.000 0.980 379 D CA 0.723 54.729 54.000 0.009 0.000 0.842 379 D CB -0.259 40.549 40.800 0.013 0.000 0.948 379 D HN 0.288 nan 8.370 nan 0.000 0.472 380 I N 0.642 121.198 120.570 -0.023 0.000 2.226 380 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 380 I C 2.458 178.510 176.117 -0.108 0.000 1.100 380 I CA 0.588 61.842 61.300 -0.078 0.000 1.374 380 I CB -0.167 37.798 38.000 -0.059 0.000 1.057 380 I HN -0.116 nan 8.210 nan 0.000 0.413 381 V N 0.988 120.876 119.914 -0.044 0.000 2.295 381 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 381 V C 2.406 178.522 176.094 0.037 0.000 1.049 381 V CA 1.872 64.172 62.300 -0.001 0.000 1.024 381 V CB -0.678 31.169 31.823 0.039 0.000 0.648 381 V HN 0.382 nan 8.190 nan 0.000 0.447 382 K N -0.291 120.152 120.400 0.070 0.000 2.147 382 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 382 K C 2.038 178.522 176.600 -0.192 0.000 1.049 382 K CA 1.566 57.884 56.287 0.051 0.000 0.936 382 K CB -0.270 32.286 32.500 0.093 0.000 0.722 382 K HN 0.534 nan 8.250 nan 0.000 0.446 383 D N 0.937 121.245 120.400 -0.154 0.000 2.110 383 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 383 D C 1.782 177.915 176.300 -0.278 0.000 0.975 383 D CA 0.917 54.815 54.000 -0.170 0.000 0.839 383 D CB 0.262 41.018 40.800 -0.073 0.000 0.996 383 D HN -0.016 nan 8.370 nan 0.000 0.464 384 I N 0.906 121.253 120.570 -0.371 0.000 2.439 384 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 384 I C 0.747 176.635 176.117 -0.380 0.000 1.139 384 I CA 0.568 61.562 61.300 -0.509 0.000 1.438 384 I CB -0.759 36.824 38.000 -0.696 0.000 1.085 384 I HN 0.140 nan 8.210 nan 0.000 0.427 385 K N 0.833 120.985 120.400 -0.412 0.000 3.451 385 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 385 K C -2.189 174.324 176.600 -0.145 0.000 0.944 385 K CA -0.135 55.834 56.287 -0.530 0.000 0.734 385 K CB -1.482 30.546 32.500 -0.788 0.000 1.437 385 K HN 0.354 nan 8.250 nan 0.000 0.454 386 P HA -0.009 nan 4.420 nan 0.000 0.274 386 P C 0.763 178.113 177.300 0.084 0.000 1.237 386 P CA 0.039 63.155 63.100 0.027 0.000 0.793 386 P CB 1.014 32.717 31.700 0.005 0.000 0.977 387 T N -2.407 112.202 114.554 0.091 0.000 3.037 387 T HA 0.187 4.537 4.350 -0.000 0.000 0.251 387 T C 0.591 175.352 174.700 0.101 0.000 1.079 387 T CA 0.147 62.321 62.100 0.123 0.000 1.067 387 T CB -0.098 68.864 68.868 0.157 0.000 0.948 387 T HN 0.196 nan 8.240 nan 0.000 0.496 388 V N 1.700 121.622 119.914 0.013 0.000 2.623 388 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 388 V C -0.961 175.012 176.094 -0.202 0.000 1.054 388 V CA -1.002 61.208 62.300 -0.149 0.000 0.882 388 V CB 2.298 33.967 31.823 -0.256 0.000 1.002 388 V HN 0.386 nan 8.190 nan 0.000 0.424 389 L N 6.115 127.197 121.223 -0.233 0.000 2.294 389 L HA 0.621 4.961 4.340 -0.000 0.000 0.283 389 L C -1.013 175.779 176.870 -0.130 0.000 1.015 389 L CA -0.408 54.288 54.840 -0.239 0.000 0.831 389 L CB 1.261 43.079 42.059 -0.401 0.000 1.217 389 L HN 0.584 nan 8.230 nan 0.000 0.420 390 I N 4.109 124.573 120.570 -0.176 0.000 2.355 390 I HA 0.323 4.492 4.170 -0.000 0.000 0.288 390 I C 0.630 176.870 176.117 0.205 0.000 0.999 390 I CA -0.412 60.849 61.300 -0.066 0.000 1.163 390 I CB 1.735 39.403 38.000 -0.554 0.000 1.316 390 I HN 0.579 nan 8.210 nan 0.000 0.454 391 G N 5.455 114.468 108.800 0.355 0.000 2.347 391 G HA2 0.500 4.460 3.960 -0.000 0.000 0.314 391 G HA3 0.500 4.460 3.960 -0.000 0.000 0.314 391 G C -0.035 174.924 174.900 0.098 0.000 1.126 391 G CA -0.277 44.935 45.100 0.186 0.000 0.929 391 G HN 0.552 nan 8.290 nan 0.000 0.441 392 V N 0.034 120.029 119.914 0.134 0.000 2.793 392 V HA 0.668 4.788 4.120 -0.000 0.000 0.361 392 V C 0.582 176.735 176.094 0.098 0.000 1.298 392 V CA 0.023 62.394 62.300 0.119 0.000 1.343 392 V CB 0.348 32.280 31.823 0.181 0.000 1.410 392 V HN 0.876 nan 8.190 nan 0.000 0.656 393 A N 0.616 123.473 122.820 0.062 0.000 2.545 393 A HA 0.832 5.152 4.320 -0.000 0.000 0.263 393 A C 1.601 179.201 177.584 0.027 0.000 1.202 393 A CA 0.452 52.523 52.037 0.056 0.000 0.959 393 A CB 0.293 19.335 19.000 0.070 0.000 1.124 393 A HN 2.183 nan 8.150 nan 0.000 0.543 394 A N -0.163 122.662 122.820 0.009 0.000 2.822 394 A HA -0.156 4.164 4.320 -0.000 0.000 0.287 394 A C 0.033 177.614 177.584 -0.006 0.000 1.479 394 A CA 1.036 53.073 52.037 -0.002 0.000 0.779 394 A CB -2.247 16.757 19.000 0.007 0.000 1.022 394 A HN 0.501 nan 8.150 nan 0.000 0.532 395 I N 0.724 121.283 120.570 -0.018 0.000 2.291 395 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 395 I C 1.812 177.912 176.117 -0.028 0.000 1.050 395 I CA 0.598 61.891 61.300 -0.011 0.000 1.245 395 I CB -0.273 37.731 38.000 0.007 0.000 1.405 395 I HN 0.527 nan 8.210 nan 0.000 0.478 396 G N 6.105 114.901 108.800 -0.007 0.000 3.809 396 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.276 396 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.276 396 G C 0.909 175.804 174.900 -0.009 0.000 0.867 396 G CA 0.846 45.947 45.100 0.001 0.000 0.724 396 G HN 0.794 nan 8.290 nan 0.000 1.380 397 G N -0.503 108.302 108.800 0.009 0.000 4.294 397 G HA2 0.583 4.543 3.960 -0.000 0.000 0.301 397 G HA3 0.583 4.543 3.960 -0.000 0.000 0.301 397 G C 1.138 176.062 174.900 0.041 0.000 1.321 397 G CA 0.943 46.053 45.100 0.017 0.000 1.190 397 G HN 1.000 nan 8.290 nan 0.000 0.600 398 A N 0.892 123.718 122.820 0.011 0.000 1.958 398 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 398 A C 0.955 178.741 177.584 0.337 0.000 1.178 398 A CA 0.757 52.863 52.037 0.115 0.000 0.642 398 A CB -0.376 18.667 19.000 0.071 0.000 0.816 398 A HN 0.343 nan 8.150 nan 0.000 0.453 399 F N 2.284 122.263 119.950 0.048 0.000 2.652 399 F HA 0.217 4.744 4.527 -0.000 0.000 0.352 399 F C 1.478 177.290 175.800 0.021 0.000 1.259 399 F CA -0.549 57.475 58.000 0.040 0.000 1.249 399 F CB -1.564 37.475 39.000 0.065 0.000 1.628 399 F HN 0.206 nan 8.300 nan 0.000 0.654 400 T N -2.163 112.494 114.554 0.171 0.000 2.734 400 T HA -0.041 4.309 4.350 -0.000 0.000 0.314 400 T C 1.420 176.092 174.700 -0.047 0.000 1.057 400 T CA -0.296 61.832 62.100 0.047 0.000 1.047 400 T CB 0.926 69.796 68.868 0.002 0.000 0.991 400 T HN 0.597 nan 8.240 nan 0.000 0.540 401 Q N 0.194 119.854 119.800 -0.233 0.000 2.096 401 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 401 Q C 2.229 178.008 176.000 -0.369 0.000 0.982 401 Q CA 1.922 57.337 55.803 -0.646 0.000 0.850 401 Q CB -0.226 27.867 28.738 -1.075 0.000 0.901 401 Q HN 0.804 nan 8.270 nan 0.000 0.422 402 Q N 0.651 120.312 119.800 -0.232 0.000 2.002 402 Q HA -0.132 4.207 4.340 -0.000 0.000 0.204 402 Q C 2.076 177.999 176.000 -0.127 0.000 0.988 402 Q CA 1.942 57.652 55.803 -0.155 0.000 0.843 402 Q CB -0.337 28.342 28.738 -0.099 0.000 0.908 402 Q HN 0.450 nan 8.270 nan 0.000 0.420 403 I N 0.131 120.647 120.570 -0.091 0.000 2.151 403 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 403 I C 2.058 178.093 176.117 -0.136 0.000 1.080 403 I CA 1.220 62.463 61.300 -0.096 