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_A 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 0.000 176.600 176.600 -0.000 0.000 0.988 23 K CA 0.000 56.325 56.287 0.063 0.000 0.838 23 K CB 0.000 32.523 32.500 0.039 0.000 1.064 24 K N 1.053 121.418 120.400 -0.059 0.000 2.523 24 K HA 0.423 4.742 4.320 -0.000 0.000 0.257 24 K C 0.163 176.668 176.600 -0.158 0.000 0.932 24 K CA 0.508 56.741 56.287 -0.090 0.000 0.812 24 K CB 1.426 33.884 32.500 -0.070 0.000 1.326 24 K HN 0.704 nan 8.250 nan 0.000 0.433 25 G N 3.335 112.064 108.800 -0.118 0.000 2.566 25 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.308 25 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.308 25 G C 0.664 175.476 174.900 -0.147 0.000 1.317 25 G CA 1.057 46.106 45.100 -0.084 0.000 0.930 25 G HN 1.114 nan 8.290 nan 0.000 0.547 26 Y N -1.171 119.081 120.300 -0.080 0.000 2.298 26 Y HA -0.016 4.534 4.550 -0.000 0.000 0.287 26 Y C 2.418 178.284 175.900 -0.057 0.000 1.164 26 Y CA 1.853 59.908 58.100 -0.074 0.000 1.229 26 Y CB -0.526 37.900 38.460 -0.057 0.000 0.977 26 Y HN 0.539 nan 8.280 nan 0.000 0.538 27 E N 0.885 120.561 120.200 -0.874 0.000 2.265 27 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 27 E C 2.001 178.463 176.600 -0.231 0.000 0.996 27 E CA 1.005 57.077 56.400 -0.547 0.000 0.832 27 E CB -0.310 29.052 29.700 -0.564 0.000 0.756 27 E HN 0.454 nan 8.360 nan 0.000 0.491 28 V N 0.113 119.907 119.914 -0.201 0.000 2.358 28 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 28 V C 2.094 178.162 176.094 -0.044 0.000 1.047 28 V CA 1.444 63.675 62.300 -0.116 0.000 1.035 28 V CB -0.311 31.401 31.823 -0.185 0.000 0.658 28 V HN 0.334 nan 8.190 nan 0.000 0.452 29 L N -0.603 120.596 121.223 -0.040 0.000 2.362 29 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 29 L C 2.410 179.295 176.870 0.025 0.000 1.134 29 L CA 1.286 56.145 54.840 0.030 0.000 0.807 29 L CB -0.475 41.603 42.059 0.032 0.000 0.927 29 L HN 0.247 nan 8.230 nan 0.000 0.447 30 R N -1.006 119.496 120.500 0.004 0.000 2.312 30 R HA 0.038 4.378 4.340 -0.000 0.000 0.205 30 R C 0.186 176.484 176.300 -0.004 0.000 0.904 30 R CA -0.063 56.040 56.100 0.005 0.000 1.052 30 R CB 0.132 30.440 30.300 0.013 0.000 1.014 30 R HN 0.067 nan 8.270 nan 0.000 0.503 31 D N 1.613 122.013 120.400 0.001 0.000 2.380 31 D HA 0.078 4.718 4.640 -0.000 0.000 0.230 31 D C -1.533 174.798 176.300 0.051 0.000 1.154 31 D CA -2.498 51.517 54.000 0.025 0.000 0.859 31 D CB 1.551 42.373 40.800 0.036 0.000 1.045 31 D HN -0.062 nan 8.370 nan 0.000 0.495 32 P HA -0.186 nan 4.420 nan 0.000 0.220 32 P C 1.303 178.676 177.300 0.122 0.000 1.148 32 P CA 0.999 64.133 63.100 0.056 0.000 0.803 32 P CB 0.147 31.854 31.700 0.013 0.000 0.782 33 H N -0.051 119.049 119.070 0.051 0.000 2.457 33 H HA 0.048 4.604 4.556 -0.000 0.000 0.294 33 H C 1.760 177.143 175.328 0.092 0.000 1.064 33 H CA 0.879 56.963 56.048 0.059 0.000 1.330 33 H CB 0.142 29.883 29.762 -0.035 0.000 1.395 33 H HN 0.120 nan 8.280 nan 0.000 0.541 34 L N -0.260 121.016 121.223 0.087 0.000 2.349 34 L HA 0.031 4.371 4.340 -0.000 0.000 0.200 34 L C 1.168 178.013 176.870 -0.042 0.000 1.064 34 L CA -0.016 54.867 54.840 0.072 0.000 0.821 34 L CB -0.383 41.737 42.059 0.102 0.000 1.027 34 L HN 0.149 nan 8.230 nan 0.000 0.476 35 N N 2.002 120.700 118.700 -0.003 0.000 2.131 35 N HA -0.186 4.554 4.740 -0.000 0.000 0.276 35 N C 0.566 175.922 175.510 -0.256 0.000 1.295 35 N CA 0.469 53.500 53.050 -0.032 0.000 0.818 35 N CB 0.480 38.979 38.487 0.020 0.000 1.049 35 N HN 0.178 nan 8.380 nan 0.000 0.484 36 K N 3.123 123.065 120.400 -0.763 0.000 2.402 36 K HA 0.104 4.423 4.320 -0.000 0.000 0.204 36 K C 0.666 176.846 176.600 -0.700 0.000 1.056 36 K CA 0.436 56.052 56.287 -1.117 0.000 1.069 36 K CB 0.099 31.348 32.500 -2.085 0.000 0.888 36 K HN 0.851 nan 8.250 nan 0.000 0.546 40 F N 2.614 122.507 119.950 -0.095 0.000 2.578 40 F HA 0.306 4.833 4.527 -0.000 0.000 0.376 40 F C 1.363 177.260 175.800 0.162 0.000 1.085 40 F CA 0.973 58.952 58.000 -0.035 0.000 1.260 40 F CB 0.830 39.789 39.000 -0.068 0.000 1.095 40 F HN 0.071 nan 8.300 nan 0.000 0.573 41 T N 4.646 119.390 114.554 0.318 0.000 2.813 41 T HA 0.002 4.351 4.350 -0.000 0.000 0.297 41 T C 1.138 175.924 174.700 0.144 0.000 1.036 41 T CA -0.675 61.518 62.100 0.156 0.000 1.044 41 T CB 0.863 69.749 68.868 0.031 0.000 0.993 41 T HN 0.546 nan 8.240 nan 0.000 0.535 42 L N 1.395 122.502 121.223 -0.194 0.000 2.042 42 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 42 L C 2.350 179.156 176.870 -0.107 0.000 1.076 42 L CA 1.907 56.676 54.840 -0.117 0.000 0.749 42 L CB -0.788 41.040 42.059 -0.386 0.000 0.893 42 L HN 0.815 nan 8.230 nan 0.000 0.432 43 E N -0.678 119.458 120.200 -0.106 0.000 2.110 43 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 43 E C 1.934 178.525 176.600 -0.015 0.000 0.988 43 E CA 1.384 57.744 56.400 -0.067 0.000 0.804 43 E CB -0.017 29.651 29.700 -0.052 0.000 0.745 43 E HN 0.697 nan 8.360 nan 0.000 0.458 44 E N 0.173 120.398 120.200 0.042 0.000 2.047 44 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 44 E C 2.280 178.856 176.600 -0.040 0.000 0.987 44 E CA 0.742 57.190 56.400 0.080 0.000 0.799 44 E CB -0.123 29.725 29.700 0.246 0.000 0.752 44 E HN 0.203 nan 8.360 nan 0.000 0.449 45 R N 1.021 121.498 120.500 -0.037 0.000 2.091 45 R HA -0.170 4.169 4.340 -0.000 0.000 0.238 45 R C 2.441 178.715 176.300 -0.042 0.000 1.136 45 R CA 1.464 57.511 56.100 -0.089 0.000 0.959 45 R CB -0.263 30.089 30.300 0.087 0.000 0.856 45 R HN 0.278 nan 8.270 nan 0.000 0.437 46 Q N 0.373 120.142 119.800 -0.051 0.000 2.079 46 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 46 Q C 2.073 178.054 176.000 -0.032 0.000 0.974 46 Q CA 1.263 57.038 55.803 -0.046 0.000 0.840 46 Q CB 0.019 28.692 28.738 -0.108 0.000 0.898 46 Q HN 0.450 nan 8.270 nan 0.000 0.430 47 Q N -0.211 119.567 119.800 -0.036 0.000 2.311 47 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 47 Q C 1.210 177.190 176.000 -0.034 0.000 0.954 47 Q CA 0.513 56.302 55.803 -0.024 0.000 0.885 47 Q CB 0.342 29.078 28.738 -0.003 0.000 0.963 47 Q HN 0.220 nan 8.270 nan 0.000 0.471 48 L N 0.638 121.815 121.223 -0.076 0.000 2.592 48 L HA 0.068 4.408 4.340 -0.000 0.000 0.227 48 L C -0.142 176.663 176.870 -0.109 0.000 1.127 48 L CA 0.410 55.177 54.840 -0.122 0.000 0.884 48 L CB 0.073 41.963 42.059 -0.282 0.000 1.065 48 L HN 0.146 nan 8.230 nan 0.000 0.457 49 N N 0.400 119.063 118.700 -0.062 0.000 2.758 49 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 49 N C 0.636 176.127 175.510 -0.031 0.000 1.076 49 N CA 1.331 54.366 53.050 -0.025 0.000 0.696 49 N CB -1.316 37.164 38.487 -0.011 0.000 0.979 49 N HN 0.598 nan 8.380 nan 0.000 0.550 50 I N -4.644 115.888 120.570 -0.062 0.000 4.225 50 I HA 0.182 4.351 4.170 -0.000 0.000 0.327 50 I C 0.540 176.643 176.117 -0.023 0.000 1.422 50 I CA -0.462 60.792 61.300 -0.076 0.000 1.150 50 I CB 0.149 38.026 38.000 -0.206 0.000 1.192 50 I HN -0.025 nan 8.210 nan 0.000 0.440 51 H N 2.748 121.776 119.070 -0.071 0.000 3.026 51 H HA 0.458 5.014 4.556 -0.000 0.000 0.289 51 H C 1.097 176.409 175.328 -0.027 0.000 1.022 51 H CA 1.202 57.232 56.048 -0.031 0.000 1.477 51 H CB 0.469 30.230 29.762 -0.002 0.000 1.510 51 H HN 0.565 nan 8.280 nan 0.000 0.535 52 G N 3.571 112.152 108.800 -0.364 0.000 2.380 52 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.197 52 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.197 52 G C 1.030 175.831 174.900 -0.165 0.000 1.001 52 G CA 0.153 45.061 45.100 -0.321 0.000 0.668 52 G HN 0.592 nan 8.290 nan 0.000 0.483 53 L N 0.605 121.761 121.223 -0.112 0.000 2.554 53 L HA 0.471 4.811 4.340 -0.000 0.000 0.226 53 L C 0.808 177.638 176.870 -0.065 0.000 1.137 53 L CA 0.522 55.318 54.840 -0.074 0.000 0.863 53 L CB 0.001 42.033 42.059 -0.045 0.000 0.985 53 L HN 0.160 nan 8.230 nan 0.000 0.451 54 L N 0.199 121.375 121.223 -0.079 0.000 2.381 54 L HA 0.472 4.811 4.340 -0.000 0.000 0.268 54 L C -2.059 174.742 176.870 -0.114 0.000 0.997 54 L CA -1.980 52.816 54.840 -0.074 0.000 0.818 54 L CB 2.098 44.130 42.059 -0.046 0.000 1.310 54 L HN -0.183 nan 8.230 nan 0.000 0.416 55 P HA 0.053 nan 4.420 nan 0.000 0.267 55 P C -2.353 174.824 177.300 -0.204 0.000 1.201 55 P CA -0.894 62.130 63.100 -0.126 0.000 0.775 55 P CB -0.243 31.400 31.700 -0.096 0.000 0.854 56 P HA 0.032 nan 4.420 nan 0.000 0.277 56 P C -0.188 176.937 177.300 -0.293 0.000 1.617 56 P CA 0.089 63.070 63.100 -0.199 0.000 0.829 56 P CB -0.694 30.975 31.700 -0.052 0.000 1.774 57 C N 0.054 119.070 119.300 -0.474 0.000 2.609 57 C HA 0.739 5.198 4.460 -0.000 0.000 0.313 57 C C -1.139 173.521 174.990 -0.550 0.000 1.175 57 C CA -1.109 57.697 59.018 -0.353 0.000 1.434 57 C CB 0.287 27.954 27.740 -0.123 0.000 2.005 57 C HN 0.092 nan 8.230 nan 0.000 0.471 58 F N 5.293 125.266 119.950 0.039 0.000 2.458 58 F HA 0.818 5.345 4.527 -0.000 0.000 0.336 58 F C 0.019 175.837 175.800 0.031 0.000 1.114 58 F CA -0.789 57.232 58.000 0.036 0.000 0.987 58 F CB 1.622 40.644 39.000 0.036 0.000 1.130 58 F HN 0.694 nan 8.300 nan 0.000 0.458 59 L N 0.416 121.738 121.223 0.164 0.000 2.409 59 L HA 1.035 5.375 4.340 -0.000 0.000 0.255 59 L C -0.117 176.821 176.870 0.114 0.000 1.027 59 L CA -1.128 53.784 54.840 0.119 0.000 0.834 59 L CB 0.864 42.973 42.059 0.083 0.000 1.426 59 L HN 0.605 nan 8.230 nan 0.000 0.411 60 G N -0.896 107.967 108.800 0.105 0.000 2.535 60 G HA2 0.404 4.364 3.960 -0.000 0.000 0.303 60 G HA3 0.404 4.364 3.960 -0.000 0.000 0.303 60 G C -0.009 174.970 174.900 0.132 0.000 1.237 60 G CA -0.442 44.730 45.100 0.119 0.000 0.986 60 G HN 0.752 nan 8.290 nan 0.000 0.494 61 Q N -0.884 118.998 119.800 0.137 0.000 2.135 61 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 61 Q C 1.882 177.914 176.000 0.054 0.000 0.981 61 Q CA 1.530 57.383 55.803 0.084 0.000 0.856 61 Q CB 0.016 28.728 28.738 -0.044 0.000 0.902 61 Q HN 0.558 nan 8.270 nan 0.000 0.425 62 D N 0.250 120.676 120.400 0.043 0.000 2.104 62 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 62 D C 1.769 178.116 176.300 0.078 0.000 0.994 62 D CA 1.435 55.461 54.000 0.043 0.000 0.830 62 D CB -0.120 40.692 40.800 0.020 0.000 0.959 62 D HN 0.267 nan 8.370 nan 0.000 0.452 63 A N 0.941 123.807 122.820 0.076 0.000 1.902 63 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 63 A C 2.152 179.825 177.584 0.149 0.000 1.181 63 A CA 1.491 53.592 52.037 0.106 0.000 0.623 63 A CB -0.595 18.453 19.000 0.080 0.000 0.818 63 A HN 0.259 nan 8.150 nan 0.000 0.443 64 Q N -0.521 119.346 119.800 0.112 0.000 2.079 64 Q HA -0.101 4.238 4.340 -0.000 0.000 0.200 64 Q C 2.103 178.151 176.000 0.079 0.000 0.974 64 Q CA 1.597 57.456 55.803 0.094 0.000 0.840 64 Q CB -0.369 28.428 28.738 0.098 0.000 0.898 64 Q HN 0.492 nan 8.270 nan 0.000 0.430 65 V N 0.335 120.294 119.914 0.075 0.000 2.490 65 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 65 V C 1.915 178.070 176.094 0.101 0.000 1.061 65 V CA 1.672 64.002 62.300 0.050 0.000 1.064 65 V CB -0.710 31.136 31.823 0.038 0.000 0.670 65 V HN 0.360 nan 8.190 nan 0.000 0.461 66 Y N 2.382 122.692 120.300 0.017 0.000 2.097 66 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 66 Y C 2.905 178.826 175.900 0.035 0.000 1.152 66 Y CA 1.908 60.025 58.100 0.029 0.000 1.136 66 Y CB -0.675 37.801 38.460 0.027 0.000 0.975 66 Y HN 0.387 nan 8.280 nan 0.000 0.498 67 S N 0.235 115.936 115.700 0.002 0.000 2.383 67 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 67 S C 1.996 176.545 174.600 -0.085 0.000 1.030 67 S CA 1.523 59.666 58.200 -0.094 0.000 1.002 67 S CB -0.949 62.257 63.200 0.010 0.000 0.829 67 S HN 0.431 nan 8.310 nan 0.000 0.467 68 I N 2.199 122.748 120.570 -0.036 0.000 2.208 68 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 68 I C 2.486 178.604 176.117 0.002 0.000 1.097 68 I CA 1.120 62.405 61.300 -0.026 0.000 1.363 68 I CB -1.407 36.557 38.000 -0.060 0.000 1.051 68 I HN 0.352 nan 8.210 nan 0.000 0.413 69 L N 0.077 121.288 121.223 -0.019 0.000 2.093 69 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 69 L C 2.523 179.406 176.870 0.023 0.000 1.085 69 L CA 0.997 55.865 54.840 0.048 0.000 0.755 69 L CB -0.600 41.485 42.059 0.043 0.000 0.904 69 L HN 0.150 nan 8.230 nan 0.000 0.435 70 K N 0.048 120.355 120.400 -0.154 0.000 2.211 70 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 70 K C 1.747 178.323 176.600 -0.040 0.000 1.050 70 K CA 0.854 57.047 56.287 -0.158 0.000 0.945 70 K CB -0.358 31.957 32.500 -0.308 0.000 0.732 70 K HN 0.351 nan 8.250 nan 0.000 0.451 71 N N -0.087 118.610 118.700 -0.005 0.000 2.250 71 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 71 N C 1.666 177.224 175.510 0.080 0.000 1.017 71 N CA 0.544 53.609 53.050 0.024 0.000 0.866 71 N CB -0.106 38.392 38.487 0.019 0.000 0.985 71 N HN 0.112 nan 8.380 nan 0.000 0.429 72 F N 2.333 122.279 119.950 -0.007 0.000 2.206 72 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 72 F C 2.215 178.044 175.800 0.049 0.000 1.090 72 F CA 1.070 59.097 58.000 0.044 0.000 1.323 72 F CB 0.096 39.163 39.000 0.112 0.000 1.028 72 F HN -0.035 nan 8.300 nan 0.000 0.492 73 E N 0.388 120.736 120.200 0.247 0.000 2.085 73 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 73 E C 2.151 178.759 176.600 0.014 0.000 0.994 73 E CA 1.664 58.147 56.400 0.138 0.000 0.801 73 E CB -0.240 29.525 29.700 0.108 0.000 0.743 73 E HN 0.526 nan 8.360 nan 0.000 0.453 74 R N 0.862 121.358 120.500 -0.007 0.000 2.235 74 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 74 R C 0.836 177.101 176.300 -0.060 0.000 1.059 74 R CA 0.205 56.288 56.100 -0.028 0.000 0.997 74 R CB -0.511 29.776 30.300 -0.021 0.000 0.884 74 R HN 0.043 nan 8.270 nan 0.000 0.462 75 L N 1.846 123.002 121.223 -0.111 0.000 2.473 75 L HA 0.058 4.398 4.340 -0.000 0.000 0.268 75 L C 1.000 177.794 176.870 -0.128 0.000 1.215 75 L CA 0.433 55.189 54.840 -0.139 0.000 0.823 75 L CB 0.905 42.828 42.059 -0.227 0.000 1.099 75 L HN 0.283 nan 8.230 nan 0.000 0.483 76 T N -3.524 110.973 114.554 -0.096 0.000 3.231 76 T HA 0.300 4.650 4.350 -0.000 0.000 0.292 76 T C -0.032 174.633 174.700 -0.058 0.000 1.001 76 T CA -0.385 61.674 62.100 -0.068 0.000 0.920 76 T CB 0.128 68.971 68.868 -0.042 0.000 1.140 76 T HN 0.474 nan 8.240 nan 0.000 0.525 77 S N 0.443 116.100 115.700 -0.072 0.000 2.536 77 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 77 S C -0.416 174.161 174.600 -0.039 0.000 1.134 77 S CA -0.796 57.379 58.200 -0.042 0.000 0.897 77 S CB 2.107 65.289 63.200 -0.031 0.000 1.094 77 S HN 0.041 nan 8.310 nan 0.000 0.473 78 D N 0.961 121.362 120.400 0.001 0.000 2.144 78 D HA -0.067 4.572 4.640 -0.000 0.000 0.199 78 D C 1.878 178.230 176.300 0.087 0.000 0.984 78 D CA 0.683 54.710 54.000 0.044 0.000 0.834 78 D CB -0.073 40.766 40.800 0.065 0.000 0.955 78 D HN 0.374 nan 8.370 nan 0.000 0.465 79 L N 0.796 122.055 121.223 0.060 0.000 2.042 79 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 79 L C 1.408 178.350 176.870 0.120 0.000 1.076 79 L CA 1.850 56.736 54.840 0.077 0.000 0.749 79 L CB -0.419 41.652 42.059 0.021 0.000 0.893 79 L HN -0.025 nan 8.230 nan 0.000 0.432 80 D N -0.634 119.794 120.400 0.047 0.000 2.097 80 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 80 D C 2.234 178.551 176.300 0.028 0.000 0.989 80 D CA 1.338 55.353 54.000 0.024 0.000 0.827 80 D CB -0.084 40.697 40.800 -0.032 0.000 0.966 80 D HN 0.406 nan 8.370 nan 0.000 0.456 81 R N -0.186 120.299 120.500 -0.025 0.000 2.127 81 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 81 R C 2.353 178.756 176.300 0.171 0.000 1.134 81 R CA 0.950 57.018 56.100 -0.054 0.000 0.975 81 R CB -0.461 29.696 30.300 -0.239 0.000 0.865 81 R HN 0.326 nan 8.270 nan 0.000 0.447 82 Y N 1.520 121.874 120.300 0.090 0.000 2.114 82 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 82 Y C 2.018 177.969 175.900 0.085 0.000 1.143 82 Y CA 1.596 59.769 58.100 0.122 0.000 1.135 82 Y CB -0.226 38.299 38.460 0.107 0.000 0.980 82 Y HN -0.106 nan 8.280 nan 0.000 0.499 83 I N -0.239 120.449 120.570 0.197 0.000 2.264 83 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 83 I C 2.339 178.427 176.117 -0.048 0.000 1.111 83 I CA 1.256 62.587 61.300 0.051 0.000 1.382 83 I CB -0.554 37.500 38.000 0.090 0.000 1.060 83 I HN 0.352 nan 8.210 nan 0.000 0.418 84 L N 0.841 122.064 121.223 0.000 0.000 1.970 84 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 84 L C 1.417 178.281 176.870 -0.010 0.000 1.071 84 L CA 1.721 56.565 54.840 0.006 0.000 0.751 84 L CB -0.444 41.650 42.059 0.058 0.000 0.889 84 L HN 0.013 nan 8.230 nan 0.000 0.432 88 L N 2.474 123.632 121.223 -0.108 0.000 2.013 88 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 88 L C 2.449 179.217 176.870 -0.170 0.000 1.073 88 L CA 2.286 57.093 54.840 -0.055 0.000 0.753 88 L CB -0.384 41.714 42.059 0.065 0.000 0.890 88 L HN 0.494 nan 8.230 nan 0.000 0.432 89 Q N -0.604 118.903 119.800 -0.488 0.000 2.226 89 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 89 Q C 1.191 176.914 176.000 -0.461 0.000 0.975 89 Q CA 1.754 56.978 55.803 -0.966 0.000 0.866 89 Q CB 0.103 27.767 28.738 -1.790 0.000 0.915 89 Q HN 0.550 nan 8.270 nan 0.000 0.440 90 D N -0.756 119.456 120.400 -0.314 0.000 2.355 90 D HA -0.035 4.605 4.640 -0.000 0.000 0.218 90 D C 1.446 177.675 176.300 -0.118 0.000 1.004 90 D CA 0.453 54.337 54.000 -0.193 0.000 0.880 90 D CB 0.164 40.859 40.800 -0.176 0.000 0.911 90 D HN 0.263 nan 8.370 nan 0.000 0.528 91 R N 0.103 120.539 120.500 -0.106 0.000 2.167 91 R HA 0.132 4.472 4.340 -0.000 0.000 0.195 91 R C 0.079 176.367 176.300 -0.019 0.000 1.027 91 R CA 0.137 56.206 56.100 -0.051 0.000 1.114 91 R CB 0.617 30.891 30.300 -0.043 0.000 1.075 91 R HN -0.065 nan 8.270 nan 0.000 0.538 92 N N 1.172 119.864 118.700 -0.013 0.000 2.607 92 N HA -0.007 4.733 4.740 -0.000 0.000 0.271 92 N C 0.007 175.564 175.510 0.080 0.000 1.142 92 N CA -0.116 52.961 53.050 0.046 0.000 0.810 92 N CB 1.397 39.925 38.487 0.068 0.000 1.306 92 N HN 0.169 nan 8.380 nan 0.000 0.536 93 E N 2.772 123.037 120.200 0.109 0.000 2.035 93 E HA -0.272 4.078 4.350 -0.000 0.000 0.204 93 E C 1.042 177.833 176.600 0.318 0.000 1.025 93 E CA 1.519 58.040 56.400 0.202 0.000 0.835 93 E CB 0.241 30.119 29.700 0.298 0.000 0.764 93 E HN 0.479 nan 8.360 nan 0.000 0.457 94 K N 0.386 