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 2hr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 I N 1.337 121.838 120.570 -0.115 0.000 2.707 2 I HA 0.439 4.608 4.170 -0.000 0.000 0.309 2 I C -0.288 175.783 176.117 -0.077 0.000 1.001 2 I CA -0.094 61.151 61.300 -0.092 0.000 1.129 2 I CB 1.982 39.901 38.000 -0.135 0.000 1.308 2 I HN 0.814 nan 8.210 nan 0.000 0.466 3 E N 5.292 125.462 120.200 -0.049 0.000 2.289 3 E HA 0.346 4.695 4.350 -0.000 0.000 0.278 3 E C -1.246 175.333 176.600 -0.034 0.000 1.032 3 E CA -0.254 56.128 56.400 -0.030 0.000 0.854 3 E CB 0.668 30.358 29.700 -0.016 0.000 1.046 3 E HN 0.426 nan 8.360 nan 0.000 0.409 4 I N 6.131 126.695 120.570 -0.009 0.000 2.371 4 I HA 0.124 4.293 4.170 -0.000 0.000 0.282 4 I C 1.020 177.169 176.117 0.053 0.000 1.031 4 I CA -0.713 60.599 61.300 0.020 0.000 1.180 4 I CB 1.256 39.294 38.000 0.063 0.000 1.336 4 I HN 0.473 nan 8.210 nan 0.000 0.467 5 K N 2.874 123.303 120.400 0.047 0.000 2.031 5 K HA -0.026 4.293 4.320 -0.000 0.000 0.205 5 K C -0.015 176.639 176.600 0.090 0.000 1.049 5 K CA 1.276 57.596 56.287 0.056 0.000 0.939 5 K CB -0.108 32.414 32.500 0.036 0.000 0.717 5 K HN 0.532 nan 8.250 nan 0.000 0.438 6 D N 2.219 122.711 120.400 0.152 0.000 2.441 6 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 6 D C -0.579 175.825 176.300 0.172 0.000 1.156 6 D CA -0.053 54.050 54.000 0.172 0.000 0.896 6 D CB 0.572 41.513 40.800 0.235 0.000 1.028 6 D HN -0.261 nan 8.370 nan 0.000 0.509 7 K N 2.907 123.362 120.400 0.092 0.000 2.351 7 K HA 0.029 4.348 4.320 -0.000 0.000 0.287 7 K C 0.848 177.444 176.600 -0.005 0.000 1.068 7 K CA -0.004 56.319 56.287 0.059 0.000 0.998 7 K CB 0.748 33.280 32.500 0.053 0.000 0.968 7 K HN 0.422 nan 8.250 nan 0.000 0.464 8 Q N 1.486 121.238 119.800 -0.080 0.000 2.424 8 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 8 Q C 1.031 176.990 176.000 -0.068 0.000 0.933 8 Q CA 0.619 56.326 55.803 -0.161 0.000 0.929 8 Q CB 0.392 28.887 28.738 -0.405 0.000 1.037 8 Q HN 0.495 nan 8.270 nan 0.000 0.511 9 L N 0.560 121.772 121.223 -0.017 0.000 2.857 9 L HA 0.206 4.546 4.340 -0.000 0.000 0.249 9 L C 0.240 177.141 176.870 0.052 0.000 1.172 9 L CA -0.241 54.613 54.840 0.023 0.000 0.980 9 L CB 0.380 42.458 42.059 0.032 0.000 1.299 9 L HN -0.143 nan 8.230 nan 0.000 0.535 10 T N 0.776 115.354 114.554 0.041 0.000 2.933 10 T HA 0.208 4.557 4.350 -0.000 0.000 0.306 10 T C 1.314 176.046 174.700 0.053 0.000 1.045 10 T CA 1.326 63.457 62.100 0.051 0.000 1.143 10 T CB 0.927 69.819 68.868 0.039 0.000 1.003 10 T HN 0.642 nan 8.240 nan 0.000 0.540 11 G N 2.205 111.043 108.800 0.063 0.000 2.205 11 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 11 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 11 G C 0.093 175.036 174.900 0.072 0.000 0.980 11 G CA -0.118 45.017 45.100 0.058 0.000 0.632 11 G HN 0.653 nan 8.290 nan 0.000 0.533 12 L N 0.349 121.630 121.223 0.096 0.000 2.343 12 L HA 0.694 5.034 4.340 -0.000 0.000 0.275 12 L C 0.789 177.766 176.870 0.179 0.000 1.056 12 L CA -0.999 53.915 54.840 0.124 0.000 0.804 12 L CB 1.346 43.480 42.059 0.125 0.000 1.203 12 L HN 0.116 nan 8.230 nan 0.000 0.440 13 R N 2.245 122.853 120.500 0.180 0.000 2.532 13 R HA 0.671 5.011 4.340 -0.000 0.000 0.295 13 R C -1.063 175.412 176.300 0.291 0.000 0.968 13 R CA -0.501 55.707 56.100 0.180 0.000 0.916 13 R CB 1.750 32.112 30.300 0.103 0.000 1.124 13 R HN 0.443 nan 8.270 nan 0.000 0.463 14 F N -0.087 119.920 119.950 0.095 0.000 2.629 14 F HA 0.668 5.195 4.527 -0.001 0.000 0.316 14 F C -1.180 174.614 175.800 -0.010 0.000 1.081 14 F CA -1.536 56.514 58.000 0.083 0.000 0.954 14 F CB 1.140 40.191 39.000 0.084 0.000 1.337 14 F HN 0.083 nan 8.300 nan 0.000 0.474 15 I N 1.803 122.372 120.570 -0.002 0.000 2.404 15 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 15 I C -0.951 175.168 176.117 0.004 0.000 0.992 15 I CA -0.455 60.741 61.300 -0.174 0.000 1.149 15 I CB 1.348 39.092 38.000 -0.425 0.000 1.315 15 I HN 0.644 nan 8.210 nan 0.000 0.446 16 D N 7.221 127.576 120.400 -0.075 0.000 2.499 16 D HA 0.373 5.013 4.640 -0.000 0.000 0.225 16 D C -0.424 175.765 176.300 -0.184 0.000 1.124 16 D CA -0.202 53.783 54.000 -0.024 0.000 0.938 16 D CB 0.242 41.074 40.800 0.053 0.000 1.014 16 D HN 0.304 nan 8.370 nan 0.000 0.517 17 L N 2.790 123.898 121.223 -0.192 0.000 2.399 17 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 17 L C 0.485 177.242 176.870 -0.188 0.000 1.114 17 L CA -0.996 53.649 54.840 -0.324 0.000 0.804 17 L CB 0.407 42.274 42.059 -0.321 0.000 1.146 17 L HN 0.343 nan 8.230 nan 0.000 0.451 18 F N 0.387 120.256 119.950 -0.135 0.000 3.004 18 F HA -0.301 4.226 4.527 -0.000 0.000 0.264 18 F C 1.572 177.343 175.800 -0.048 0.000 0.979 18 F CA 0.534 58.482 58.000 -0.087 0.000 0.896 18 F CB -1.850 37.128 39.000 -0.037 0.000 0.813 18 F HN 0.627 nan 8.300 nan 0.000 0.804 19 A N 0.318 123.116 122.820 -0.037 0.000 1.917 19 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 19 A C 2.590 180.272 177.584 0.163 0.000 1.182 19 A CA 2.472 54.512 52.037 0.006 0.000 0.633 19 A CB -1.098 17.701 19.000 -0.334 0.000 0.819 19 A HN 1.926 nan 8.150 nan 0.000 0.448 20 G N -1.129 107.746 108.800 0.125 0.000 2.629 20 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.313 20 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.313 20 G C 0.866 175.939 174.900 0.288 0.000 1.217 20 G CA 0.644 45.849 45.100 0.176 0.000 0.994 20 G HN 0.804 nan 8.290 nan 0.000 0.549 21 L N 2.097 123.490 121.223 0.282 0.000 2.492 21 L HA 0.390 4.730 4.340 -0.000 0.000 0.223 21 L C 2.249 179.535 176.870 0.693 0.000 1.132 21 L CA 1.056 56.123 54.840 0.378 0.000 0.850 21 L CB -0.237 41.816 42.059 -0.011 0.000 0.966 21 L HN 1.949 nan 8.230 nan 0.000 0.454 22 G N -0.644 108.543 108.800 0.644 0.000 2.130 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 22 G C 0.874 176.020 174.900 0.410 0.000 0.999 22 G CA 0.068 45.541 45.100 0.621 0.000 0.686 22 G HN 0.396 nan 8.290 nan 0.000 0.515 23 G N 0.225 109.223 108.800 0.329 0.000 2.476 23 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.218 23 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.218 23 G C 1.470 176.344 174.900 -0.043 0.000 1.164 23 G CA 1.611 46.736 45.100 0.043 0.000 0.768 23 G HN 0.505 nan 8.290 nan 0.000 0.560 24 F N 0.563 120.503 119.950 -0.016 0.000 