0.000 1.339 403 I CB -0.391 37.568 38.000 -0.069 0.000 1.039 403 I HN 0.203 nan 8.210 nan 0.000 0.409 404 L N -0.073 121.095 121.223 -0.092 0.000 2.083 404 L HA -0.235 4.104 4.340 -0.000 0.000 0.209 404 L C 2.626 179.440 176.870 -0.094 0.000 1.083 404 L CA 1.399 56.203 54.840 -0.060 0.000 0.752 404 L CB -0.578 41.520 42.059 0.064 0.000 0.899 404 L HN 0.328 nan 8.230 nan 0.000 0.433 405 Q N -0.379 119.349 119.800 -0.120 0.000 2.119 405 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 405 Q C 0.412 176.261 176.000 -0.253 0.000 0.972 405 Q CA 0.534 56.254 55.803 -0.139 0.000 0.847 405 Q CB 0.001 28.659 28.738 -0.133 0.000 0.903 405 Q HN 0.464 nan 8.270 nan 0.000 0.433 409 A N -0.145 122.471 122.820 -0.341 0.000 1.901 409 A HA 0.439 4.759 4.320 -0.000 0.000 0.210 409 A C 1.421 178.919 177.584 -0.143 0.000 1.208 409 A CA 1.510 53.381 52.037 -0.277 0.000 0.644 409 A CB -0.591 18.191 19.000 -0.364 0.000 0.863 409 A HN 0.675 nan 8.150 nan 0.000 0.454 410 F N 0.771 120.708 119.950 -0.021 0.000 2.743 410 F HA 0.259 4.786 4.527 -0.000 0.000 0.297 410 F C 0.332 176.121 175.800 -0.019 0.000 1.131 410 F CA -0.510 57.476 58.000 -0.023 0.000 1.426 410 F CB -0.409 38.571 39.000 -0.033 0.000 1.116 410 F HN 0.028 nan 8.300 nan 0.000 0.583 411 N N 0.787 119.541 118.700 0.089 0.000 2.258 411 N HA 0.188 4.928 4.740 -0.000 0.000 0.299 411 N C 0.464 175.991 175.510 0.029 0.000 1.047 411 N CA -0.455 52.633 53.050 0.065 0.000 0.814 411 N CB 2.272 40.797 38.487 0.065 0.000 1.413 411 N HN 0.015 nan 8.380 nan 0.000 0.478 412 K N 0.843 121.263 120.400 0.033 0.000 2.025 412 K HA 0.036 4.356 4.320 -0.000 0.000 0.207 412 K C 0.043 176.663 176.600 0.035 0.000 1.049 412 K CA 0.996 57.300 56.287 0.027 0.000 0.933 412 K CB 0.217 32.733 32.500 0.026 0.000 0.714 412 K HN 0.233 nan 8.250 nan 0.000 0.438 413 R N 1.102 121.632 120.500 0.050 0.000 2.547 413 R HA 0.265 4.605 4.340 -0.000 0.000 0.280 413 R C -2.714 173.636 176.300 0.082 0.000 1.630 413 R CA -2.061 54.080 56.100 0.069 0.000 1.470 413 R CB 0.892 31.239 30.300 0.078 0.000 1.178 413 R HN 0.163 nan 8.270 nan 0.000 0.591 414 P HA 0.204 nan 4.420 nan 0.000 0.271 414 P C -0.072 177.276 177.300 0.080 0.000 1.218 414 P CA -0.178 62.958 63.100 0.060 0.000 0.780 414 P CB 1.286 32.997 31.700 0.019 0.000 0.901 415 I N 3.434 124.028 120.570 0.041 0.000 2.321 415 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 415 I C 0.195 176.310 176.117 -0.003 0.000 0.998 415 I CA -0.707 60.602 61.300 0.016 0.000 1.227 415 I CB 0.928 38.834 38.000 -0.156 0.000 1.368 415 I HN 0.091 nan 8.210 nan 0.000 0.466 416 I N 7.073 127.779 120.570 0.226 0.000 2.418 416 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 416 I C -0.813 175.700 176.117 0.660 0.000 1.008 416 I CA -0.497 61.017 61.300 0.357 0.000 1.104 416 I CB 1.355 39.608 38.000 0.422 0.000 1.264 416 I HN 0.283 nan 8.210 nan 0.000 0.438 417 F N 4.611 124.658 119.950 0.162 0.000 2.434 417 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 417 F C 0.589 176.447 175.800 0.097 0.000 1.115 417 F CA -1.640 56.370 58.000 0.018 0.000 1.010 417 F CB 1.778 40.775 39.000 -0.005 0.000 1.234 417 F HN 0.499 nan 8.300 nan 0.000 0.439 418 A N 5.429 128.298 122.820 0.082 0.000 2.880 418 A HA 0.481 4.801 4.320 -0.000 0.000 0.328 418 A C 0.815 178.386 177.584 -0.021 0.000 1.440 418 A CA -0.219 51.839 52.037 0.035 0.000 1.068 418 A CB -0.395 18.708 19.000 0.171 0.000 1.163 418 A HN 0.838 nan 8.150 nan 0.000 0.510 419 L N 0.648 121.879 121.223 0.012 0.000 2.492 419 L HA 0.014 4.353 4.340 -0.000 0.000 0.223 419 L C 0.939 177.814 176.870 0.008 0.000 1.132 419 L CA 0.201 55.044 54.840 0.005 0.000 0.850 419 L CB -0.245 41.853 42.059 0.064 0.000 0.966 419 L HN 0.497 nan 8.230 nan 0.000 0.454 420 S N 0.920 116.620 115.700 -0.000 0.000 2.562 420 S HA 0.160 4.630 4.470 -0.000 0.000 0.281 420 S C 0.123 174.718 174.600 -0.008 0.000 1.333 420 S CA -0.277 57.922 58.200 -0.001 0.000 1.052 420 S CB 0.426 63.617 63.200 -0.015 0.000 0.884 420 S HN 0.261 nan 8.310 nan 0.000 0.506 421 N N 2.620 121.309 118.700 -0.018 0.000 2.328 421 N HA 0.529 5.269 4.740 -0.000 0.000 0.299 421 N C -2.596 172.889 175.510 -0.042 0.000 1.179 421 N CA -1.510 51.514 53.050 -0.043 0.000 0.793 421 N CB 1.675 40.117 38.487 -0.074 0.000 1.366 421 N HN 0.287 nan 8.380 nan 0.000 0.493 422 P HA 0.169 nan 4.420 nan 0.000 0.323 422 P C 0.543 177.811 177.300 -0.053 0.000 1.309 422 P CA 0.028 63.087 63.100 -0.068 0.000 0.739 422 P CB 0.336 31.995 31.700 -0.068 0.000 1.454 423 T N -0.214 114.291 114.554 -0.082 0.000 2.699 423 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 423 T C 1.949 176.664 174.700 0.025 0.000 1.036 423 T CA 2.594 64.644 62.100 -0.084 0.000 1.147 423 T CB -1.201 67.567 68.868 -0.166 0.000 0.862 423 T HN 0.626 nan 8.240 nan 0.000 0.446 424 S N 0.912 116.620 115.700 0.014 0.000 2.419 424 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 424 S C 1.725 176.346 174.600 0.034 0.000 1.019 424 S CA 0.930 59.150 58.200 0.034 0.000 0.982 424 S CB -0.218 62.993 63.200 0.019 0.000 0.789 424 S HN 0.226 nan 8.310 nan 0.000 0.490 425 K N 1.742 122.154 120.400 0.020 0.000 2.374 425 K HA 0.517 4.836 4.320 -0.000 0.000 0.196 425 K C 0.481 177.085 176.600 0.008 0.000 1.023 425 K CA 0.283 56.575 56.287 0.009 0.000 1.103 425 K CB -0.048 32.450 32.500 -0.004 0.000 0.848 425 K HN 0.506 nan 8.250 nan 0.000 0.528 426 A N 1.149 124.002 122.820 0.055 0.000 2.524 426 A HA 0.026 4.346 4.320 -0.000 0.000 0.250 426 A C 0.725 178.305 177.584 -0.006 0.000 1.078 426 A CA -0.071 52.016 52.037 0.083 0.000 0.761 426 A CB 0.173 19.349 19.000 0.293 0.000 1.012 426 A HN 0.227 nan 8.150 nan 0.000 0.500 427 E N 0.379 120.475 120.200 -0.174 0.000 2.219 427 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 427 E C 0.719 177.197 176.600 -0.203 0.000 0.998 427 E CA 1.770 57.906 56.400 -0.441 0.000 0.818 427 E CB -0.458 28.418 29.700 -1.374 0.000 0.741 427 E HN 1.000 nan 8.360 nan 0.000 0.477 428 C N -4.319 114.969 119.300 -0.020 0.000 3.253 428 C HA 0.522 4.982 4.460 -0.000 0.000 0.342 428 C C -0.001 174.920 174.990 -0.116 0.000 1.306 428 C CA -1.161 57.859 59.018 0.003 0.000 1.207 428 C CB 1.165 28.956 27.740 0.084 0.000 1.479 428 C HN 0.041 nan 8.230 nan 0.000 0.469 429 T N 1.239 115.562 114.554 -0.384 0.000 2.847 429 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 429 T C 1.400 175.385 174.700 -1.191 0.000 0.984 429 T CA 0.313 61.855 62.100 -0.930 0.000 0.988 429 T CB 1.365 69.853 68.868 -0.634 0.000 1.040 429 T HN 1.397 nan 8.240 nan 0.000 0.528 430 A N 0.740 122.757 122.820 -1.339 0.000 1.898 430 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 430 A C 2.228 179.290 177.584 -0.870 0.000 1.181 430 A CA 0.989 52.299 52.037 -1.212 0.000 0.620 430 A CB -0.497 18.264 19.000 -0.398 0.000 0.819 430 A HN 0.790 nan 8.150 nan 0.000 0.442 431 E N 0.242 120.132 120.200 -0.517 0.000 2.049 431 E HA -0.254 4.095 4.350 -0.000 0.000 0.198 431 