120.952 120.400 0.275 0.000 2.020 94 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 94 K C 2.314 178.942 176.600 0.046 0.000 1.050 94 K CA 1.029 57.408 56.287 0.153 0.000 0.929 94 K CB -0.890 31.545 32.500 -0.109 0.000 0.714 94 K HN 0.231 nan 8.250 nan 0.000 0.443 95 L N 0.735 121.982 121.223 0.039 0.000 2.042 95 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 95 L C 2.308 179.176 176.870 -0.004 0.000 1.076 95 L CA 1.397 56.240 54.840 0.004 0.000 0.749 95 L CB -0.669 41.433 42.059 0.071 0.000 0.893 95 L HN 0.104 nan 8.230 nan 0.000 0.432 96 F N -0.557 119.296 119.950 -0.162 0.000 2.065 96 F HA -0.323 4.204 4.527 -0.000 0.000 0.298 96 F C 2.127 177.732 175.800 -0.324 0.000 1.112 96 F CA 2.012 59.825 58.000 -0.311 0.000 1.212 96 F CB -0.733 37.991 39.000 -0.459 0.000 0.975 96 F HN 0.161 nan 8.300 nan 0.000 0.476 97 Y N -0.250 120.055 120.300 0.008 0.000 2.373 97 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 97 Y C 2.339 178.167 175.900 -0.120 0.000 1.129 97 Y CA 1.148 59.200 58.100 -0.079 0.000 1.226 97 Y CB -0.417 38.172 38.460 0.214 0.000 1.000 97 Y HN 0.026 nan 8.280 nan 0.000 0.549 98 K N 0.434 120.834 120.400 0.001 0.000 2.148 98 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 98 K C 1.691 178.231 176.600 -0.100 0.000 1.050 98 K CA 1.179 57.429 56.287 -0.062 0.000 0.942 98 K CB -0.506 31.928 32.500 -0.110 0.000 0.724 98 K HN 0.129 nan 8.250 nan 0.000 0.446 99 V N 0.892 120.689 119.914 -0.195 0.000 2.453 99 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 99 V C 2.229 178.158 176.094 -0.276 0.000 1.048 99 V CA 1.372 63.504 62.300 -0.280 0.000 1.049 99 V CB -0.364 31.183 31.823 -0.460 0.000 0.672 99 V HN 0.251 nan 8.190 nan 0.000 0.457 100 L N 0.711 121.723 121.223 -0.352 0.000 1.994 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 100 L C 2.791 179.675 176.870 0.025 0.000 1.071 100 L CA 2.246 56.981 54.840 -0.175 0.000 0.745 100 L CB -1.227 40.660 42.059 -0.286 0.000 0.892 100 L HN 0.563 nan 8.230 nan 0.000 0.431 101 T N -3.495 111.057 114.554 -0.002 0.000 3.035 101 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 101 T C 1.964 176.674 174.700 0.017 0.000 1.109 101 T CA 0.929 63.036 62.100 0.012 0.000 1.119 101 T CB -0.378 68.494 68.868 0.007 0.000 0.900 101 T HN 0.435 nan 8.240 nan 0.000 0.503 102 S N 0.792 116.513 115.700 0.035 0.000 2.419 102 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 102 S C 0.872 175.496 174.600 0.039 0.000 1.016 102 S CA 1.016 59.240 58.200 0.040 0.000 0.974 102 S CB -0.220 63.016 63.200 0.059 0.000 0.786 102 S HN 0.548 nan 8.310 nan 0.000 0.492 103 D N -0.536 119.899 120.400 0.059 0.000 3.250 103 D HA 0.196 4.836 4.640 -0.000 0.000 0.252 103 D C 0.306 176.555 176.300 -0.084 0.000 1.342 103 D CA -0.371 53.588 54.000 -0.069 0.000 0.807 103 D CB 0.100 40.760 40.800 -0.234 0.000 1.449 103 D HN 0.161 nan 8.370 nan 0.000 0.610 104 I N 1.675 122.230 120.570 -0.026 0.000 2.194 104 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 104 I C 1.800 177.887 176.117 -0.049 0.000 1.093 104 I CA 1.908 63.197 61.300 -0.018 0.000 1.355 104 I CB 0.165 38.143 38.000 -0.036 0.000 1.046 104 I HN 0.279 nan 8.210 nan 0.000 0.413 105 E N -0.493 119.665 120.200 -0.071 0.000 2.268 105 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 105 E C 2.245 178.782 176.600 -0.106 0.000 0.995 105 E CA 0.749 57.115 56.400 -0.057 0.000 0.836 105 E CB -0.086 29.598 29.700 -0.027 0.000 0.763 105 E HN 0.454 nan 8.360 nan 0.000 0.491 106 R N -0.477 119.869 120.500 -0.256 0.000 2.128 106 R HA 0.060 4.400 4.340 -0.000 0.000 0.211 106 R C 0.311 176.348 176.300 -0.438 0.000 1.067 106 R CA 0.216 56.058 56.100 -0.431 0.000 1.010 106 R CB 0.260 30.087 30.300 -0.788 0.000 0.922 106 R HN -0.044 nan 8.270 nan 0.000 0.457 110 I N -0.204 120.530 120.570 0.273 0.000 2.400 110 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 110 I C 1.972 178.316 176.117 0.377 0.000 1.109 110 I CA 0.934 62.440 61.300 0.342 0.000 1.425 110 I CB -0.730 37.539 38.000 0.449 0.000 1.094 110 I HN -0.184 nan 8.210 nan 0.000 0.425 111 V N -0.346 119.766 119.914 0.331 0.000 2.649 111 V HA -0.147 3.972 4.120 -0.000 0.000 0.248 111 V C 1.276 177.616 176.094 0.410 0.000 1.054 111 V CA 1.144 63.647 62.300 0.339 0.000 1.073 111 V CB -0.433 31.540 31.823 0.249 0.000 0.699 111 V HN 0.274 nan 8.190 nan 0.000 0.463 112 Y N 0.139 120.554 120.300 0.191 0.000 3.042 112 Y HA 0.397 4.947 4.550 -0.000 0.000 0.339 112 Y C 1.023 176.992 175.900 0.116 0.000 1.299 112 Y CA -1.154 57.038 58.100 0.154 0.000 1.059 112 Y CB 0.409 38.951 38.460 0.138 0.000 1.361 112 Y HN -0.063 nan 8.280 nan 0.000 0.755 113 T N 4.687 119.125 114.554 -0.194 0.000 2.946 113 T HA 0.093 4.443 4.350 -0.000 0.000 0.311 113 T C -2.013 172.686 174.700 -0.001 0.000 1.063 113 T CA -0.483 61.517 62.100 -0.168 0.000 1.139 113 T CB 0.574 69.297 68.868 -0.242 0.000 0.994 113 T HN 0.477 nan 8.240 nan 0.000 0.547 114 P HA 0.076 nan 4.420 nan 0.000 0.252 114 P C 1.353 178.641 177.300 -0.020 0.000 1.211 114 P CA 0.277 63.346 63.100 -0.052 0.000 0.824 114 P CB 0.100 31.766 31.700 -0.056 0.000 1.077 115 T N 0.824 115.401 114.554 0.038 0.000 2.685 115 T HA -0.148 4.201 4.350 -0.000 0.000 0.268 115 T C 1.842 176.546 174.700 0.006 0.000 1.034 115 T CA 1.514 63.650 62.100 0.061 0.000 1.149 115 T CB -1.131 67.837 68.868 0.167 0.000 0.860 115 T HN -0.098 nan 8.240 nan 0.000 0.449 116 V N 1.195 121.135 119.914 0.042 0.000 2.568 116 V HA -0.107 4.013 4.120 -0.000 0.000 0.253 116 V C 2.502 178.538 176.094 -0.095 0.000 1.072 116 V CA 2.176 64.480 62.300 0.006 0.000 1.084 116 V CB -0.982 30.877 31.823 0.060 0.000 0.676 116 V HN 0.616 nan 8.190 nan 0.000 0.469 117 G N -0.915 107.830 108.800 -0.093 0.000 2.394 117 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 117 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 117 G C 1.561 176.402 174.900 -0.099 0.000 1.165 117 G CA 0.875 45.916 45.100 -0.099 0.000 0.784 117 G HN 0.472 nan 8.290 nan 0.000 0.535 118 L N 0.623 121.797 121.223 -0.082 0.000 2.093 118 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 118 L C 3.112 179.933 176.870 -0.082 0.000 1.085 118 L CA 1.629 56.437 54.840 -0.053 0.000 0.755 118 L CB -0.449 41.615 42.059 0.008 0.000 0.904 118 L HN 0.320 nan 8.230 nan 0.000 0.435 119 A N -0.729 121.962 122.820 -0.216 0.000 1.877 119 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 119 A C 2.378 179.894 177.584 -0.112 0.000 1.186 119 A CA 1.755 53.576 52.037 -0.359 0.000 0.620 119 A CB -1.279 17.099 19.000 -1.038 0.000 0.822 119 A HN 0.609 nan 8.150 nan 0.000 0.443 120 C N -0.719 118.500 119.300 -0.135 0.000 2.413 120 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 120 C C 2.909 177.918 174.990 0.031 0.000 1.248 120 C CA 1.304 60.256 59.018 -0.111 0.000 1.742 120 C CB -1.483 26.178 27.740 -0.131 0.000 2.017 120 C HN 0.679 nan 8.230 nan 0.000 0.481 121 Q N -0.834 118.927 119.800 -0.066 0.000 2.170 121 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 121 Q C 0.867 176.762 176.000 -0.174 0.000 0.976 121 Q CA 1.093 56.808 55.803 -0.147 0.000 0.858 121 Q CB -0.100 28.410 28.738 -0.380 0.000 0.907 121 Q HN 0.785 nan 8.270 nan 0.000 0.433 122 H N -1.673 117.451 119.070 0.090 0.000 2.492 122 H HA 0.064 4.620 4.556 -0.000 0.000 0.264 122 H C 0.301 175.554 175.328 -0.124 0.000 1.150 122 H CA -0.381 55.690 56.048 0.038 0.000 0.962 122 H CB 0.195 29.966 29.762 0.014 0.000 1.766 122 H HN 0.237 nan 8.280 nan 0.000 0.589 123 Y N 2.037 122.044 120.300 -0.489 0.000 2.114 123 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 123 Y C 2.529 178.154 175.900 -0.459 0.000 1.165 123 Y CA 2.006 59.782 58.100 -0.540 0.000 1.148 123 Y CB -0.477 37.584 38.460 -0.665 0.000 0.972 123 Y HN 0.364 nan 8.280 nan 0.000 0.504 124 G N -0.136 108.217 108.800 -0.745 0.000 2.476 124 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 124 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 124 G C 1.866 176.731 174.900 -0.058 0.000 1.164 124 G CA 1.111 46.074 45.100 -0.229 0.000 0.768 124 G HN 0.467 nan 8.290 nan 0.000 0.560 125 L N 0.383 121.602 121.223 -0.008 0.000 2.027 125 L HA 0.014 4.353 4.340 -0.000 0.000 0.206 125 L C 3.246 180.121 176.870 0.007 0.000 1.074 125 L CA 1.349 56.202 54.840 0.021 0.000 0.745 125 L CB -0.298 41.782 42.059 0.034 0.000 0.898 125 L HN 0.329 nan 8.230 nan 0.000 0.433 126 A N -0.678 122.136 122.820 -0.010 0.000 2.121 126 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 126 A C 0.969 178.517 177.584 -0.061 0.000 1.154 126 A CA -0.010 52.026 52.037 -0.002 0.000 0.679 126 A CB -0.683 18.340 19.000 0.038 0.000 0.795 126 A HN 0.356 nan 8.150 nan 0.000 0.458 127 F N 0.718 120.503 119.950 -0.275 0.000 2.623 127 F HA 0.093 4.619 4.527 -0.000 0.000 0.383 127 F C 1.369 177.069 175.800 -0.166 0.000 1.077 127 F CA 0.576 58.391 58.000 -0.308 0.000 1.268 127 F CB 0.569 39.368 39.000 -0.335 0.000 1.053 127 F HN 0.082 nan 8.300 nan 0.000 0.571 128 R N 3.680 123.886 120.500 -0.489 0.000 4.019 128 R HA 0.287 4.626 4.340 -0.000 0.000 0.140 128 R C -0.254 175.868 176.300 -0.297 0.000 1.486 128 R CA -0.194 55.776 56.100 -0.218 0.000 1.119 128 R CB 0.126 30.310 30.300 -0.192 0.000 1.357 128 R HN 0.489 nan 8.270 nan 0.000 0.449 129 R N 2.572 122.800 120.500 -0.453 0.000 2.514 129 R HA 0.418 4.758 4.340 -0.000 0.000 0.301 129 R C -2.234 173.771 176.300 -0.491 0.000 0.962 129 R CA -1.728 54.192 56.100 -0.300 0.000 0.882 129 R CB 1.620 31.818 30.300 -0.171 0.000 1.143 129 R HN 0.163 nan 8.270 nan 0.000 0.452 130 P HA 0.126 nan 4.420 nan 0.000 0.272 130 P C -0.988 176.392 177.300 0.134 0.000 1.223 130 P CA -0.224 62.949 63.100 0.121 0.000 0.784 130 P CB 1.167 33.117 31.700 0.417 0.000 0.923 131 R N 0.460 121.126 120.500 0.276 0.000 2.698 131 R HA 0.569 4.909 4.340 -0.000 0.000 0.275 131 R C -0.384 176.046 176.300 0.216 0.000 1.001 131 R CA 0.138 56.363 56.100 0.209 0.000 0.896 131 R CB 1.494 31.842 30.300 0.080 0.000 1.218 131 R HN 0.872 nan 8.270 nan 0.000 0.462 132 G N 1.876 110.818 108.800 0.236 0.000 2.757 132 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.638 132 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.638 132 G C -1.590 173.253 174.900 -0.096 0.000 1.344 132 G CA -0.445 44.614 45.100 -0.067 0.000 0.855 132 G HN 0.578 nan 8.290 nan 0.000 0.537 133 L N -0.136 120.834 121.223 -0.423 0.000 2.305 133 L HA 0.735 5.075 4.340 -0.000 0.000 0.284 133 L C -0.658 176.010 176.870 -0.336 0.000 1.013 133 L CA -0.986 53.719 54.840 -0.225 0.000 0.819 133 L CB 0.795 42.662 42.059 -0.319 0.000 1.227 133 L HN 0.432 nan 8.230 nan 0.000 0.417 134 F N 5.995 125.961 119.950 0.027 0.000 2.308 134 F HA 0.435 4.962 4.527 -0.000 0.000 0.370 134 F C 0.244 176.041 175.800 -0.004 0.000 1.100 134 F CA -0.434 57.567 58.000 0.002 0.000 1.108 134 F CB 0.550 39.565 39.000 0.026 0.000 1.293 134 F HN 0.188 nan 8.300 nan 0.000 0.478 135 I N 2.480 123.090 120.570 0.067 0.000 2.385 135 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 135 I C 0.421 176.554 176.117 0.026 0.000 0.988 135 I CA -0.202 61.126 61.300 0.046 0.000 1.265 135 I CB 1.713 39.707 38.000 -0.010 0.000 1.388 135 I HN 0.451 nan 8.210 nan 0.000 0.480 136 T N 5.018 119.601 114.554 0.048 0.000 2.952 136 T HA 0.251 4.601 4.350 -0.000 0.000 0.286 136 T C 0.902 175.590 174.700 -0.021 0.000 1.024 136 T CA -0.392 61.719 62.100 0.019 0.000 1.029 136 T CB 1.798 70.708 68.868 0.071 0.000 1.094 136 T HN 0.478 nan 8.240 nan 0.000 0.515 137 I N 1.285 121.784 120.570 -0.118 0.000 2.493 137 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 137 I C 1.634 177.687 176.117 -0.106 0.000 1.160 137 I CA 1.675 62.895 61.300 -0.134 0.000 1.445 137 I CB -0.210 37.683 38.000 -0.177 0.000 1.086 137 I HN 0.617 nan 8.210 nan 0.000 0.433 138 H N 0.025 119.159 119.070 0.108 0.000 2.547 138 H HA 0.159 4.715 4.556 -0.000 0.000 0.266 138 H C 0.463 175.858 175.328 0.113 0.000 0.988 138 H CA 0.509 56.619 56.048 0.104 0.000 1.147 138 H CB -0.248 29.569 29.762 0.092 0.000 1.365 138 H HN 0.422 nan 8.280 nan 0.000 0.589 139 D N 0.617 121.130 120.400 0.189 0.000 2.402 139 D HA 0.051 4.690 4.640 -0.000 0.000 0.216 139 D C 0.533 176.965 176.300 0.219 0.000 1.128 139 D CA -0.155 53.972 54.000 0.213 0.000 0.833 139 D CB 0.711 41.604 40.800 0.155 0.000 0.971 139 D HN 0.185 nan 8.370 nan 0.000 0.503 140 R N 0.169 120.763 120.500 0.157 0.000 2.502 140 R HA 0.249 4.589 4.340 -0.000 0.000 0.292 140 R C 1.226 177.535 176.300 0.016 0.000 0.998 140 R CA 0.945 57.095 56.100 0.083 0.000 1.056 140 R CB 0.379 30.717 30.300 0.063 0.000 0.939 140 R HN 0.212 nan 8.270 nan 0.000 0.411 141 G N 2.167 110.917 108.800 -0.083 0.000 2.176 141 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 141 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 141 G C 0.326 174.910 174.900 -0.527 0.000 0.986 141 G CA -0.169 44.761 45.100 -0.285 0.000 0.643 141 G HN 0.770 nan 8.290 nan 0.000 0.522 142 H N -0.718 118.372 119.070 0.034 0.000 3.230 142 H HA 0.324 4.880 4.556 -0.000 0.000 0.259 142 H C 2.327 177.673 175.328 0.031 0.000 1.195 142 H CA 0.099 56.166 56.048 0.032 0.000 1.112 142 H CB 0.297 30.084 29.762 0.042 0.000 1.638 142 H HN 0.413 nan 8.280 nan 0.000 0.624 143 I N 1.045 121.670 120.570 0.092 0.000 2.163 143 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 143 I C 2.768 178.901 176.117 0.027 0.000 1.085 143 I CA 1.289 62.634 61.300 0.075 0.000 1.347 143 I CB -0.188 37.851 38.000 0.065 0.000 1.044 143 I HN 0.160 nan 8.210 nan 0.000 0.408 144 A N 0.770 123.582 122.820 -0.014 0.000 1.884 144 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 144 A C 1.725 179.304 177.584 -0.008 0.000 1.197 144 A CA 2.296 54.305 52.037 -0.048 0.000 0.637 144 A CB -1.524 17.445 19.000 -0.052 0.000 0.827 144 A HN 0.559 nan 8.150 nan 0.000 0.450 148 Q N 0.512 120.383 119.800 0.118 0.000 2.172 148 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 148 Q C 1.881 177.967 176.000 0.144 0.000 0.964 148 Q CA 1.710 57.583 55.803 0.118 0.000 0.855 148 Q CB 0.002 28.781 28.738 0.068 0.000 0.918 148 Q HN 0.321 nan 8.270 nan 0.000 0.444 149 S N 0.040 115.834 115.700 0.157 0.000 2.500 149 S HA -0.115 4.354 4.470 -0.000 0.000 0.239 149 S C 0.035 174.746 174.600 0.186 0.000 0.989 149 S CA 0.283 58.572 58.200 0.148 0.000 0.951 149 S CB -0.143 63.150 63.200 0.155 0.000 0.759 149 S HN 0.419 nan 8.310 nan 0.000 0.523 150 W N 4.194 125.521 121.300 0.044 0.000 2.388 150 W HA 0.128 4.787 4.660 -0.000 0.000 0.308 150 W C -1.965 174.557 176.519 0.006 0.000 1.263 150 W CA -2.337 55.023 57.345 0.026 0.000 1.286 150 W CB 0.863 30.349 29.460 0.043 0.000 1.294 150 W HN 0.136 nan 8.180 nan 0.000 0.493 151 P HA -0.228 nan 4.420 nan 0.000 0.217 151 P C -0.111 177.043 177.300 -0.243 0.000 1.151 151 P CA 1.723 64.610 63.100 -0.355 0.000 0.849 151 P CB 0.373 31.796 31.700 -0.462 0.000 0.787 152 E N -0.242 119.767 120.200 -0.318 0.000 2.227 152 E HA 0.194 4.544 4.350 -0.000 0.000 0.282 152 E C 1.097 177.779 176.600 0.135 0.000 1.015 152 E CA -0.090 56.244 56.400 -0.109 0.000 0.823 152 E CB 0.692 30.246 29.700 -0.244 0.000 1.081 152 E HN 0.102 nan 8.360 nan 0.000 0.396 153 S N 1.078 116.840 115.700 0.103 0.000 2.524 153 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 153 S C 0.540 175.254 174.600 0.190 0.000 0.986 153 S CA -0.468 57.855 58.200 0.204 0.000 0.911 153 S CB 0.458 63.741 63.200 0.137 0.000 0.805 153 S HN 0.246 nan 8.310 nan 0.000 0.501 154 V N 2.607 122.549 119.914 0.047 0.000 2.266 154 V HA 0.581 4.700 4.120 -0.000 0.000 0.271 154 V C -1.297 174.705 176.094 -0.154 0.000 1.032 154 V CA -0.995 61.304 62.300 -0.002 0.000 0.806 154 V CB 0.381 32.222 31.823 0.030 0.000 1.052 154 V HN 0.440 nan 8.190 nan 0.000 0.449 155 I N 6.165 126.513 120.570 -0.369 0.000 2.406 155 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 155 I C 0.594 176.535 176.117 -0.293 0.000 0.999 155 I CA -0.510 60.498 61.300 -0.487 0.000 1.124 155 I CB 2.244 39.637 38.000 -1.012 0.000 1.289 155 I HN 0.483 nan 8.210 nan 0.000 0.441 156 K N 4.004 124.308 120.400 -0.159 0.000 2.354 156 K HA 0.430 4.750 4.320 -0.000 0.000 0.194 156 K C 0.251 176.831 176.600 -0.033 0.000 1.045 156 K CA 0.153 56.403 56.287 -0.061 0.000 1.026 156 K CB 1.006 33.498 32.500 -0.012 0.000 0.866 156 K HN 0.657 nan 8.250 nan 0.000 0.530 157 A N 1.276 124.057 122.820 -0.065 0.000 2.498 157 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 157 A C -1.315 176.181 177.584 -0.147 0.000 1.075 157 A CA -0.670 51.359 52.037 -0.012 0.000 0.714 157 A CB 1.354 20.458 19.000 0.172 0.000 1.299 157 A HN 0.088 nan 8.150 nan 0.000 0.407 158 I N 1.308 121.793 120.570 -0.141 0.000 2.644 158 I HA 0.349 4.518 4.170 -0.000 0.000 0.291 158 I C -1.248 174.729 176.117 -0.234 0.000 1.180 158 I CA -0.774 60.394 61.300 -0.219 0.000 1.040 158 I CB 2.390 40.282 38.000 -0.181 0.000 1.255 158 I HN 0.327 nan 8.210 nan 0.000 0.422 159 V N 6.619 126.354 119.914 -0.299 0.000 2.334 159 V HA 0.416 4.536 4.120 -0.000 0.000 0.281 159 V C -0.041 175.890 176.094 -0.272 0.000 1.016 159 V CA -0.633 61.487 62.300 -0.300 0.000 0.832 159 V CB 1.666 33.280 31.823 -0.349 0.000 0.999 159 V HN 0.469 nan 8.190 nan 0.000 0.439 160 V N 2.266 122.012 119.914 -0.281 0.000 2.769 160 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 160 V C -0.098 175.992 176.094 -0.007 0.000 1.058 160 V CA -0.426 61.729 62.300 -0.242 0.000 0.952 160 V CB 1.766 33.352 31.823 -0.395 0.000 1.019 160 V HN 0.792 nan 8.190 nan 0.000 0.445 161 T N 0.403 114.950 114.554 -0.011 0.000 2.853 161 T HA 0.461 4.811 4.350 -0.000 0.000 0.311 161 T C -0.619 173.834 174.700 -0.412 0.000 1.307 161 T CA 0.175 62.245 62.100 -0.051 0.000 1.019 161 T CB 2.044 70.840 68.868 -0.120 0.000 1.264 161 T HN 1.024 nan 8.240 nan 0.000 0.497 162 D N 0.550 120.419 120.400 -0.885 0.000 2.433 162 D HA 0.253 4.893 4.640 -0.000 0.000 0.211 162 D C 1.428 177.513 176.300 -0.358 0.000 1.114 162 D CA 0.712 54.346 54.000 -0.609 0.000 0.837 162 D CB -0.195 40.173 40.800 -0.719 0.000 0.984 162 D HN 1.158 nan 8.370 nan 0.000 0.505 163 G N 1.295 109.897 108.800 -0.329 0.000 2.153 163 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.252 163 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.252 163 G C 0.736 175.546 174.900 -0.150 0.000 0.994 