2.171 24 F HA 0.027 4.553 4.527 -0.001 0.000 0.300 24 F C 2.781 178.514 175.800 -0.112 0.000 1.090 24 F CA 1.538 59.468 58.000 -0.116 0.000 1.293 24 F CB -0.095 38.827 39.000 -0.130 0.000 1.013 24 F HN 0.022 nan 8.300 nan 0.000 0.486 25 R N 0.623 121.255 120.500 0.220 0.000 2.081 25 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 25 R C 2.180 178.546 176.300 0.110 0.000 1.131 25 R CA 1.353 57.579 56.100 0.209 0.000 0.960 25 R CB -0.512 29.760 30.300 -0.046 0.000 0.856 25 R HN 0.316 nan 8.270 nan 0.000 0.436 26 L N 0.277 121.572 121.223 0.120 0.000 2.042 26 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 26 L C 2.752 179.611 176.870 -0.018 0.000 1.076 26 L CA 1.444 56.344 54.840 0.101 0.000 0.749 26 L CB -0.603 41.471 42.059 0.025 0.000 0.893 26 L HN 0.322 nan 8.230 nan 0.000 0.432 27 A N 0.065 122.822 122.820 -0.104 0.000 1.858 27 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 27 A C 2.207 179.727 177.584 -0.107 0.000 1.190 27 A CA 1.352 53.307 52.037 -0.136 0.000 0.617 27 A CB -0.649 18.228 19.000 -0.205 0.000 0.827 27 A HN 0.306 nan 8.150 nan 0.000 0.443 28 L N -0.649 120.460 121.223 -0.191 0.000 2.056 28 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 28 L C 2.479 179.274 176.870 -0.124 0.000 1.078 28 L CA 1.729 56.394 54.840 -0.291 0.000 0.749 28 L CB -1.180 40.320 42.059 -0.931 0.000 0.901 28 L HN 0.536 nan 8.230 nan 0.000 0.433 29 E N 0.184 120.381 120.200 -0.007 0.000 2.150 29 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 29 E C 2.178 178.827 176.600 0.081 0.000 0.985 29 E CA 1.400 57.877 56.400 0.127 0.000 0.814 29 E CB 0.026 29.844 29.700 0.197 0.000 0.752 29 E HN 0.486 nan 8.360 nan 0.000 0.466 30 S N -0.358 115.367 115.700 0.042 0.000 2.507 30 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 30 S C 1.833 176.458 174.600 0.042 0.000 0.988 30 S CA 0.490 58.710 58.200 0.033 0.000 0.944 30 S CB -0.123 63.075 63.200 -0.004 0.000 0.762 30 S HN 0.242 nan 8.310 nan 0.000 0.526 31 C N 0.821 120.145 119.300 0.041 0.000 2.906 31 C HA 0.651 5.111 4.460 -0.000 0.000 0.274 31 C C 1.968 176.992 174.990 0.056 0.000 1.257 31 C CA -0.125 58.928 59.018 0.059 0.000 1.695 31 C CB -0.885 26.883 27.740 0.047 0.000 1.958 31 C HN 0.862 nan 8.230 nan 0.000 0.619 32 G N 0.456 109.296 108.800 0.067 0.000 2.179 32 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.220 32 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.220 32 G C 0.127 175.091 174.900 0.107 0.000 0.990 32 G CA 0.148 45.295 45.100 0.078 0.000 0.646 32 G HN 0.815 nan 8.290 nan 0.000 0.517 33 A N -0.046 122.855 122.820 0.135 0.000 2.304 33 A HA 0.709 5.028 4.320 -0.000 0.000 0.271 33 A C 0.352 178.146 177.584 0.350 0.000 1.091 33 A CA 0.537 52.715 52.037 0.235 0.000 0.812 33 A CB 0.666 19.805 19.000 0.232 0.000 1.056 33 A HN 0.817 nan 8.150 nan 0.000 0.489 34 E N 0.564 120.958 120.200 0.324 0.000 2.158 34 E HA 0.383 4.733 4.350 -0.000 0.000 0.271 34 E C -1.057 175.451 176.600 -0.153 0.000 0.911 34 E CA -0.651 55.837 56.400 0.147 0.000 0.767 34 E CB 1.290 31.031 29.700 0.069 0.000 1.120 34 E HN 0.694 nan 8.360 nan 0.000 0.405 35 C N 5.165 124.176 119.300 -0.481 0.000 2.499 35 C HA 0.311 4.770 4.460 -0.000 0.000 0.386 35 C C 1.262 175.976 174.990 -0.460 0.000 1.293 35 C CA -0.191 58.178 59.018 -1.081 0.000 1.884 35 C CB -0.568 26.640 27.740 -0.887 0.000 2.509 35 C HN 0.695 nan 8.230 nan 0.000 0.566 36 V N 3.680 123.370 119.914 -0.373 0.000 3.477 36 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 36 V C -0.314 175.767 176.094 -0.022 0.000 1.433 36 V CA -0.055 62.163 62.300 -0.137 0.000 1.052 36 V CB -0.925 30.862 31.823 -0.061 0.000 0.895 36 V HN 0.867 nan 8.190 nan 0.000 0.438 37 Y N 0.613 120.756 120.300 -0.261 0.000 2.522 37 Y HA 0.594 5.144 4.550 -0.000 0.000 0.326 37 Y C -0.991 174.774 175.900 -0.226 0.000 1.198 37 Y CA -0.235 57.740 58.100 -0.209 0.000 1.112 37 Y CB 1.386 39.720 38.460 -0.209 0.000 1.342 37 Y HN 0.266 nan 8.280 nan 0.000 0.460 38 S N 5.583 120.726 115.700 -0.929 0.000 2.549 38 S HA 0.665 5.135 4.470 -0.000 0.000 0.280 38 S C -1.930 172.043 174.600 -1.044 0.000 1.109 38 S CA -0.822 56.907 58.200 -0.785 0.000 0.905 38 S CB 2.297 65.206 63.200 -0.485 0.000 1.081 38 S HN 0.789 nan 8.310 nan 0.000 0.477 39 N N 0.936 119.183 118.700 -0.754 0.000 2.310 39 N HA 0.533 5.273 4.740 -0.000 0.000 0.292 39 N C -1.928 173.321 175.510 -0.436 0.000 1.049 39 N CA -0.093 52.605 53.050 -0.585 0.000 0.849 39 N CB 2.272 40.461 38.487 -0.498 0.000 1.532 39 N HN 0.893 nan 8.380 nan 0.000 0.479 40 E N 3.112 123.137 120.200 -0.291 0.000 2.451 40 E HA 0.204 4.554 4.350 -0.000 0.000 0.295 40 E C -0.569 176.076 176.600 0.075 0.000 0.966 40 E CA -0.630 55.699 56.400 -0.119 0.000 0.808 40 E CB -0.029 29.581 29.700 -0.150 0.000 1.242 40 E HN 0.507 nan 8.360 nan 0.000 0.412 41 W N 4.322 125.593 121.300 -0.048 0.000 3.114 41 W HA 0.407 5.067 4.660 -0.000 0.000 0.279 41 W C -0.133 176.382 176.519 -0.006 0.000 1.277 41 W CA -0.066 57.264 57.345 -0.025 0.000 1.630 41 W CB -0.319 29.143 29.460 0.004 0.000 1.087 41 W HN 0.495 nan 8.180 nan 0.000 0.637 42 D N 2.975 123.570 120.400 0.326 0.000 2.343 42 D HA -0.033 4.607 4.640 -0.000 0.000 0.255 42 D C 1.332 177.645 176.300 0.023 0.000 1.187 42 D CA 0.230 54.275 54.000 0.076 0.000 0.875 42 D CB 1.529 42.431 40.800 0.171 0.000 1.136 42 D HN 0.104 nan 8.370 nan 0.000 0.469 43 K N 3.680 124.016 120.400 -0.106 0.000 2.044 43 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 43 K C 1.245 177.772 176.600 -0.123 0.000 1.049 43 K CA 1.551 57.732 56.287 -0.176 0.000 0.927 43 K CB -0.151 32.132 32.500 -0.361 0.000 0.713 43 K HN 0.488 nan 8.250 nan 0.000 0.443 44 Y N 0.384 120.666 120.300 -0.030 0.000 2.181 44 Y HA -0.118 4.431 4.550 -0.000 0.000 0.288 44 Y C 2.518 178.402 175.900 -0.026 0.000 1.146 44 Y CA 1.204 59.245 58.100 -0.098 0.000 1.164 44 Y CB -0.670 37.590 38.460 -0.334 0.000 0.982 44 Y HN 0.237 nan 8.280 nan 0.000 0.515 45 A N 0.061 122.971 122.820 0.152 0.000 1.902 45 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 45 A C 2.105 179.806 177.584 0.195 0.000 1.181 45 A CA 1.735 53.864 52.037 0.153 0.000 0.623 45 A CB -0.722 18.357 19.000 0.132 0.000 0.818 45 A HN 0.547 nan 8.150 nan 0.000 0.443 46 Q N -0.428 119.453 119.800 0.135 0.000 2.135 46 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 