E C 2.240 178.594 176.600 -0.410 0.000 1.007 431 E CA 1.819 58.035 56.400 -0.307 0.000 0.809 431 E CB -0.489 29.073 29.700 -0.230 0.000 0.749 431 E HN 0.788 nan 8.360 nan 0.000 0.450 432 Q N 0.247 119.759 119.800 -0.481 0.000 2.030 432 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 432 Q C 2.332 178.054 176.000 -0.463 0.000 0.986 432 Q CA 1.006 56.512 55.803 -0.494 0.000 0.843 432 Q CB -0.286 28.305 28.738 -0.244 0.000 0.904 432 Q HN 0.226 nan 8.270 nan 0.000 0.420 433 L N 0.357 121.242 121.223 -0.562 0.000 1.971 433 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 433 L C 2.103 178.786 176.870 -0.311 0.000 1.072 433 L CA 2.023 56.561 54.840 -0.503 0.000 0.758 433 L CB -0.952 40.481 42.059 -1.043 0.000 0.889 433 L HN 0.382 nan 8.230 nan 0.000 0.433 434 Y N 0.107 120.218 120.300 -0.315 0.000 2.207 434 Y HA -0.322 4.228 4.550 -0.000 0.000 0.287 434 Y C 2.894 178.676 175.900 -0.197 0.000 1.156 434 Y CA 1.611 59.589 58.100 -0.204 0.000 1.182 434 Y CB -0.149 38.196 38.460 -0.192 0.000 0.979 434 Y HN 0.292 nan 8.280 nan 0.000 0.521 435 K N -0.368 119.934 120.400 -0.165 0.000 2.076 435 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 435 K C 1.247 177.755 176.600 -0.153 0.000 1.051 435 K CA 1.157 57.296 56.287 -0.247 0.000 0.949 435 K CB -0.193 32.017 32.500 -0.483 0.000 0.726 435 K HN 0.224 nan 8.250 nan 0.000 0.443 436 Y N 0.472 120.743 120.300 -0.049 0.000 2.578 436 Y HA -0.012 4.538 4.550 -0.000 0.000 0.297 436 Y C 1.692 177.560 175.900 -0.053 0.000 1.176 436 Y CA 0.888 58.956 58.100 -0.054 0.000 1.315 436 Y CB -0.094 38.326 38.460 -0.067 0.000 1.031 436 Y HN 0.182 nan 8.280 nan 0.000 0.524 437 T N -3.834 110.774 114.554 0.090 0.000 3.132 437 T HA 0.176 4.526 4.350 -0.000 0.000 0.274 437 T C 0.185 174.912 174.700 0.045 0.000 1.011 437 T CA -0.200 61.931 62.100 0.051 0.000 0.899 437 T CB -0.386 68.513 68.868 0.051 0.000 1.089 437 T HN 0.318 nan 8.240 nan 0.000 0.543 438 E N 1.006 121.231 120.200 0.042 0.000 2.297 438 E HA -0.225 4.125 4.350 -0.000 0.000 0.228 438 E C 1.128 177.740 176.600 0.019 0.000 1.213 438 E CA 0.320 56.734 56.400 0.022 0.000 0.712 438 E CB -2.104 27.605 29.700 0.015 0.000 1.202 438 E HN 0.954 nan 8.360 nan 0.000 0.376 439 G N -0.006 108.816 108.800 0.037 0.000 2.196 439 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.268 439 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.268 439 G C 0.853 175.776 174.900 0.038 0.000 0.975 439 G CA 0.874 45.979 45.100 0.008 0.000 0.648 439 G HN 0.451 nan 8.290 nan 0.000 0.538 440 R N 0.417 120.957 120.500 0.067 0.000 2.254 440 R HA 0.251 4.591 4.340 -0.000 0.000 0.195 440 R C 1.730 178.098 176.300 0.113 0.000 0.957 440 R CA 0.400 56.541 56.100 0.069 0.000 1.024 440 R CB 0.291 30.616 30.300 0.042 0.000 0.952 440 R HN 0.371 nan 8.270 nan 0.000 0.484 441 G N 1.389 110.284 108.800 0.159 0.000 2.432 441 G HA2 0.331 4.291 3.960 -0.000 0.000 0.257 441 G HA3 0.331 4.291 3.960 -0.000 0.000 0.257 441 G C -0.218 174.859 174.900 0.294 0.000 1.238 441 G CA -0.491 44.720 45.100 0.185 0.000 0.838 441 G HN 0.060 nan 8.290 nan 0.000 0.547 442 I N 1.799 122.530 120.570 0.269 0.000 2.307 442 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 442 I C -0.600 175.765 176.117 0.413 0.000 1.021 442 I CA -0.450 61.042 61.300 0.320 0.000 1.224 442 I CB 0.926 39.065 38.000 0.232 0.000 1.376 442 I HN 0.287 nan 8.210 nan 0.000 0.470 443 F N 6.062 126.144 119.950 0.220 0.000 2.483 443 F HA 0.856 5.383 4.527 -0.000 0.000 0.329 443 F C -0.184 175.684 175.800 0.114 0.000 1.064 443 F CA -0.620 57.449 58.000 0.115 0.000 0.986 443 F CB 1.700 40.574 39.000 -0.211 0.000 1.218 443 F HN 0.476 nan 8.300 nan 0.000 0.484 444 A N 2.307 124.620 122.820 -0.845 0.000 2.594 444 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 444 A C -1.455 175.470 177.584 -1.098 0.000 1.061 444 A CA -0.107 51.470 52.037 -0.767 0.000 0.689 444 A CB 1.135 19.673 19.000 -0.770 0.000 1.280 444 A HN 1.224 nan 8.150 nan 0.000 0.406 445 S N -0.165 115.161 115.700 -0.624 0.000 2.607 445 S HA 0.699 5.169 4.470 -0.000 0.000 0.273 445 S C 0.805 175.297 174.600 -0.180 0.000 1.148 445 S CA 0.011 58.004 58.200 -0.346 0.000 0.833 445 S CB 1.256 64.443 63.200 -0.022 0.000 1.130 445 S HN 1.976 nan 8.310 nan 0.000 0.470 446 G N 0.681 109.423 108.800 -0.098 0.000 2.421 446 G HA2 0.206 4.166 3.960 -0.000 0.000 0.217 446 G HA3 0.206 4.166 3.960 -0.000 0.000 0.217 446 G C 0.298 175.168 174.900 -0.049 0.000 1.143 446 G CA 0.321 45.382 45.100 -0.066 0.000 0.784 446 G HN 0.734 nan 8.290 nan 0.000 0.541 447 S N 1.445 117.103 115.700 -0.069 0.000 2.549 447 S HA 0.519 4.989 4.470 -0.000 0.000 0.297 447 S C -2.543 171.922 174.600 -0.225 0.000 1.115 447 S CA -1.025 57.089 58.200 -0.144 0.000 1.059 447 S CB 2.432 65.509 63.200 -0.205 0.000 1.046 447 S HN 0.081 nan 8.310 nan 0.000 0.506 448 P HA 0.225 nan 4.420 nan 0.000 0.268 448 P C -1.208 175.859 177.300 -0.388 0.000 1.205 448 P CA 0.088 63.094 63.100 -0.158 0.000 0.771 448 P CB 0.186 31.850 31.700 -0.059 0.000 0.858 449 F N 0.751 120.759 119.950 0.097 0.000 2.576 449 F HA 0.245 4.772 4.527 -0.000 0.000 0.313 449 F C 0.767 176.618 175.800 0.084 0.000 1.078 449 F CA -0.800 57.258 58.000 0.096 0.000 0.921 449 F CB 1.753 40.837 39.000 0.141 0.000 1.232 449 F HN 0.168 nan 8.300 nan 0.000 0.459 450 D N 2.483 123.041 120.400 0.264 0.000 2.360 450 D HA 0.209 4.849 4.640 -0.000 0.000 0.242 450 D C -2.267 174.089 176.300 0.093 0.000 1.184 450 D CA -0.950 53.134 54.000 0.140 0.000 0.930 450 D CB 0.324 41.179 40.800 0.091 0.000 1.161 450 D HN 0.099 nan 8.370 nan 0.000 0.447 451 P HA 0.036 nan 4.420 nan 0.000 0.268 451 P C -0.667 176.550 177.300 -0.138 0.000 1.208 451 P CA -0.008 62.942 63.100 -0.249 0.000 0.777 451 P CB 0.613 31.968 31.700 -0.574 0.000 0.875 452 V N 2.386 122.215 119.914 -0.142 0.000 2.588 452 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 452 V C -0.018 175.986 176.094 -0.151 0.000 1.042 452 V CA -0.341 61.915 62.300 -0.073 0.000 0.877 452 V CB 2.108 33.990 31.823 0.098 0.000 0.996 452 V HN 0.443 nan 8.190 nan 0.000 0.425 453 T N 6.346 120.833 114.554 -0.111 0.000 2.753 453 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 453 T C -0.114 174.528 174.700 -0.097 0.000 0.981 453 T CA -0.351 61.686 62.100 -0.105 0.000 0.956 453 T CB 0.619 69.445 68.868 -0.070 0.000 0.936 453 T HN 0.201 nan 8.240 nan 0.000 0.463 454 L N 5.643 126.794 121.223 -0.120 0.000 2.476 454 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 454 L C -1.060 175.769 176.870 -0.068 0.000 1.224 454 L CA -1.783 52.993 54.840 -0.107 0.000 0.821 454 L CB -0.066 41.915 42.059 -0.130 0.000 1.101 454 L HN 0.355 nan 8.230 nan 0.000 0.488 455 P HA -0.140 nan 4.420 nan 0.000 0.218 455 P C 1.466 178.746 177.300 -0.034 0.000 1.148 455 P CA 1.356 64.433 63.100 -0.039 0.000 0.822 455 P CB 0.154 31.834 31.700 -0.033 0.000 0.784 456 S N -1.723 113.954 115.700 -0.038 0.000 2.500 456 S HA 0.038 4.508 4.470 -0.000 0.000 0.239 456 S C 1.798 176.381 174.600 -0.027 0.000 0.989 456 S CA 1.065 59.247 58.200 -0.030 0.000 0.951 456 S CB -1.391 61.788 63.200 -0.034 0.000 0.759 456 S HN 0.314 nan 8.310 nan 0.000 0.523 457 G N 0.346 109.126 108.800 -0.033 0.000 2.213 457 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.236 457 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.236 457 G C -0.096 174.788 174.900 -0.027 0.000 0.991 457 G CA 0.176 45.261 45.100 -0.025 0.000 0.629 457 G HN 0.814 nan 8.290 nan 0.000 0.517 458 Q N 1.328 121.105 119.800 -0.038 0.000 2.286 458 Q HA 0.550 4.890 4.340 -0.000 0.000 0.257 458 Q C -0.439 175.523 176.000 -0.064 0.000 0.941 458 Q CA 0.206 55.988 55.803 -0.036 0.000 0.912 458 Q CB 0.522 29.235 28.738 -0.043 0.000 1.192 458 Q HN 0.201 nan 8.270 nan 0.000 0.410 459 T N 5.095 119.631 114.554 -0.031 0.000 2.795 459 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 459 T C -0.393 174.262 174.700 -0.075 0.000 0.980 459 T CA -0.492 61.556 62.100 -0.086 0.000 1.012 459 T CB 0.449 69.281 68.868 -0.059 0.000 0.936 459 T HN 0.494 nan 8.240 nan 0.000 0.457 460 L N 3.115 124.208 121.223 -0.217 0.000 2.329 460 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 460 L C -0.973 175.806 176.870 -0.153 0.000 1.014 460 L CA -1.077 53.686 54.840 -0.128 0.000 0.814 460 L CB 1.291 43.112 42.059 -0.397 0.000 1.257 460 L HN 0.677 nan 8.230 nan 0.000 0.424 461 Y N 2.998 123.362 120.300 0.106 0.000 2.931 461 Y HA 0.239 4.789 4.550 -0.000 0.000 0.330 461 Y C -1.917 174.118 175.900 0.226 0.000 1.115 461 Y CA -2.963 55.231 58.100 0.157 0.000 1.283 461 Y CB 0.027 38.554 38.460 0.112 0.000 1.215 461 Y HN 0.322 nan 8.280 nan 0.000 0.534 462 P HA -0.048 nan 4.420 nan 0.000 0.258 462 P C 0.729 178.208 177.300 0.298 0.000 1.172 462 P CA 0.532 63.881 63.100 0.416 0.000 0.762 462 P CB 0.900 32.910 31.700 0.516 0.000 0.764 463 G N 3.197 112.143 108.800 0.242 0.000 2.634 463 G HA2 0.122 4.082 3.960 -0.000 0.000 0.255 463 G HA3 0.122 4.082 3.960 -0.000 0.000 0.255 463 G C -0.629 174.304 174.900 0.054 0.000 1.205 463 G CA -0.399 44.828 45.100 0.211 0.000 0.884 463 G HN 0.570 nan 8.290 nan 0.000 0.549 464 Q N -0.040 119.727 119.800 -0.056 0.000 2.456 464 Q HA 0.424 4.764 4.340 -0.000 0.000 0.252 464 Q C 0.278 175.938 176.000 -0.567 0.000 1.042 464 Q CA -0.640 55.059 55.803 -0.172 0.000 0.766 464 Q CB 0.803 29.555 28.738 0.023 0.000 1.196 464 Q HN 0.614 nan 8.270 nan 0.000 0.504 465 G N 3.990 112.397 108.800 -0.656 0.000 2.605 465 G HA2 0.065 4.025 3.960 -0.000 0.000 0.301 465 G HA3 0.065 4.025 3.960 -0.000 0.000 0.301 465 G C -0.416 174.277 174.900 -0.345 0.000 0.881 465 G CA -0.120 44.497 45.100 -0.804 0.000 1.553 465 G HN 0.516 nan 8.290 nan 0.000 0.483 466 N N 1.441 120.004 118.700 -0.228 0.000 2.284 466 N HA 0.123 4.863 4.740 -0.000 0.000 0.289 466 N C 0.822 176.408 175.510 0.126 0.000 1.179 466 N CA -0.813 52.260 53.050 0.038 0.000 0.774 466 N CB 1.446 40.023 38.487 0.149 0.000 1.548 466 N HN 0.169 nan 8.380 nan 0.000 0.473 467 N N 0.565 119.408 118.700 0.238 0.000 2.192 467 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 467 N C 1.481 177.013 175.510 0.036 0.000 1.013 467 N CA 1.606 54.838 53.050 0.303 0.000 0.863 467 N CB -0.380 38.473 38.487 0.610 0.000 0.990 467 N HN 0.682 nan 8.380 nan 0.000 0.430 468 S N 0.227 115.895 115.700 -0.054 0.000 2.428 468 S HA -0.215 4.255 4.470 -0.000 0.000 0.240 468 S C 1.739 176.009 174.600 -0.549 0.000 1.036 468 S CA 0.987 58.826 58.200 -0.601 0.000 1.009 468 S CB -0.769 62.223 63.200 -0.347 0.000 0.803 468 S HN 0.396 nan 8.310 nan 0.000 0.486 469 Y N 0.707 120.816 120.300 -0.317 0.000 2.519 469 Y HA 0.194 4.744 4.550 -0.000 0.000 0.287 469 Y C 2.288 178.071 175.900 -0.195 0.000 1.128 469 Y CA 0.495 58.461 58.100 -0.223 0.000 1.282 469 Y CB 0.212 38.592 38.460 -0.133 0.000 1.027 469 Y HN 0.183 nan 8.280 nan 0.000 0.551 470 V N -1.401 118.482 119.914 -0.050 0.000 2.743 470 V HA -0.137 3.983 4.120 -0.000 0.000 0.237 470 V C 1.872 177.951 176.094 -0.026 0.000 1.113 470 V CA 0.907 63.211 62.300 0.007 0.000 1.141 470 V CB -0.810 31.108 31.823 0.159 0.000 0.873 470 V HN 0.342 nan 8.190 nan 0.000 0.486 471 F N 1.572 121.589 119.950 0.112 0.000 2.269 471 F HA 0.071 4.598 4.527 -0.000 0.000 0.301 471 F C -0.431 175.272 175.800 -0.160 0.000 1.082 471 F CA 0.737 58.804 58.000 0.112 0.000 1.360 471 F CB -2.560 36.654 39.000 0.357 0.000 1.041 471 F HN 0.263 nan 8.300 nan 0.000 0.512 472 P HA 0.018 nan 4.420 nan 0.000 0.214 472 P C 2.159 179.322 177.300 -0.228 0.000 1.162 472 P CA 2.261 65.180 63.100 -0.302 0.000 0.874 472 P CB -0.397 31.095 31.700 -0.347 0.000 0.784 473 G N -0.269 108.423 108.800 -0.180 0.000 2.422 473 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 473 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 473 G C 1.609 176.437 174.900 -0.120 0.000 1.146 473 G CA 0.694 45.718 45.100 -0.125 0.000 0.769 473 G HN 0.139 nan 8.290 nan 0.000 0.547 474 V N 1.366 121.202 119.914 -0.129 0.000 2.427 474 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 474 V C 3.268 179.309 176.094 -0.088 0.000 1.051 474 V CA 1.894 64.099 62.300 -0.158 0.000 1.048 474 V CB -0.689 30.981 31.823 -0.255 0.000 0.666 474 V HN 0.479 nan 8.190 nan 0.000 0.456 475 A N -0.340 122.426 122.820 -0.089 0.000 1.855 475 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 475 A C 2.284 179.827 177.584 -0.068 0.000 1.191 475 A CA 1.836 53.819 52.037 -0.090 0.000 0.613 475 A CB -0.615 18.121 19.000 -0.440 0.000 0.829 475 A HN 0.436 nan 8.150 nan 0.000 0.442 476 L N -0.561 120.601 121.223 -0.102 0.000 1.990 476 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 476 L C 2.615 179.468 176.870 -0.027 0.000 1.072 476 L CA 1.945 56.752 54.840 -0.055 0.000 0.755 476 L CB -0.931 41.090 42.059 -0.064 0.000 0.889 476 L HN 0.487 nan 8.230 nan 0.000 0.432 477 G N -0.887 107.888 108.800 -0.043 0.000 2.480 477 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 477 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 477 G C 1.551 176.431 174.900 -0.032 0.000 1.200 477 G CA 1.045 46.125 45.100 -0.034 0.000 0.782 477 G HN 0.299 nan 8.290 nan 0.000 0.554 478 V N 1.320 121.209 119.914 -0.041 0.000 2.282 478 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 478 V C 2.847 178.934 176.094 -0.012 0.000 1.057 478 V CA 1.930 64.213 62.300 -0.029 0.000 1.032 478 V CB -0.425 31.407 31.823 0.015 0.000 0.645 478 V HN 0.426 nan 8.190 nan 0.000 0.447 479 I N -0.304 120.273 120.570 0.013 0.000 2.226 479 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 479 I C 2.546 178.689 176.117 0.044 0.000 1.100 479 I CA 1.526 62.842 61.300 0.026 0.000 1.374 479 I CB -0.487 37.534 38.000 0.035 0.000 1.057 479 I HN 0.269 nan 8.210 nan 0.000 0.413 480 S N 0.656 116.394 115.700 0.063 0.000 2.359 480 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 480 S C 1.979 176.673 174.600 0.155 0.000 1.035 480 S CA 1.815 60.116 58.200 0.168 0.000 