163 G CA 0.638 45.629 45.100 -0.180 0.000 0.698 163 G HN 0.504 nan 8.290 nan 0.000 0.521 164 E N -0.641 119.444 120.200 -0.193 0.000 2.230 164 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 164 E C 1.568 178.117 176.600 -0.085 0.000 0.987 164 E CA 0.374 56.696 56.400 -0.130 0.000 0.841 164 E CB 0.071 29.688 29.700 -0.139 0.000 0.783 164 E HN 0.204 nan 8.360 nan 0.000 0.481 165 R N 1.487 121.942 120.500 -0.074 0.000 2.644 165 R HA 0.188 4.528 4.340 -0.000 0.000 0.271 165 R C -1.290 174.986 176.300 -0.040 0.000 1.687 165 R CA -0.483 55.593 56.100 -0.039 0.000 1.655 165 R CB 0.050 30.347 30.300 -0.005 0.000 1.285 165 R HN 0.098 nan 8.270 nan 0.000 0.643 166 I N 5.498 126.035 120.570 -0.056 0.000 2.347 166 I HA 0.092 4.262 4.170 -0.000 0.000 0.294 166 I C 1.490 177.572 176.117 -0.057 0.000 1.090 166 I CA 0.109 61.371 61.300 -0.062 0.000 1.314 166 I CB -0.420 37.537 38.000 -0.072 0.000 1.423 166 I HN 0.531 nan 8.210 nan 0.000 0.503 167 L N 4.833 126.023 121.223 -0.054 0.000 7.212 167 L HA -0.286 4.054 4.340 -0.000 0.000 0.055 167 L C 1.350 178.198 176.870 -0.036 0.000 1.466 167 L CA 1.236 56.044 54.840 -0.053 0.000 1.613 167 L CB -1.280 40.733 42.059 -0.076 0.000 2.769 167 L HN 0.716 nan 8.230 nan 0.000 1.110 168 G N -0.347 108.432 108.800 -0.035 0.000 3.518 168 G HA2 0.474 4.434 3.960 -0.000 0.000 0.273 168 G HA3 0.474 4.434 3.960 -0.000 0.000 0.273 168 G C 0.759 175.641 174.900 -0.029 0.000 1.199 168 G CA -0.151 44.935 45.100 -0.024 0.000 0.899 168 G HN 0.334 nan 8.290 nan 0.000 0.533 169 L N -0.242 120.957 121.223 -0.039 0.000 2.607 169 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 169 L C 1.621 178.464 176.870 -0.046 0.000 1.123 169 L CA 0.360 55.174 54.840 -0.044 0.000 0.890 169 L CB -0.235 41.792 42.059 -0.054 0.000 1.103 169 L HN 0.388 nan 8.230 nan 0.000 0.468 170 G N 0.839 109.614 108.800 -0.042 0.000 2.527 170 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.227 170 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.227 170 G C -0.618 174.247 174.900 -0.058 0.000 1.291 170 G CA -0.249 44.823 45.100 -0.046 0.000 0.904 170 G HN 0.198 nan 8.290 nan 0.000 0.577 171 D N 1.260 121.619 120.400 -0.068 0.000 2.365 171 D HA 0.425 5.065 4.640 -0.000 0.000 0.237 171 D C 1.293 177.539 176.300 -0.090 0.000 1.190 171 D CA -0.167 53.784 54.000 -0.081 0.000 0.867 171 D CB 0.176 40.924 40.800 -0.087 0.000 1.050 171 D HN 0.393 nan 8.370 nan 0.000 0.491 172 L N 3.464 124.646 121.223 -0.068 0.000 2.872 172 L HA 0.269 4.609 4.340 -0.000 0.000 0.245 172 L C 1.713 178.590 176.870 0.011 0.000 1.211 172 L CA -0.336 54.476 54.840 -0.045 0.000 1.013 172 L CB -0.120 41.943 42.059 0.007 0.000 1.326 172 L HN 0.567 nan 8.230 nan 0.000 0.525 173 G N 0.551 109.347 108.800 -0.007 0.000 2.632 173 G HA2 -0.457 3.502 3.960 -0.000 0.000 0.322 173 G HA3 -0.457 3.502 3.960 -0.000 0.000 0.322 173 G C 1.078 176.070 174.900 0.153 0.000 1.326 173 G CA 0.470 45.627 45.100 0.095 0.000 0.986 173 G HN 0.342 nan 8.290 nan 0.000 0.541 174 C N -0.123 119.328 119.300 0.251 0.000 2.422 174 C HA 0.122 4.582 4.460 -0.000 0.000 0.286 174 C C 2.476 177.641 174.990 0.293 0.000 1.412 174 C CA 1.467 60.594 59.018 0.181 0.000 1.786 174 C CB -1.825 25.929 27.740 0.024 0.000 1.835 174 C HN 0.492 nan 8.230 nan 0.000 0.533 175 Y N 0.641 121.011 120.300 0.117 0.000 2.569 175 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 175 Y C 1.976 177.698 175.900 -0.297 0.000 1.144 175 Y CA -0.041 58.080 58.100 0.034 0.000 1.321 175 Y CB -0.292 38.245 38.460 0.128 0.000 0.982 175 Y HN 0.507 nan 8.280 nan 0.000 0.558 179 I N 2.056 122.550 120.570 -0.126 0.000 2.163 179 I HA 0.012 4.182 4.170 -0.000 0.000 0.240 179 I C -0.239 175.848 176.117 -0.051 0.000 1.081 179 I CA 1.064 62.323 61.300 -0.069 0.000 1.353 179 I CB -1.822 36.121 38.000 -0.095 0.000 1.054 179 I HN 0.018 nan 8.210 nan 0.000 0.407 180 P HA -0.094 nan 4.420 nan 0.000 0.218 180 P C 2.220 179.456 177.300 -0.107 0.000 1.148 180 P CA 0.997 64.010 63.100 -0.146 0.000 0.822 180 P CB 0.080 31.664 31.700 -0.194 0.000 0.784 181 V N -0.443 119.447 119.914 -0.040 0.000 2.515 181 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 181 V C 2.454 178.611 176.094 0.105 0.000 1.058 181 V CA 2.436 64.751 62.300 0.025 0.000 1.064 181 V CB -1.623 30.248 31.823 0.079 0.000 0.675 181 V HN 0.181 nan 8.190 nan 0.000 0.461 182 G N -0.337 108.554 108.800 0.152 0.000 2.404 182 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 182 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 182 G C 1.643 176.717 174.900 0.291 0.000 1.189 182 G CA 0.437 45.711 45.100 0.290 0.000 0.789 182 G HN 0.332 nan 8.290 nan 0.000 0.533 183 K N 0.531 121.041 120.400 0.184 0.000 2.001 183 K HA -0.048 4.272 4.320 -0.000 0.000 0.214 183 K C 2.531 179.174 176.600 0.072 0.000 1.050 183 K CA 0.895 57.200 56.287 0.030 0.000 0.934 183 K CB -1.048 31.277 32.500 -0.292 0.000 0.718 183 K HN 0.326 nan 8.250 nan 0.000 0.443 184 L N 0.709 121.865 121.223 -0.113 0.000 2.129 184 L HA -0.221 4.118 4.340 -0.000 0.000 0.212 184 L C 2.593 179.553 176.870 0.150 0.000 1.087 184 L CA 1.201 55.942 54.840 -0.165 0.000 0.757 184 L CB -0.642 41.284 42.059 -0.222 0.000 0.896 184 L HN 0.191 nan 8.230 nan 0.000 0.434 185 A N 0.140 123.103 122.820 0.237 0.000 1.908 185 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 185 A C 2.202 179.985 177.584 0.333 0.000 1.181 185 A CA 1.550 53.823 52.037 0.393 0.000 0.627 185 A CB -0.639 18.588 19.000 0.378 0.000 0.818 185 A HN 0.408 nan 8.150 nan 0.000 0.445 186 L N -2.442 118.944 121.223 0.271 0.000 2.291 186 L HA -0.117 4.222 4.340 -0.000 0.000 0.214 186 L C 2.433 179.461 176.870 0.263 0.000 1.120 186 L CA 0.681 55.636 54.840 0.193 0.000 0.799 186 L CB -0.533 41.578 42.059 0.087 0.000 0.925 186 L HN 0.392 nan 8.230 nan 0.000 0.446 187 Y N 0.908 121.314 120.300 0.177 0.000 2.114 187 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 187 Y C 2.780 178.670 175.900 -0.016 0.000 1.165 187 Y CA 1.980 60.151 58.100 0.120 0.000 1.148 187 Y CB -0.684 37.820 38.460 0.075 0.000 0.972 187 Y HN 0.126 nan 8.280 nan 0.000 0.504 188 T N -0.683 113.923 114.554 0.086 0.000 2.684 188 T HA -0.054 4.295 4.350 -0.000 0.000 0.253 188 T C 2.196 176.840 174.700 -0.094 0.000 1.057 188 T CA 1.258 63.246 62.100 -0.187 0.000 1.162 188 T CB -0.839 67.589 68.868 -0.733 0.000 0.868 188 T HN 0.333 nan 8.240 nan 0.000 0.409 189 A N 0.287 123.110 122.820 0.006 0.000 1.948 189 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 189 A C 2.508 180.083 177.584 -0.015 0.000 1.177 189 A CA 1.869 53.940 52.037 0.058 0.000 0.636 189 A CB -1.127 17.943 19.000 0.118 0.000 0.815 189 A HN 0.661 nan 8.150 nan 0.000 0.449 190 C N -2.763 116.507 119.300 -0.050 0.000 2.609 190 C HA 0.362 4.821 4.460 -0.000 0.000 0.305 190 C C 2.721 177.634 174.990 -0.129 0.000 1.319 190 C CA 0.118 59.060 59.018 -0.128 0.000 1.793 190 C CB -0.594 27.007 27.740 -0.230 0.000 2.260 190 C HN 0.662 nan 8.230 nan 0.000 0.535 191 G N -0.548 108.190 108.800 -0.103 0.000 2.719 191 G HA2 0.393 4.353 3.960 -0.000 0.000 0.211 191 G HA3 0.393 4.353 3.960 -0.000 0.000 0.211 191 G C 1.290 176.143 174.900 -0.078 0.000 1.140 191 G CA 0.984 46.014 45.100 -0.117 0.000 0.790 191 G HN 0.904 nan 8.290 nan 0.000 0.529 192 G N -0.755 108.018 108.800 -0.046 0.000 2.141 192 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 192 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 192 G C 0.260 175.159 174.900 -0.000 0.000 0.982 192 G CA 0.129 45.225 45.100 -0.007 0.000 0.662 192 G HN 0.745 nan 8.290 nan 0.000 0.527 193 V N 0.958 120.853 119.914 -0.032 0.000 2.637 193 V HA 0.235 4.355 4.120 -0.000 0.000 0.296 193 V C 1.126 177.160 176.094 -0.100 0.000 1.046 193 V CA -0.081 62.210 62.300 -0.016 0.000 1.066 193 V CB 1.236 33.104 31.823 0.075 0.000 0.968 193 V HN 0.342 nan 8.190 nan 0.000 0.483 194 K N 6.340 126.696 120.400 -0.073 0.000 2.402 194 K HA 0.110 4.430 4.320 -0.000 0.000 0.285 194 K C -1.632 174.840 176.600 -0.214 0.000 1.054 194 K CA -1.061 55.119 56.287 -0.179 0.000 1.001 194 K CB 0.604 33.124 32.500 0.033 0.000 0.946 194 K HN 0.426 nan 8.250 nan 0.000 0.473 195 P HA -0.237 nan 4.420 nan 0.000 0.216 195 P C 0.878 178.183 177.300 0.009 0.000 1.157 195 P CA 1.274 64.260 63.100 -0.190 0.000 0.880 195 P CB 0.068 31.655 31.700 -0.188 0.000 0.791 196 H N -0.562 118.467 119.070 -0.068 0.000 2.518 196 H HA -0.057 4.499 4.556 -0.000 0.000 0.289 196 H C 1.156 176.446 175.328 -0.064 0.000 1.051 196 H CA 0.885 56.871 56.048 -0.104 0.000 1.280 196 H CB 0.230 29.857 29.762 -0.226 0.000 1.380 196 H HN 0.290 nan 8.280 nan 0.000 0.566 197 Q N -0.429 119.367 119.800 -0.006 0.000 2.247 197 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 197 Q C -0.101 175.834 176.000 -0.109 0.000 0.872 197 Q CA -0.192 55.572 55.803 -0.065 0.000 0.951 197 Q CB 0.966 29.693 28.738 -0.020 0.000 1.099 197 Q HN 0.258 nan 8.270 nan 0.000 0.501 198 C N 1.087 120.327 119.300 -0.100 0.000 2.411 198 C HA 0.682 5.142 4.460 -0.000 0.000 0.330 198 C C -0.419 174.455 174.990 -0.193 0.000 1.224 198 C CA -1.070 57.851 59.018 -0.162 0.000 1.770 198 C CB 0.881 28.516 27.740 -0.175 0.000 2.297 198 C HN 0.354 nan 8.230 nan 0.000 0.507 199 L N 5.601 126.633 121.223 -0.319 0.000 2.372 199 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 199 L C -2.576 174.036 176.870 -0.431 0.000 0.989 199 L CA -1.605 52.955 54.840 -0.467 0.000 0.841 199 L CB 1.698 43.333 42.059 -0.706 0.000 1.225 199 L HN 0.465 nan 8.230 nan 0.000 0.414 200 P HA 0.315 nan 4.420 nan 0.000 0.286 200 P C -1.044 176.019 177.300 -0.395 0.000 1.269 200 P CA -0.111 62.790 63.100 -0.332 0.000 0.787 200 P CB 2.074 33.634 31.700 -0.233 0.000 0.920 204 D N 2.364 122.739 120.400 -0.041 0.000 2.339 204 D HA 0.360 5.000 4.640 -0.000 0.000 0.241 204 D C 0.649 176.948 176.300 -0.002 0.000 1.183 204 D CA -0.046 53.953 54.000 -0.003 0.000 0.859 204 D CB 1.824 42.643 40.800 0.032 0.000 1.067 204 D HN 0.294 nan 8.370 nan 0.000 0.484 205 V N 1.653 121.588 119.914 0.035 0.000 3.276 205 V HA 0.674 4.794 4.120 -0.000 0.000 0.319 205 V C 0.818 177.003 176.094 0.151 0.000 1.427 205 V CA 0.409 62.756 62.300 0.079 0.000 1.102 205 V CB -0.254 31.670 31.823 0.168 0.000 1.020 205 V HN 0.695 nan 8.190 nan 0.000 0.456 206 G N -0.274 108.581 108.800 0.092 0.000 2.373 206 G HA2 0.301 4.261 3.960 -0.000 0.000 0.634 206 G HA3 0.301 4.261 3.960 -0.000 0.000 0.634 206 G C -0.495 174.447 174.900 0.071 0.000 1.267 206 G CA 0.036 45.206 45.100 0.118 0.000 1.008 206 G HN 1.158 nan 8.290 nan 0.000 0.497 207 T N -1.155 113.423 114.554 0.041 0.000 3.012 207 T HA 0.561 4.911 4.350 -0.000 0.000 0.330 207 T C -0.880 173.780 174.700 -0.067 0.000 1.321 207 T CA 0.194 62.268 62.100 -0.043 0.000 1.067 207 T CB 1.689 70.484 68.868 -0.122 0.000 1.235 207 T HN 0.424 nan 8.240 nan 0.000 0.479 208 D N 2.171 122.524 120.400 -0.078 0.000 2.340 208 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 208 D C 0.354 176.594 176.300 -0.101 0.000 1.081 208 D CA -0.021 53.934 54.000 -0.074 0.000 0.842 208 D CB 0.238 41.001 40.800 -0.061 0.000 0.934 208 D HN 0.406 nan 8.370 nan 0.000 0.511 209 N N 2.139 120.752 118.700 -0.146 0.000 2.402 209 N HA -0.054 4.686 4.740 -0.000 0.000 0.259 209 N C 1.073 176.469 175.510 -0.190 0.000 1.167 209 N CA 0.127 53.076 53.050 -0.168 0.000 0.949 209 N CB 0.746 39.105 38.487 -0.214 0.000 1.212 209 N HN -0.092 nan 8.380 nan 0.000 0.493 210 E N 1.975 122.096 120.200 -0.133 0.000 2.160 210 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 210 E C 1.041 177.559 176.600 -0.137 0.000 0.991 210 E CA 1.290 57.619 56.400 -0.118 0.000 0.810 210 E CB -0.117 29.537 29.700 -0.078 0.000 0.742 210 E HN 0.610 nan 8.360 nan 0.000 0.466 211 T N 1.762 116.231 114.554 -0.141 0.000 2.708 211 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 211 T C 2.144 176.725 174.700 -0.198 0.000 1.037 211 T CA 0.814 62.834 62.100 -0.133 0.000 1.146 211 T CB -0.214 68.589 68.868 -0.109 0.000 0.865 211 T HN 0.103 nan 8.240 nan 0.000 0.435 212 L N 0.570 121.597 121.223 -0.326 0.000 2.046 212 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 212 L C 2.487 179.018 176.870 -0.564 0.000 1.077 212 L CA 1.159 55.661 54.840 -0.564 0.000 0.747 212 L CB -0.726 40.776 42.059 -0.929 0.000 0.896 212 L HN 0.257 nan 8.230 nan 0.000 0.432 213 L N -0.307 120.645 121.223 -0.452 0.000 2.187 213 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 213 L C 2.379 179.164 176.870 -0.142 0.000 1.100 213 L CA 1.418 56.088 54.840 -0.283 0.000 0.765 213 L CB -0.452 41.498 42.059 -0.181 0.000 0.904 213 L HN 0.262 nan 8.230 nan 0.000 0.437 214 K N -0.805 119.519 120.400 -0.125 0.000 2.356 214 K HA -0.010 4.309 4.320 -0.000 0.000 0.195 214 K C 0.351 176.931 176.600 -0.034 0.000 1.037 214 K CA -0.149 56.102 56.287 -0.061 0.000 1.014 214 K CB 0.071 32.540 32.500 -0.051 0.000 0.815 214 K HN 0.087 nan 8.250 nan 0.000 0.507 215 D N 2.124 122.493 120.400 -0.053 0.000 2.434 215 D HA -0.026 4.614 4.640 -0.000 0.000 0.252 215 D C -1.378 174.967 176.300 0.076 0.000 1.185 215 D CA -1.705 52.304 54.000 0.015 0.000 0.886 215 D CB 1.146 41.949 40.800 0.006 0.000 1.148 215 D HN -0.029 nan 8.370 nan 0.000 0.483 216 P HA -0.106 nan 4.420 nan 0.000 0.226 216 P C 1.141 178.497 177.300 0.093 0.000 1.153 216 P CA 0.776 63.918 63.100 0.069 0.000 0.777 216 P CB 0.318 32.045 31.700 0.046 0.000 0.794 217 L N -2.604 118.709 121.223 0.149 0.000 2.585 217 L HA 0.144 4.484 4.340 -0.000 0.000 0.226 217 L C 1.161 178.200 176.870 0.281 0.000 1.113 217 L CA -0.544 54.398 54.840 0.170 0.000 0.876 217 L CB -0.697 41.477 42.059 0.191 0.000 1.072 217 L HN -0.098 nan 8.230 nan 0.000 0.468 218 Y N 2.573 122.966 120.300 0.156 0.000 2.810 218 Y HA -0.120 4.430 4.550 -0.000 0.000 0.332 218 Y C 1.352 177.324 175.900 0.119 0.000 1.243 218 Y CA 0.067 58.248 58.100 0.135 0.000 1.537 218 Y CB 0.457 38.850 38.460 -0.111 0.000 1.265 218 Y HN 0.127 nan 8.280 nan 0.000 0.572 219 I N 2.742 123.110 120.570 -0.335 0.000 3.883 219 I HA 0.433 4.603 4.170 -0.000 0.000 0.326 219 I C 0.954 176.694 176.117 -0.628 0.000 1.283 219 I CA 0.133 61.175 61.300 -0.431 0.000 1.161 219 I CB -0.224 37.580 38.000 -0.327 0.000 1.012 219 I HN 0.615 nan 8.210 nan 0.000 0.421 220 G N 1.647 109.668 108.800 -1.299 0.000 2.583 220 G HA2 0.568 4.528 3.960 -0.000 0.000 0.280 220 G HA3 0.568 4.528 3.960 -0.000 0.000 0.280 220 G C -0.461 174.273 174.900 -0.277 0.000 1.376 220 G CA -0.915 43.762 45.100 -0.706 0.000 1.043 220 G HN 0.118 nan 8.290 nan 0.000 0.538 221 L N 0.423 121.605 121.223 -0.069 0.000 2.410 221 L HA 0.215 4.555 4.340 -0.000 0.000 0.273 221 L C 0.982 177.851 176.870 -0.001 0.000 1.152 221 L CA -0.061 54.706 54.840 -0.121 0.000 0.855 221 L CB 0.827 42.679 42.059 -0.344 0.000 1.129 221 L HN 0.410 nan 8.230 nan 0.000 0.463 222 R N 4.195 124.679 120.500 -0.027 0.000 4.496 222 R HA 0.164 4.503 4.340 -0.000 0.000 0.211 222 R C -0.545 175.787 176.300 0.053 0.000 1.738 222 R CA -0.080 56.047 56.100 0.044 0.000 1.528 222 R CB -0.540 29.799 30.300 0.066 0.000 1.414 222 R HN 0.672 nan 8.270 nan 0.000 0.812 223 H N -1.853 117.255 119.070 0.064 0.000 3.042 223 H HA 0.313 4.869 4.556 -0.000 0.000 0.346 223 H C -0.861 174.473 175.328 0.010 0.000 1.294 223 H CA -1.337 54.732 56.048 0.035 0.000 1.141 223 H CB 1.050 30.851 29.762 0.066 0.000 1.872 223 H HN -0.206 nan 8.280 nan 0.000 0.541 224 K N 2.023 122.539 120.400 0.193 0.000 2.494 224 K HA 0.053 4.373 4.320 -0.000 0.000 0.273 224 K C 0.322 177.005 176.600 0.139 0.000 0.970 224 K CA -0.102 56.239 56.287 0.090 0.000 0.963 224 K CB 0.654 33.163 32.500 0.015 0.000 0.913 224 K HN 0.578 nan 8.250 nan 0.000 0.502 225 R N 1.398 121.938 120.500 0.065 0.000 2.570 225 R HA 0.105 4.445 4.340 -0.000 0.000 0.277 225 R C 0.475 176.784 176.300 0.016 0.000 1.039 225 R CA -0.005 56.127 56.100 0.054 0.000 1.065 225 R CB 0.111 30.397 30.300 -0.024 0.000 0.964 225 R HN 0.457 nan 8.270 nan 0.000 0.428 226 I N 4.108 124.703 120.570 0.041 0.000 2.371 226 I HA 0.153 4.322 4.170 -0.000 0.000 0.290 226 I C 0.788 176.922 176.117 0.028 0.000 1.028 226 I CA 0.022 61.331 61.300 0.016 0.000 1.345 226 I CB 0.687 38.703 38.000 0.028 0.000 1.407 226 I HN 0.495 nan 8.210 nan 0.000 0.501 227 R N 3.578 124.074 120.500 -0.007 0.000 3.055 227 R HA 0.809 5.148 4.340 -0.000 0.000 0.231 227 R C 0.339 176.664 176.300 0.042 0.000 1.443 227 R CA -0.506 55.572 56.100 -0.036 0.000 1.063 227 R CB 0.756 31.003 30.300 -0.089 0.000 1.514 227 R HN 0.766 nan 8.270 nan 0.000 0.510 228 G N 0.479 109.304 108.800 0.042 0.000 2.542 228 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.235 228 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.235 228 G C 0.426 175.399 174.900 0.123 0.000 1.286 228 G CA 0.491 45.632 45.100 0.068 0.000 0.904 228 G HN 0.524 nan 8.290 nan 0.000 0.577 229 Q N -0.044 119.812 119.800 0.094 0.000 2.167 229 Q HA 0.273 4.613 4.340 -0.000 0.000 0.202 229 Q C 3.012 179.080 176.000 0.113 0.000 0.970 229 Q CA 3.100 58.963 55.803 0.099 0.000 0.855 229 Q CB -0.752 28.026 28.738 0.068 0.000 0.911 229 Q HN 1.390 nan 8.270 nan 0.000 0.438 230 A N -0.705 122.181 122.820 0.110 0.000 1.902 230 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 230 A C 1.972 179.636 177.584 0.134 0.000 1.181 230 A CA 1.578 53.677 52.037 0.103 0.000 0.623 230 A CB -1.038 18.015 19.000 0.089 0.000 0.818 230 A HN 0.599 nan 8.150 nan 0.000 0.443 231 Y N 1.084 121.414 120.300 0.050 0.000 2.145 231 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 231 Y C 1.909 177.872 175.900 0.105 0.000 1.145 231 Y CA 2.099 60.240 58.100 0.068 0.000 1.148 231 Y CB -0.245 38.255 38.460 0.067 0.000 0.981 231 Y HN 0.358 nan 8.280 nan 0.000 0.507 232 D N 0.225 120.757 120.400 0.219 0.000 2.123 232 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 232 D C 1.776 178.132 176.300 0.094 0.000 0.992 232 D CA 1.740 55.834 54.000 0.157 0.000 0.833 232 D CB -0.415 40.488 40.800 0.172 0.000 0.954 232 D HN 0.471 nan 8.370 nan 0.000 0.455 233 D N 0.055 120.503 120.400 0.080 0.000 2.117 233 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 233 D C 2.214 178.539 176.300 0.042 0.000 0.987 233 D CA 0.343 54.383 54.000 0.067 0.000 0.829 233 D CB -0.265 40.570 40.800 0.058 0.000 0.961 233 D HN 0.135 