46 Q C 1.933 178.046 176.000 0.188 0.000 0.981 46 Q CA 1.659 57.537 55.803 0.124 0.000 0.856 46 Q CB -0.216 28.553 28.738 0.052 0.000 0.902 46 Q HN 0.776 nan 8.270 nan 0.000 0.425 47 E N 0.002 120.316 120.200 0.191 0.000 2.047 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 47 E C 2.112 178.837 176.600 0.207 0.000 0.987 47 E CA 1.521 58.040 56.400 0.197 0.000 0.799 47 E CB 0.057 29.917 29.700 0.267 0.000 0.752 47 E HN 0.173 nan 8.360 nan 0.000 0.449 48 V N 0.485 120.578 119.914 0.300 0.000 2.358 48 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 48 V C 2.056 178.260 176.094 0.183 0.000 1.047 48 V CA 1.678 64.109 62.300 0.218 0.000 1.035 48 V CB -0.772 31.212 31.823 0.269 0.000 0.658 48 V HN 0.252 nan 8.190 nan 0.000 0.452 49 Y N 1.252 121.656 120.300 0.174 0.000 2.097 49 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 49 Y C 2.798 178.815 175.900 0.195 0.000 1.152 49 Y CA 2.446 60.706 58.100 0.267 0.000 1.136 49 Y CB -0.131 38.479 38.460 0.250 0.000 0.975 49 Y HN 0.332 nan 8.280 nan 0.000 0.498 50 E N -0.159 120.227 120.200 0.310 0.000 2.077 50 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 50 E C 2.303 178.913 176.600 0.017 0.000 0.989 50 E CA 1.481 57.983 56.400 0.170 0.000 0.800 50 E CB -0.309 29.476 29.700 0.141 0.000 0.746 50 E HN 0.607 nan 8.360 nan 0.000 0.452 51 M N 0.325 119.909 119.600 -0.027 0.000 2.358 51 M HA -0.139 4.340 4.480 -0.000 0.000 0.264 51 M C 1.143 177.288 176.300 -0.258 0.000 1.064 51 M CA 1.376 56.605 55.300 -0.119 0.000 1.093 51 M CB 0.166 32.696 32.600 -0.116 0.000 1.401 51 M HN 0.048 nan 8.290 nan 0.000 0.440 52 N N -1.230 117.226 118.700 -0.405 0.000 2.414 52 N HA 0.082 4.822 4.740 -0.000 0.000 0.177 52 N C 0.504 175.509 175.510 -0.842 0.000 1.062 52 N CA 0.816 53.410 53.050 -0.761 0.000 0.890 52 N CB 0.416 38.152 38.487 -1.251 0.000 1.070 52 N HN 0.351 nan 8.380 nan 0.000 0.454 53 F N -0.440 119.366 119.950 -0.239 0.000 2.728 53 F HA 0.355 4.882 4.527 -0.000 0.000 0.314 53 F C 1.678 177.418 175.800 -0.100 0.000 1.094 53 F CA 0.172 58.049 58.000 -0.206 0.000 1.217 53 F CB 0.438 39.199 39.000 -0.397 0.000 1.056 53 F HN -0.002 nan 8.300 nan 0.000 0.577 54 G N 0.836 109.671 108.800 0.057 0.000 2.176 54 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 54 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 54 G C 0.121 175.076 174.900 0.092 0.000 0.979 54 G CA 0.339 45.473 45.100 0.057 0.000 0.641 54 G HN 0.469 nan 8.290 nan 0.000 0.530 55 E N -0.457 119.838 120.200 0.158 0.000 2.312 55 E HA 0.673 5.023 4.350 -0.000 0.000 0.267 55 E C -0.588 176.151 176.600 0.231 0.000 0.894 55 E CA -1.289 55.208 56.400 0.161 0.000 0.773 55 E CB 1.865 31.652 29.700 0.144 0.000 1.241 55 E HN 0.176 nan 8.360 nan 0.000 0.432 56 K N 3.068 123.545 120.400 0.127 0.000 2.234 56 K HA 0.332 4.651 4.320 -0.000 0.000 0.277 56 K C -2.420 174.169 176.600 -0.017 0.000 1.038 56 K CA -1.866 54.474 56.287 0.087 0.000 0.888 56 K CB 0.771 33.300 32.500 0.048 0.000 1.091 56 K HN 0.295 nan 8.250 nan 0.000 0.467 57 P HA -0.053 nan 4.420 nan 0.000 0.270 57 P C -0.834 176.340 177.300 -0.210 0.000 1.223 57 P CA -0.164 62.744 63.100 -0.320 0.000 0.785 57 P CB 0.588 31.982 31.700 -0.511 0.000 0.923 58 E N 0.527 120.567 120.200 -0.267 0.000 2.374 58 E HA 0.355 4.705 4.350 -0.000 0.000 0.260 58 E C 0.615 177.164 176.600 -0.084 0.000 1.101 58 E CA -0.572 55.760 56.400 -0.115 0.000 0.907 58 E CB 0.317 30.003 29.700 -0.023 0.000 1.014 58 E HN 0.517 nan 8.360 nan 0.000 0.427 59 G N 1.525 110.325 108.800 0.001 0.000 2.516 59 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.276 59 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.276 59 G C -0.456 174.483 174.900 0.064 0.000 1.390 59 G CA -0.327 44.817 45.100 0.072 0.000 1.050 59 G HN 0.748 nan 8.290 nan 0.000 0.519 60 D N -0.696 119.816 120.400 0.187 0.000 5.802 60 D HA -0.157 4.483 4.640 -0.000 0.000 0.186 60 D C 1.453 177.720 176.300 -0.055 0.000 1.265 60 D CA 0.050 54.106 54.000 0.094 0.000 0.778 60 D CB 0.010 40.972 40.800 0.271 0.000 1.376 60 D HN 0.207 nan 8.370 nan 0.000 0.788 61 I N 3.661 124.112 120.570 -0.199 0.000 2.454 61 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 61 I C 2.354 178.408 176.117 -0.106 0.000 1.156 61 I CA 1.964 63.153 61.300 -0.185 0.000 1.433 61 I CB -0.258 37.532 38.000 -0.351 0.000 1.082 61 I HN 0.608 nan 8.210 nan 0.000 0.432 62 T N -1.144 113.356 114.554 -0.089 0.000 3.051 62 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 62 T C 1.363 176.059 174.700 -0.007 0.000 1.127 62 T CA 1.217 63.298 62.100 -0.032 0.000 1.107 62 T CB -0.493 68.371 68.868 -0.006 0.000 0.898 62 T HN 0.726 nan 8.240 nan 0.000 0.517 63 Q N 0.311 120.112 119.800 0.001 0.000 2.157 63 Q HA 0.440 4.780 4.340 -0.000 0.000 0.229 63 Q C -0.685 175.316 176.000 0.001 0.000 0.827 63 Q CA -0.447 55.363 55.803 0.012 0.000 1.055 63 Q CB 0.578 29.339 28.738 0.039 0.000 1.157 63 Q HN 0.340 nan 8.270 nan 0.000 0.482 64 V N 2.475 122.379 119.914 -0.017 0.000 2.394 64 V HA 0.204 4.324 4.120 -0.000 0.000 0.282 64 V C -0.204 175.863 176.094 -0.045 0.000 1.031 64 V CA -0.965 61.320 62.300 -0.024 0.000 0.881 64 V CB 1.396 33.207 31.823 -0.020 0.000 0.982 64 V HN 0.358 nan 8.190 nan 0.000 0.451 65 N N 4.043 122.715 118.700 -0.047 0.000 2.431 65 N HA 0.026 4.766 4.740 -0.000 0.000 0.265 65 N C 1.451 176.912 175.510 -0.082 0.000 1.184 65 N CA -0.101 52.916 53.050 -0.054 0.000 0.943 65 N CB 0.907 39.368 38.487 -0.045 0.000 1.080 65 N HN 0.780 nan 8.380 nan 0.000 0.477 66 E N 4.114 124.268 120.200 -0.077 0.000 2.171 66 E HA -0.281 4.068 4.350 -0.000 0.000 0.197 66 E C 0.444 176.988 176.600 -0.094 0.000 0.997 66 E CA 1.418 57.763 56.400 -0.091 0.000 0.810 66 E CB -0.224 29.436 29.700 -0.067 0.000 0.738 66 E HN 0.661 nan 8.360 nan 0.000 0.467 67 K N 0.290 120.646 120.400 -0.074 0.000 2.283 67 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 67 K C 1.996 178.544 176.600 -0.087 0.000 1.048 67 K CA 1.411 57.658 56.287 -0.067 0.000 0.948 67 K CB -0.080 32.390 32.500 -0.050 0.000 0.742 67 K HN 0.119 nan 8.250 nan 0.000 0.458 68 T N 1.027 115.514 114.554 -0.112 0.000 2.985 68 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 68 T C 0.551 175.111 174.700 -0.233 0.000 1.076 68 T CA 0.354 62.372 62.100 -0.137 0.000 1.135 68 T CB -0.006 68.790 68.868 -0.119 