1.018 480 S CB -0.428 62.885 63.200 0.188 0.000 0.876 480 S HN 0.744 nan 8.310 nan 0.000 0.448 481 C N 0.532 119.837 119.300 0.008 0.000 2.906 481 C HA 0.659 5.119 4.460 -0.000 0.000 0.274 481 C C 1.605 176.462 174.990 -0.222 0.000 1.257 481 C CA -0.342 58.583 59.018 -0.154 0.000 1.695 481 C CB -0.900 26.658 27.740 -0.303 0.000 1.958 481 C HN 0.638 nan 8.230 nan 0.000 0.619 482 G N 1.512 110.243 108.800 -0.116 0.000 2.273 482 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 482 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 482 G C -0.226 174.589 174.900 -0.140 0.000 1.047 482 G CA 0.396 45.431 45.100 -0.109 0.000 0.869 482 G HN 1.052 nan 8.290 nan 0.000 0.502 483 L N -0.391 120.747 121.223 -0.141 0.000 2.601 483 L HA 0.325 4.665 4.340 -0.000 0.000 0.277 483 L C 1.627 178.427 176.870 -0.117 0.000 1.219 483 L CA 1.028 55.789 54.840 -0.132 0.000 0.915 483 L CB 0.225 42.222 42.059 -0.103 0.000 1.160 483 L HN 0.311 nan 8.230 nan 0.000 0.494 484 K N 3.700 124.008 120.400 -0.154 0.000 2.062 484 K HA 0.032 4.351 4.320 -0.000 0.000 0.205 484 K C -0.056 176.217 176.600 -0.545 0.000 1.051 484 K CA 0.996 57.093 56.287 -0.316 0.000 0.941 484 K CB -0.036 32.278 32.500 -0.311 0.000 0.719 484 K HN 0.620 nan 8.250 nan 0.000 0.440 485 H N -1.038 118.063 119.070 0.051 0.000 2.895 485 H HA 0.342 4.898 4.556 -0.000 0.000 0.373 485 H C -0.893 174.482 175.328 0.079 0.000 1.174 485 H CA -0.871 55.227 56.048 0.084 0.000 1.144 485 H CB 1.563 31.368 29.762 0.072 0.000 1.793 485 H HN -0.106 nan 8.280 nan 0.000 0.551 486 I N 1.724 122.453 120.570 0.265 0.000 2.330 486 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 486 I C 1.030 177.283 176.117 0.227 0.000 1.025 486 I CA -0.429 60.983 61.300 0.186 0.000 1.197 486 I CB 1.280 39.409 38.000 0.214 0.000 1.358 486 I HN 0.499 nan 8.210 nan 0.000 0.467 487 G N 3.257 112.149 108.800 0.153 0.000 2.504 487 G HA2 0.143 4.103 3.960 -0.000 0.000 0.288 487 G HA3 0.143 4.103 3.960 -0.000 0.000 0.288 487 G C 0.484 175.520 174.900 0.227 0.000 1.182 487 G CA -0.379 44.821 45.100 0.167 0.000 0.894 487 G HN 0.604 nan 8.290 nan 0.000 0.521 488 D N 0.239 120.778 120.400 0.232 0.000 2.190 488 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 488 D C 2.163 178.604 176.300 0.234 0.000 0.992 488 D CA 1.536 55.705 54.000 0.282 0.000 0.854 488 D CB -0.017 40.883 40.800 0.166 0.000 0.936 488 D HN 0.709 nan 8.370 nan 0.000 0.462 489 D N 1.121 121.601 120.400 0.134 0.000 2.158 489 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 489 D C 2.083 178.409 176.300 0.043 0.000 0.995 489 D CA 0.784 54.834 54.000 0.082 0.000 0.846 489 D CB -0.528 40.303 40.800 0.052 0.000 0.941 489 D HN 0.124 nan 8.370 nan 0.000 0.456 490 V N 0.183 120.090 119.914 -0.013 0.000 2.392 490 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 490 V C 2.346 178.275 176.094 -0.274 0.000 1.059 490 V CA 1.639 63.820 62.300 -0.198 0.000 1.051 490 V CB -0.779 30.818 31.823 -0.377 0.000 0.658 490 V HN 0.100 nan 8.190 nan 0.000 0.455 491 F N -1.120 118.813 119.950 -0.028 0.000 2.293 491 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 491 F C 2.000 177.805 175.800 0.008 0.000 1.089 491 F CA 0.925 58.909 58.000 -0.026 0.000 1.377 491 F CB -0.494 38.490 39.000 -0.028 0.000 1.051 491 F HN 0.098 nan 8.300 nan 0.000 0.511 492 L N -0.026 121.311 121.223 0.190 0.000 2.056 492 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 492 L C 2.233 179.150 176.870 0.078 0.000 1.078 492 L CA 2.042 56.958 54.840 0.126 0.000 0.749 492 L CB -1.307 40.814 42.059 0.104 0.000 0.901 492 L HN 0.054 nan 8.230 nan 0.000 0.433 493 T N -0.850 113.732 114.554 0.045 0.000 2.684 493 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 493 T C 1.712 176.418 174.700 0.009 0.000 1.036 493 T CA 2.099 64.209 62.100 0.016 0.000 1.148 493 T CB -0.597 68.266 68.868 -0.010 0.000 0.863 493 T HN 0.684 nan 8.240 nan 0.000 0.436 494 T N 0.628 115.174 114.554 -0.012 0.000 2.962 494 T HA 0.145 4.495 4.350 -0.000 0.000 0.270 494 T C 2.171 176.897 174.700 0.044 0.000 1.088 494 T CA 0.920 63.014 62.100 -0.010 0.000 1.127 494 T CB -0.406 68.421 68.868 -0.069 0.000 0.883 494 T HN 0.332 nan 8.240 nan 0.000 0.493 495 A N 2.149 125.013 122.820 0.074 0.000 1.898 495 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 495 A C 2.319 179.937 177.584 0.056 0.000 1.181 495 A CA 1.357 53.447 52.037 0.089 0.000 0.620 495 A CB -0.529 18.536 19.000 0.107 0.000 0.819 495 A HN 0.641 nan 8.150 nan 0.000 0.442 496 E N -0.165 120.061 120.200 0.044 0.000 2.072 496 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 496 E C 1.971 178.585 176.600 0.024 0.000 0.985 496 E CA 1.207 57.625 56.400 0.030 0.000 0.801 496 E CB -0.302 29.415 29.700 0.028 0.000 0.750 496 E HN 0.411 nan 8.360 nan 0.000 0.452 497 V N 1.726 121.655 119.914 0.024 0.000 2.287 497 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 497 V C 2.290 178.404 176.094 0.033 0.000 1.053 497 V CA 1.602 63.916 62.300 0.022 0.000 1.027 497 V CB -0.499 31.333 31.823 0.014 0.000 0.646 497 V HN 0.244 nan 8.190 nan 0.000 0.447 498 I N 0.662 121.261 120.570 0.049 0.000 2.142 498 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 498 I C 2.720 178.855 176.117 0.030 0.000 1.078 498 I CA 1.673 63.016 61.300 0.071 0.000 1.343 498 I CB -0.670 37.395 38.000 0.108 0.000 1.046 498 I HN 0.287 nan 8.210 nan 0.000 0.405 499 A N -0.188 122.630 122.820 -0.003 0.000 1.940 499 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 499 A C 2.268 179.840 177.584 -0.019 0.000 1.176 499 A CA 1.690 53.702 52.037 -0.042 0.000 0.631 499 A CB -0.695 18.280 19.000 -0.042 0.000 0.814 499 A HN 0.497 nan 8.150 nan 0.000 0.446 500 Q N -0.864 118.937 119.800 0.002 0.000 2.226 500 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 500 Q C 0.968 176.974 176.000 0.011 0.000 0.975 500 Q CA 1.122 56.929 55.803 0.007 0.000 0.866 500 Q CB 0.046 28.791 28.738 0.012 0.000 0.915 500 Q HN 0.569 nan 8.270 nan 0.000 0.440 501 E N -0.241 119.971 120.200 0.019 0.000 2.437 501 E HA 0.049 4.399 4.350 -0.000 0.000 0.189 501 E C -0.724 175.892 176.600 0.027 0.000 1.054 501 E CA 0.052 56.469 56.400 0.028 0.000 0.874 501 E CB 0.763 30.491 29.700 0.048 0.000 1.011 501 E HN 0.038 nan 8.360 nan 0.000 0.474 502 V N 2.639 122.557 119.914 0.007 0.000 2.348 502 V HA 0.077 4.197 4.120 -0.000 0.000 0.270 502 V C 0.718 176.811 176.094 -0.001 0.000 1.037 502 V CA -0.565 61.734 62.300 -0.002 0.000 0.872 502 V CB 0.958 32.755 31.823 -0.044 0.000 1.002 502 V HN 0.128 nan 8.190 nan 0.000 0.464 503 S N 2.984 118.687 115.700 0.005 0.000 2.608 503 S HA 0.198 4.667 4.470 -0.000 0.000 0.261 503 S C 1.067 175.668 174.600 0.002 0.000 1.314 503 S CA -0.108 58.094 58.200 0.003 0.000 0.992 503 S CB 1.299 64.499 63.200 0.001 0.000 0.935 503 S HN 0.681 nan 8.310 nan 0.000 0.564 504 E N 0.760 120.962 120.200 0.003 0.000 2.085 504 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 504 E C 1.848 178.451 176.600 