nan 8.370 nan 0.000 0.460 234 L N 1.080 122.300 121.223 -0.004 0.000 2.012 234 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 234 L C 2.161 179.017 176.870 -0.024 0.000 1.073 234 L CA 1.374 56.193 54.840 -0.035 0.000 0.748 234 L CB -0.583 41.413 42.059 -0.105 0.000 0.891 234 L HN -0.014 nan 8.230 nan 0.000 0.431 235 L N -0.564 120.615 121.223 -0.073 0.000 2.017 235 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 235 L C 2.377 179.316 176.870 0.114 0.000 1.073 235 L CA 1.717 56.571 54.840 0.023 0.000 0.745 235 L CB -1.707 40.394 42.059 0.070 0.000 0.894 235 L HN 0.339 nan 8.230 nan 0.000 0.432 236 D N -0.372 120.133 120.400 0.176 0.000 2.104 236 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 236 D C 2.101 178.451 176.300 0.083 0.000 0.994 236 D CA 1.063 55.186 54.000 0.205 0.000 0.830 236 D CB 0.017 40.953 40.800 0.226 0.000 0.959 236 D HN 0.384 nan 8.370 nan 0.000 0.452 237 E N -0.524 119.715 120.200 0.064 0.000 2.058 237 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 237 E C 0.972 177.563 176.600 -0.016 0.000 0.997 237 E CA 0.123 56.536 56.400 0.022 0.000 0.801 237 E CB -0.107 29.609 29.700 0.026 0.000 0.746 237 E HN 0.113 nan 8.360 nan 0.000 0.450 241 A N 2.058 124.709 122.820 -0.282 0.000 1.873 241 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 241 A C 2.330 179.654 177.584 -0.433 0.000 1.193 241 A CA 2.431 54.289 52.037 -0.298 0.000 0.629 241 A CB -1.006 17.844 19.000 -0.249 0.000 0.826 241 A HN 0.137 nan 8.150 nan 0.000 0.447 242 V N 0.543 120.105 119.914 -0.586 0.000 2.332 242 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 242 V C 3.003 178.845 176.094 -0.421 0.000 1.055 242 V CA 2.571 64.514 62.300 -0.595 0.000 1.038 242 V CB -1.210 30.146 31.823 -0.778 0.000 0.651 242 V HN 0.891 nan 8.190 nan 0.000 0.450 243 T N -3.767 110.559 114.554 -0.381 0.000 2.942 243 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 243 T C 1.950 176.562 174.700 -0.148 0.000 1.062 243 T CA 1.401 63.373 62.100 -0.214 0.000 1.139 243 T CB -0.192 68.570 68.868 -0.178 0.000 0.883 243 T HN 0.366 nan 8.240 nan 0.000 0.468 244 S N 1.161 116.749 115.700 -0.187 0.000 2.387 244 S HA 0.061 4.531 4.470 -0.000 0.000 0.226 244 S C 2.134 176.630 174.600 -0.173 0.000 1.026 244 S CA 1.006 59.124 58.200 -0.135 0.000 0.972 244 S CB -0.241 62.884 63.200 -0.126 0.000 0.814 244 S HN 0.555 nan 8.310 nan 0.000 0.477 245 R N -0.061 120.242 120.500 -0.328 0.000 2.062 245 R HA 0.060 4.399 4.340 -0.000 0.000 0.226 245 R C 1.443 177.562 176.300 -0.302 0.000 1.125 245 R CA 1.277 57.120 56.100 -0.427 0.000 0.966 245 R CB -0.169 29.651 30.300 -0.800 0.000 0.861 245 R HN 0.498 nan 8.270 nan 0.000 0.433 246 Y N -0.640 119.608 120.300 -0.087 0.000 2.478 246 Y HA 0.347 4.896 4.550 -0.000 0.000 0.261 246 Y C 0.966 176.836 175.900 -0.051 0.000 1.127 246 Y CA -0.340 57.718 58.100 -0.070 0.000 1.288 246 Y CB 1.080 39.476 38.460 -0.106 0.000 1.084 246 Y HN 0.376 nan 8.280 nan 0.000 0.530 250 C N 3.160 122.477 119.300 0.027 0.000 2.633 250 C HA 0.224 4.684 4.460 -0.000 0.000 0.415 250 C C 1.037 176.041 174.990 0.023 0.000 1.393 250 C CA -0.161 58.868 59.018 0.019 0.000 1.700 250 C CB -1.093 26.662 27.740 0.025 0.000 2.541 250 C HN 0.235 nan 8.230 nan 0.000 0.603 251 L N 7.116 128.365 121.223 0.043 0.000 2.319 251 L HA 0.475 4.815 4.340 -0.000 0.000 0.280 251 L C -0.678 176.230 176.870 0.063 0.000 1.099 251 L CA -0.230 54.673 54.840 0.104 0.000 0.828 251 L CB 0.662 42.821 42.059 0.165 0.000 1.150 251 L HN 0.643 nan 8.230 nan 0.000 0.442 252 I N 5.023 125.635 120.570 0.071 0.000 2.382 252 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 252 I C 0.025 176.102 176.117 -0.067 0.000 1.007 252 I CA 0.047 61.311 61.300 -0.060 0.000 1.142 252 I CB 1.567 39.486 38.000 -0.136 0.000 1.289 252 I HN 0.534 nan 8.210 nan 0.000 0.453 253 Q N 6.204 125.892 119.800 -0.187 0.000 2.398 253 Q HA 0.418 4.758 4.340 -0.000 0.000 0.251 253 Q C -1.222 174.550 176.000 -0.379 0.000 0.999 253 Q CA -0.672 54.910 55.803 -0.367 0.000 0.874 253 Q CB 0.674 29.229 28.738 -0.305 0.000 1.215 253 Q HN 0.405 nan 8.270 nan 0.000 0.470 254 F N 2.614 122.331 119.950 -0.388 0.000 2.456 254 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 254 F C 0.542 176.201 175.800 -0.234 0.000 1.095 254 F CA 0.072 57.875 58.000 -0.327 0.000 1.216 254 F CB 0.926 39.650 39.000 -0.459 0.000 1.125 254 F HN 0.532 nan 8.300 nan 0.000 0.549 255 E N 1.742 122.006 120.200 0.106 0.000 2.308 255 E HA 0.277 4.626 4.350 -0.000 0.000 0.275 255 E C -1.296 175.434 176.600 0.217 0.000 0.890 255 E CA -0.603 55.844 56.400 0.079 0.000 0.754 255 E CB 0.963 30.634 29.700 -0.048 0.000 1.207 255 E HN 0.468 nan 8.360 nan 0.000 0.426 256 D N 2.624 123.105 120.400 0.136 0.000 2.735 256 D HA -0.232 4.408 4.640 -0.000 0.000 0.235 256 D C -0.884 175.494 176.300 0.131 0.000 1.175 256 D CA 1.065 55.123 54.000 0.096 0.000 0.683 256 D CB -1.022 39.778 40.800 0.000 0.000 1.008 256 D HN 0.191 nan 8.370 nan 0.000 0.416 257 F N 0.240 120.187 119.950 -0.006 0.000 2.450 257 F HA 0.629 5.156 4.527 -0.000 0.000 0.328 257 F C 1.146 176.940 175.800 -0.010 0.000 1.068 257 F CA -0.770 57.243 58.000 0.023 0.000 1.007 257 F CB 0.870 39.917 39.000 0.079 0.000 1.251 257 F HN 0.042 nan 8.300 nan 0.000 0.492 258 A N 1.881 124.789 122.820 0.147 0.000 2.366 258 A HA 0.173 4.493 4.320 -0.000 0.000 0.249 258 A C 1.211 178.854 177.584 0.099 0.000 1.084 258 A CA 0.077 52.159 52.037 0.075 0.000 0.794 258 A CB -0.147 18.864 19.000 0.018 0.000 1.034 258 A HN 0.947 nan 8.150 nan 0.000 0.491 259 N N 0.888 119.641 118.700 0.087 0.000 2.096 259 N HA -0.307 4.433 4.740 -0.000 0.000 0.198 259 N C 1.856 177.503 175.510 0.227 0.000 1.017 259 N CA 3.519 56.662 53.050 0.155 0.000 0.889 259 N CB -0.379 38.198 38.487 0.151 0.000 1.081 259 N HN 0.804 nan 8.380 nan 0.000 0.549 260 A N 0.217 123.136 122.820 0.166 0.000 1.869 260 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 260 A C 2.069 179.744 177.584 0.152 0.000 1.203 260 A CA 2.242 54.368 52.037 0.149 0.000 0.638 260 A CB -1.140 17.900 19.000 0.066 0.000 0.831 260 A HN 0.559 nan 8.150 nan 0.000 0.450 261 N N 0.236 119.016 118.700 0.133 0.000 2.104 261 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 261 N C 1.934 177.500 175.510 0.094 0.000 1.024 261 N CA 1.673 54.834 53.050 0.184 0.000 0.853 261 N CB -0.780 37.907 38.487 0.334 0.000 1.008 261 N HN 0.512 nan 8.380 nan 0.000 0.424 262 A N 0.784 123.629 122.820 0.043 0.000 1.873 262 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 262 A C 2.159 179.562 177.584 -0.300 0.000 1.193 262 A CA 1.365 53.284 52.037 -0.198 0.000 0.629 262 A CB -1.112 17.730 19.000 -0.262 0.000 0.826 262 A HN 0.236 nan 8.150 nan 0.000 0.447 263 F N 0.039 119.953 119.950 -0.060 0.000 2.084 263 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 263 F C 2.662 178.420 175.800 -0.071 0.000 1.111 263 F CA 1.930 59.893 58.000 -0.063 0.000 1.224 263 F CB -0.347 38.627 39.000 -0.045 0.000 0.991 263 F HN 0.320 nan 8.300 nan 0.000 0.471 264 R N 0.907 121.484 120.500 0.127 0.000 2.081 264 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 264 R C 1.950 178.215 176.300 -0.059 0.000 1.131 264 R CA 1.764 57.879 56.100 0.026 0.000 0.960 264 R CB -1.122 29.187 30.300 0.015 0.000 0.856 264 R HN 0.321 nan 8.270 nan 0.000 0.436 265 L N 0.563 121.722 121.223 -0.108 0.000 2.046 265 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 265 L C 2.559 179.255 176.870 -0.290 0.000 1.077 265 L CA 0.822 55.536 54.840 -0.210 0.000 0.747 265 L CB -0.560 41.300 42.059 -0.332 0.000 0.896 265 L HN 0.264 nan 8.230 nan 0.000 0.432 266 L N -0.538 120.494 121.223 -0.319 0.000 2.012 266 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 266 L C 2.680 179.526 176.870 -0.040 0.000 1.073 266 L CA 1.996 56.710 54.840 -0.210 0.000 0.748 266 L CB -1.085 40.870 42.059 -0.173 0.000 0.891 266 L HN 0.306 nan 8.230 nan 0.000 0.431 267 H N -0.039 118.977 119.070 -0.089 0.000 2.457 267 H HA -0.172 4.384 4.556 -0.000 0.000 0.294 267 H C 2.149 177.398 175.328 -0.132 0.000 1.064 267 H CA 1.856 57.865 56.048 -0.065 0.000 1.330 267 H CB 0.233 29.973 29.762 -0.036 0.000 1.395 267 H HN 0.455 nan 8.280 nan 0.000 0.541 268 K N -0.419 119.935 120.400 -0.078 0.000 2.155 268 K HA -0.108 4.211 4.320 -0.000 0.000 0.203 268 K C 0.971 177.317 176.600 -0.423 0.000 1.052 268 K CA 1.184 57.277 56.287 -0.323 0.000 0.948 268 K CB 0.124 32.229 32.500 -0.659 0.000 0.728 268 K HN 0.313 nan 8.250 nan 0.000 0.448 269 Y N -1.093 119.240 120.300 0.055 0.000 2.430 269 Y HA 0.239 4.789 4.550 -0.000 0.000 0.248 269 Y C 1.961 177.923 175.900 0.103 0.000 1.108 269 Y CA -0.552 57.628 58.100 0.134 0.000 1.264 269 Y CB 0.214 38.890 38.460 0.360 0.000 1.172 269 Y HN -0.088 nan 8.280 nan 0.000 0.520 270 R N 1.287 121.878 120.500 0.151 0.000 2.159 270 R HA -0.241 4.099 4.340 -0.000 0.000 0.249 270 R C 1.145 177.502 176.300 0.094 0.000 1.136 270 R CA 2.396 58.572 56.100 0.126 0.000 0.951 270 R CB -0.150 30.154 30.300 0.006 0.000 0.876 270 R HN 0.346 nan 8.270 nan 0.000 0.440 271 N N -0.293 118.354 118.700 -0.087 0.000 2.373 271 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 271 N C 1.246 176.466 175.510 -0.484 0.000 1.082 271 N CA 0.516 53.373 53.050 -0.323 0.000 0.885 271 N CB 0.295 38.602 38.487 -0.301 0.000 0.977 271 N HN 0.312 nan 8.380 nan 0.000 0.462 272 K N -0.363 119.918 120.400 -0.200 0.000 2.202 272 K HA 0.062 4.382 4.320 -0.000 0.000 0.201 272 K C -0.116 176.382 176.600 -0.170 0.000 1.051 272 K CA 0.638 56.742 56.287 -0.305 0.000 0.977 272 K CB 0.408 32.579 32.500 -0.547 0.000 0.792 272 K HN 0.017 nan 8.250 nan 0.000 0.469 273 Y N -1.625 118.892 120.300 0.362 0.000 2.662 273 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 273 Y C -0.593 175.450 175.900 0.237 0.000 1.066 273 Y CA -1.551 56.702 58.100 0.255 0.000 1.116 273 Y CB 1.185 39.740 38.460 0.158 0.000 1.308 273 Y HN -0.195 nan 8.280 nan 0.000 0.502 274 C N 2.327 121.784 119.300 0.261 0.000 2.218 274 C HA 0.604 5.063 4.460 -0.000 0.000 0.353 274 C C 0.086 175.235 174.990 0.265 0.000 1.070 274 C CA 0.263 59.375 59.018 0.157 0.000 1.497 274 C CB -2.157 25.609 27.740 0.043 0.000 1.951 274 C HN 0.707 nan 8.230 nan 0.000 0.493 275 T N 4.304 119.076 114.554 0.364 0.000 2.843 275 T HA 0.811 5.161 4.350 -0.000 0.000 0.302 275 T C -1.076 173.956 174.700 0.553 0.000 1.232 275 T CA -0.396 61.968 62.100 0.440 0.000 1.009 275 T CB 1.424 70.570 68.868 0.463 0.000 1.254 275 T HN 1.051 nan 8.240 nan 0.000 0.504 276 F N 0.883 121.023 119.950 0.317 0.000 2.741 276 F HA 0.629 5.155 4.527 -0.000 0.000 0.311 276 F C -1.568 174.378 175.800 0.243 0.000 1.149 276 F CA -1.170 56.997 58.000 0.279 0.000 0.930 276 F CB 1.282 40.533 39.000 0.420 0.000 1.312 276 F HN 0.508 nan 8.300 nan 0.000 0.450 277 N N 2.299 121.022 118.700 0.038 0.000 2.469 277 N HA 0.125 4.865 4.740 -0.000 0.000 0.253 277 N C 0.044 175.492 175.510 -0.104 0.000 0.970 277 N CA -0.064 52.895 53.050 -0.153 0.000 0.940 277 N CB 1.355 39.730 38.487 -0.188 0.000 1.128 277 N HN 0.949 nan 8.380 nan 0.000 0.503 278 D N 2.651 122.916 120.400 -0.227 0.000 2.133 278 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 278 D C 0.630 176.987 176.300 0.095 0.000 0.997 278 D CA 1.479 55.521 54.000 0.069 0.000 0.840 278 D CB 0.345 41.154 40.800 0.016 0.000 0.947 278 D HN 0.575 nan 8.370 nan 0.000 0.452 279 D N -0.587 119.819 120.400 0.009 0.000 2.219 279 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 279 D C 2.151 178.430 176.300 -0.035 0.000 0.970 279 D CA 0.578 54.580 54.000 0.003 0.000 0.851 279 D CB 0.380 41.167 40.800 -0.021 0.000 0.943 279 D HN 0.408 nan 8.370 nan 0.000 0.488 280 I N 0.267 120.776 120.570 -0.102 0.000 2.685 280 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 280 I C 2.232 178.276 176.117 -0.122 0.000 1.102 280 I CA 0.482 61.703 61.300 -0.131 0.000 1.442 280 I CB 0.085 37.928 38.000 -0.261 0.000 1.194 280 I HN -0.198 nan 8.210 nan 0.000 0.448 281 Q N 0.538 120.211 119.800 -0.212 0.000 2.259 281 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 281 Q C 2.241 177.918 176.000 -0.538 0.000 0.938 281 Q CA 1.114 56.572 55.803 -0.575 0.000 0.872 281 Q CB -0.160 27.917 28.738 -1.101 0.000 0.971 281 Q HN 0.523 nan 8.270 nan 0.000 0.494 282 G N 0.372 109.120 108.800 -0.087 0.000 2.402 282 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 282 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 282 G C 1.464 176.463 174.900 0.164 0.000 1.162 282 G CA 1.375 46.602 45.100 0.213 0.000 0.777 282 G HN 0.317 nan 8.290 nan 0.000 0.539 283 T N 0.953 115.576 114.554 0.115 0.000 2.737 283 T HA 0.039 4.389 4.350 -0.000 0.000 0.265 283 T C 2.732 177.497 174.700 0.109 0.000 1.038 283 T CA 2.099 64.266 62.100 0.111 0.000 1.144 283 T CB -0.520 68.405 68.868 0.095 0.000 0.866 283 T HN 0.303 nan 8.240 nan 0.000 0.434 284 A N 0.581 123.446 122.820 0.075 0.000 1.892 284 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 284 A C 2.694 180.362 177.584 0.141 0.000 1.188 284 A CA 2.665 54.764 52.037 0.104 0.000 0.631 284 A CB -1.502 17.524 19.000 0.043 0.000 0.822 284 A HN 0.575 nan 8.150 nan 0.000 0.447 285 S N -1.152 114.633 115.700 0.142 0.000 2.353 285 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 285 S C 1.969 176.681 174.600 0.187 0.000 1.035 285 S CA 1.757 60.084 58.200 0.212 0.000 1.025 285 S CB -0.605 62.794 63.200 0.331 0.000 0.902 285 S HN 0.566 nan 8.310 nan 0.000 0.440 286 V N 1.626 121.639 119.914 0.165 0.000 2.515 286 V HA -0.017 4.103 4.120 -0.000 0.000 0.250 286 V C 2.511 178.719 176.094 0.190 0.000 1.058 286 V CA 1.960 64.348 62.300 0.146 0.000 1.064 286 V CB -0.983 30.857 31.823 0.029 0.000 0.675 286 V HN 0.582 nan 8.190 nan 0.000 0.461 287 A N -0.579 122.336 122.820 0.159 0.000 1.898 287 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 287 A C 2.293 180.042 177.584 0.275 0.000 1.181 287 A CA 2.067 54.225 52.037 0.200 0.000 0.620 287 A CB -0.683 18.468 19.000 0.252 0.000 0.819 287 A HN 0.438 nan 8.150 nan 0.000 0.442 288 V N -0.161 119.884 119.914 0.219 0.000 2.515 288 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 288 V C 2.991 179.164 176.094 0.132 0.000 1.058 288 V CA 1.632 64.039 62.300 0.179 0.000 1.064 288 V CB -1.150 30.770 31.823 0.161 0.000 0.675 288 V HN 0.601 nan 8.190 nan 0.000 0.461 289 A N 0.757 123.659 122.820 0.138 0.000 1.902 289 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 289 A C 2.413 179.960 177.584 -0.062 0.000 1.181 289 A CA 1.965 54.047 52.037 0.075 0.000 0.623 289 A CB -1.126 17.962 19.000 0.147 0.000 0.818 289 A HN 0.513 nan 8.150 nan 0.000 0.443 290 G N -0.194 108.561 108.800 -0.074 0.000 2.402 290 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.216 290 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.216 290 G C 1.548 176.463 174.900 0.024 0.000 1.162 290 G CA 0.974 45.906 45.100 -0.280 0.000 0.777 290 G HN 0.432 nan 8.290 nan 0.000 0.539 291 L N -0.318 120.996 121.223 0.151 0.000 2.046 291 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 291 L C 2.767 179.616 176.870 -0.035 0.000 1.077 291 L CA 0.263 55.116 54.840 0.022 0.000 0.747 291 L CB -0.566 41.493 42.059 -0.000 0.000 0.896 291 L HN 0.101 nan 8.230 nan 0.000 0.432 292 L N 0.311 121.529 121.223 -0.008 0.000 2.043 292 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 292 L C 2.765 179.616 176.870 -0.032 0.000 1.075 292 L CA 2.128 56.961 54.840 -0.011 0.000 0.752 292 L CB -1.206 40.857 42.059 0.007 0.000 0.891 292 L HN 0.207 nan 8.230 nan 0.000 0.432 293 A N -1.131 121.647 122.820 -0.070 0.000 1.897 293 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 293 A C 2.456 180.008 177.584 -0.054 0.000 1.181 293 A CA 1.422 53.408 52.037 -0.085 0.000 0.620 293 A CB -0.851 18.042 19.000 -0.178 0.000 0.821 293 A HN 0.374 nan 8.150 nan 0.000 0.443 294 A N -0.099 122.692 122.820 -0.049 0.000 2.024 294 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 294 A C 2.053 179.634 177.584 -0.004 0.000 1.164 294 A CA 1.397 53.420 52.037 -0.023 0.000 0.643 294 A CB -0.659 18.318 19.000 -0.038 0.000 0.806 294 A HN 0.489 nan 8.150 nan 0.000 0.451 295 L N -1.306 119.911 121.223 -0.010 0.000 2.187 295 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 295 L C 2.486 179.381 176.870 0.041 0.000 1.100 295 L CA 1.250 56.113 54.840 0.039 0.000 0.765 295 L CB -0.352 41.729 42.059 0.037 0.000 0.904 295 L HN 0.334 nan 8.230 nan 0.000 0.437 296 R N -0.669 119.842 120.500 0.018 0.000 2.313 296 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 296 R C 1.702 178.012 176.300 0.017 0.000 0.958 296 R CA 0.502 56.611 56.100 0.016 0.000 1.047 296 R CB 0.157 30.460 30.300 0.004 0.000 0.955 296 R HN 0.400 nan 8.270 nan 0.000 0.481 297 I N -1.249 119.335 120.570 0.024 0.000 3.565 297 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 297 I C 1.804 177.943 176.117 0.035 0.000 1.193 297 I CA 0.702 62.017 61.300 0.025 0.000 1.402 297 I CB 0.260 38.275 38.000 0.026 0.000 1.284 297 I HN 0.111 nan 8.210 nan 0.000 0.454 298 T N -2.073 112.516 114.554 0.057 0.000 3.113 298 T HA 0.027 4.376 4.350 -0.000 0.000 0.256 298 T C 0.819 175.554 174.700 0.057 0.000 1.131 298 T CA -0.055 62.090 62.100 0.075 0.000 1.074 298 T CB -0.094 68.870 68.868 0.160 0.000 0.944 298 T HN 0.133 nan 8.240 nan 0.000 0.516 299 K N 1.787 122.217 120.400 0.050 0.000 3.077 299 K HA -0.170 4.150 4.320 -0.000 0.000 0.264 299 K C -0.496 176.128 176.600 0.040 0.000 1.008 299 K CA 1.046 57.356 56.287 0.037 0.000 0.740 299 K CB -2.351 30.162 32.500 0.022 0.000 1.273 299 K HN 0.854 nan 8.250 nan 0.000 0.477 300 N N -0.713 118.028 118.700 0.070 0.000 3.278 300 N HA 0.452 5.192 4.740 -0.000 0.000 0.307 300 N C -0.650 174.922 175.510 0.104 0.000 1.551 300 N CA -0.999 52.088 53.050 0.063 0.000 0.794 300 N CB 0.826 39.321 38.487 0.013 0.000 1.770 300 N HN 0.002 nan 8.380 nan 0.000 0.612 301 R N -0.585 119.975 120.500 0.100 0.000 2.668 301 R HA 0.389 4.729 4.340 -0.000 0.000 0.279 301 R C 0.662 177.079 176.300 0.195 0.000 0.976 301 R CA -0.926 55.242 56.100 0.115 0.000 0.978 301 R CB 1.458 31.804 30.300 0.076 0.000 1.133 301 R HN 0.468 nan 8.270 nan 0.000 0.484 302 L N 1.472 122.790 121.223 0.157 0.000 2.187 302 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 302 L C 1.562 