0.000 0.890 68 T HN -0.050 nan 8.240 nan 0.000 0.480 69 I N 2.787 123.174 120.570 -0.305 0.000 2.618 69 I HA 0.184 4.353 4.170 -0.000 0.000 0.284 69 I C -2.173 173.791 176.117 -0.254 0.000 1.146 69 I CA -2.989 58.020 61.300 -0.486 0.000 1.425 69 I CB 0.069 37.808 38.000 -0.435 0.000 1.383 69 I HN -0.073 nan 8.210 nan 0.000 0.562 70 P HA 0.018 nan 4.420 nan 0.000 0.267 70 P C -0.795 176.545 177.300 0.067 0.000 1.200 70 P CA -0.167 62.890 63.100 -0.072 0.000 0.772 70 P CB 0.357 32.025 31.700 -0.054 0.000 0.855 71 D N 1.834 122.266 120.400 0.053 0.000 2.472 71 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 71 D C 0.369 176.758 176.300 0.148 0.000 1.141 71 D CA 1.044 55.078 54.000 0.058 0.000 0.875 71 D CB 0.042 40.844 40.800 0.003 0.000 1.192 71 D HN 0.605 nan 8.370 nan 0.000 0.450 72 H N -2.494 116.578 119.070 0.004 0.000 3.014 72 H HA 0.342 4.897 4.556 -0.000 0.000 0.337 72 H C -0.583 174.781 175.328 0.060 0.000 1.320 72 H CA -0.786 55.282 56.048 0.033 0.000 1.128 72 H CB 1.120 30.904 29.762 0.036 0.000 1.862 72 H HN 0.019 nan 8.280 nan 0.000 0.536 73 D N 0.569 121.062 120.400 0.155 0.000 2.277 73 D HA 0.162 4.802 4.640 -0.000 0.000 0.209 73 D C 0.253 176.653 176.300 0.167 0.000 0.970 73 D CA 0.989 55.054 54.000 0.108 0.000 0.874 73 D CB 1.193 42.065 40.800 0.120 0.000 0.982 73 D HN 0.365 nan 8.370 nan 0.000 0.504 74 I N 1.395 122.145 120.570 0.301 0.000 2.533 74 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 74 I C -0.887 175.456 176.117 0.376 0.000 1.056 74 I CA -0.750 60.720 61.300 0.284 0.000 1.057 74 I CB 3.164 41.304 38.000 0.233 0.000 1.240 74 I HN -0.209 nan 8.210 nan 0.000 0.423 75 L N 6.158 127.544 121.223 0.272 0.000 2.287 75 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 75 L C -0.935 175.966 176.870 0.051 0.000 1.022 75 L CA -0.145 54.794 54.840 0.164 0.000 0.814 75 L CB 0.906 43.073 42.059 0.180 0.000 1.217 75 L HN 0.696 nan 8.230 nan 0.000 0.420 76 C N 4.420 123.676 119.300 -0.073 0.000 2.376 76 C HA 0.935 5.394 4.460 -0.000 0.000 0.335 76 C C 0.195 174.868 174.990 -0.527 0.000 1.229 76 C CA -0.479 58.264 59.018 -0.458 0.000 1.867 76 C CB 0.870 28.248 27.740 -0.604 0.000 2.319 76 C HN 0.917 nan 8.230 nan 0.000 0.515 77 A N 1.504 123.882 122.820 -0.736 0.000 2.512 77 A HA 0.614 4.933 4.320 -0.000 0.000 0.290 77 A C -0.361 177.145 177.584 -0.130 0.000 1.041 77 A CA -0.029 51.871 52.037 -0.228 0.000 0.911 77 A CB 0.092 19.188 19.000 0.161 0.000 1.407 77 A HN 1.227 nan 8.150 nan 0.000 0.398 78 G N 2.698 111.469 108.800 -0.048 0.000 3.161 78 G HA2 0.544 4.503 3.960 -0.000 0.000 0.328 78 G HA3 0.544 4.503 3.960 -0.000 0.000 0.328 78 G C 0.036 174.859 174.900 -0.128 0.000 1.037 78 G CA -0.447 44.656 45.100 0.005 0.000 1.416 78 G HN 1.041 nan 8.290 nan 0.000 0.486 79 F N 1.704 121.424 119.950 -0.383 0.000 2.440 79 F HA 0.585 5.112 4.527 -0.001 0.000 0.323 79 F C -2.165 173.392 175.800 -0.406 0.000 1.192 79 F CA -3.537 54.006 58.000 -0.761 0.000 1.252 79 F CB -0.661 37.844 39.000 -0.825 0.000 1.214 79 F HN 0.086 nan 8.300 nan 0.000 0.578 80 P HA -0.032 nan 4.420 nan 0.000 0.264 80 P C 0.217 177.552 177.300 0.059 0.000 1.179 80 P CA 0.179 63.268 63.100 -0.018 0.000 0.763 80 P CB 0.272 32.005 31.700 0.056 0.000 0.806 81 C N 0.791 120.129 119.300 0.064 0.000 3.491 81 C HA 0.248 4.708 4.460 -0.000 0.000 0.298 81 C C 1.774 176.826 174.990 0.104 0.000 1.424 81 C CA -0.050 59.052 59.018 0.140 0.000 1.772 81 C CB -1.125 26.619 27.740 0.007 0.000 2.447 81 C HN 0.422 nan 8.230 nan 0.000 0.670 82 Q N 2.675 122.502 119.800 0.045 0.000 2.152 82 Q HA -0.018 4.322 4.340 -0.000 0.000 0.206 82 Q C 2.383 178.294 176.000 -0.149 0.000 0.985 82 Q CA 2.445 58.230 55.803 -0.029 0.000 0.863 82 Q CB -0.348 28.355 28.738 -0.058 0.000 0.904 82 Q HN 0.819 nan 8.270 nan 0.000 0.422 83 A N -0.967 121.665 122.820 -0.314 0.000 2.168 83 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 83 A C 0.979 177.959 177.584 -1.007 0.000 1.152 83 A CA 0.777 52.407 52.037 -0.679 0.000 0.716 83 A CB -0.216 18.239 19.000 -0.908 0.000 0.794 83 A HN 0.409 nan 8.150 nan 0.000 0.465 84 F N -1.625 118.199 119.950 -0.211 0.000 2.831 84 F HA 0.269 4.796 4.527 -0.000 0.000 0.334 84 F C 1.200 176.919 175.800 -0.136 0.000 1.071 84 F CA 0.006 57.806 58.000 -0.334 0.000 1.172 84 F CB -0.069 38.798 39.000 -0.222 0.000 1.054 84 F HN 0.037 nan 8.300 nan 0.000 0.572 85 S N 1.854 117.600 115.700 0.076 0.000 2.560 85 S HA 0.061 4.531 4.470 -0.000 0.000 0.284 85 S C 1.525 176.151 174.600 0.045 0.000 1.327 85 S CA -0.429 57.809 58.200 0.063 0.000 1.055 85 S CB 0.479 63.708 63.200 0.048 0.000 0.868 85 S HN 0.418 nan 8.310 nan 0.000 0.506 86 I N 4.114 124.714 120.570 0.051 0.000 2.530 86 I HA -0.110 4.060 4.170 -0.000 0.000 0.257 86 I C 2.095 178.232 176.117 0.033 0.000 1.179 86 I CA 1.470 62.797 61.300 0.044 0.000 1.440 86 I CB -0.235 37.789 38.000 0.040 0.000 1.087 86 I HN 0.719 nan 8.210 nan 0.000 0.440 87 S N -0.163 115.556 115.700 0.031 0.000 2.528 87 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 87 S C 0.987 175.596 174.600 0.015 0.000 0.985 87 S CA 0.400 58.617 58.200 0.028 0.000 0.914 87 S CB -0.257 62.966 63.200 0.039 0.000 0.776 87 S HN 0.601 nan 8.310 nan 0.000 0.526 88 G N 0.422 109.223 108.800 0.002 0.000 2.736 88 G HA2 0.373 4.332 3.960 -0.000 0.000 0.229 88 G HA3 0.373 4.332 3.960 -0.000 0.000 0.229 88 G C 0.142 175.027 174.900 -0.025 0.000 1.380 88 G CA -0.488 44.599 45.100 -0.022 0.000 1.040 88 G HN 0.288 nan 8.290 nan 0.000 0.568 89 K N -0.241 120.131 120.400 -0.046 0.000 2.426 89 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 89 K C 0.444 177.028 176.600 -0.028 0.000 1.028 89 K CA 0.154 56.420 56.287 -0.035 0.000 1.047 89 K CB 0.201 32.675 32.500 -0.044 0.000 0.821 89 K HN 0.484 nan 8.250 nan 0.000 0.513 90 Q N 0.194 119.962 119.800 -0.053 0.000 2.457 90 Q HA -0.231 4.109 4.340 -0.000 0.000 0.283 90 Q C 0.301 176.319 176.000 0.029 0.000 1.234 90 Q CA 0.313 56.108 55.803 -0.012 0.000 0.877 90 Q CB -0.672 28.150 28.738 0.139 0.000 1.250 90 Q HN 0.124 nan 8.270 nan 0.000 0.481 91 K N -0.353 119.985 120.400 -0.104 0.000 2.362 91 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 91 K C 1.439 177.975 176.600 -0.106 0.000 1.046 91 K CA 1.235 57.480 56.287 -0.070 0.000 0.952 91 K CB -0.258 32.194 32.500 -0.080 0.000 0.753 91 K HN 