0.006 0.000 0.994 504 E CA 1.998 58.401 56.400 0.005 0.000 0.801 504 E CB -0.422 29.281 29.700 0.005 0.000 0.743 504 E HN 0.821 nan 8.360 nan 0.000 0.453 505 E N -0.189 120.011 120.200 0.000 0.000 2.118 505 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 505 E C 1.972 178.570 176.600 -0.004 0.000 0.992 505 E CA 1.180 57.578 56.400 -0.004 0.000 0.804 505 E CB -0.238 29.453 29.700 -0.015 0.000 0.741 505 E HN 0.409 nan 8.360 nan 0.000 0.458 506 N N 0.441 119.141 118.700 -0.001 0.000 2.043 506 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 506 N C 1.828 177.356 175.510 0.030 0.000 1.037 506 N CA 0.658 53.713 53.050 0.009 0.000 0.851 506 N CB -0.118 38.378 38.487 0.015 0.000 1.027 506 N HN -0.013 nan 8.380 nan 0.000 0.422 507 L N 1.702 122.938 121.223 0.022 0.000 2.043 507 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 507 L C 2.167 179.063 176.870 0.044 0.000 1.075 507 L CA 1.675 56.534 54.840 0.031 0.000 0.752 507 L CB -0.533 41.538 42.059 0.019 0.000 0.891 507 L HN 0.206 nan 8.230 nan 0.000 0.432 508 Q N -1.064 118.756 119.800 0.033 0.000 2.364 508 Q HA -0.168 4.171 4.340 -0.000 0.000 0.207 508 Q C 1.624 177.653 176.000 0.049 0.000 0.970 508 Q CA 1.126 56.949 55.803 0.034 0.000 0.888 508 Q CB 0.046 28.797 28.738 0.022 0.000 0.951 508 Q HN 0.592 nan 8.270 nan 0.000 0.469 509 E N -1.313 118.930 120.200 0.071 0.000 2.474 509 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 509 E C 0.682 177.382 176.600 0.168 0.000 1.041 509 E CA 0.355 56.837 56.400 0.137 0.000 0.874 509 E CB 0.731 30.515 29.700 0.142 0.000 0.914 509 E HN 0.411 nan 8.360 nan 0.000 0.498 510 G N 2.213 111.091 108.800 0.130 0.000 2.134 510 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.209 510 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.209 510 G C -0.031 174.991 174.900 0.204 0.000 0.993 510 G CA -0.427 44.773 45.100 0.167 0.000 0.669 510 G HN 0.089 nan 8.290 nan 0.000 0.519 511 R N -0.016 120.579 120.500 0.157 0.000 2.221 511 R HA 0.545 4.885 4.340 -0.000 0.000 0.327 511 R C 1.398 177.727 176.300 0.049 0.000 1.033 511 R CA -0.567 55.619 56.100 0.143 0.000 0.887 511 R CB 0.677 31.053 30.300 0.128 0.000 1.057 511 R HN 0.232 nan 8.270 nan 0.000 0.455 512 L N 2.788 124.008 121.223 -0.006 0.000 2.529 512 L HA 0.141 4.481 4.340 -0.000 0.000 0.223 512 L C -0.227 176.268 176.870 -0.625 0.000 1.113 512 L CA 0.570 55.238 54.840 -0.287 0.000 0.861 512 L CB 0.135 41.973 42.059 -0.368 0.000 1.012 512 L HN 0.547 nan 8.230 nan 0.000 0.461 513 Y N -0.737 119.496 120.300 -0.112 0.000 2.536 513 Y HA 0.426 4.975 4.550 -0.000 0.000 0.347 513 Y C -2.192 173.699 175.900 -0.015 0.000 1.000 513 Y CA -3.203 54.782 58.100 -0.191 0.000 1.051 513 Y CB 0.758 38.873 38.460 -0.576 0.000 1.259 513 Y HN -0.219 nan 8.280 nan 0.000 0.468 514 P HA 0.083 nan 4.420 nan 0.000 0.268 514 P C -2.666 174.795 177.300 0.269 0.000 1.205 514 P CA -1.140 62.082 63.100 0.203 0.000 0.771 514 P CB 0.334 32.149 31.700 0.192 0.000 0.858 515 P HA -0.061 nan 4.420 nan 0.000 0.264 515 P C 1.403 178.763 177.300 0.101 0.000 1.179 515 P CA 0.110 63.283 63.100 0.122 0.000 0.763 515 P CB 0.184 31.908 31.700 0.040 0.000 0.806 516 L N 4.190 125.458 121.223 0.076 0.000 2.129 516 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 516 L C 2.321 179.150 176.870 -0.068 0.000 1.087 516 L CA 1.678 56.488 54.840 -0.050 0.000 0.757 516 L CB -1.624 40.410 42.059 -0.042 0.000 0.896 516 L HN 0.271 nan 8.230 nan 0.000 0.434 517 V N 0.298 120.196 119.914 -0.027 0.000 2.688 517 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 517 V C 2.180 178.253 176.094 -0.036 0.000 1.084 517 V CA 2.166 64.447 62.300 -0.032 0.000 1.103 517 V CB -0.397 31.414 31.823 -0.020 0.000 0.688 517 V HN 0.719 nan 8.190 nan 0.000 0.480 518 T N -3.037 111.501 114.554 -0.028 0.000 3.122 518 T HA 0.090 4.440 4.350 -0.000 0.000 0.250 518 T C 1.597 176.268 174.700 -0.048 0.000 1.067 518 T CA 0.547 62.633 62.100 -0.024 0.000 0.966 518 T CB -0.060 68.811 68.868 0.005 0.000 1.002 518 T HN 0.371 nan 8.240 nan 0.000 0.542 519 I N 1.884 122.391 120.570 -0.105 0.000 2.300 519 I HA -0.253 3.917 4.170 -0.000 0.000 0.252 519 I C 2.348 178.383 176.117 -0.137 0.000 1.119 519 I CA 1.737 62.924 61.300 -0.189 0.000 1.384 519 I CB -0.203 37.607 38.000 -0.317 0.000 1.062 519 I HN 0.319 nan 8.210 nan 0.000 0.426 520 Q N -0.685 119.058 119.800 -0.096 0.000 2.049 520 Q HA -0.205 4.135 4.340 -0.000 0.000 0.198 520 Q C 2.265 178.233 176.000 -0.054 0.000 0.971 520 Q CA 1.266 57.025 55.803 -0.074 0.000 0.833 520 Q CB -0.284 28.422 28.738 -0.054 0.000 0.896 520 Q HN 0.548 nan 8.270 nan 0.000 0.434 521 Q N 0.116 119.892 119.800 -0.039 0.000 2.124 521 Q HA -0.136 4.203 4.340 -0.000 0.000 0.202 521 Q C 2.237 178.227 176.000 -0.016 0.000 0.977 521 Q CA 1.143 56.932 55.803 -0.023 0.000 0.850 521 Q CB -0.141 28.589 28.738 -0.013 0.000 0.901 521 Q HN 0.255 nan 8.270 nan 0.000 0.429 522 V N 0.296 120.201 119.914 -0.014 0.000 2.295 522 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 522 V C 2.373 178.459 176.094 -0.013 0.000 1.049 522 V CA 1.844 64.150 62.300 0.009 0.000 1.024 522 V CB -0.638 31.214 31.823 0.049 0.000 0.648 522 V HN 0.269 nan 8.190 nan 0.000 0.447 523 S N -0.098 115.572 115.700 -0.050 0.000 2.383 523 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 523 S C 1.860 176.430 174.600 -0.051 0.000 1.030 523 S CA 1.823 59.981 58.200 -0.070 0.000 1.002 523 S CB -0.414 62.721 63.200 -0.108 0.000 0.829 523 S HN 0.442 nan 8.310 nan 0.000 0.467 524 L N 1.834 123.034 121.223 -0.038 0.000 2.017 524 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 524 L C 1.946 178.808 176.870 -0.012 0.000 1.073 524 L CA 1.868 56.693 54.840 -0.024 0.000 0.745 524 L CB -0.623 41.425 42.059 -0.019 0.000 0.894 524 L HN 0.098 nan 8.230 nan 0.000 0.432 525 K N -0.444 119.952 120.400 -0.008 0.000 2.063 525 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 525 K C 2.074 178.670 176.600 -0.006 0.000 1.048 525 K CA 2.027 58.314 56.287 0.000 0.000 0.928 525 K CB -0.354 32.150 32.500 0.006 0.000 0.713 525 K HN 0.375 nan 8.250 nan 0.000 0.442 526 I N 0.779 121.339 120.570 -0.016 0.000 2.226 526 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 526 I C 2.473 178.564 176.117 -0.044 0.000 1.100 526 I CA 1.236 62.517 61.300 -0.032 0.000 1.374 526 I CB -0.365 37.608 38.000 -0.045 0.000 1.057 526 I HN 0.174 nan 8.210 nan 0.000 0.413 527 A N 0.291 123.088 122.820 -0.038 0.000 1.898 527 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 527 A C 2.423 180.007 177.584 -0.000 0.000 1.181 527 A CA 1.548 53.567 52.037 -0.030 0.000 0.620 527 A CB -0.863 18.124 19.000 -0.022 0.000 0.819 527 A HN 0.234 nan 8.150 nan 0.000 0.442 528 V N 0.049 119.971 119.914 0.014 0.000 2.295 528 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 528 V C 2.661 178.772 176.094 0.029 0.000 1.049 528 V CA 2.348 64.670 62.300 0.037 0.000 1.024 528 V CB -0.825 31.018 31.823 0.035 0.000 