178.551 176.870 0.197 0.000 1.100 302 L CA 1.933 56.873 54.840 0.167 0.000 0.765 302 L CB -0.153 41.956 42.059 0.084 0.000 0.904 302 L HN 0.606 nan 8.230 nan 0.000 0.437 303 S N -0.773 115.011 115.700 0.140 0.000 2.603 303 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 303 S C 1.233 175.896 174.600 0.105 0.000 0.972 303 S CA 0.709 58.977 58.200 0.113 0.000 0.935 303 S CB -0.349 62.897 63.200 0.077 0.000 0.769 303 S HN 0.527 nan 8.310 nan 0.000 0.536 304 D N 0.216 120.686 120.400 0.117 0.000 2.346 304 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 304 D C 0.306 176.581 176.300 -0.042 0.000 1.001 304 D CA 0.457 54.465 54.000 0.014 0.000 0.871 304 D CB 0.193 40.958 40.800 -0.059 0.000 0.943 304 D HN 0.413 nan 8.370 nan 0.000 0.518 305 H N -0.604 118.499 119.070 0.054 0.000 2.509 305 H HA 0.392 4.948 4.556 -0.000 0.000 0.359 305 H C -0.033 175.353 175.328 0.097 0.000 1.253 305 H CA 0.210 56.294 56.048 0.060 0.000 1.373 305 H CB 0.990 30.776 29.762 0.040 0.000 1.555 305 H HN -0.332 nan 8.280 nan 0.000 0.586 306 T N 1.737 116.442 114.554 0.251 0.000 2.965 306 T HA 0.334 4.683 4.350 -0.000 0.000 0.306 306 T C -0.891 173.956 174.700 0.245 0.000 0.991 306 T CA -0.717 61.539 62.100 0.261 0.000 1.001 306 T CB 0.451 69.453 68.868 0.223 0.000 0.984 306 T HN 0.249 nan 8.240 nan 0.000 0.446 307 V N 4.353 124.434 119.914 0.278 0.000 2.481 307 V HA 0.609 4.728 4.120 -0.000 0.000 0.286 307 V C -0.255 176.001 176.094 0.270 0.000 1.042 307 V CA -0.918 61.485 62.300 0.170 0.000 0.928 307 V CB 1.450 33.342 31.823 0.115 0.000 0.986 307 V HN 0.685 nan 8.190 nan 0.000 0.462 308 L N 5.159 126.440 121.223 0.096 0.000 2.349 308 L HA 0.669 5.009 4.340 -0.000 0.000 0.278 308 L C -1.176 175.736 176.870 0.069 0.000 0.996 308 L CA 0.038 54.984 54.840 0.178 0.000 0.825 308 L CB 1.192 43.302 42.059 0.086 0.000 1.243 308 L HN 0.460 nan 8.230 nan 0.000 0.412 309 F N 3.477 123.518 119.950 0.152 0.000 2.411 309 F HA 0.435 4.961 4.527 -0.000 0.000 0.352 309 F C 0.405 176.290 175.800 0.142 0.000 1.123 309 F CA -0.241 57.842 58.000 0.137 0.000 1.044 309 F CB 1.509 40.548 39.000 0.065 0.000 1.135 309 F HN 0.464 nan 8.300 nan 0.000 0.461 310 Q N 3.337 123.343 119.800 0.344 0.000 2.377 310 Q HA 0.544 4.883 4.340 -0.000 0.000 0.249 310 Q C -0.170 175.966 176.000 0.227 0.000 1.005 310 Q CA -0.188 55.777 55.803 0.270 0.000 0.912 310 Q CB 0.794 29.711 28.738 0.299 0.000 1.223 310 Q HN 0.985 nan 8.270 nan 0.000 0.459 311 G N 1.858 110.765 108.800 0.178 0.000 2.528 311 G HA2 0.183 4.143 3.960 -0.000 0.000 0.681 311 G HA3 0.183 4.143 3.960 -0.000 0.000 0.681 311 G C -0.818 174.132 174.900 0.083 0.000 1.340 311 G CA -0.352 44.823 45.100 0.124 0.000 0.855 311 G HN 0.700 nan 8.290 nan 0.000 0.649 312 A N 0.467 123.299 122.820 0.020 0.000 2.676 312 A HA 0.818 5.138 4.320 -0.000 0.000 0.258 312 A C 0.979 178.539 177.584 -0.039 0.000 0.898 312 A CA 1.097 53.093 52.037 -0.068 0.000 1.087 312 A CB -0.052 18.905 19.000 -0.072 0.000 1.214 312 A HN 2.187 nan 8.150 nan 0.000 0.474 313 G N -0.684 108.129 108.800 0.022 0.000 2.782 313 G HA2 0.424 4.383 3.960 -0.000 0.000 0.201 313 G HA3 0.424 4.383 3.960 -0.000 0.000 0.201 313 G C 0.574 175.583 174.900 0.181 0.000 1.374 313 G CA 0.120 45.282 45.100 0.102 0.000 1.039 313 G HN 0.285 nan 8.290 nan 0.000 0.576 314 E N -0.373 119.944 120.200 0.196 0.000 2.048 314 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 314 E C 2.804 179.438 176.600 0.057 0.000 1.021 314 E CA 1.616 58.057 56.400 0.069 0.000 0.825 314 E CB -0.245 29.381 29.700 -0.124 0.000 0.756 314 E HN 0.392 nan 8.360 nan 0.000 0.454 315 A N 1.317 124.167 122.820 0.051 0.000 1.858 315 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 315 A C 2.405 180.031 177.584 0.070 0.000 1.190 315 A CA 1.933 54.013 52.037 0.072 0.000 0.617 315 A CB -0.954 18.107 19.000 0.102 0.000 0.827 315 A HN 0.318 nan 8.150 nan 0.000 0.443 316 A N -0.120 122.717 122.820 0.028 0.000 1.859 316 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 316 A C 2.201 179.493 177.584 -0.486 0.000 1.198 316 A CA 1.752 53.651 52.037 -0.230 0.000 0.629 316 A CB -0.909 17.957 19.000 -0.224 0.000 0.830 316 A HN 0.494 nan 8.150 nan 0.000 0.446 317 L N -0.712 120.343 121.223 -0.280 0.000 2.079 317 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 317 L C 2.819 179.639 176.870 -0.082 0.000 1.081 317 L CA 1.132 55.821 54.840 -0.252 0.000 0.752 317 L CB -0.907 41.109 42.059 -0.073 0.000 0.896 317 L HN 0.541 nan 8.230 nan 0.000 0.433 318 G N 0.400 109.217 108.800 0.029 0.000 2.414 318 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.215 318 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.215 318 G C 1.572 176.501 174.900 0.049 0.000 1.188 318 G CA 0.682 45.814 45.100 0.052 0.000 0.783 318 G HN 0.271 nan 8.290 nan 0.000 0.537 319 I N 1.573 122.185 120.570 0.069 0.000 2.208 319 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 319 I C 3.320 179.558 176.117 0.202 0.000 1.097 319 I CA 1.048 62.464 61.300 0.194 0.000 1.363 319 I CB -0.292 37.952 38.000 0.406 0.000 1.051 319 I HN 0.251 nan 8.210 nan 0.000 0.413 320 A N 0.894 123.697 122.820 -0.029 0.000 1.883 320 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 320 A C 2.220 179.932 177.584 0.213 0.000 1.186 320 A CA 2.172 54.204 52.037 -0.008 0.000 0.624 320 A CB -0.947 17.679 19.000 -0.623 0.000 0.822 320 A HN 0.531 nan 8.150 nan 0.000 0.444 321 N N 0.028 118.830 118.700 0.171 0.000 2.120 321 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 321 N C 1.792 177.403 175.510 0.169 0.000 1.024 321 N CA 1.460 54.630 53.050 0.200 0.000 0.852 321 N CB -0.225 38.347 38.487 0.141 0.000 1.003 321 N HN 0.492 nan 8.380 nan 0.000 0.424 322 L N 0.955 122.273 121.223 0.157 0.000 2.056 322 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 322 L C 2.400 179.371 176.870 0.168 0.000 1.078 322 L CA 0.749 55.683 54.840 0.157 0.000 0.749 322 L CB -0.365 41.788 42.059 0.157 0.000 0.901 322 L HN 0.209 nan 8.230 nan 0.000 0.433 323 I N -0.688 120.002 120.570 0.201 0.000 2.151 323 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 323 I C 1.559 177.783 176.117 0.178 0.000 1.080 323 I CA 0.686 62.107 61.300 0.202 0.000 1.339 323 I CB -0.316 37.844 38.000 0.266 0.000 1.039 323 I HN -0.024 nan 8.210 nan 0.000 0.409 329 K N 1.754 122.185 120.400 0.052 0.000 2.362 329 K HA -0.094 4.225 4.320 -0.000 0.000 0.200 329 K C 1.497 178.123 176.600 0.043 0.000 1.046 329 K CA 1.221 57.536 56.287 0.046 0.000 0.952 329 K CB 0.249 32.779 32.500 0.051 0.000 0.753 329 K HN 0.148 nan 8.250 nan 0.000 0.466 330 E N -1.578 118.650 120.200 0.047 0.000 2.230 330 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 330 E C 0.827 177.449 176.600 0.037 0.000 0.987 330 E CA 0.859 57.285 56.400 0.044 0.000 0.841 330 E CB 0.401 30.132 29.700 0.053 0.000 0.783 330 E HN 0.514 nan 8.360 nan 0.000 0.481 331 G N -0.318 108.503 108.800 0.035 0.000 2.485 331 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.181 331 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.181 331 G C 0.110 175.026 174.900 0.027 0.000 0.999 331 G CA -0.019 45.098 45.100 0.029 0.000 0.721 331 G HN 0.125 nan 8.290 nan 0.000 0.486 332 V N 2.484 122.418 119.914 0.032 0.000 3.051 332 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 332 V C 1.285 177.394 176.094 0.024 0.000 1.083 332 V CA 0.475 62.792 62.300 0.029 0.000 1.104 332 V CB 1.578 33.424 31.823 0.039 0.000 1.027 332 V HN 0.828 nan 8.190 nan 0.000 0.483 333 S N 2.657 118.365 115.700 0.014 0.000 2.632 333 S HA 0.328 4.798 4.470 -0.000 0.000 0.271 333 S C 0.806 175.409 174.600 0.005 0.000 1.260 333 S CA -0.529 57.676 58.200 0.007 0.000 1.010 333 S CB 1.399 64.597 63.200 -0.003 0.000 0.965 333 S HN 0.657 nan 8.310 nan 0.000 0.534 334 K N 1.306 121.708 120.400 0.003 0.000 2.015 334 K HA -0.244 4.076 4.320 -0.000 0.000 0.216 334 K C 2.047 178.631 176.600 -0.028 0.000 1.052 334 K CA 2.327 58.614 56.287 -0.000 0.000 0.937 334 K CB -0.636 31.864 32.500 0.000 0.000 0.719 334 K HN 0.835 nan 8.250 nan 0.000 0.446 335 E N 0.052 120.225 120.200 -0.045 0.000 2.085 335 E HA -0.292 4.057 4.350 -0.000 0.000 0.194 335 E C 2.038 178.594 176.600 -0.074 0.000 0.994 335 E CA 1.771 58.125 56.400 -0.077 0.000 0.801 335 E CB -0.143 29.515 29.700 -0.069 0.000 0.743 335 E HN 0.563 nan 8.360 nan 0.000 0.453 336 E N -0.154 120.021 120.200 -0.043 0.000 2.106 336 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 336 E C 1.906 178.496 176.600 -0.017 0.000 0.984 336 E CA 1.003 57.383 56.400 -0.033 0.000 0.806 336 E CB -0.149 29.544 29.700 -0.010 0.000 0.750 336 E HN 0.318 nan 8.360 nan 0.000 0.458 337 A N 1.349 124.171 122.820 0.004 0.000 1.858 337 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 337 A C 2.212 179.820 177.584 0.041 0.000 1.190 337 A CA 1.535 53.597 52.037 0.042 0.000 0.617 337 A CB -0.772 18.262 19.000 0.058 0.000 0.827 337 A HN 0.366 nan 8.150 nan 0.000 0.443 338 I N -0.198 120.360 120.570 -0.021 0.000 2.248 338 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 338 I C 2.193 178.284 176.117 -0.043 0.000 1.107 338 I CA 1.789 63.045 61.300 -0.074 0.000 1.373 338 I CB -0.351 37.504 38.000 -0.241 0.000 1.055 338 I HN 0.329 nan 8.210 nan 0.000 0.418 339 K N 0.605 120.913 120.400 -0.153 0.000 2.360 339 K HA -0.112 4.207 4.320 -0.000 0.000 0.201 339 K C 1.724 178.164 176.600 -0.267 0.000 1.046 339 K CA 0.847 56.901 56.287 -0.388 0.000 0.945 339 K CB -0.149 32.176 32.500 -0.291 0.000 0.750 339 K HN 0.373 nan 8.250 nan 0.000 0.464 340 R N 0.436 120.932 120.500 -0.006 0.000 2.334 340 R HA 0.221 4.560 4.340 -0.000 0.000 0.220 340 R C 0.091 176.551 176.300 0.266 0.000 0.917 340 R CA 0.134 56.323 56.100 0.148 0.000 1.073 340 R CB 0.245 30.642 30.300 0.162 0.000 1.056 340 R HN 0.087 nan 8.270 nan 0.000 0.506 341 I N 0.477 121.197 120.570 0.249 0.000 2.406 341 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 341 I C -0.763 175.485 176.117 0.217 0.000 0.999 341 I CA -0.763 60.768 61.300 0.385 0.000 1.124 341 I CB 1.193 39.514 38.000 0.535 0.000 1.289 341 I HN -0.079 nan 8.210 nan 0.000 0.441 345 D N 2.178 122.611 120.400 0.055 0.000 2.650 345 D HA 0.473 5.113 4.640 -0.000 0.000 0.255 345 D C 1.188 177.513 176.300 0.041 0.000 1.135 345 D CA 0.036 54.061 54.000 0.043 0.000 1.099 345 D CB 1.071 41.885 40.800 0.023 0.000 1.273 345 D HN 0.245 nan 8.370 nan 0.000 0.628 346 S N -0.744 114.975 115.700 0.032 0.000 2.407 346 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 346 S C 1.452 176.068 174.600 0.027 0.000 1.036 346 S CA 1.075 59.292 58.200 0.028 0.000 1.013 346 S CB -0.277 62.935 63.200 0.020 0.000 0.820 346 S HN 0.430 nan 8.310 nan 0.000 0.476 347 K N 0.925 121.341 120.400 0.026 0.000 2.400 347 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 347 K C 1.235 177.855 176.600 0.032 0.000 1.033 347 K CA 0.627 56.930 56.287 0.026 0.000 1.021 347 K CB 0.118 32.631 32.500 0.022 0.000 0.808 347 K HN 0.466 nan 8.250 nan 0.000 0.505 348 G N 1.077 109.901 108.800 0.038 0.000 2.318 348 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.367 348 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.367 348 G C -1.448 173.483 174.900 0.051 0.000 1.260 348 G CA -0.750 44.377 45.100 0.044 0.000 1.055 348 G HN 0.084 nan 8.290 nan 0.000 0.484 349 L N 0.805 122.059 121.223 0.051 0.000 2.540 349 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 349 L C 0.882 177.793 176.870 0.067 0.000 1.212 349 L CA 0.117 54.994 54.840 0.061 0.000 0.893 349 L CB 0.081 42.158 42.059 0.030 0.000 1.138 349 L HN 0.414 nan 8.230 nan 0.000 0.491 350 I N 6.802 127.414 120.570 0.069 0.000 2.347 350 I HA 0.182 4.351 4.170 -0.000 0.000 0.294 350 I C -0.057 176.086 176.117 0.042 0.000 1.090 350 I CA -0.317 61.007 61.300 0.039 0.000 1.314 350 I CB 0.329 38.332 38.000 0.005 0.000 1.423 350 I HN 0.516 nan 8.210 nan 0.000 0.503 351 V N 4.065 124.019 119.914 0.067 0.000 2.960 351 V HA 0.569 4.688 4.120 -0.000 0.000 0.315 351 V C 0.006 176.141 176.094 0.068 0.000 1.087 351 V CA -1.203 61.159 62.300 0.104 0.000 0.982 351 V CB 1.900 33.833 31.823 0.182 0.000 1.039 351 V HN 0.392 nan 8.190 nan 0.000 0.437 352 K N 1.669 122.114 120.400 0.075 0.000 2.489 352 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 352 K C 1.227 177.855 176.600 0.047 0.000 1.000 352 K CA 1.258 57.572 56.287 0.047 0.000 1.012 352 K CB 0.213 32.741 32.500 0.048 0.000 0.903 352 K HN 1.842 nan 8.250 nan 0.000 0.485 353 G N 2.165 110.982 108.800 0.028 0.000 2.153 353 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 353 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 353 G C 0.481 175.399 174.900 0.029 0.000 0.994 353 G CA 0.706 45.822 45.100 0.026 0.000 0.698 353 G HN 0.600 nan 8.290 nan 0.000 0.521 357 S N -1.337 114.366 115.700 0.005 0.000 3.572 357 S HA -0.135 4.335 4.470 -0.000 0.000 0.394 357 S C -0.583 174.017 174.600 -0.000 0.000 0.923 357 S CA 1.088 59.289 58.200 0.002 0.000 1.291 357 S CB -1.556 61.647 63.200 0.004 0.000 0.914 357 S HN 1.610 nan 8.310 nan 0.000 0.545 358 L N 1.312 122.532 121.223 -0.004 0.000 2.362 358 L HA 0.771 5.111 4.340 -0.000 0.000 0.271 358 L C 0.430 177.290 176.870 -0.017 0.000 1.002 358 L CA 0.162 54.998 54.840 -0.007 0.000 0.818 358 L CB 2.046 44.104 42.059 -0.001 0.000 1.298 358 L HN 0.442 nan 8.230 nan 0.000 0.420 359 T N 2.895 117.432 114.554 -0.028 0.000 2.934 359 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 359 T C -1.973 172.702 174.700 -0.042 0.000 1.005 359 T CA -1.853 60.219 62.100 -0.047 0.000 1.041 359 T CB 1.571 70.392 68.868 -0.079 0.000 1.042 359 T HN 0.445 nan 8.240 nan 0.000 0.505 360 P HA -0.062 nan 4.420 nan 0.000 0.216 360 P C 0.990 178.280 177.300 -0.017 0.000 1.153 360 P CA 1.165 64.246 63.100 -0.032 0.000 0.858 360 P CB 0.169 31.837 31.700 -0.053 0.000 0.789 361 E N -0.422 119.726 120.200 -0.087 0.000 2.077 361 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 361 E C 1.884 178.512 176.600 0.046 0.000 0.989 361 E CA 1.200 57.543 56.400 -0.096 0.000 0.800 361 E CB -0.438 29.080 29.700 -0.303 0.000 0.746 361 E HN 0.258 nan 8.360 nan 0.000 0.452 362 K N 0.355 120.757 120.400 0.002 0.000 2.155 362 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 362 K C 1.922 178.586 176.600 0.105 0.000 1.052 362 K CA 0.774 57.087 56.287 0.044 0.000 0.948 362 K CB 0.050 32.538 32.500 -0.020 0.000 0.728 362 K HN 0.091 nan 8.250 nan 0.000 0.448 363 E N 0.167 120.406 120.200 0.066 0.000 2.409 363 E HA -0.172 4.177 4.350 -0.000 0.000 0.198 363 E C 1.659 178.278 176.600 0.033 0.000 1.024 363 E CA 0.384 56.806 56.400 0.037 0.000 0.861 363 E CB 0.093 29.799 29.700 0.011 0.000 0.788 363 E HN 0.311 nan 8.360 nan 0.000 0.521 364 H N -1.276 117.794 119.070 -0.001 0.000 2.462 364 H HA -0.085 4.471 4.556 -0.000 0.000 0.292 364 H C 0.370 175.510 175.328 -0.314 0.000 1.049 364 H CA 0.955 56.917 56.048 -0.144 0.000 1.334 364 H CB 0.317 29.989 29.762 -0.151 0.000 1.404 364 H HN 0.188 nan 8.280 nan 0.000 0.544 365 F N -0.201 119.700 119.950 -0.081 0.000 2.698 365 F HA 0.354 4.881 4.527 -0.000 0.000 0.304 365 F C 0.815 176.304 175.800 -0.519 0.000 1.108 365 F CA -0.248 57.607 58.000 -0.242 0.000 1.263 365 F CB 0.295 39.169 39.000 -0.210 0.000 1.013 365 F HN 0.001 nan 8.300 nan 0.000 0.532 366 A N 0.730 123.455 122.820 -0.158 0.000 2.350 366 A HA 0.427 4.746 4.320 -0.000 0.000 0.293 366 A C -0.253 177.259 177.584 -0.120 0.000 1.231 366 A CA -0.179 51.760 52.037 -0.164 0.000 0.883 366 A CB -0.372 18.603 19.000 -0.043 0.000 1.133 366 A HN 0.233 nan 8.150 nan 0.000 0.533 367 H N 1.062 120.062 119.070 -0.117 0.000 2.508 367 H HA 0.334 4.889 4.556 -0.000 0.000 0.344 367 H C -0.067 175.302 175.328 0.068 0.000 1.192 367 H CA -0.900 55.069 56.048 -0.130 0.000 1.290 367 H CB 0.619 30.123 29.762 -0.430 0.000 1.571 367 H HN 0.571 nan 8.280 nan 0.000 0.555 368 E N 1.830 122.167 120.200 0.228 0.000 2.299 368 E HA 0.108 4.458 4.350 -0.000 0.000 0.272 368 E C -0.149 176.655 176.600 0.340 0.000 1.043 368 E CA 0.641 57.161 56.400 0.200 0.000 0.895 368 E CB -0.003 29.767 29.700 0.117 0.000 1.011 368 E HN 0.518 nan 8.360 nan 0.000 0.432 369 H N 0.705 119.884 119.070 0.180 0.000 2.984 369 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 369 H C -0.435 174.968 175.328 0.125 0.000 1.378 369 H CA -0.646 55.517 56.048 0.191 0.000 1.241 369 H CB 0.532 30.500 29.762 0.344 0.000 1.894 369 H HN 0.627 nan 8.280 nan 0.000 0.511 376 N N 2.911 121.628 118.700 0.029 0.000 2.447 376 N HA -0.057 4.683 4.740 -0.000 0.000 0.263 376 N C 1.209 176.738 175.510 0.031 0.000 1.226 376 N CA 0.161 53.228 53.050 0.029 0.000 0.906 376 N CB 0.945 39.445 38.487 0.022 0.000 1.060 376 N HN 0.146 nan 8.380 nan 0.000 0.468 377 L N 4.641 125.891 121.223 0.045 0.000 2.027 377 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 377 L C 2.059 178.954 176.870 0.041 0.000 1.074 377 L CA 1.803 56.678 54.840 0.058 0.000 0.745 377 L CB -0.567 41.549 42.059 0.096 0.000 0.898 377 L HN 0.695 nan 8.230 nan 0.000 0.433 378 E N -0.728 119.494 120.200 0.037 0.000 2.110 378 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 378 E C 1.532 178.143 176.600 0.018 0.000 0.988 378 E CA 1.450 57.867 56.400 0.028 0.000 0.804 378 E CB -0.003 29.710 29.700 0.022 0.000 0.745 378 E HN 0.582 nan 8.360 nan 0.000 0.458 379 D N 0.190 120.596 120.400 0.010 0.000 2.219 379 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 379 D C 1.921 178.203 176.300 -0.030 0.000 0.970 379 D CA 0.661 54.658 54.000 -0.004 0.000 0.851 379 D CB -0.074 40.728 40.800 0.003 0.000 0.943 379 D HN 0.329 nan 8.370 nan 0.000 0.488 380 I N 0.230 120.781 120.570 -0.031 0.000 2.286 380 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 380 I C 2.321 178.371 176.117 -0.112 0.000 1.104 380 I CA 0.467 61.720 61.300 -0.078 0.000 1.397 380 I CB -0.066 37.908 38.000 -0.044 0.000 1.072 380 I HN -0.125 nan 8.210 nan 0.000 0.417 381 V N 1.053 120.936 119.914 -0.051 0.000 2.295 381 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 381 V C 2.365 178.416 176.094 -0.071 0.000 1.049 381 V CA 1.874 64.159 62.300 -0.024 0.000 1.024 381 V CB -0.684 31.170 31.823 0.050 0.000 0.648 381 V HN 0.386 nan 8.190 nan 0.000 0.447 382 K N -0.508 119.861 120.400 -0.051 0.000 2.211 382 K HA -0.166 4.153 4.320 -0.000 0.000 0.203 