0.580 nan 8.250 nan 0.000 0.466 92 G N 1.402 109.956 108.800 -0.409 0.000 2.574 92 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.286 92 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.286 92 G C 0.710 175.421 174.900 -0.315 0.000 1.212 92 G CA 0.409 45.146 45.100 -0.604 0.000 0.979 92 G HN 0.155 nan 8.290 nan 0.000 0.557 93 F N 2.117 122.178 119.950 0.184 0.000 2.494 93 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 93 F C 2.616 178.504 175.800 0.147 0.000 1.106 93 F CA 1.823 59.977 58.000 0.257 0.000 1.452 93 F CB -0.349 38.879 39.000 0.380 0.000 1.085 93 F HN 0.534 nan 8.300 nan 0.000 0.569 94 E N -0.759 119.570 120.200 0.216 0.000 2.489 94 E HA -0.054 4.295 4.350 -0.000 0.000 0.193 94 E C 0.555 177.198 176.600 0.072 0.000 1.057 94 E CA 0.008 56.489 56.400 0.134 0.000 0.866 94 E CB 0.005 29.761 29.700 0.093 0.000 0.916 94 E HN 0.237 nan 8.360 nan 0.000 0.500 95 D N 0.595 121.014 120.400 0.032 0.000 2.264 95 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 95 D C 1.024 177.354 176.300 0.051 0.000 1.070 95 D CA -0.026 53.969 54.000 -0.008 0.000 0.912 95 D CB 1.368 42.097 40.800 -0.120 0.000 1.193 95 D HN 0.011 nan 8.370 nan 0.000 0.427 96 S N 2.924 118.655 115.700 0.052 0.000 2.537 96 S HA -0.132 4.338 4.470 -0.000 0.000 0.240 96 S C 1.023 175.693 174.600 0.117 0.000 0.981 96 S CA 0.621 58.875 58.200 0.089 0.000 0.948 96 S CB 0.011 63.262 63.200 0.085 0.000 0.759 96 S HN 0.494 nan 8.310 nan 0.000 0.531 97 R N -0.083 120.472 120.500 0.091 0.000 2.600 97 R HA 0.387 4.727 4.340 -0.000 0.000 0.392 97 R C 1.416 177.788 176.300 0.120 0.000 1.032 97 R CA 0.399 56.567 56.100 0.114 0.000 1.139 97 R CB 0.267 30.634 30.300 0.111 0.000 1.400 97 R HN 0.325 nan 8.270 nan 0.000 0.566 98 G N -0.128 108.750 108.800 0.130 0.000 3.159 98 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.232 98 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.232 98 G C 0.921 176.157 174.900 0.560 0.000 1.116 98 G CA 0.330 45.562 45.100 0.220 0.000 0.767 98 G HN 0.317 nan 8.290 nan 0.000 0.547 99 T N -1.378 113.433 114.554 0.430 0.000 3.069 99 T HA 0.217 4.567 4.350 -0.000 0.000 0.252 99 T C 1.981 176.846 174.700 0.275 0.000 1.053 99 T CA -0.296 62.101 62.100 0.496 0.000 0.964 99 T CB 0.055 69.188 68.868 0.442 0.000 1.005 99 T HN -0.049 nan 8.240 nan 0.000 0.532 100 L N 0.631 121.960 121.223 0.176 0.000 2.187 100 L HA 0.027 4.367 4.340 -0.000 0.000 0.213 100 L C 2.080 178.864 176.870 -0.143 0.000 1.100 100 L CA 1.475 56.348 54.840 0.056 0.000 0.765 100 L CB -1.613 40.429 42.059 -0.029 0.000 0.904 100 L HN 0.382 nan 8.230 nan 0.000 0.437 101 F N 0.707 120.354 119.950 -0.506 0.000 2.161 101 F HA -0.254 4.272 4.527 -0.001 0.000 0.300 101 F C 2.169 177.619 175.800 -0.584 0.000 1.089 101 F CA 1.310 58.794 58.000 -0.860 0.000 1.282 101 F CB -0.526 37.861 39.000 -1.022 0.000 1.010 101 F HN -0.026 nan 8.300 nan 0.000 0.485 102 F N 0.769 120.470 119.950 -0.416 0.000 2.365 102 F HA -0.119 4.407 4.527 -0.000 0.000 0.300 102 F C 2.316 177.908 175.800 -0.346 0.000 1.090 102 F CA 1.105 58.826 58.000 -0.464 0.000 1.408 102 F CB -0.972 37.892 39.000 -0.225 0.000 1.060 102 F HN 0.067 nan 8.300 nan 0.000 0.534 103 D N 0.166 120.494 120.400 -0.120 0.000 2.194 103 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 103 D C 2.441 178.654 176.300 -0.146 0.000 0.964 103 D CA 0.986 54.941 54.000 -0.075 0.000 0.846 103 D CB 0.003 40.807 40.800 0.006 0.000 0.962 103 D HN 0.295 nan 8.370 nan 0.000 0.490 104 I N 1.498 121.917 120.570 -0.250 0.000 2.202 104 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 104 I C 2.653 178.574 176.117 -0.327 0.000 1.091 104 I CA 0.695 61.844 61.300 -0.251 0.000 1.368 104 I CB -0.191 37.630 38.000 -0.299 0.000 1.058 104 I HN -0.109 nan 8.210 nan 0.000 0.410 105 A N 1.768 124.256 122.820 -0.553 0.000 1.940 105 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 105 A C 2.311 179.773 177.584 -0.204 0.000 1.176 105 A CA 2.155 53.937 52.037 -0.425 0.000 0.631 105 A CB -0.695 17.998 19.000 -0.512 0.000 0.814 105 A HN 0.572 nan 8.150 nan 0.000 0.446 106 R N -1.029 119.373 120.500 -0.162 0.000 2.240 106 R HA 0.145 4.485 4.340 -0.000 0.000 0.203 106 R C 1.396 177.650 176.300 -0.077 0.000 1.011 106 R CA 0.944 56.988 56.100 -0.093 0.000 1.007 106 R CB -0.214 30.043 30.300 -0.071 0.000 0.911 106 R HN 0.363 nan 8.270 nan 0.000 0.468 107 I N 0.772 121.288 120.570 -0.089 0.000 2.400 107 I HA -0.097 4.072 4.170 -0.000 0.000 0.248 107 I C 2.167 178.266 176.117 -0.028 0.000 1.109 107 I CA 0.727 61.995 61.300 -0.055 0.000 1.425 107 I CB -0.481 37.487 38.000 -0.053 0.000 1.094 107 I HN 0.044 nan 8.210 nan 0.000 0.425 108 V N 1.025 120.903 119.914 -0.059 0.000 2.392 108 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 108 V C 2.718 178.815 176.094 0.004 0.000 1.059 108 V CA 1.753 64.023 62.300 -0.050 0.000 1.051 108 V CB -0.799 30.923 31.823 -0.168 0.000 0.658 108 V HN 0.373 nan 8.190 nan 0.000 0.455 109 R N -0.447 120.046 120.500 -0.012 0.000 2.081 109 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 109 R C 2.416 178.722 176.300 0.009 0.000 1.131 109 R CA 1.592 57.700 56.100 0.014 0.000 0.960 109 R CB -0.104 30.191 30.300 -0.008 0.000 0.856 109 R HN 0.492 nan 8.270 nan 0.000 0.436 110 E N 0.001 120.195 120.200 -0.010 0.000 2.076 110 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 110 E C 1.634 178.223 176.600 -0.019 0.000 0.979 110 E CA 0.946 57.336 56.400 -0.017 0.000 0.807 110 E CB 0.250 29.933 29.700 -0.029 0.000 0.761 110 E HN 0.165 nan 8.360 nan 0.000 0.454 111 K N 0.499 120.886 120.400 -0.020 0.000 2.356 111 K HA 0.048 4.368 4.320 -0.000 0.000 0.195 111 K C 0.225 176.771 176.600 -0.090 0.000 1.037 111 K CA -0.073 56.177 56.287 -0.062 0.000 1.014 111 K CB 0.340 32.810 32.500 -0.049 0.000 0.815 111 K HN -0.116 nan 8.250 nan 0.000 0.507 112 K N 1.948 122.345 120.400 -0.005 0.000 4.075 112 K HA -0.147 4.172 4.320 -0.000 0.000 0.278 112 K C -2.434 174.191 176.600 0.043 0.000 0.862 112 K CA 0.387 56.726 56.287 0.087 0.000 0.762 112 K CB -1.543 30.992 32.500 0.059 0.000 1.660 112 K HN 0.301 nan 8.250 nan 0.000 0.437 113 P HA 0.067 nan 4.420 nan 0.000 0.274 113 P C 0.724 178.109 177.300 0.140 0.000 1.246 113 P CA -0.306 62.768 63.100 -0.044 0.000 0.795 113 P CB 0.758 32.407 31.700 -0.086 0.000 1.006 114 K N -0.377 