0.648 528 V HN 0.607 nan 8.190 nan 0.000 0.447 529 R N 0.537 121.043 120.500 0.009 0.000 2.083 529 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 529 R C 2.042 178.336 176.300 -0.010 0.000 1.137 529 R CA 1.886 57.988 56.100 0.003 0.000 0.951 529 R CB -0.856 29.440 30.300 -0.007 0.000 0.851 529 R HN 0.520 nan 8.270 nan 0.000 0.434 530 I N 0.154 120.702 120.570 -0.037 0.000 2.208 530 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 530 I C 2.287 178.372 176.117 -0.054 0.000 1.097 530 I CA 1.478 62.738 61.300 -0.067 0.000 1.363 530 I CB -0.514 37.424 38.000 -0.103 0.000 1.051 530 I HN 0.328 nan 8.210 nan 0.000 0.413 531 A N 0.832 123.642 122.820 -0.018 0.000 1.858 531 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 531 A C 2.321 179.957 177.584 0.087 0.000 1.190 531 A CA 1.737 53.776 52.037 0.004 0.000 0.617 531 A CB -0.537 18.527 19.000 0.108 0.000 0.827 531 A HN 0.285 nan 8.150 nan 0.000 0.443 532 K N -0.755 119.717 120.400 0.120 0.000 2.015 532 K HA -0.254 4.066 4.320 -0.000 0.000 0.216 532 K C 2.134 178.799 176.600 0.108 0.000 1.052 532 K CA 2.012 58.385 56.287 0.143 0.000 0.937 532 K CB -0.228 32.318 32.500 0.077 0.000 0.719 532 K HN 0.483 nan 8.250 nan 0.000 0.446 533 E N 0.213 120.437 120.200 0.040 0.000 2.085 533 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 533 E C 1.772 178.367 176.600 -0.008 0.000 0.994 533 E CA 1.443 57.853 56.400 0.017 0.000 0.801 533 E CB -0.141 29.553 29.700 -0.009 0.000 0.743 533 E HN 0.381 nan 8.360 nan 0.000 0.453 534 A N -0.607 122.168 122.820 -0.076 0.000 1.933 534 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 534 A C 1.887 179.349 177.584 -0.203 0.000 1.175 534 A CA 1.510 53.438 52.037 -0.182 0.000 0.628 534 A CB -0.787 18.020 19.000 -0.322 0.000 0.814 534 A HN 0.367 nan 8.150 nan 0.000 0.444 535 Y N -0.678 119.623 120.300 0.001 0.000 2.263 535 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 535 Y C 2.534 178.467 175.900 0.056 0.000 1.130 535 Y CA 1.436 59.562 58.100 0.042 0.000 1.179 535 Y CB -0.368 38.108 38.460 0.025 0.000 0.998 535 Y HN 0.307 nan 8.280 nan 0.000 0.532 536 R N 0.552 121.159 120.500 0.178 0.000 2.083 536 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 536 R C 1.057 177.405 176.300 0.081 0.000 1.137 536 R CA 1.870 58.037 56.100 0.112 0.000 0.951 536 R CB -0.145 30.201 30.300 0.078 0.000 0.851 536 R HN 0.279 nan 8.270 nan 0.000 0.434 537 N N 1.077 119.811 118.700 0.058 0.000 2.322 537 N HA -0.023 4.717 4.740 -0.000 0.000 0.194 537 N C -0.482 175.058 175.510 0.049 0.000 1.126 537 N CA 0.220 53.296 53.050 0.044 0.000 0.845 537 N CB 0.155 38.659 38.487 0.028 0.000 0.976 537 N HN 0.226 nan 8.380 nan 0.000 0.475 538 N N 0.399 119.143 118.700 0.074 0.000 2.727 538 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 538 N C 0.244 175.792 175.510 0.064 0.000 1.048 538 N CA 1.261 54.372 53.050 0.101 0.000 0.714 538 N CB -1.492 37.049 38.487 0.090 0.000 0.959 538 N HN 0.452 nan 8.380 nan 0.000 0.544 539 T N -4.111 110.445 114.554 0.002 0.000 3.069 539 T HA 0.474 4.824 4.350 -0.000 0.000 0.252 539 T C 0.959 175.602 174.700 -0.094 0.000 1.053 539 T CA 0.323 62.411 62.100 -0.020 0.000 0.964 539 T CB 0.554 69.410 68.868 -0.019 0.000 1.005 539 T HN 0.475 nan 8.240 nan 0.000 0.532 540 A N 0.957 123.664 122.820 -0.189 0.000 2.296 540 A HA 0.692 5.012 4.320 -0.000 0.000 0.264 540 A C 1.065 178.506 177.584 -0.240 0.000 1.097 540 A CA -0.439 51.357 52.037 -0.401 0.000 0.811 540 A CB 0.529 18.921 19.000 -1.012 0.000 1.072 540 A HN 0.262 nan 8.150 nan 0.000 0.495 541 S N -1.364 114.133 115.700 -0.340 0.000 2.651 541 S HA 0.096 4.566 4.470 -0.000 0.000 0.259 541 S C 0.278 174.718 174.600 -0.266 0.000 1.073 541 S CA 0.117 58.224 58.200 -0.154 0.000 1.090 541 S CB 0.345 63.506 63.200 -0.065 0.000 1.042 541 S HN 0.735 nan 8.310 nan 0.000 0.581 542 T N 3.214 117.509 114.554 -0.431 0.000 2.738 542 T HA 0.456 4.806 4.350 -0.000 0.000 0.294 542 T C -1.162 173.274 174.700 -0.440 0.000 0.914 542 T CA 0.482 62.409 62.100 -0.288 0.000 1.052 542 T CB -0.165 68.603 68.868 -0.166 0.000 0.897 542 T HN 0.151 nan 8.240 nan 0.000 0.522 543 Y N 2.286 122.614 120.300 0.046 0.000 2.581 543 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 543 Y C -1.686 174.208 175.900 -0.009 0.000 1.036 543 Y CA -2.557 55.559 58.100 0.027 0.000 1.042 543 Y CB 0.572 39.058 38.460 0.044 0.000 1.289 543 Y HN 0.475 nan 8.280 nan 0.000 0.471 544 P HA 0.050 nan 4.420 nan 0.000 0.269 544 P C -1.062 176.259 177.300 0.035 0.000 1.215 544 P CA -0.587 62.600 63.100 0.145 0.000 0.780 544 P CB 0.949 32.674 31.700 0.041 0.000 0.898 545 Q N 2.194 122.020 119.800 0.043 0.000 2.289 545 Q HA 0.158 4.498 4.340 -0.000 0.000 0.273 545 Q C -2.012 173.767 176.000 -0.369 0.000 1.029 545 Q CA -1.461 54.133 55.803 -0.348 0.000 0.896 545 Q CB 0.109 28.481 28.738 -0.609 0.000 1.182 545 Q HN 0.282 nan 8.270 nan 0.000 0.385 546 P HA -0.047 nan 4.420 nan 0.000 0.266 546 P C -0.565 176.594 177.300 -0.234 0.000 1.195 546 P CA 0.052 62.949 63.100 -0.338 0.000 0.768 546 P CB 0.779 32.210 31.700 -0.448 0.000 0.838 547 E N 0.610 120.732 120.200 -0.130 0.000 2.107 547 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 547 E C 0.461 177.023 176.600 -0.063 0.000 0.982 547 E CA 1.239 57.584 56.400 -0.091 0.000 0.809 547 E CB -0.286 29.383 29.700 -0.052 0.000 0.756 547 E HN 0.366 nan 8.360 nan 0.000 0.459 548 D N -0.146 120.236 120.400 -0.030 0.000 2.408 548 D HA 0.150 4.789 4.640 -0.000 0.000 0.261 548 D C 0.603 176.934 176.300 0.052 0.000 1.190 548 D CA -0.254 53.751 54.000 0.008 0.000 0.910 548 D CB 0.405 41.220 40.800 0.024 0.000 1.097 548 D HN -0.032 nan 8.370 nan 0.000 0.522 549 L N 1.957 123.202 121.223 0.037 0.000 2.079 549 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 549 L C 2.235 179.196 176.870 0.151 0.000 1.081 549 L CA 1.044 55.948 54.840 0.106 0.000 0.752 549 L CB -0.157 41.952 42.059 0.084 0.000 0.896 549 L HN 0.504 nan 8.230 nan 0.000 0.433 550 E N 0.576 120.829 120.200 0.088 0.000 2.031 550 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 550 E C 2.259 178.900 176.600 0.067 0.000 0.994 550 E CA 1.297 57.737 56.400 0.066 0.000 0.800 550 E CB -0.013 29.710 29.700 0.038 0.000 0.752 550 E HN 0.437 nan 8.360 nan 0.000 0.447 551 A N 0.605 123.468 122.820 0.071 0.000 1.940 551 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 551 A C 2.004 179.635 177.584 0.079 0.000 1.176 551 A CA 1.425 53.497 52.037 0.058 0.000 0.631 551 A CB -0.892 18.142 19.000 0.056 0.000 0.814 551 A HN 0.526 nan 8.150 nan 0.000 0.446 552 F N 0.602 120.549 119.950 -0.005 0.000 2.075 552 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 552 F C 1.959 177.760 175.800 0.003 0.000 1.113 552 F CA 1.834 59.833 58.000 -0.001 0.000 1.218 552 F CB -0.290 38.710 39.000 0.001 0.000 0.984 552 F HN 0.167 nan 8.300 nan 0.000 0.472 553 I N 0.116 120.696 120.570 0.016 0.000 2.361 553 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 