382 K C 1.954 178.395 176.600 -0.265 0.000 1.050 382 K CA 1.281 57.479 56.287 -0.148 0.000 0.945 382 K CB -0.187 32.300 32.500 -0.022 0.000 0.732 382 K HN 0.491 nan 8.250 nan 0.000 0.451 383 D N 0.848 121.126 120.400 -0.203 0.000 2.149 383 D HA -0.070 4.569 4.640 -0.000 0.000 0.206 383 D C 1.759 177.882 176.300 -0.294 0.000 0.967 383 D CA 0.788 54.674 54.000 -0.191 0.000 0.848 383 D CB 0.339 41.082 40.800 -0.095 0.000 0.998 383 D HN -0.026 nan 8.370 nan 0.000 0.474 384 I N 0.795 121.122 120.570 -0.404 0.000 2.617 384 I HA -0.081 4.089 4.170 -0.000 0.000 0.256 384 I C 0.591 176.458 176.117 -0.418 0.000 1.167 384 I CA 0.519 61.479 61.300 -0.567 0.000 1.469 384 I CB -0.682 36.844 38.000 -0.791 0.000 1.098 384 I HN 0.068 nan 8.210 nan 0.000 0.436 385 K N 0.851 120.987 120.400 -0.440 0.000 3.689 385 K HA -0.146 4.173 4.320 -0.000 0.000 0.276 385 K C -2.254 174.239 176.600 -0.178 0.000 0.932 385 K CA -0.139 55.804 56.287 -0.572 0.000 0.758 385 K CB -1.236 30.823 32.500 -0.735 0.000 1.500 385 K HN 0.333 nan 8.250 nan 0.000 0.448 386 P HA 0.034 nan 4.420 nan 0.000 0.276 386 P C 0.660 178.030 177.300 0.116 0.000 1.261 386 P CA -0.149 62.977 63.100 0.044 0.000 0.800 386 P CB 1.069 32.788 31.700 0.032 0.000 1.066 387 T N -2.933 111.688 114.554 0.113 0.000 3.037 387 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 387 T C 0.689 175.446 174.700 0.095 0.000 1.073 387 T CA 0.213 62.391 62.100 0.130 0.000 1.091 387 T CB -0.155 68.808 68.868 0.159 0.000 0.935 387 T HN 0.182 nan 8.240 nan 0.000 0.488 388 V N 1.763 121.697 119.914 0.033 0.000 2.588 388 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 388 V C -0.857 175.142 176.094 -0.158 0.000 1.042 388 V CA -1.060 61.165 62.300 -0.125 0.000 0.877 388 V CB 2.327 34.019 31.823 -0.218 0.000 0.996 388 V HN 0.386 nan 8.190 nan 0.000 0.425 389 L N 5.950 127.048 121.223 -0.208 0.000 2.316 389 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 389 L C -1.119 175.722 176.870 -0.049 0.000 1.006 389 L CA -0.385 54.340 54.840 -0.192 0.000 0.836 389 L CB 1.276 43.105 42.059 -0.384 0.000 1.221 389 L HN 0.591 nan 8.230 nan 0.000 0.418 390 I N 4.067 124.608 120.570 -0.049 0.000 2.362 390 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 390 I C 0.617 176.918 176.117 0.306 0.000 0.994 390 I CA -0.478 60.873 61.300 0.086 0.000 1.158 390 I CB 1.828 39.631 38.000 -0.329 0.000 1.315 390 I HN 0.587 nan 8.210 nan 0.000 0.451 391 G N 5.383 114.416 108.800 0.389 0.000 2.329 391 G HA2 0.512 4.472 3.960 -0.000 0.000 0.309 391 G HA3 0.512 4.472 3.960 -0.000 0.000 0.309 391 G C -0.112 174.861 174.900 0.122 0.000 1.110 391 G CA -0.288 44.912 45.100 0.166 0.000 0.923 391 G HN 0.561 nan 8.290 nan 0.000 0.430 392 V N -0.034 119.971 119.914 0.151 0.000 2.886 392 V HA 0.680 4.800 4.120 -0.000 0.000 0.368 392 V C 0.460 176.614 176.094 0.100 0.000 1.313 392 V CA -0.028 62.352 62.300 0.133 0.000 1.491 392 V CB 0.299 32.244 31.823 0.203 0.000 1.345 392 V HN 0.950 nan 8.190 nan 0.000 0.646 393 A N 0.806 123.661 122.820 0.058 0.000 2.600 393 A HA 0.839 5.159 4.320 -0.000 0.000 0.252 393 A C 1.564 179.159 177.584 0.018 0.000 1.200 393 A CA 0.504 52.569 52.037 0.046 0.000 0.981 393 A CB 0.413 19.447 19.000 0.058 0.000 1.207 393 A HN 2.228 nan 8.150 nan 0.000 0.577 394 A N -0.073 122.749 122.820 0.003 0.000 2.832 394 A HA -0.155 4.165 4.320 -0.000 0.000 0.280 394 A C 0.039 177.615 177.584 -0.013 0.000 1.464 394 A CA 1.053 53.086 52.037 -0.007 0.000 0.804 394 A CB -2.328 16.671 19.000 -0.002 0.000 1.020 394 A HN 0.570 nan 8.150 nan 0.000 0.563 395 I N 0.694 121.248 120.570 -0.026 0.000 2.287 395 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 395 I C 1.836 177.932 176.117 -0.036 0.000 1.069 395 I CA 0.509 61.796 61.300 -0.022 0.000 1.237 395 I CB -0.553 37.440 38.000 -0.012 0.000 1.418 395 I HN 0.506 nan 8.210 nan 0.000 0.481 396 G N 6.070 114.863 108.800 -0.013 0.000 4.004 396 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 396 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 396 G C 0.914 175.808 174.900 -0.009 0.000 0.862 396 G CA 0.879 45.978 45.100 -0.001 0.000 0.721 396 G HN 0.798 nan 8.290 nan 0.000 1.453 397 G N -0.562 108.240 108.800 0.003 0.000 4.420 397 G HA2 0.589 4.549 3.960 -0.000 0.000 0.299 397 G HA3 0.589 4.549 3.960 -0.000 0.000 0.299 397 G C 1.110 176.024 174.900 0.024 0.000 1.343 397 G CA 0.928 46.035 45.100 0.010 0.000 1.272 397 G HN 0.983 nan 8.290 nan 0.000 0.610 398 A N 0.837 123.648 122.820 -0.015 0.000 1.958 398 A HA -0.045 4.275 4.320 -0.000 0.000 0.221 398 A C 0.879 178.634 177.584 0.286 0.000 1.178 398 A CA 0.759 52.837 52.037 0.069 0.000 0.642 398 A CB -0.359 18.639 19.000 -0.002 0.000 0.816 398 A HN 0.340 nan 8.150 nan 0.000 0.453 399 F N 2.083 122.061 119.950 0.046 0.000 2.567 399 F HA 0.246 4.773 4.527 -0.000 0.000 0.352 399 F C 1.422 177.223 175.800 0.001 0.000 1.229 399 F CA -0.600 57.420 58.000 0.035 0.000 1.228 399 F CB -1.270 37.768 39.000 0.064 0.000 1.568 399 F HN 0.203 nan 8.300 nan 0.000 0.634 400 T N -1.595 113.049 114.554 0.149 0.000 2.698 400 T HA 0.061 4.411 4.350 -0.000 0.000 0.295 400 T C 1.372 176.008 174.700 -0.107 0.000 1.007 400 T CA -0.423 61.679 62.100 0.004 0.000 0.980 400 T CB 0.946 69.799 68.868 -0.024 0.000 1.036 400 T HN 0.525 nan 8.240 nan 0.000 0.526 401 Q N -0.195 119.409 119.800 -0.328 0.000 2.077 401 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 401 Q C 2.492 178.320 176.000 -0.286 0.000 0.989 401 Q CA 1.941 57.368 55.803 -0.628 0.000 0.853 401 Q CB -0.272 27.970 28.738 -0.826 0.000 0.907 401 Q HN 0.631 nan 8.270 nan 0.000 0.418 402 Q N 0.288 119.977 119.800 -0.185 0.000 1.985 402 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 402 Q C 2.078 178.032 176.000 -0.078 0.000 0.996 402 Q CA 1.438 57.180 55.803 -0.102 0.000 0.851 402 Q CB -0.554 28.148 28.738 -0.060 0.000 0.921 402 Q HN 0.354 nan 8.270 nan 0.000 0.418 403 I N 0.253 120.789 120.570 -0.057 0.000 2.087 403 I HA -0.313 3.856 4.170 -0.000 0.000 0.240 403 I C 2.321 178.368 176.117 -0.117 0.000 1.054 403 I CA 1.531 62.792 61.300 -0.065 0.000 1.311 403 I CB -1.389 36.579 38.000 -0.053 0.000 1.024 403 I HN 0.236 nan 8.210 nan 0.000 0.402 404 L N -0.012 121.158 121.223 -0.088 0.000 2.079 404 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 404 L C 2.752 179.569 176.870 -0.089 0.000 1.081 404 L CA 1.430 56.231 54.840 -0.066 0.000 0.752 404 L CB -0.604 41.489 42.059 0.056 0.000 0.896 404 L HN 0.372 nan 8.230 nan 0.000 0.433 405 Q N -0.408 119.340 119.800 -0.088 0.000 2.049 405 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 405 Q C 0.483 176.352 176.000 -0.218 0.000 0.971 405 Q CA 0.558 56.301 55.803 -0.101 0.000 0.833 405 Q CB -0.066 28.628 28.738 -0.072 0.000 0.896 405 Q HN 0.460 nan 8.270 nan 0.000 0.434 409 A N 0.062 122.623 122.820 -0.432 0.000 1.901 409 A HA 0.428 4.748 4.320 -0.000 0.000 0.210 409 A C 1.352 178.837 177.584 -0.165 0.000 1.208 409 A CA 1.521 53.388 52.037 -0.284 0.000 0.644 409 A CB -0.624 18.227 19.000 -0.249 0.000 0.863 409 A HN 0.956 nan 8.150 nan 0.000 0.454 410 F N -0.419 119.513 119.950 -0.030 0.000 2.693 410 F HA 0.412 4.939 4.527 -0.000 0.000 0.303 410 F C -0.102 175.679 175.800 -0.032 0.000 1.097 410 F CA -0.939 57.042 58.000 -0.032 0.000 1.330 410 F CB -0.223 38.753 39.000 -0.040 0.000 1.067 410 F HN -0.063 nan 8.300 nan 0.000 0.565 411 N N 1.420 120.110 118.700 -0.017 0.000 2.352 411 N HA 0.135 4.875 4.740 -0.000 0.000 0.291 411 N C 0.568 176.061 175.510 -0.028 0.000 1.040 411 N CA -0.409 52.642 53.050 0.001 0.000 0.864 411 N CB 2.371 40.852 38.487 -0.009 0.000 1.440 411 N HN 0.005 nan 8.380 nan 0.000 0.483 412 K N 1.644 122.039 120.400 -0.008 0.000 2.032 412 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 412 K C -0.093 176.500 176.600 -0.012 0.000 1.048 412 K CA 1.498 57.779 56.287 -0.011 0.000 0.927 412 K CB 0.353 32.850 32.500 -0.004 0.000 0.712 412 K HN 0.408 nan 8.250 nan 0.000 0.441 413 R N 1.135 121.635 120.500 0.000 0.000 2.680 413 R HA 0.254 4.593 4.340 -0.000 0.000 0.278 413 R C -2.680 173.634 176.300 0.023 0.000 1.582 413 R CA -1.658 54.449 56.100 0.011 0.000 1.177 413 R CB 1.639 31.952 30.300 0.022 0.000 1.232 413 R HN 0.208 nan 8.270 nan 0.000 0.528 414 P HA 0.182 nan 4.420 nan 0.000 0.275 414 P C -0.196 177.108 177.300 0.006 0.000 1.227 414 P CA -0.095 63.002 63.100 -0.006 0.000 0.781 414 P CB 1.238 32.905 31.700 -0.056 0.000 0.906 415 I N 4.034 124.579 120.570 -0.042 0.000 2.307 415 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 415 I C 0.238 176.251 176.117 -0.173 0.000 1.021 415 I CA -0.722 60.501 61.300 -0.128 0.000 1.224 415 I CB 0.752 38.573 38.000 -0.299 0.000 1.376 415 I HN 0.090 nan 8.210 nan 0.000 0.470 416 I N 6.942 127.539 120.570 0.045 0.000 2.339 416 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 416 I C -0.578 175.851 176.117 0.520 0.000 0.994 416 I CA -0.489 60.946 61.300 0.224 0.000 1.191 416 I CB 1.088 39.299 38.000 0.353 0.000 1.343 416 I HN 0.292 nan 8.210 nan 0.000 0.458 417 F N 4.846 124.955 119.950 0.265 0.000 2.366 417 F HA 0.472 4.998 4.527 -0.000 0.000 0.366 417 F C 0.650 176.581 175.800 0.219 0.000 1.096 417 F CA -1.691 56.397 58.000 0.146 0.000 1.060 417 F CB 1.530 40.577 39.000 0.078 0.000 1.282 417 F HN 0.494 nan 8.300 nan 0.000 0.450 418 A N 5.594 128.587 122.820 0.288 0.000 2.910 418 A HA 0.478 4.798 4.320 -0.000 0.000 0.316 418 A C 0.802 178.425 177.584 0.065 0.000 1.493 418 A CA -0.196 51.948 52.037 0.177 0.000 1.150 418 A CB -0.437 18.776 19.000 0.355 0.000 1.159 418 A HN 0.812 nan 8.150 nan 0.000 0.526 419 L N 0.741 121.998 121.223 0.058 0.000 2.509 419 L HA 0.035 4.375 4.340 -0.000 0.000 0.222 419 L C 0.973 177.855 176.870 0.019 0.000 1.123 419 L CA 0.073 54.924 54.840 0.018 0.000 0.856 419 L CB -0.257 41.828 42.059 0.044 0.000 0.985 419 L HN 0.485 nan 8.230 nan 0.000 0.456 420 S N 0.964 116.674 115.700 0.017 0.000 2.558 420 S HA 0.113 4.582 4.470 -0.000 0.000 0.288 420 S C 0.142 174.741 174.600 -0.001 0.000 1.318 420 S CA -0.111 58.093 58.200 0.006 0.000 1.056 420 S CB 0.347 63.541 63.200 -0.009 0.000 0.853 420 S HN 0.259 nan 8.310 nan 0.000 0.505 421 N N 2.297 120.987 118.700 -0.018 0.000 2.265 421 N HA 0.530 5.270 4.740 -0.000 0.000 0.300 421 N C -2.529 172.954 175.510 -0.046 0.000 1.148 421 N CA -1.529 51.495 53.050 -0.043 0.000 0.772 421 N CB 1.940 40.383 38.487 -0.072 0.000 1.434 421 N HN 0.284 nan 8.380 nan 0.000 0.481 422 P HA 0.172 nan 4.420 nan 0.000 0.333 422 P C 0.545 177.816 177.300 -0.048 0.000 1.315 422 P CA 0.071 63.130 63.100 -0.069 0.000 0.746 422 P CB 0.358 32.016 31.700 -0.070 0.000 1.575 423 T N 0.045 114.558 114.554 -0.069 0.000 2.653 423 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 423 T C 1.923 176.648 174.700 0.043 0.000 1.035 423 T CA 2.703 64.772 62.100 -0.052 0.000 1.154 423 T CB -1.325 67.482 68.868 -0.101 0.000 0.862 423 T HN 0.617 nan 8.240 nan 0.000 0.441 424 S N 0.768 116.483 115.700 0.025 0.000 2.493 424 S HA -0.079 4.390 4.470 -0.000 0.000 0.243 424 S C 1.650 176.271 174.600 0.035 0.000 0.991 424 S CA 0.986 59.209 58.200 0.038 0.000 0.957 424 S CB -0.223 62.989 63.200 0.020 0.000 0.756 424 S HN 0.279 nan 8.310 nan 0.000 0.521 425 K N 1.280 121.696 120.400 0.026 0.000 2.355 425 K HA 0.515 4.835 4.320 -0.000 0.000 0.198 425 K C 0.507 177.121 176.600 0.022 0.000 1.039 425 K CA 0.387 56.682 56.287 0.014 0.000 1.075 425 K CB 0.224 32.722 32.500 -0.003 0.000 0.870 425 K HN 0.430 nan 8.250 nan 0.000 0.540 426 A N 1.520 124.387 122.820 0.078 0.000 2.553 426 A HA -0.032 4.288 4.320 -0.000 0.000 0.258 426 A C 0.671 178.284 177.584 0.049 0.000 1.069 426 A CA 0.071 52.188 52.037 0.133 0.000 0.767 426 A CB 0.048 19.273 19.000 0.374 0.000 0.997 426 A HN 0.230 nan 8.150 nan 0.000 0.512 427 E N 0.519 120.658 120.200 -0.101 0.000 2.253 427 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 427 E C 0.807 177.320 176.600 -0.146 0.000 1.014 427 E CA 1.797 57.987 56.400 -0.350 0.000 0.823 427 E CB -0.571 28.467 29.700 -1.103 0.000 0.736 427 E HN 1.092 nan 8.360 nan 0.000 0.478 428 C N -4.853 114.468 119.300 0.035 0.000 3.253 428 C HA 0.568 5.027 4.460 -0.000 0.000 0.342 428 C C 0.020 174.961 174.990 -0.082 0.000 1.306 428 C CA -1.073 57.965 59.018 0.034 0.000 1.207 428 C CB 1.264 29.062 27.740 0.098 0.000 1.479 428 C HN 0.040 nan 8.230 nan 0.000 0.469 429 T N 0.980 115.326 114.554 -0.348 0.000 2.881 429 T HA 0.605 4.954 4.350 -0.000 0.000 0.278 429 T C 1.399 175.369 174.700 -1.215 0.000 0.982 429 T CA 0.298 61.872 62.100 -0.877 0.000 0.989 429 T CB 1.412 69.950 68.868 -0.551 0.000 1.058 429 T HN 1.401 nan 8.240 nan 0.000 0.529 430 A N 0.771 122.760 122.820 -1.386 0.000 1.898 430 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 430 A C 2.162 179.159 177.584 -0.979 0.000 1.181 430 A CA 1.131 52.419 52.037 -1.248 0.000 0.620 430 A CB -0.502 18.176 19.000 -0.538 0.000 0.819 430 A HN 0.757 nan 8.150 nan 0.000 0.442 431 E N 0.454 120.306 120.200 -0.580 0.000 2.058 431 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 431 E C 2.196 178.548 176.600 -0.414 0.000 0.997 431 E CA 1.659 57.843 56.400 -0.359 0.000 0.801 431 E CB -0.605 28.958 29.700 -0.229 0.000 0.746 431 E HN 0.813 nan 8.360 nan 0.000 0.450 432 Q N 0.330 119.871 119.800 -0.432 0.000 2.020 432 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 432 Q C 2.335 178.130 176.000 -0.343 0.000 0.982 432 Q CA 0.865 56.460 55.803 -0.346 0.000 0.838 432 Q CB -0.328 28.365 28.738 -0.075 0.000 0.899 432 Q HN 0.202 nan 8.270 nan 0.000 0.423 433 L N 0.625 121.563 121.223 -0.476 0.000 1.971 433 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 433 L C 2.135 178.907 176.870 -0.164 0.000 1.072 433 L CA 2.029 56.636 54.840 -0.388 0.000 0.758 433 L CB -1.009 40.530 42.059 -0.866 0.000 0.889 433 L HN 0.397 nan 8.230 nan 0.000 0.433 434 Y N -0.125 119.993 120.300 -0.303 0.000 2.274 434 Y HA -0.298 4.252 4.550 -0.000 0.000 0.290 434 Y C 2.847 178.615 175.900 -0.221 0.000 1.145 434 Y CA 1.185 59.164 58.100 -0.203 0.000 1.203 434 Y CB -0.070 38.286 38.460 -0.174 0.000 0.984 434 Y HN 0.331 nan 8.280 nan 0.000 0.533 435 K N -0.181 120.097 120.400 -0.204 0.000 2.067 435 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 435 K C 1.059 177.468 176.600 -0.318 0.000 1.048 435 K CA 0.944 57.024 56.287 -0.345 0.000 0.954 435 K CB -0.143 31.994 32.500 -0.606 0.000 0.737 435 K HN 0.176 nan 8.250 nan 0.000 0.444 436 Y N 0.438 120.709 120.300 -0.048 0.000 2.529 436 Y HA 0.010 4.559 4.550 -0.000 0.000 0.290 436 Y C 1.383 177.248 175.900 -0.059 0.000 1.177 436 Y CA 0.726 58.794 58.100 -0.054 0.000 1.305 436 Y CB 0.035 38.457 38.460 -0.063 0.000 1.047 436 Y HN 0.144 nan 8.280 nan 0.000 0.522 437 T N -4.065 110.516 114.554 0.045 0.000 3.252 437 T HA 0.191 4.540 4.350 -0.000 0.000 0.286 437 T C 0.271 174.968 174.700 -0.006 0.000 1.013 437 T CA -0.244 61.863 62.100 0.011 0.000 0.914 437 T CB -0.433 68.446 68.868 0.019 0.000 1.131 437 T HN 0.330 nan 8.240 nan 0.000 0.529 438 E N 0.736 120.929 120.200 -0.012 0.000 2.494 438 E HA -0.274 4.076 4.350 -0.000 0.000 0.249 438 E C 1.175 177.752 176.600 -0.039 0.000 1.184 438 E CA 0.592 56.975 56.400 -0.027 0.000 0.727 438 E CB -1.927 27.759 29.700 -0.023 0.000 1.281 438 E HN 1.046 nan 8.360 nan 0.000 0.405 439 G N -0.273 108.504 108.800 -0.039 0.000 2.179 439 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.260 439 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.260 439 G C 0.741 175.588 174.900 -0.087 0.000 0.977 439 G CA 0.577 45.621 45.100 -0.092 0.000 0.641 439 G HN 0.384 nan 8.290 nan 0.000 0.533 440 R N 0.545 121.023 120.500 -0.037 0.000 2.300 440 R HA 0.283 4.623 4.340 -0.000 0.000 0.199 440 R C 1.704 178.011 176.300 0.011 0.000 0.920 440 R CA 0.407 56.493 56.100 -0.024 0.000 1.046 440 R CB 0.298 30.583 30.300 -0.025 0.000 0.984 440 R HN 0.382 nan 8.270 nan 0.000 0.493 441 G N 1.046 109.880 108.800 0.056 0.000 2.467 441 G HA2 0.351 4.311 3.960 -0.000 0.000 0.257 441 G HA3 0.351 4.311 3.960 -0.000 0.000 0.257 441 G C -0.281 174.747 174.900 0.213 0.000 1.227 441 G CA -0.500 44.674 45.100 0.124 0.000 0.835 441 G HN 0.066 nan 8.290 nan 0.000 0.556 442 I N 1.698 122.397 120.570 0.214 0.000 2.328 442 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 442 I C -0.645 175.732 176.117 0.433 0.000 1.012 442 I CA -0.512 60.952 61.300 0.273 0.000 1.195 442 I CB 1.127 39.220 38.000 0.154 0.000 1.350 442 I HN 0.286 nan 8.210 nan 0.000 0.464 443 F N 6.049 126.221 119.950 0.370 0.000 2.497 443 F HA 0.862 5.389 4.527 -0.000 0.000 0.331 443 F C -0.121 175.895 175.800 0.359 0.000 1.060 443 F CA -0.790 57.401 58.000 0.319 0.000 0.989 443 F CB 1.708 40.767 39.000 0.099 0.000 1.245 443 F HN 0.487 nan 8.300 nan 0.000 0.486 444 A N 2.110 124.638 122.820 -0.487 0.000 2.583 444 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 444 A C -1.502 175.595 177.584 -0.813 0.000 1.055 444 A CA -0.122 51.651 52.037 -0.440 0.000 0.714 444 A CB 0.852 19.710 19.000 -0.236 0.000 1.277 444 A HN 1.268 nan 8.150 nan 0.000 0.406 445 S N -0.024 115.373 115.700 -0.504 0.000 2.579 445 S HA 0.711 5.181 4.470 -0.000 0.000 0.272 445 S C 0.850 175.365 174.600 -0.141 0.000 1.141 445 S CA -0.034 57.999 58.200 -0.278 0.000 0.843 445 S CB 1.275 64.469 63.200 -0.011 0.000 1.122 445 S HN 2.029 nan 8.310 nan 0.000 0.468 446 G N 0.812 109.567 108.800 -0.075 0.000 2.408 446 G HA2 0.180 4.140 3.960 -0.000 0.000 0.217 446 G HA3 0.180 4.140 3.960 -0.000 0.000 0.217 446 G C 0.354 175.220 174.900 -0.057 0.000 1.150 446 G CA 0.452 45.518 45.100 -0.057 0.000 0.776 446 G HN 0.731 nan 8.290 nan 0.000 0.542 447 S N 1.125 116.765 115.700 -0.100 0.000 2.608 447 S HA 0.539 5.008 4.470 -0.000 0.000 0.291 447 S C -2.517 171.877 174.600 -0.343 0.000 1.146 447 S CA -1.030 57.051 58.200 -0.198 0.000 1.043 447 S CB 2.393 65.443 63.200 -0.249 0.000 1.037 447 S HN 0.091 nan 8.310 nan 0.000 0.520 448 P HA 0.339 nan 4.420 nan 0.000 0.275 448 P C -1.302 175.695 177.300 -0.504 0.000 1.228 448 P CA -0.083 62.870 63.100 -0.245 0.000 0.786 448 P CB 0.246 31.897 31.700 -0.083 0.000 0.927 449 F N 0.246 120.255 119.950 0.097 0.000 2.578 449 F HA 0.250 4.777 4.527 -0.000 0.000 0.311 449 F C 0.689 176.536 175.800 0.079 0.000 1.094 449 F CA -0.850 57.207 