120.078 120.400 0.091 0.000 2.097 114 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 114 K C 0.457 177.167 176.600 0.184 0.000 1.050 114 K CA 1.126 57.487 56.287 0.124 0.000 0.938 114 K CB -0.091 32.471 32.500 0.102 0.000 0.718 114 K HN 0.277 nan 8.250 nan 0.000 0.442 115 V N 0.874 120.858 119.914 0.117 0.000 2.925 115 V HA 0.278 4.397 4.120 -0.000 0.000 0.311 115 V C -0.787 175.303 176.094 -0.007 0.000 1.104 115 V CA -1.030 61.247 62.300 -0.039 0.000 0.954 115 V CB 2.330 34.018 31.823 -0.225 0.000 1.022 115 V HN -0.252 nan 8.190 nan 0.000 0.427 116 V N 4.281 124.137 119.914 -0.096 0.000 2.444 116 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 116 V C -1.104 175.008 176.094 0.030 0.000 1.022 116 V CA -0.413 61.860 62.300 -0.045 0.000 0.850 116 V CB 1.631 33.357 31.823 -0.162 0.000 0.992 116 V HN 0.693 nan 8.190 nan 0.000 0.426 117 F N 6.990 126.894 119.950 -0.077 0.000 2.430 117 F HA 0.722 5.249 4.527 -0.000 0.000 0.362 117 F C -0.437 175.381 175.800 0.029 0.000 1.103 117 F CA -1.538 56.455 58.000 -0.011 0.000 1.045 117 F CB 1.301 40.323 39.000 0.037 0.000 1.276 117 F HN 0.392 nan 8.300 nan 0.000 0.444 118 M N 4.115 123.978 119.600 0.437 0.000 2.724 118 M HA 0.479 4.959 4.480 -0.000 0.000 0.310 118 M C -0.676 175.776 176.300 0.254 0.000 1.217 118 M CA -0.740 54.711 55.300 0.252 0.000 0.894 118 M CB 2.705 35.496 32.600 0.318 0.000 1.719 118 M HN 0.439 nan 8.290 nan 0.000 0.479 119 E N 1.807 122.028 120.200 0.035 0.000 2.356 119 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 119 E C -2.141 174.115 176.600 -0.573 0.000 0.904 119 E CA -0.374 55.913 56.400 -0.188 0.000 0.757 119 E CB 2.568 32.278 29.700 0.016 0.000 1.232 119 E HN 0.808 nan 8.360 nan 0.000 0.442 120 N N 1.049 119.351 118.700 -0.662 0.000 3.179 120 N HA 0.201 4.941 4.740 -0.000 0.000 0.250 120 N C -0.796 174.438 175.510 -0.460 0.000 1.507 120 N CA -0.032 52.568 53.050 -0.751 0.000 0.883 120 N CB 1.624 39.301 38.487 -1.350 0.000 1.435 120 N HN 0.317 nan 8.380 nan 0.000 0.532 121 V N 0.315 120.055 119.914 -0.290 0.000 3.185 121 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 121 V C 1.836 177.888 176.094 -0.070 0.000 1.090 121 V CA -0.021 62.198 62.300 -0.135 0.000 1.107 121 V CB 0.734 32.534 31.823 -0.039 0.000 1.061 121 V HN 0.876 nan 8.190 nan 0.000 0.480 122 K N 1.671 122.046 120.400 -0.041 0.000 2.074 122 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 122 K C 1.952 178.579 176.600 0.046 0.000 1.048 122 K CA 2.194 58.478 56.287 -0.006 0.000 0.926 122 K CB -0.318 32.181 32.500 -0.001 0.000 0.713 122 K HN 0.924 nan 8.250 nan 0.000 0.444 123 N N -0.133 118.605 118.700 0.063 0.000 2.443 123 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 123 N C 1.681 177.264 175.510 0.121 0.000 1.037 123 N CA 0.594 53.697 53.050 0.088 0.000 0.896 123 N CB -0.085 38.458 38.487 0.093 0.000 0.959 123 N HN 0.204 nan 8.380 nan 0.000 0.442 124 F N 1.796 121.714 119.950 -0.052 0.000 2.161 124 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 124 F C 2.332 178.095 175.800 -0.062 0.000 1.089 124 F CA 1.401 59.319 58.000 -0.136 0.000 1.282 124 F CB -0.312 38.504 39.000 -0.307 0.000 1.010 124 F HN 0.056 nan 8.300 nan 0.000 0.485 125 A N -0.734 122.169 122.820 0.138 0.000 1.933 125 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 125 A C 2.212 179.808 177.584 0.021 0.000 1.175 125 A CA 2.149 54.239 52.037 0.087 0.000 0.628 125 A CB -1.043 18.005 19.000 0.079 0.000 0.814 125 A HN 0.478 nan 8.150 nan 0.000 0.444 126 S N -2.028 113.683 115.700 0.019 0.000 2.526 126 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 126 S C 0.589 175.180 174.600 -0.015 0.000 1.017 126 S CA 0.105 58.306 58.200 0.002 0.000 0.930 126 S CB -0.638 62.570 63.200 0.013 0.000 0.856 126 S HN 0.619 nan 8.310 nan 0.000 0.497 127 H N 3.116 122.122 119.070 -0.106 0.000 3.140 127 H HA 0.164 4.720 4.556 -0.000 0.000 0.316 127 H C 0.212 175.470 175.328 -0.116 0.000 0.986 127 H CA 1.797 57.781 56.048 -0.107 0.000 1.397 127 H CB -0.225 29.459 29.762 -0.130 0.000 1.377 127 H HN 0.321 nan 8.280 nan 0.000 0.585 128 D N 3.493 123.463 120.400 -0.716 0.000 2.737 128 D HA -0.271 4.369 4.640 -0.000 0.000 0.238 128 D C -0.417 175.747 176.300 -0.227 0.000 1.157 128 D CA 1.560 55.255 54.000 -0.509 0.000 0.694 128 D CB -1.677 38.774 40.800 -0.582 0.000 1.021 128 D HN 0.981 nan 8.370 nan 0.000 0.420 129 N N -1.027 117.580 118.700 -0.155 0.000 2.681 129 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 129 N C 1.124 176.596 175.510 -0.063 0.000 1.133 129 N CA 1.568 54.568 53.050 -0.083 0.000 0.732 129 N CB -1.217 37.231 38.487 -0.064 0.000 1.107 129 N HN 0.940 nan 8.380 nan 0.000 0.559 130 G N -1.335 107.418 108.800 -0.078 0.000 2.176 130 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.253 130 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.253 130 G C 0.849 175.719 174.900 -0.050 0.000 0.979 130 G CA 0.400 45.469 45.100 -0.052 0.000 0.641 130 G HN 0.432 nan 8.290 nan 0.000 0.530 131 N N 0.508 119.174 118.700 -0.057 0.000 2.331 131 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 131 N C 2.519 178.044 175.510 0.025 0.000 1.019 131 N CA 2.071 55.115 53.050 -0.008 0.000 0.881 131 N CB -0.442 38.049 38.487 0.007 0.000 0.972 131 N HN 0.774 nan 8.380 nan 0.000 0.435 132 T N -1.047 113.472 114.554 -0.057 0.000 2.857 132 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 132 T C 1.952 176.547 174.700 -0.175 0.000 1.048 132 T CA 0.405 62.447 62.100 -0.095 0.000 1.139 132 T CB -0.426 68.175 68.868 -0.444 0.000 0.874 132 T HN 0.031 nan 8.240 nan 0.000 0.455 133 L N 1.345 122.439 121.223 -0.215 0.000 2.141 133 L HA 0.186 4.526 4.340 -0.000 0.000 0.209 133 L C 2.511 179.357 176.870 -0.039 0.000 1.094 133 L CA 1.733 56.542 54.840 -0.051 0.000 0.763 133 L CB -0.689 41.400 42.059 0.050 0.000 0.908 133 L HN 0.335 nan 8.230 nan 0.000 0.437 134 E N -1.288 118.891 120.200 -0.035 0.000 2.152 134 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 134 E C 2.120 178.685 176.600 -0.057 0.000 0.983 134 E CA 1.068 57.438 56.400 -0.050 0.000 0.818 134 E CB 0.079 29.774 29.700 -0.009 0.000 0.758 134 E HN 0.381 nan 8.360 nan 0.000 0.467 135 V N 0.213 120.142 119.914 0.024 0.000 2.407 135 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 135 V C 2.232 178.331 176.094 0.009 0.000 1.055 135 V CA 