553 I C 2.537 178.569 176.117 -0.142 0.000 1.133 553 I CA 1.138 62.376 61.300 -0.104 0.000 1.413 553 I CB -0.478 37.555 38.000 0.054 0.000 1.073 553 I HN 0.123 nan 8.210 nan 0.000 0.424 554 R N 0.552 121.003 120.500 -0.083 0.000 2.096 554 R HA -0.151 4.188 4.340 -0.000 0.000 0.235 554 R C 2.431 178.664 176.300 -0.111 0.000 1.127 554 R CA 1.834 57.889 56.100 -0.074 0.000 0.968 554 R CB -0.313 29.963 30.300 -0.041 0.000 0.861 554 R HN 0.446 nan 8.270 nan 0.000 0.440 555 S N -0.467 115.137 115.700 -0.161 0.000 2.561 555 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 555 S C 1.657 176.122 174.600 -0.224 0.000 0.977 555 S CA 0.573 58.670 58.200 -0.172 0.000 0.926 555 S CB 0.357 63.456 63.200 -0.168 0.000 0.769 555 S HN 0.144 nan 8.310 nan 0.000 0.533 556 Q N 0.715 120.343 119.800 -0.288 0.000 2.352 556 Q HA 0.391 4.731 4.340 -0.000 0.000 0.212 556 Q C 0.068 176.000 176.000 -0.112 0.000 0.888 556 Q CA -0.023 55.628 55.803 -0.252 0.000 0.934 556 Q CB 0.411 28.919 28.738 -0.384 0.000 1.093 556 Q HN 0.451 nan 8.270 nan 0.000 0.523 557 V N 1.746 121.607 119.914 -0.089 0.000 2.740 557 V HA -0.090 4.030 4.120 -0.000 0.000 0.303 557 V C 0.229 176.339 176.094 0.027 0.000 1.054 557 V CA -0.346 61.939 62.300 -0.024 0.000 1.106 557 V CB 0.012 31.815 31.823 -0.034 0.000 0.957 557 V HN 0.252 nan 8.190 nan 0.000 0.486 558 Y N 3.573 123.828 120.300 -0.076 0.000 2.702 558 Y HA 0.177 4.727 4.550 -0.000 0.000 0.336 558 Y C 0.700 176.560 175.900 -0.067 0.000 1.235 558 Y CA 0.645 58.702 58.100 -0.072 0.000 1.492 558 Y CB 0.680 39.075 38.460 -0.110 0.000 1.308 558 Y HN 0.639 nan 8.280 nan 0.000 0.589 559 S N 3.528 118.846 115.700 -0.636 0.000 2.454 559 S HA 0.246 4.716 4.470 -0.000 0.000 0.306 559 S C 0.734 174.831 174.600 -0.838 0.000 1.100 559 S CA -0.386 57.488 58.200 -0.544 0.000 1.087 559 S CB 1.473 64.487 63.200 -0.309 0.000 1.019 559 S HN 0.904 nan 8.310 nan 0.000 0.480 560 T N 2.970 117.230 114.554 -0.491 0.000 2.951 560 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 560 T C 0.013 174.496 174.700 -0.360 0.000 1.073 560 T CA 0.801 62.681 62.100 -0.367 0.000 1.134 560 T CB -0.344 68.412 68.868 -0.187 0.000 0.884 560 T HN 0.637 nan 8.240 nan 0.000 0.479 561 D N 0.836 121.060 120.400 -0.294 0.000 2.443 561 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 561 D C -0.096 176.101 176.300 -0.171 0.000 1.136 561 D CA 0.219 54.082 54.000 -0.228 0.000 0.879 561 D CB 0.388 41.112 40.800 -0.127 0.000 1.195 561 D HN 0.399 nan 8.370 nan 0.000 0.443 562 Y N 0.774 121.044 120.300 -0.050 0.000 2.426 562 Y HA 0.033 4.583 4.550 -0.000 0.000 0.344 562 Y C 1.468 177.366 175.900 -0.003 0.000 1.256 562 Y CA 0.009 58.097 58.100 -0.019 0.000 1.451 562 Y CB 0.649 39.099 38.460 -0.017 0.000 1.342 562 Y HN 0.192 nan 8.280 nan 0.000 0.600 563 N N -0.418 118.420 118.700 0.230 0.000 2.459 563 N HA 0.363 5.103 4.740 -0.000 0.000 0.288 563 N C -1.705 173.902 175.510 0.161 0.000 1.186 563 N CA -0.819 52.281 53.050 0.084 0.000 0.917 563 N CB 1.296 39.736 38.487 -0.078 0.000 1.219 563 N HN 0.426 nan 8.380 nan 0.000 0.525 564 C N 1.861 121.205 119.300 0.074 0.000 2.325 564 C HA 0.343 4.803 4.460 -0.000 0.000 0.347 564 C C 0.716 175.770 174.990 0.106 0.000 1.263 564 C CA -0.429 58.680 59.018 0.152 0.000 1.806 564 C CB -1.426 26.364 27.740 0.083 0.000 2.405 564 C HN 0.709 nan 8.230 nan 0.000 0.537 565 F N 3.929 123.928 119.950 0.083 0.000 2.765 565 F HA 0.165 4.692 4.527 -0.000 0.000 0.302 565 F C 1.165 176.977 175.800 0.020 0.000 1.111 565 F CA 0.133 58.171 58.000 0.063 0.000 1.359 565 F CB -0.374 38.687 39.000 0.102 0.000 1.097 565 F HN 0.339 nan 8.300 nan 0.000 0.577 566 V N 1.269 121.281 119.914 0.164 0.000 2.655 566 V HA 0.254 4.374 4.120 -0.000 0.000 0.300 566 V C 0.819 176.942 176.094 0.048 0.000 1.044 566 V CA -1.125 61.224 62.300 0.082 0.000 1.095 566 V CB 0.059 31.916 31.823 0.056 0.000 0.952 566 V HN 0.209 nan 8.190 nan 0.000 0.485 567 A N 3.296 126.134 122.820 0.030 0.000 2.498 567 A HA 0.156 4.476 4.320 -0.000 0.000 0.239 567 A C 0.457 178.058 177.584 0.028 0.000 1.068 567 A CA -0.200 51.848 52.037 0.017 0.000 0.766 567 A CB -0.116 18.882 19.000 -0.003 0.000 1.003 567 A HN 0.933 nan 8.150 nan 0.000 0.497 568 D N 1.651 122.080 120.400 0.048 0.000 2.398 568 D HA 0.225 4.865 4.640 -0.000 0.000 0.250 568 D C 0.052 176.431 176.300 0.131 0.000 1.287 568 D CA 0.799 54.861 54.000 0.103 0.000 0.992 568 D CB 0.058 40.934 40.800 0.127 0.000 1.071 568 D HN 0.380 nan 8.370 nan 0.000 0.514 569 S N 3.748 119.503 115.700 0.093 0.000 2.489 569 S HA 0.695 5.165 4.470 -0.000 0.000 0.291 569 S C -1.146 173.526 174.600 0.119 0.000 1.151 569 S CA -0.637 57.568 58.200 0.009 0.000 1.082 569 S CB 0.243 63.424 63.200 -0.032 0.000 1.019 569 S HN 0.413 nan 8.310 nan 0.000 0.492 570 Y N -0.109 120.183 120.300 -0.014 0.000 2.641 570 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 570 Y C -0.676 175.231 175.900 0.012 0.000 1.174 570 Y CA -1.128 56.981 58.100 0.016 0.000 1.057 570 Y CB 0.405 38.894 38.460 0.049 0.000 1.322 570 Y HN 0.567 nan 8.280 nan 0.000 0.457 571 T N -1.424 113.224 114.554 0.157 0.000 2.925 571 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 571 T C -0.818 174.102 174.700 0.366 0.000 1.021 571 T CA -0.469 61.692 62.100 0.101 0.000 1.042 571 T CB 1.421 70.330 68.868 0.068 0.000 1.037 571 T HN 0.635 nan 8.240 nan 0.000 0.481 572 W N 1.168 122.499 121.300 0.051 0.000 2.260 572 W HA 0.510 5.170 4.660 -0.000 0.000 0.366 572 W C -1.745 174.800 176.519 0.043 0.000 1.315 572 W CA -1.891 55.496 57.345 0.071 0.000 1.458 572 W CB -0.849 28.635 29.460 0.039 0.000 1.255 572 W HN 0.573 nan 8.180 nan 0.000 0.671 573 P HA -0.127 nan 4.420 nan 0.000 0.316 573 P C 0.627 178.014 177.300 0.144 0.000 1.413 573 P CA 0.698 63.880 63.100 0.136 0.000 0.828 573 P CB 0.446 32.188 31.700 0.069 0.000 1.787 574 E N -1.263 118.996 120.200 0.098 0.000 2.414 574 E HA -0.080 4.270 4.350 -0.000 0.000 0.208 574 E C 1.611 178.260 176.600 0.081 0.000 0.820 574 E CA -0.109 56.342 56.400 0.085 0.000 1.143 574 E CB -0.054 29.679 29.700 0.055 0.000 1.150 574 E HN 0.346 nan 8.360 nan 0.000 0.540 575 E N 1.666 121.907 120.200 0.068 0.000 2.152 575 E HA -0.035 4.314 4.350 -0.000 0.000 0.192 575 E C 0.676 177.326 176.600 0.084 0.000 0.983 575 E CA 0.815 57.249 56.400 0.058 0.000 0.818 575 E CB -0.068 29.654 29.700 0.036 0.000 0.758 575 E HN 0.182 nan 8.360 nan 0.000 0.467 579 V N 2.591 122.514 119.914 0.016 0.000 2.364 579 V HA 0.266 4.386 4.120 -0.000 0.000 0.272 579 V C 0.419 176.520 176.094 0.011 0.000 1.036 579 V CA -0.572 61.732 62.300 0.007 0.000 0.880 579 V CB 0.792 32.611 31.823 -0.007 0.000 0.991 579 V HN 0.834 nan 8.190 nan 0.000 0.460 580 K N 0.000 120.409 120.400 0.015 0.000 2.780 580 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 580 K CA 0.000 56.295 56.287 0.014 0.000 0.838 580 K CB 0.000 32.511 32.500 0.018 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543