58.000 0.094 0.000 0.923 449 F CB 1.721 40.804 39.000 0.137 0.000 1.230 449 F HN 0.145 nan 8.300 nan 0.000 0.450 450 D N 2.527 123.076 120.400 0.249 0.000 2.360 450 D HA 0.197 4.836 4.640 -0.000 0.000 0.242 450 D C -2.260 174.092 176.300 0.087 0.000 1.184 450 D CA -0.904 53.175 54.000 0.132 0.000 0.930 450 D CB 0.472 41.324 40.800 0.085 0.000 1.161 450 D HN 0.104 nan 8.370 nan 0.000 0.447 451 P HA -0.005 nan 4.420 nan 0.000 0.266 451 P C -0.699 176.548 177.300 -0.089 0.000 1.193 451 P CA 0.034 63.012 63.100 -0.204 0.000 0.770 451 P CB 0.560 31.947 31.700 -0.522 0.000 0.836 452 V N 2.537 122.431 119.914 -0.035 0.000 2.495 452 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 452 V C 0.120 176.206 176.094 -0.014 0.000 1.031 452 V CA -0.360 61.965 62.300 0.041 0.000 0.871 452 V CB 1.836 33.810 31.823 0.253 0.000 0.988 452 V HN 0.433 nan 8.190 nan 0.000 0.432 453 T N 6.357 120.897 114.554 -0.025 0.000 2.801 453 T HA 0.550 4.900 4.350 -0.000 0.000 0.306 453 T C 0.074 174.758 174.700 -0.028 0.000 1.020 453 T CA -0.263 61.816 62.100 -0.033 0.000 0.948 453 T CB 0.317 69.167 68.868 -0.030 0.000 0.962 453 T HN 0.372 nan 8.240 nan 0.000 0.465 454 L N 4.583 125.780 121.223 -0.042 0.000 2.479 454 L HA 0.177 4.517 4.340 -0.000 0.000 0.270 454 L C -1.073 175.774 176.870 -0.039 0.000 1.236 454 L CA -1.716 53.093 54.840 -0.050 0.000 0.823 454 L CB 0.126 42.136 42.059 -0.081 0.000 1.098 454 L HN 0.354 nan 8.230 nan 0.000 0.500 455 P HA -0.161 nan 4.420 nan 0.000 0.219 455 P C 1.443 178.728 177.300 -0.025 0.000 1.146 455 P CA 1.219 64.301 63.100 -0.030 0.000 0.808 455 P CB 0.109 31.791 31.700 -0.031 0.000 0.779 456 S N -1.862 113.820 115.700 -0.030 0.000 2.547 456 S HA 0.084 4.553 4.470 -0.000 0.000 0.235 456 S C 1.792 176.382 174.600 -0.018 0.000 0.980 456 S CA 0.949 59.134 58.200 -0.024 0.000 0.941 456 S CB -1.308 61.874 63.200 -0.029 0.000 0.763 456 S HN 0.309 nan 8.310 nan 0.000 0.532 457 G N -0.021 108.768 108.800 -0.018 0.000 2.213 457 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 457 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 457 G C -0.079 174.818 174.900 -0.006 0.000 0.991 457 G CA 0.150 45.244 45.100 -0.010 0.000 0.629 457 G HN 0.621 nan 8.290 nan 0.000 0.517 458 Q N 1.569 121.361 119.800 -0.013 0.000 2.314 458 Q HA 0.477 4.817 4.340 -0.000 0.000 0.258 458 Q C 0.249 176.243 176.000 -0.011 0.000 0.954 458 Q CA 0.756 56.556 55.803 -0.005 0.000 0.890 458 Q CB 0.867 29.594 28.738 -0.017 0.000 1.210 458 Q HN 0.471 nan 8.270 nan 0.000 0.410 459 T N 2.872 117.440 114.554 0.024 0.000 2.771 459 T HA 0.532 4.881 4.350 -0.000 0.000 0.281 459 T C -0.224 174.497 174.700 0.035 0.000 0.982 459 T CA -0.709 61.385 62.100 -0.011 0.000 0.978 459 T CB 0.338 69.183 68.868 -0.038 0.000 0.930 459 T HN 0.461 nan 8.240 nan 0.000 0.447 460 L N 3.898 125.100 121.223 -0.035 0.000 2.343 460 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 460 L C -0.815 176.104 176.870 0.082 0.000 1.056 460 L CA -1.237 53.642 54.840 0.064 0.000 0.804 460 L CB 1.179 43.147 42.059 -0.152 0.000 1.203 460 L HN 0.714 nan 8.230 nan 0.000 0.440 461 Y N 2.585 122.986 120.300 0.169 0.000 2.842 461 Y HA 0.258 4.807 4.550 -0.000 0.000 0.334 461 Y C -1.962 174.091 175.900 0.255 0.000 1.019 461 Y CA -2.897 55.321 58.100 0.196 0.000 1.258 461 Y CB 0.262 38.803 38.460 0.135 0.000 1.106 461 Y HN 0.337 nan 8.280 nan 0.000 0.545 462 P HA 0.002 nan 4.420 nan 0.000 0.262 462 P C 0.575 178.072 177.300 0.328 0.000 1.182 462 P CA 0.432 63.796 63.100 0.440 0.000 0.761 462 P CB 1.270 33.262 31.700 0.488 0.000 0.795 463 G N 2.444 111.415 108.800 0.284 0.000 2.504 463 G HA2 0.271 4.231 3.960 -0.000 0.000 0.288 463 G HA3 0.271 4.231 3.960 -0.000 0.000 0.288 463 G C -0.861 174.128 174.900 0.147 0.000 1.182 463 G CA -0.486 44.779 45.100 0.274 0.000 0.894 463 G HN 0.586 nan 8.290 nan 0.000 0.521 464 Q N 0.151 119.976 119.800 0.041 0.000 2.425 464 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 464 Q C 0.274 176.000 176.000 -0.457 0.000 1.032 464 Q CA -0.700 55.042 55.803 -0.101 0.000 0.798 464 Q CB 0.805 29.561 28.738 0.030 0.000 1.210 464 Q HN 0.589 nan 8.270 nan 0.000 0.491 465 G N 4.339 112.855 108.800 -0.473 0.000 2.741 465 G HA2 0.070 4.030 3.960 -0.000 0.000 0.301 465 G HA3 0.070 4.030 3.960 -0.000 0.000 0.301 465 G C -0.471 174.252 174.900 -0.295 0.000 0.834 465 G CA -0.182 44.542 45.100 -0.627 0.000 1.683 465 G HN 0.553 nan 8.290 nan 0.000 0.506 466 N N 1.431 120.017 118.700 -0.190 0.000 2.262 466 N HA 0.127 4.866 4.740 -0.000 0.000 0.295 466 N C 0.815 176.381 175.510 0.093 0.000 1.161 466 N CA -0.814 52.252 53.050 0.027 0.000 0.767 466 N CB 1.448 40.012 38.487 0.129 0.000 1.499 466 N HN 0.119 nan 8.380 nan 0.000 0.476 467 N N 0.646 119.467 118.700 0.201 0.000 2.132 467 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 467 N C 1.451 176.938 175.510 -0.039 0.000 1.015 467 N CA 1.763 54.976 53.050 0.271 0.000 0.864 467 N CB -0.388 38.452 38.487 0.587 0.000 1.006 467 N HN 0.688 nan 8.380 nan 0.000 0.430 468 S N -0.075 115.542 115.700 -0.139 0.000 2.444 468 S HA -0.210 4.260 4.470 -0.000 0.000 0.244 468 S C 1.730 175.903 174.600 -0.710 0.000 1.025 468 S CA 0.999 58.747 58.200 -0.753 0.000 0.995 468 S CB -0.750 62.159 63.200 -0.484 0.000 0.781 468 S HN 0.426 nan 8.310 nan 0.000 0.496 469 Y N 0.536 120.608 120.300 -0.380 0.000 2.519 469 Y HA 0.206 4.756 4.550 -0.000 0.000 0.287 469 Y C 2.178 177.945 175.900 -0.222 0.000 1.128 469 Y CA 0.437 58.375 58.100 -0.270 0.000 1.282 469 Y CB 0.326 38.663 38.460 -0.205 0.000 1.027 469 Y HN 0.180 nan 8.280 nan 0.000 0.551 470 V N -1.586 118.269 119.914 -0.099 0.000 2.854 470 V HA -0.128 3.992 4.120 -0.000 0.000 0.236 470 V C 1.827 177.909 176.094 -0.020 0.000 1.157 470 V CA 0.798 63.099 62.300 0.002 0.000 1.187 470 V CB -0.753 31.176 31.823 0.177 0.000 0.949 470 V HN 0.323 nan 8.190 nan 0.000 0.488 471 F N 1.747 121.777 119.950 0.135 0.000 2.216 471 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 471 F C -0.305 175.409 175.800 -0.143 0.000 1.085 471 F CA 0.999 59.082 58.000 0.138 0.000 1.326 471 F CB -2.670 36.548 39.000 0.363 0.000 1.027 471 F HN 0.258 nan 8.300 nan 0.000 0.497 472 P HA -0.012 nan 4.420 nan 0.000 0.214 472 P C 2.129 179.275 177.300 -0.256 0.000 1.162 472 P CA 2.325 65.247 63.100 -0.297 0.000 0.879 472 P CB -0.431 31.062 31.700 -0.344 0.000 0.786 473 G N -0.401 108.276 108.800 -0.204 0.000 2.422 473 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.218 473 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.218 473 G C 1.616 176.427 174.900 -0.149 0.000 1.146 473 G CA 0.570 45.580 45.100 -0.149 0.000 0.769 473 G HN 0.147 nan 8.290 nan 0.000 0.547 474 V N 1.340 121.159 119.914 -0.158 0.000 2.427 474 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 474 V C 3.260 179.245 176.094 -0.182 0.000 1.051 474 V CA 1.902 64.073 62.300 -0.215 0.000 1.048 474 V CB -0.609 31.023 31.823 -0.318 0.000 0.666 474 V HN 0.474 nan 8.190 nan 0.000 0.456 475 A N -0.473 122.246 122.820 -0.167 0.000 1.873 475 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 475 A C 2.274 179.790 177.584 -0.113 0.000 1.186 475 A CA 1.681 53.633 52.037 -0.141 0.000 0.616 475 A CB -0.581 18.175 19.000 -0.408 0.000 0.823 475 A HN 0.435 nan 8.150 nan 0.000 0.442 476 L N -0.565 120.572 121.223 -0.143 0.000 2.043 476 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 476 L C 2.547 179.374 176.870 -0.071 0.000 1.075 476 L CA 1.814 56.596 54.840 -0.097 0.000 0.752 476 L CB -0.821 41.177 42.059 -0.102 0.000 0.891 476 L HN 0.498 nan 8.230 nan 0.000 0.432 477 G N -0.990 107.758 108.800 -0.087 0.000 2.434 477 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.214 477 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.214 477 G C 1.540 176.394 174.900 -0.076 0.000 1.202 477 G CA 0.889 45.943 45.100 -0.076 0.000 0.788 477 G HN 0.271 nan 8.290 nan 0.000 0.539 478 V N 1.351 121.208 119.914 -0.095 0.000 2.255 478 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 478 V C 2.826 178.893 176.094 -0.044 0.000 1.051 478 V CA 1.803 64.054 62.300 -0.081 0.000 1.018 478 V CB -0.511 31.275 31.823 -0.062 0.000 0.641 478 V HN 0.392 nan 8.190 nan 0.000 0.445 479 I N -0.194 120.365 120.570 -0.018 0.000 2.127 479 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 479 I C 2.663 178.792 176.117 0.020 0.000 1.075 479 I CA 1.786 63.089 61.300 0.005 0.000 1.334 479 I CB -0.519 37.489 38.000 0.013 0.000 1.040 479 I HN 0.256 nan 8.210 nan 0.000 0.405 480 S N 0.373 116.090 115.700 0.027 0.000 2.359 480 S HA -0.251 4.218 4.470 -0.000 0.000 0.223 480 S C 2.008 176.716 174.600 0.180 0.000 1.039 480 S CA 1.942 60.215 58.200 0.122 0.000 1.042 480 S CB -0.413 62.855 63.200 0.113 0.000 0.915 480 S HN 0.739 nan 8.310 nan 0.000 0.439 481 C N 0.443 119.757 119.300 0.024 0.000 2.799 481 C HA 0.628 5.088 4.460 -0.000 0.000 0.267 481 C C 1.553 176.408 174.990 -0.226 0.000 1.257 481 C CA -0.302 58.623 59.018 -0.156 0.000 1.702 481 C CB -0.986 26.543 27.740 -0.352 0.000 1.934 481 C HN 0.664 nan 8.230 nan 0.000 0.594 482 G N 1.395 110.125 108.800 -0.115 0.000 2.298 482 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.287 482 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.287 482 G C -0.345 174.472 174.900 -0.139 0.000 1.075 482 G CA 0.312 45.352 45.100 -0.101 0.000 0.960 482 G HN 0.914 nan 8.290 nan 0.000 0.502 483 L N 0.167 121.301 121.223 -0.148 0.000 2.597 483 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 483 L C 1.702 178.487 176.870 -0.142 0.000 1.157 483 L CA 0.584 55.335 54.840 -0.148 0.000 0.928 483 L CB -0.028 41.947 42.059 -0.139 0.000 1.216 483 L HN 0.355 nan 8.230 nan 0.000 0.481 484 K N 3.940 124.236 120.400 -0.173 0.000 2.020 484 K HA -0.092 4.228 4.320 -0.000 0.000 0.212 484 K C 0.002 176.206 176.600 -0.660 0.000 1.050 484 K CA 1.446 57.508 56.287 -0.376 0.000 0.929 484 K CB -0.119 32.186 32.500 -0.325 0.000 0.714 484 K HN 0.647 nan 8.250 nan 0.000 0.443 485 H N -1.201 117.886 119.070 0.028 0.000 2.821 485 H HA 0.351 4.906 4.556 -0.000 0.000 0.373 485 H C -0.618 174.729 175.328 0.031 0.000 1.165 485 H CA -0.787 55.292 56.048 0.052 0.000 1.154 485 H CB 1.615 31.402 29.762 0.041 0.000 1.765 485 H HN -0.053 nan 8.280 nan 0.000 0.549 486 I N 1.904 122.580 120.570 0.177 0.000 2.330 486 I HA 0.280 4.449 4.170 -0.000 0.000 0.286 486 I C 1.008 177.213 176.117 0.146 0.000 1.025 486 I CA -0.462 60.890 61.300 0.086 0.000 1.197 486 I CB 1.165 39.200 38.000 0.059 0.000 1.358 486 I HN 0.508 nan 8.210 nan 0.000 0.467 487 G N 3.497 112.349 108.800 0.086 0.000 2.528 487 G HA2 0.130 4.090 3.960 -0.000 0.000 0.289 487 G HA3 0.130 4.090 3.960 -0.000 0.000 0.289 487 G C 0.477 175.483 174.900 0.177 0.000 1.192 487 G CA -0.360 44.811 45.100 0.118 0.000 0.921 487 G HN 0.604 nan 8.290 nan 0.000 0.512 488 D N 0.108 120.634 120.400 0.210 0.000 2.221 488 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 488 D C 2.119 178.551 176.300 0.220 0.000 0.982 488 D CA 1.383 55.557 54.000 0.290 0.000 0.857 488 D CB 0.038 40.953 40.800 0.191 0.000 0.934 488 D HN 0.659 nan 8.370 nan 0.000 0.475 489 D N 1.061 121.529 120.400 0.113 0.000 2.149 489 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 489 D C 2.111 178.419 176.300 0.014 0.000 0.990 489 D CA 0.594 54.633 54.000 0.065 0.000 0.839 489 D CB -0.597 40.225 40.800 0.036 0.000 0.948 489 D HN 0.121 nan 8.370 nan 0.000 0.460 490 V N 0.258 120.127 119.914 -0.074 0.000 2.332 490 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 490 V C 2.375 178.282 176.094 -0.312 0.000 1.055 490 V CA 1.587 63.729 62.300 -0.263 0.000 1.038 490 V CB -0.799 30.726 31.823 -0.498 0.000 0.651 490 V HN 0.081 nan 8.190 nan 0.000 0.450 491 F N -0.942 119.004 119.950 -0.008 0.000 2.293 491 F HA -0.027 4.499 4.527 -0.000 0.000 0.297 491 F C 2.036 177.857 175.800 0.034 0.000 1.089 491 F CA 1.074 59.079 58.000 0.009 0.000 1.377 491 F CB -0.418 38.602 39.000 0.033 0.000 1.051 491 F HN 0.123 nan 8.300 nan 0.000 0.511 492 L N -0.046 121.295 121.223 0.196 0.000 2.056 492 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 492 L C 2.179 179.100 176.870 0.085 0.000 1.078 492 L CA 2.048 56.970 54.840 0.138 0.000 0.749 492 L CB -1.301 40.827 42.059 0.115 0.000 0.901 492 L HN 0.027 nan 8.230 nan 0.000 0.433 493 T N -1.036 113.545 114.554 0.045 0.000 2.788 493 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 493 T C 1.693 176.401 174.700 0.013 0.000 1.044 493 T CA 1.866 63.976 62.100 0.016 0.000 1.139 493 T CB -0.455 68.403 68.868 -0.015 0.000 0.867 493 T HN 0.433 nan 8.240 nan 0.000 0.454 494 T N 1.719 116.275 114.554 0.003 0.000 2.867 494 T HA 0.072 4.422 4.350 -0.000 0.000 0.268 494 T C 2.360 177.098 174.700 0.063 0.000 1.057 494 T CA 0.939 63.045 62.100 0.010 0.000 1.136 494 T CB -0.369 68.489 68.868 -0.018 0.000 0.874 494 T HN 0.425 nan 8.240 nan 0.000 0.466 495 A N 1.734 124.610 122.820 0.093 0.000 1.930 495 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 495 A C 2.171 179.796 177.584 0.069 0.000 1.175 495 A CA 1.353 53.453 52.037 0.104 0.000 0.627 495 A CB -0.392 18.683 19.000 0.125 0.000 0.815 495 A HN 0.562 nan 8.150 nan 0.000 0.443 496 E N -0.240 119.994 120.200 0.056 0.000 2.072 496 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 496 E C 1.960 178.579 176.600 0.031 0.000 0.985 496 E CA 1.183 57.607 56.400 0.039 0.000 0.801 496 E CB -0.316 29.404 29.700 0.035 0.000 0.750 496 E HN 0.377 nan 8.360 nan 0.000 0.452 497 V N 1.733 121.665 119.914 0.031 0.000 2.287 497 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 497 V C 2.290 178.406 176.094 0.036 0.000 1.053 497 V CA 1.663 63.979 62.300 0.026 0.000 1.027 497 V CB -0.447 31.387 31.823 0.017 0.000 0.646 497 V HN 0.258 nan 8.190 nan 0.000 0.447 498 I N 0.377 120.979 120.570 0.054 0.000 2.179 498 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 498 I C 2.688 178.825 176.117 0.034 0.000 1.088 498 I CA 1.580 62.923 61.300 0.072 0.000 1.357 498 I CB -0.632 37.434 38.000 0.110 0.000 1.051 498 I HN 0.296 nan 8.210 nan 0.000 0.409 499 A N -0.056 122.771 122.820 0.011 0.000 1.908 499 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 499 A C 2.197 179.774 177.584 -0.011 0.000 1.181 499 A CA 1.683 53.704 52.037 -0.026 0.000 0.627 499 A CB -0.632 18.354 19.000 -0.023 0.000 0.818 499 A HN 0.378 nan 8.150 nan 0.000 0.445 500 Q N -0.361 119.443 119.800 0.006 0.000 2.297 500 Q HA -0.118 4.222 4.340 -0.000 0.000 0.208 500 Q C 1.075 177.080 176.000 0.010 0.000 0.981 500 Q CA 1.304 57.112 55.803 0.008 0.000 0.876 500 Q CB -0.006 28.740 28.738 0.013 0.000 0.921 500 Q HN 0.594 nan 8.270 nan 0.000 0.446 501 E N -0.896 119.314 120.200 0.017 0.000 2.463 501 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 501 E C -0.624 175.988 176.600 0.020 0.000 1.041 501 E CA 0.010 56.425 56.400 0.024 0.000 0.879 501 E CB 0.530 30.257 29.700 0.045 0.000 0.997 501 E HN 0.020 nan 8.360 nan 0.000 0.478 502 V N 2.553 122.467 119.914 0.000 0.000 2.385 502 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 502 V C 0.682 176.771 176.094 -0.009 0.000 1.043 502 V CA -0.582 61.711 62.300 -0.012 0.000 0.906 502 V CB 1.068 32.860 31.823 -0.052 0.000 0.995 502 V HN 0.120 nan 8.190 nan 0.000 0.467 503 S N 2.782 118.479 115.700 -0.005 0.000 2.652 503 S HA 0.314 4.784 4.470 -0.000 0.000 0.270 503 S C 0.981 175.576 174.600 -0.008 0.000 1.243 503 S CA -0.267 57.929 58.200 -0.006 0.000 0.999 503 S CB 1.631 64.828 63.200 -0.006 0.000 0.973 503 S HN 0.697 nan 8.310 nan 0.000 0.544 504 E N 0.739 120.935 120.200 -0.007 0.000 2.085 504 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 504 E C 1.814 178.410 176.600 -0.007 0.000 0.994 504 E CA 1.986 58.383 56.400 -0.005 0.000 0.801 504 E CB -0.411 29.287 29.700 -0.004 0.000 0.743 504 E HN 0.841 nan 8.360 nan 0.000 0.453 505 E N -0.204 119.989 120.200 -0.011 0.000 2.085 505 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 505 E C 1.869 178.456 176.600 -0.021 0.000 0.994 505 E CA 1.494 57.883 56.400 -0.018 0.000 0.801 505 E CB -0.164 29.520 29.700 -0.025 0.000 0.743 505 E HN 0.412 nan 8.360 nan 0.000 0.453 506 N N -0.212 118.477 118.700 -0.018 0.000 2.043 506 N HA -0.192 4.547 4.740 -0.000 0.000 0.193 506 N C 1.746 177.260 175.510 0.007 0.000 1.037 506 N CA 0.787 53.830 53.050 -0.012 0.000 0.851 506 N CB -0.085 38.400 38.487 -0.003 0.000 1.027 506 N HN 0.048 nan 8.380 nan 0.000 0.422 507 L N 1.820 123.044 121.223 0.002 0.000 2.042 507 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 507 L C 2.184 179.064 176.870 0.017 0.000 1.076 507 L CA 1.635 56.480 54.840 0.008 0.000 0.749 507 L CB -0.812 41.246 42.059 -0.001 0.000 0.893 507 L HN 0.226 nan 8.230 nan 0.000 0.432 508 Q N -0.974 118.832 119.800 0.010 0.000 2.291 508 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 508 Q C 1.718 177.734 176.000 0.027 0.000 0.976 508 Q CA 1.388 57.198 55.803 0.011 0.000 0.875 508 Q CB -0.060 28.681 28.738 0.005 0.000 0.927 508 Q HN 0.612 nan 8.270 nan 0.000 0.450 509 E N -1.185 119.042 120.200 0.044 0.000 2.447 509 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 509 E C 0.791 177.478 176.600 0.146 0.000 1.028 509 E CA 0.366 56.831 56.400 0.109 0.000 0.876 509 E CB 0.641 30.390 29.700 0.082 0.000 0.885 509 E HN 0.458 nan 8.360 nan 0.000 0.500 510 G N 2.116 110.976 108.800 0.101 0.000 2.144 510 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 510 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 510 G C -0.004 175.006 174.900 0.183 0.000 0.988 510 G CA -0.441 44.735 45.100 0.126 0.000 0.659 510 G HN 0.091 nan 8.290 nan 0.000 0.522 511 R N 0.092 120.676 120.500 0.140 0.000 2.234 511 R HA 0.546 4.886 4.340 -0.000 0.000 0.324 511 R C 1.309 177.623 176.300 0.024 0.000 1.054 511 R CA -0.511 55.666 56.100 0.128 0.000 0.912 511 R CB 0.665 31.031 30.300 0.110 0.000 1.030 511 R HN 0.227 nan 8.270 nan 0.000 0.455 512 L N 3.090 124.286 121.223 -0.046 0.000 2.592 512 L HA 0.182 4.522 4.340 -0.000 0.000 0.227 512 L C -0.412 176.014 176.870 -0.740 0.000 1.127 512 L CA 0.334 54.974 54.840 -0.334 0.000 0.884 512 L CB 0.034 41.872 42.059 -0.368 0.000 1.065 512 L HN 0.584 nan 8.230 nan 0.000 0.457 513 Y N -0.901 119.333 120.300 -0.110 0.000 2.524 513 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 