1.325 63.676 62.300 0.085 0.000 1.049 135 V CB -0.145 31.827 31.823 0.249 0.000 0.662 135 V HN 0.208 nan 8.190 nan 0.000 0.455 136 V N -0.173 119.640 119.914 -0.169 0.000 2.358 136 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 136 V C 2.383 178.208 176.094 -0.449 0.000 1.047 136 V CA 2.223 64.265 62.300 -0.430 0.000 1.035 136 V CB -0.645 30.818 31.823 -0.601 0.000 0.658 136 V HN 0.551 nan 8.190 nan 0.000 0.452 137 K N 0.407 120.368 120.400 -0.731 0.000 2.026 137 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 137 K C 2.058 178.402 176.600 -0.427 0.000 1.048 137 K CA 1.921 57.538 56.287 -1.116 0.000 0.929 137 K CB -0.186 31.854 32.500 -0.767 0.000 0.713 137 K HN 0.438 nan 8.250 nan 0.000 0.439 138 N N 0.180 118.759 118.700 -0.202 0.000 2.142 138 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 138 N C 1.733 177.244 175.510 0.001 0.000 1.023 138 N CA 1.712 54.724 53.050 -0.063 0.000 0.852 138 N CB -0.699 37.776 38.487 -0.020 0.000 0.998 138 N HN 0.249 nan 8.380 nan 0.000 0.424 139 T N 1.148 115.731 114.554 0.049 0.000 2.720 139 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 139 T C 1.962 176.733 174.700 0.119 0.000 1.037 139 T CA 1.151 63.334 62.100 0.139 0.000 1.144 139 T CB -0.104 68.967 68.868 0.338 0.000 0.864 139 T HN 0.063 nan 8.240 nan 0.000 0.444 140 M N 1.426 121.087 119.600 0.102 0.000 2.123 140 M HA 0.079 4.559 4.480 -0.000 0.000 0.263 140 M C 1.966 178.375 176.300 0.182 0.000 1.069 140 M CA 1.053 56.434 55.300 0.135 0.000 1.133 140 M CB -0.686 32.023 32.600 0.181 0.000 1.356 140 M HN 0.018 nan 8.290 nan 0.000 0.415 141 N N 0.304 119.064 118.700 0.100 0.000 2.192 141 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 141 N C 1.419 176.992 175.510 0.106 0.000 1.013 141 N CA 1.356 54.471 53.050 0.108 0.000 0.863 141 N CB -0.239 38.275 38.487 0.045 0.000 0.990 141 N HN 0.518 nan 8.380 nan 0.000 0.430 142 E N -0.355 119.899 120.200 0.089 0.000 2.371 142 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 142 E C 1.174 177.834 176.600 0.100 0.000 1.012 142 E CA 0.085 56.531 56.400 0.077 0.000 0.860 142 E CB 0.151 29.883 29.700 0.053 0.000 0.811 142 E HN 0.295 nan 8.360 nan 0.000 0.502 143 L N 0.404 121.723 121.223 0.161 0.000 2.591 143 L HA 0.060 4.399 4.340 -0.000 0.000 0.228 143 L C -0.050 176.981 176.870 0.268 0.000 1.133 143 L CA 0.010 54.975 54.840 0.209 0.000 0.880 143 L CB 0.176 42.372 42.059 0.228 0.000 1.033 143 L HN 0.082 nan 8.230 nan 0.000 0.450 144 D N -1.211 119.305 120.400 0.194 0.000 2.885 144 D HA -0.215 4.425 4.640 -0.000 0.000 0.228 144 D C -0.876 175.408 176.300 -0.027 0.000 1.091 144 D CA 0.554 54.592 54.000 0.064 0.000 0.763 144 D CB -1.143 39.639 40.800 -0.031 0.000 1.092 144 D HN 0.168 nan 8.370 nan 0.000 0.439 145 Y N -0.223 120.126 120.300 0.080 0.000 2.570 145 Y HA 0.559 5.109 4.550 -0.000 0.000 0.345 145 Y C 0.942 176.922 175.900 0.135 0.000 1.014 145 Y CA -0.413 57.754 58.100 0.112 0.000 1.063 145 Y CB 1.683 40.215 38.460 0.120 0.000 1.272 145 Y HN 0.046 nan 8.280 nan 0.000 0.477 146 S N 0.993 116.880 115.700 0.312 0.000 2.645 146 S HA 0.571 5.041 4.470 -0.000 0.000 0.266 146 S C -1.098 173.663 174.600 0.267 0.000 1.258 146 S CA -0.390 57.940 58.200 0.216 0.000 0.990 146 S CB 0.846 64.158 63.200 0.186 0.000 0.967 146 S HN 0.487 nan 8.310 nan 0.000 0.556 147 F N 1.814 121.717 119.950 -0.079 0.000 2.610 147 F HA 0.375 4.902 4.527 -0.000 0.000 0.355 147 F C -0.660 175.085 175.800 -0.092 0.000 1.140 147 F CA -0.576 57.410 58.000 -0.024 0.000 1.037 147 F CB 1.053 40.081 39.000 0.046 0.000 1.287 147 F HN 0.698 nan 8.300 nan 0.000 0.457 148 H N 4.937 123.928 119.070 -0.132 0.000 2.541 148 H HA 0.737 5.293 4.556 -0.000 0.000 0.316 148 H C -0.697 174.602 175.328 -0.047 0.000 1.043 148 H CA -0.497 55.586 56.048 0.059 0.000 1.232 148 H CB 1.472 31.348 29.762 0.190 0.000 1.406 148 H HN 0.668 nan 8.280 nan 0.000 0.469 149 A N 3.826 126.699 122.820 0.087 0.000 2.374 149 A HA 0.602 4.922 4.320 -0.000 0.000 0.305 149 A C -0.472 177.096 177.584 -0.026 0.000 1.053 149 A CA -0.725 51.307 52.037 -0.009 0.000 0.726 149 A CB 1.856 20.735 19.000 -0.202 0.000 1.229 149 A HN 0.672 nan 8.150 nan 0.000 0.431 150 K N 1.659 121.902 120.400 -0.261 0.000 2.546 150 K HA 0.569 4.889 4.320 -0.000 0.000 0.264 150 K C -1.845 174.599 176.600 -0.259 0.000 0.937 150 K CA -0.555 55.445 56.287 -0.479 0.000 0.833 150 K CB 2.310 34.055 32.500 -1.259 0.000 1.378 150 K HN 0.450 nan 8.250 nan 0.000 0.432 151 V N 5.095 124.923 119.914 -0.143 0.000 2.364 151 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 151 V C -0.214 175.894 176.094 0.023 0.000 1.036 151 V CA -0.539 61.742 62.300 -0.033 0.000 0.880 151 V CB 0.788 32.599 31.823 -0.020 0.000 0.991 151 V HN 0.553 nan 8.190 nan 0.000 0.460 152 L N 4.480 125.805 121.223 0.171 0.000 2.334 152 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 152 L C -0.122 176.893 176.870 0.242 0.000 1.014 152 L CA -0.614 54.360 54.840 0.223 0.000 0.815 152 L CB 1.984 44.150 42.059 0.178 0.000 1.268 152 L HN 0.506 nan 8.230 nan 0.000 0.428 153 N N 0.967 119.793 118.700 0.210 0.000 2.424 153 N HA 0.314 5.054 4.740 -0.000 0.000 0.271 153 N C 0.510 176.121 175.510 0.168 0.000 0.985 153 N CA -0.112 53.017 53.050 0.132 0.000 0.921 153 N CB 2.172 40.683 38.487 0.040 0.000 1.149 153 N HN 0.746 nan 8.380 nan 0.000 0.492 154 A N 3.524 126.435 122.820 0.151 0.000 1.986 154 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 154 A C 1.926 179.526 177.584 0.026 0.000 1.171 154 A CA 1.645 53.768 52.037 0.143 0.000 0.640 154 A CB -0.655 18.400 19.000 0.093 0.000 0.811 154 A HN 0.766 nan 8.150 nan 0.000 0.451 155 L N -2.565 118.629 121.223 -0.049 0.000 2.353 155 L HA -0.025 4.315 4.340 -0.000 0.000 0.220 155 L C 0.948 177.638 176.870 -0.300 0.000 1.133 155 L CA 2.111 56.864 54.840 -0.144 0.000 0.798 155 L CB -0.607 41.389 42.059 -0.105 0.000 0.922 155 L HN 0.101 nan 8.230 nan 0.000 0.445 156 D N -0.982 119.179 120.400 -0.398 0.000 2.340 156 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 156 D C 0.133 175.493 176.300 -1.567 0.000 1.039 156 D CA 0.782 54.273 54.000 -0.848 0.000 0.866 156 D CB 0.139 40.425 40.800 -0.857 0.000 0.913 156 D HN 0.558 nan 8.370 nan 0.000 0.523 157 Y N -0.700 119.236 120.300 -0.608 0.000 2.634 157 Y HA 0.360 4.910 4.550 -0.000 0.000 0.292 157 Y C 