513 Y C -2.241 173.605 175.900 -0.089 0.000 1.005 513 Y CA -2.742 55.214 58.100 -0.240 0.000 1.025 513 Y CB 1.292 39.393 38.460 -0.599 0.000 1.275 513 Y HN -0.205 nan 8.280 nan 0.000 0.460 514 P HA 0.087 nan 4.420 nan 0.000 0.269 514 P C -2.676 174.760 177.300 0.227 0.000 1.215 514 P CA -1.189 62.000 63.100 0.149 0.000 0.780 514 P CB 0.244 32.036 31.700 0.154 0.000 0.898 515 P HA -0.011 nan 4.420 nan 0.000 0.266 515 P C 1.148 178.534 177.300 0.143 0.000 1.193 515 P CA 0.092 63.269 63.100 0.129 0.000 0.770 515 P CB 0.213 31.942 31.700 0.048 0.000 0.836 516 L N 4.427 125.723 121.223 0.121 0.000 2.191 516 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 516 L C 2.148 178.997 176.870 -0.036 0.000 1.103 516 L CA 1.498 56.346 54.840 0.013 0.000 0.769 516 L CB -0.641 41.416 42.059 -0.003 0.000 0.908 516 L HN 0.211 nan 8.230 nan 0.000 0.438 517 V N -0.847 119.064 119.914 -0.005 0.000 3.078 517 V HA -0.182 3.938 4.120 -0.000 0.000 0.265 517 V C 1.995 178.076 176.094 -0.023 0.000 1.122 517 V CA 1.895 64.183 62.300 -0.020 0.000 1.141 517 V CB -0.563 31.254 31.823 -0.010 0.000 0.735 517 V HN 0.793 nan 8.190 nan 0.000 0.498 518 T N -3.552 110.996 114.554 -0.009 0.000 3.092 518 T HA 0.095 4.444 4.350 -0.000 0.000 0.258 518 T C 1.553 176.240 174.700 -0.023 0.000 1.031 518 T CA 0.435 62.531 62.100 -0.007 0.000 0.925 518 T CB 0.047 68.926 68.868 0.019 0.000 1.036 518 T HN 0.290 nan 8.240 nan 0.000 0.544 519 I N 1.992 122.519 120.570 -0.072 0.000 2.399 519 I HA -0.181 3.988 4.170 -0.000 0.000 0.254 519 I C 2.297 178.339 176.117 -0.125 0.000 1.146 519 I CA 1.557 62.766 61.300 -0.151 0.000 1.412 519 I CB -0.264 37.545 38.000 -0.317 0.000 1.076 519 I HN 0.329 nan 8.210 nan 0.000 0.432 520 Q N -0.479 119.267 119.800 -0.091 0.000 2.083 520 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 520 Q C 2.152 178.117 176.000 -0.058 0.000 0.969 520 Q CA 1.378 57.135 55.803 -0.077 0.000 0.838 520 Q CB -0.318 28.384 28.738 -0.059 0.000 0.900 520 Q HN 0.627 nan 8.270 nan 0.000 0.436 521 Q N 0.137 119.913 119.800 -0.040 0.000 2.167 521 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 521 Q C 2.230 178.221 176.000 -0.016 0.000 0.970 521 Q CA 1.127 56.915 55.803 -0.025 0.000 0.855 521 Q CB 0.034 28.764 28.738 -0.014 0.000 0.911 521 Q HN 0.247 nan 8.270 nan 0.000 0.438 522 V N 0.526 120.435 119.914 -0.009 0.000 2.548 522 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 522 V C 2.186 178.273 176.094 -0.012 0.000 1.055 522 V CA 1.578 63.887 62.300 0.015 0.000 1.065 522 V CB -0.311 31.555 31.823 0.072 0.000 0.681 522 V HN 0.255 nan 8.190 nan 0.000 0.462 523 S N 0.305 115.974 115.700 -0.052 0.000 2.383 523 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 523 S C 1.886 176.448 174.600 -0.063 0.000 1.026 523 S CA 1.433 59.586 58.200 -0.079 0.000 0.981 523 S CB -0.347 62.781 63.200 -0.119 0.000 0.818 523 S HN 0.460 nan 8.310 nan 0.000 0.472 524 L N 2.350 123.543 121.223 -0.050 0.000 2.012 524 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 524 L C 1.844 178.699 176.870 -0.025 0.000 1.073 524 L CA 1.860 56.676 54.840 -0.039 0.000 0.748 524 L CB -0.654 41.385 42.059 -0.033 0.000 0.891 524 L HN 0.117 nan 8.230 nan 0.000 0.431 525 K N -0.493 119.896 120.400 -0.017 0.000 2.148 525 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 525 K C 2.157 178.749 176.600 -0.013 0.000 1.050 525 K CA 1.632 57.915 56.287 -0.007 0.000 0.942 525 K CB -0.255 32.246 32.500 0.001 0.000 0.724 525 K HN 0.402 nan 8.250 nan 0.000 0.446 526 I N 1.231 121.787 120.570 -0.024 0.000 2.252 526 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 526 I C 2.577 178.662 176.117 -0.054 0.000 1.102 526 I CA 0.978 62.255 61.300 -0.038 0.000 1.385 526 I CB -0.386 37.585 38.000 -0.049 0.000 1.064 526 I HN 0.133 nan 8.210 nan 0.000 0.414 527 A N 0.434 123.222 122.820 -0.054 0.000 1.877 527 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 527 A C 2.435 180.008 177.584 -0.018 0.000 1.186 527 A CA 1.600 53.607 52.037 -0.051 0.000 0.620 527 A CB -0.988 17.982 19.000 -0.050 0.000 0.822 527 A HN 0.215 nan 8.150 nan 0.000 0.443 528 V N 0.114 120.028 119.914 -0.000 0.000 2.287 528 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 528 V C 2.721 178.828 176.094 0.023 0.000 1.053 528 V CA 2.530 64.847 62.300 0.028 0.000 1.027 528 V CB -0.802 31.036 31.823 0.024 0.000 0.646 528 V HN 0.644 nan 8.190 nan 0.000 0.447 529 R N 0.395 120.895 120.500 0.001 0.000 2.070 529 R HA -0.106 4.233 4.340 -0.000 0.000 0.233 529 R C 2.048 178.337 176.300 -0.017 0.000 1.137 529 R CA 1.919 58.017 56.100 -0.004 0.000 0.945 529 R CB -0.809 29.483 30.300 -0.013 0.000 0.845 529 R HN 0.507 nan 8.270 nan 0.000 0.430 530 I N 0.313 120.854 120.570 -0.048 0.000 2.208 530 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 530 I C 2.281 178.359 176.117 -0.064 0.000 1.097 530 I CA 1.426 62.677 61.300 -0.081 0.000 1.363 530 I CB -0.541 37.382 38.000 -0.128 0.000 1.051 530 I HN 0.334 nan 8.210 nan 0.000 0.413 531 A N 1.122 123.927 122.820 -0.025 0.000 1.865 531 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 531 A C 2.310 179.948 177.584 0.090 0.000 1.191 531 A CA 1.901 53.943 52.037 0.007 0.000 0.623 531 A CB -0.571 18.500 19.000 0.119 0.000 0.826 531 A HN 0.329 nan 8.150 nan 0.000 0.444 532 K N -0.760 119.707 120.400 0.112 0.000 2.044 532 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 532 K C 2.096 178.753 176.600 0.095 0.000 1.049 532 K CA 1.837 58.200 56.287 0.127 0.000 0.927 532 K CB -0.219 32.322 32.500 0.067 0.000 0.713 532 K HN 0.430 nan 8.250 nan 0.000 0.443 533 E N 0.549 120.769 120.200 0.033 0.000 2.058 533 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 533 E C 1.892 178.490 176.600 -0.002 0.000 0.997 533 E CA 1.489 57.896 56.400 0.011 0.000 0.801 533 E CB -0.287 29.401 29.700 -0.019 0.000 0.746 533 E HN 0.350 nan 8.360 nan 0.000 0.450 534 A N -0.363 122.419 122.820 -0.065 0.000 1.892 534 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 534 A C 2.064 179.573 177.584 -0.125 0.000 1.188 534 A CA 1.793 53.739 52.037 -0.151 0.000 0.631 534 A CB -1.003 17.813 19.000 -0.306 0.000 0.822 534 A HN 0.372 nan 8.150 nan 0.000 0.447 535 Y N -0.395 119.901 120.300 -0.007 0.000 2.242 535 Y HA -0.132 4.417 4.550 -0.000 0.000 0.291 535 Y C 2.551 178.482 175.900 0.051 0.000 1.137 535 Y CA 1.508 59.626 58.100 0.030 0.000 1.181 535 Y CB -0.391 38.065 38.460 -0.006 0.000 0.989 535 Y HN 0.388 nan 8.280 nan 0.000 0.527 536 R N 0.748 121.353 120.500 0.174 0.000 2.080 536 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 536 R C 1.004 177.353 176.300 0.082 0.000 1.137 536 R CA 2.000 58.165 56.100 0.108 0.000 0.943 536 R CB -0.304 30.039 30.300 0.071 0.000 0.846 536 R HN 0.281 nan 8.270 nan 0.000 0.431 537 N N 1.425 120.161 118.700 0.060 0.000 2.383 537 N HA -0.031 4.708 4.740 -0.000 0.000 0.192 537 N C -0.485 175.058 175.510 0.054 0.000 1.141 537 N CA 0.311 53.388 53.050 0.045 0.000 0.851 537 N CB -0.036 38.467 38.487 0.026 0.000 0.976 537 N HN 0.292 nan 8.380 nan 0.000 0.465 538 N N 0.432 119.183 118.700 0.085 0.000 2.727 538 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 538 N C 0.214 175.771 175.510 0.077 0.000 1.048 538 N CA 1.287 54.405 53.050 0.112 0.000 0.714 538 N CB -1.571 36.968 38.487 0.087 0.000 0.959 538 N HN 0.489 nan 8.380 nan 0.000 0.544 539 T N -4.351 110.218 114.554 0.025 0.000 3.044 539 T HA 0.534 4.883 4.350 -0.000 0.000 0.260 539 T C 0.787 175.448 174.700 -0.066 0.000 1.019 539 T CA 0.267 62.370 62.100 0.003 0.000 0.921 539 T CB 0.610 69.478 68.868 0.000 0.000 1.053 539 T HN 0.456 nan 8.240 nan 0.000 0.533 540 A N 0.732 123.470 122.820 -0.137 0.000 2.259 540 A HA 0.765 5.084 4.320 -0.000 0.000 0.278 540 A C 1.023 178.535 177.584 -0.120 0.000 1.107 540 A CA -0.461 51.369 52.037 -0.345 0.000 0.828 540 A CB 0.730 19.133 19.000 -0.995 0.000 1.111 540 A HN 0.282 nan 8.150 nan 0.000 0.498 541 S N -1.452 114.127 115.700 -0.201 0.000 2.653 541 S HA 0.088 4.558 4.470 -0.000 0.000 0.259 541 S C 0.232 174.803 174.600 -0.047 0.000 1.076 541 S CA 0.156 58.363 58.200 0.011 0.000 1.051 541 S CB 0.287 63.490 63.200 0.005 0.000 0.994 541 S HN 0.752 nan 8.310 nan 0.000 0.552 542 T N 3.188 117.584 114.554 -0.264 0.000 2.743 542 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 542 T C -1.081 173.382 174.700 -0.395 0.000 0.908 542 T CA 0.555 62.542 62.100 -0.188 0.000 1.092 542 T CB -0.212 68.596 68.868 -0.101 0.000 0.882 542 T HN 0.152 nan 8.240 nan 0.000 0.531 543 Y N 2.245 122.585 120.300 0.067 0.000 2.576 543 Y HA 0.496 5.046 4.550 -0.000 0.000 0.346 543 Y C -1.648 174.245 175.900 -0.010 0.000 1.018 543 Y CA -2.426 55.696 58.100 0.038 0.000 1.050 543 Y CB 0.774 39.264 38.460 0.051 0.000 1.280 543 Y HN 0.488 nan 8.280 nan 0.000 0.474 544 P HA 0.077 nan 4.420 nan 0.000 0.272 544 P C -1.119 176.160 177.300 -0.035 0.000 1.230 544 P CA -0.654 62.542 63.100 0.160 0.000 0.788 544 P CB 0.897 32.625 31.700 0.047 0.000 0.949 545 Q N 1.498 121.248 119.800 -0.083 0.000 2.337 545 Q HA 0.175 4.515 4.340 -0.000 0.000 0.270 545 Q C -2.003 173.714 176.000 -0.472 0.000 1.002 545 Q CA -1.460 54.001 55.803 -0.570 0.000 0.888 545 Q CB 0.122 28.334 28.738 -0.877 0.000 1.222 545 Q HN 0.272 nan 8.270 nan 0.000 0.400 546 P HA -0.007 nan 4.420 nan 0.000 0.268 546 P C -0.417 176.726 177.300 -0.261 0.000 1.205 546 P CA 0.118 62.977 63.100 -0.402 0.000 0.771 546 P CB 0.684 32.075 31.700 -0.515 0.000 0.858 547 E N 0.568 120.677 120.200 -0.153 0.000 2.106 547 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 547 E C -0.002 176.555 176.600 -0.073 0.000 0.984 547 E CA 1.154 57.492 56.400 -0.104 0.000 0.806 547 E CB 0.026 29.688 29.700 -0.063 0.000 0.750 547 E HN 0.515 nan 8.360 nan 0.000 0.458 548 D N -0.445 119.932 120.400 -0.039 0.000 2.438 548 D HA 0.168 4.808 4.640 -0.000 0.000 0.257 548 D C 0.713 177.042 176.300 0.049 0.000 1.148 548 D CA -0.116 53.886 54.000 0.003 0.000 0.902 548 D CB 0.700 41.511 40.800 0.020 0.000 1.062 548 D HN -0.082 nan 8.370 nan 0.000 0.518 549 L N 1.907 123.153 121.223 0.037 0.000 2.043 549 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 549 L C 2.236 179.199 176.870 0.155 0.000 1.075 549 L CA 1.249 56.160 54.840 0.117 0.000 0.752 549 L CB -0.185 41.929 42.059 0.092 0.000 0.891 549 L HN 0.561 nan 8.230 nan 0.000 0.432 550 E N 0.309 120.559 120.200 0.085 0.000 2.031 550 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 550 E C 2.235 178.869 176.600 0.056 0.000 0.994 550 E CA 1.246 57.680 56.400 0.057 0.000 0.800 550 E CB -0.032 29.685 29.700 0.030 0.000 0.752 550 E HN 0.446 nan 8.360 nan 0.000 0.447 551 A N 0.595 123.454 122.820 0.065 0.000 1.940 551 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 551 A C 1.998 179.633 177.584 0.084 0.000 1.176 551 A CA 1.398 53.468 52.037 0.056 0.000 0.631 551 A CB -0.879 18.154 19.000 0.055 0.000 0.814 551 A HN 0.532 nan 8.150 nan 0.000 0.446 552 F N 0.754 120.697 119.950 -0.012 0.000 2.075 552 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 552 F C 1.964 177.762 175.800 -0.003 0.000 1.113 552 F CA 1.714 59.709 58.000 -0.008 0.000 1.218 552 F CB -0.380 38.615 39.000 -0.008 0.000 0.984 552 F HN 0.180 nan 8.300 nan 0.000 0.472 553 I N 0.183 120.676 120.570 -0.130 0.000 2.226 553 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 553 I C 2.602 178.601 176.117 -0.196 0.000 1.100 553 I CA 1.326 62.485 61.300 -0.234 0.000 1.374 553 I CB -0.563 37.411 38.000 -0.042 0.000 1.057 553 I HN 0.097 nan 8.210 nan 0.000 0.413 554 R N 0.735 121.171 120.500 -0.106 0.000 2.117 554 R HA -0.173 4.166 4.340 -0.000 0.000 0.243 554 R C 2.411 178.645 176.300 -0.109 0.000 1.143 554 R CA 1.948 57.997 56.100 -0.084 0.000 0.968 554 R CB -0.395 29.877 30.300 -0.047 0.000 0.863 554 R HN 0.485 nan 8.270 nan 0.000 0.444 555 S N -0.517 115.098 115.700 -0.141 0.000 2.561 555 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 555 S C 1.628 176.117 174.600 -0.184 0.000 0.977 555 S CA 0.491 58.610 58.200 -0.136 0.000 0.926 555 S CB 0.355 63.492 63.200 -0.105 0.000 0.769 555 S HN 0.153 nan 8.310 nan 0.000 0.533 556 Q N 0.745 120.385 119.800 -0.267 0.000 2.384 556 Q HA 0.389 4.728 4.340 -0.000 0.000 0.207 556 Q C 0.012 175.937 176.000 -0.124 0.000 0.904 556 Q CA -0.022 55.630 55.803 -0.251 0.000 0.933 556 Q CB 0.418 28.904 28.738 -0.420 0.000 1.077 556 Q HN 0.435 nan 8.270 nan 0.000 0.522 557 V N 1.676 121.529 119.914 -0.100 0.000 2.715 557 V HA -0.054 4.066 4.120 -0.000 0.000 0.299 557 V C 0.111 176.216 176.094 0.019 0.000 1.054 557 V CA -0.446 61.832 62.300 -0.037 0.000 1.077 557 V CB 0.148 31.942 31.823 -0.049 0.000 0.972 557 V HN 0.252 nan 8.190 nan 0.000 0.484 558 Y N 3.854 124.103 120.300 -0.085 0.000 2.597 558 Y HA 0.209 4.759 4.550 -0.000 0.000 0.336 558 Y C 0.671 176.524 175.900 -0.079 0.000 1.216 558 Y CA 0.630 58.682 58.100 -0.079 0.000 1.463 558 Y CB 0.736 39.131 38.460 -0.108 0.000 1.303 558 Y HN 0.635 nan 8.280 nan 0.000 0.576 559 S N 3.098 118.426 115.700 -0.620 0.000 2.472 559 S HA 0.298 4.768 4.470 -0.000 0.000 0.303 559 S C 0.532 174.608 174.600 -0.873 0.000 1.099 559 S CA -0.447 57.421 58.200 -0.553 0.000 1.077 559 S CB 1.464 64.475 63.200 -0.316 0.000 1.031 559 S HN 0.859 nan 8.310 nan 0.000 0.487 560 T N 2.897 117.132 114.554 -0.532 0.000 3.088 560 T HA 0.083 4.433 4.350 -0.000 0.000 0.259 560 T C 0.006 174.478 174.700 -0.380 0.000 1.122 560 T CA 0.391 62.242 62.100 -0.416 0.000 1.095 560 T CB -0.233 68.505 68.868 -0.217 0.000 0.930 560 T HN 0.598 nan 8.240 nan 0.000 0.508 561 D N 0.800 121.010 120.400 -0.317 0.000 2.372 561 D HA 0.107 4.747 4.640 -0.000 0.000 0.243 561 D C -0.178 176.005 176.300 -0.194 0.000 1.121 561 D CA 0.077 53.929 54.000 -0.247 0.000 0.898 561 D CB 0.683 41.396 40.800 -0.144 0.000 1.202 561 D HN 0.349 nan 8.370 nan 0.000 0.428 562 Y N 0.818 121.076 120.300 -0.070 0.000 2.314 562 Y HA 0.045 4.595 4.550 -0.000 0.000 0.334 562 Y C 1.501 177.373 175.900 -0.046 0.000 1.266 562 Y CA -0.468 57.609 58.100 -0.039 0.000 1.391 562 Y CB 0.760 39.209 38.460 -0.019 0.000 1.306 562 Y HN 0.149 nan 8.280 nan 0.000 0.558 563 N N 0.092 118.877 118.700 0.141 0.000 2.476 563 N HA 0.224 4.964 4.740 -0.000 0.000 0.276 563 N C -1.302 174.158 175.510 -0.083 0.000 1.204 563 N CA -0.472 52.526 53.050 -0.086 0.000 0.974 563 N CB 1.395 39.692 38.487 -0.318 0.000 1.204 563 N HN 0.476 nan 8.380 nan 0.000 0.543 564 C N 0.942 120.147 119.300 -0.158 0.000 2.319 564 C HA 0.448 4.907 4.460 -0.000 0.000 0.335 564 C C 0.686 175.566 174.990 -0.182 0.000 1.274 564 C CA -0.545 58.452 59.018 -0.035 0.000 1.806 564 C CB -1.527 26.210 27.740 -0.004 0.000 2.329 564 C HN 0.643 nan 8.230 nan 0.000 0.524 565 F N 3.899 123.898 119.950 0.083 0.000 2.660 565 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 565 F C 0.965 176.796 175.800 0.051 0.000 1.103 565 F CA -0.028 58.025 58.000 0.087 0.000 1.340 565 F CB -0.221 38.878 39.000 0.165 0.000 1.048 565 F HN 0.309 nan 8.300 nan 0.000 0.551 566 V N 1.326 121.323 119.914 0.138 0.000 2.637 566 V HA 0.363 4.483 4.120 -0.000 0.000 0.296 566 V C 0.790 176.911 176.094 0.045 0.000 1.046 566 V CA -1.105 61.243 62.300 0.080 0.000 1.066 566 V CB 0.541 32.395 31.823 0.052 0.000 0.968 566 V HN 0.238 nan 8.190 nan 0.000 0.483 567 A N 3.387 126.226 122.820 0.032 0.000 2.483 567 A HA 0.172 4.492 4.320 -0.000 0.000 0.238 567 A C 0.396 177.990 177.584 0.017 0.000 1.070 567 A CA -0.188 51.858 52.037 0.015 0.000 0.770 567 A CB -0.041 18.955 19.000 -0.006 0.000 1.008 567 A HN 0.899 nan 8.150 nan 0.000 0.497 568 D N 1.733 122.151 120.400 0.029 0.000 2.416 568 D HA 0.284 4.924 4.640 -0.000 0.000 0.240 568 D C 0.176 176.509 176.300 0.054 0.000 1.250 568 D CA 0.372 54.419 54.000 0.077 0.000 0.967 568 D CB -0.140 40.737 40.800 0.129 0.000 1.059 568 D HN 0.479 nan 8.370 nan 0.000 0.512 569 S N 3.190 118.910 115.700 0.033 0.000 2.541 569 S HA 0.733 5.203 4.470 -0.000 0.000 0.283 569 S C -0.550 174.090 174.600 0.067 0.000 1.196 569 S CA -0.746 57.420 58.200 -0.056 0.000 1.062 569 S CB 0.997 64.166 63.200 -0.052 0.000 1.009 569 S HN 0.444 nan 8.310 nan 0.000 0.502 570 Y N -1.967 118.334 120.300 0.003 0.000 2.662 570 Y HA 0.697 5.246 4.550 -0.000 0.000 0.334 570 Y C -0.601 175.322 175.900 0.039 0.000 1.185 570 Y CA -1.076 57.044 58.100 0.034 0.000 1.074 570 Y CB 0.762 39.262 38.460 0.066 0.000 1.330 570 Y HN 0.686 nan 8.280 nan 0.000 0.458 571 T N 1.163 115.887 114.554 0.283 0.000 2.934 571 T HA 0.583 4.932 4.350 -0.000 0.000 0.283 571 T C -1.222 173.758 174.700 0.466 0.000 1.005 571 T CA -0.145 62.085 62.100 0.216 0.000 1.041 571 T CB 0.465 69.416 68.868 0.139 0.000 1.042 571 T HN 0.548 nan 8.240 nan 0.000 0.505 572 W N 2.260 123.620 121.300 0.100 0.000 2.578 572 W HA 0.508 5.168 4.660 -0.000 0.000 0.364 572 W C -1.627 174.925 176.519 0.054 0.000 1.144 572 W CA -1.970 55.431 57.345 0.093 0.000 1.242 572 W CB -0.499 29.001 29.460 0.066 0.000 1.382 572 W HN 0.611 nan 8.180 nan 0.000 0.625 573 P HA -0.181 nan 4.420 nan 0.000 0.226 573 P C 0.556 177.943 177.300 0.146 0.000 1.275 573 P CA 1.770 64.957 63.100 0.144 0.000 0.772 573 P CB 0.431 32.182 31.700 0.085 0.000 0.766 574 E N -2.354 117.910 120.200 0.107 0.000 2.555 574 E HA -0.014 4.336 4.350 -0.000 0.000 0.209 574 E C 1.619 178.267 176.600 0.081 0.000 0.847 574 E CA -0.279 56.174 56.400 0.088 0.000 1.438 574 E CB -0.676 29.059 29.700 0.058 0.000 1.420 574 E HN 0.278 nan 8.360 nan 0.000 0.755 575 E N 2.625 122.870 120.200 0.074 0.000 2.158 575 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 575 E C 0.798 177.451 176.600 0.089 0.000 0.982 575 E CA 0.872 57.310 56.400 0.063 0.000 0.823 575 E CB 0.137 29.864 29.700 0.045 0.000 0.766 575 E HN 0.272 nan 8.360 nan 0.000 0.468 579 V N 2.046 121.964 119.914 0.007 0.000 2.370 579 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 579 V C 0.029 176.126 176.094 0.006 0.000 1.023 579 V CA -0.561 61.739 62.300 0.000 0.000 0.857 579 V CB 1.151 32.967 31.823 -0.011 0.000 0.985 579 V HN 0.771 nan 8.190 nan 0.000 0.443 580 K N 0.000 120.405 120.400 0.009 0.000 2.780 580 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 580 K CA 0.000 56.293 56.287 0.010 0.000 0.838 580 K CB 0.000 32.509 32.500 0.015 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543