1.459 177.203 175.900 -0.260 0.000 0.996 157 Y CA -0.510 57.155 58.100 -0.725 0.000 1.165 157 Y CB 1.082 39.456 38.460 -0.145 0.000 1.194 157 Y HN -0.065 nan 8.280 nan 0.000 0.585 158 G N 0.534 109.146 108.800 -0.312 0.000 2.162 158 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 158 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 158 G C -0.219 174.692 174.900 0.019 0.000 0.976 158 G CA -0.017 45.146 45.100 0.105 0.000 0.655 158 G HN 0.244 nan 8.290 nan 0.000 0.533 159 I N 1.629 122.180 120.570 -0.033 0.000 2.406 159 I HA 0.322 4.491 4.170 -0.000 0.000 0.290 159 I C -2.099 173.963 176.117 -0.092 0.000 0.999 159 I CA -2.834 58.443 61.300 -0.038 0.000 1.124 159 I CB 1.799 39.808 38.000 0.015 0.000 1.289 159 I HN -0.144 nan 8.210 nan 0.000 0.441 160 P HA 0.119 nan 4.420 nan 0.000 0.230 160 P C -0.530 176.733 177.300 -0.062 0.000 1.791 160 P CA 0.118 63.144 63.100 -0.123 0.000 1.020 160 P CB 0.279 31.895 31.700 -0.140 0.000 1.977 161 Q N 1.247 121.020 119.800 -0.045 0.000 2.295 161 Q HA 0.206 4.546 4.340 -0.000 0.000 0.268 161 Q C -0.714 175.276 176.000 -0.017 0.000 1.010 161 Q CA -0.722 55.067 55.803 -0.024 0.000 0.856 161 Q CB 2.168 30.901 28.738 -0.008 0.000 1.349 161 Q HN 0.006 nan 8.270 nan 0.000 0.412 162 K N 3.736 124.122 120.400 -0.024 0.000 2.737 162 K HA 0.136 4.456 4.320 -0.000 0.000 0.251 162 K C -0.406 176.192 176.600 -0.004 0.000 1.280 162 K CA -0.037 56.239 56.287 -0.019 0.000 1.219 162 K CB 0.120 32.599 32.500 -0.035 0.000 1.587 162 K HN 0.376 nan 8.250 nan 0.000 0.279 163 R N 2.425 122.935 120.500 0.017 0.000 2.233 163 R HA 0.104 4.443 4.340 -0.000 0.000 0.334 163 R C -1.004 175.324 176.300 0.047 0.000 1.037 163 R CA -0.370 55.747 56.100 0.029 0.000 0.920 163 R CB 0.572 30.898 30.300 0.043 0.000 1.137 163 R HN 0.326 nan 8.270 nan 0.000 0.492 164 E N 4.686 124.901 120.200 0.026 0.000 2.167 164 E HA 0.301 4.650 4.350 -0.000 0.000 0.284 164 E C -0.449 176.139 176.600 -0.019 0.000 1.016 164 E CA -0.714 55.702 56.400 0.027 0.000 0.817 164 E CB 1.340 31.049 29.700 0.015 0.000 1.080 164 E HN 0.304 nan 8.360 nan 0.000 0.397 165 R N 2.028 122.500 120.500 -0.047 0.000 2.808 165 R HA 0.487 4.827 4.340 -0.000 0.000 0.272 165 R C -0.624 175.457 176.300 -0.365 0.000 0.995 165 R CA -0.943 55.001 56.100 -0.260 0.000 0.917 165 R CB 2.028 32.068 30.300 -0.433 0.000 1.217 165 R HN 0.584 nan 8.270 nan 0.000 0.471 166 I N 1.713 122.031 120.570 -0.420 0.000 2.331 166 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 166 I C -1.129 174.723 176.117 -0.441 0.000 0.998 166 I CA -0.678 60.447 61.300 -0.292 0.000 1.267 166 I CB 0.531 38.450 38.000 -0.135 0.000 1.386 166 I HN 0.426 nan 8.210 nan 0.000 0.476 167 Y N 7.303 127.624 120.300 0.034 0.000 2.335 167 Y HA 0.500 5.049 4.550 -0.000 0.000 0.338 167 Y C -0.253 175.779 175.900 0.220 0.000 0.977 167 Y CA -0.720 57.501 58.100 0.202 0.000 1.114 167 Y CB 1.755 40.422 38.460 0.347 0.000 1.182 167 Y HN 0.404 nan 8.280 nan 0.000 0.463 168 M N 5.556 125.339 119.600 0.304 0.000 2.078 168 M HA 0.465 4.945 4.480 -0.000 0.000 0.320 168 M C -1.418 174.930 176.300 0.080 0.000 0.969 168 M CA -0.413 54.937 55.300 0.085 0.000 0.929 168 M CB 1.261 33.864 32.600 0.003 0.000 1.504 168 M HN 0.363 nan 8.290 nan 0.000 0.419 169 I N 3.081 123.601 120.570 -0.083 0.000 2.362 169 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 169 I C -0.664 175.275 176.117 -0.295 0.000 0.994 169 I CA -0.611 60.465 61.300 -0.373 0.000 1.158 169 I CB 1.269 38.737 38.000 -0.886 0.000 1.315 169 I HN 0.721 nan 8.210 nan 0.000 0.451 170 C N 6.616 125.735 119.300 -0.300 0.000 2.396 170 C HA 0.613 5.073 4.460 -0.000 0.000 0.321 170 C C -0.152 174.776 174.990 -0.103 0.000 1.233 170 C CA -0.782 58.212 59.018 -0.041 0.000 1.440 170 C CB 0.423 28.229 27.740 0.109 0.000 2.110 170 C HN 0.485 nan 8.230 nan 0.000 0.473 171 F N 1.576 121.677 119.950 0.252 0.000 2.422 171 F HA 0.524 5.051 4.527 -0.000 0.000 0.333 171 F C 0.932 176.794 175.800 0.103 0.000 1.095 171 F CA -0.604 57.501 58.000 0.175 0.000 1.038 171 F CB 0.831 39.875 39.000 0.074 0.000 1.156 171 F HN 0.484 nan 8.300 nan 0.000 0.483 172 R N 2.259 122.800 120.500 0.069 0.000 2.522 172 R HA 0.021 4.361 4.340 -0.000 0.000 0.284 172 R C 0.985 177.191 176.300 -0.157 0.000 1.032 172 R CA -0.127 55.704 56.100 -0.448 0.000 1.049 172 R CB 0.392 30.492 30.300 -0.334 0.000 0.956 172 R HN 0.687 nan 8.270 nan 0.000 0.422 173 N N 3.012 121.595 118.700 -0.194 0.000 2.205 173 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 173 N C 0.839 176.319 175.510 -0.049 0.000 1.015 173 N CA 1.679 54.691 53.050 -0.063 0.000 0.862 173 N CB -0.087 38.369 38.487 -0.052 0.000 0.986 173 N HN 0.680 nan 8.380 nan 0.000 0.429 174 D N 0.464 120.819 120.400 -0.076 0.000 2.263 174 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 174 D C 0.598 176.874 176.300 -0.040 0.000 0.971 174 D CA 0.431 54.398 54.000 -0.054 0.000 0.867 174 D CB -0.305 40.459 40.800 -0.060 0.000 0.929 174 D HN 0.272 nan 8.370 nan 0.000 0.492 175 L N 2.157 123.361 121.223 -0.031 0.000 2.423 175 L HA 0.123 4.463 4.340 -0.000 0.000 0.249 175 L C 0.282 177.134 176.870 -0.030 0.000 1.276 175 L CA -0.506 54.322 54.840 -0.021 0.000 1.199 175 L CB -0.455 41.619 42.059 0.024 0.000 1.407 175 L HN -0.209 nan 8.230 nan 0.000 0.410 176 N N 2.985 121.665 118.700 -0.034 0.000 2.695 176 N HA -0.075 4.665 4.740 -0.000 0.000 0.315 176 N C 0.016 175.497 175.510 -0.049 0.000 1.166 176 N CA 0.562 53.596 53.050 -0.027 0.000 1.166 176 N CB 0.001 38.475 38.487 -0.022 0.000 1.407 176 N HN 0.394 nan 8.380 nan 0.000 0.529 177 I N 1.378 121.886 120.570 -0.104 0.000 2.347 177 I HA 0.015 4.185 4.170 -0.000 0.000 0.294 177 I C 1.242 177.283 176.117 -0.126 0.000 1.090 177 I CA 0.419 61.576 61.300 -0.238 0.000 1.314 177 I CB 0.713 38.273 38.000 -0.734 0.000 1.423 177 I HN 0.202 nan 8.210 nan 0.000 0.503 178 Q N 3.742 123.507 119.800 -0.057 0.000 2.171 178 Q HA 0.086 4.426 4.340 -0.000 0.000 0.218 178 Q C 0.514 176.506 176.000 -0.014 0.000 0.822 178 Q CA -0.002 55.806 55.803 0.009 0.000 0.987 178 Q CB 0.454 29.213 28.738 0.034 0.000 1.144 178 Q HN 0.733 nan 8.270 nan 0.000 0.494 179 N N -0.829 117.825 118.700 -0.076 0.000 2.291 179 N HA 0.021 4.761 4.740 -0.000 0.000 0.244 179 N C -0.571 174.844 175.510 -0.158 0.000 1.216 179 N CA -0.407 52.574 53.050 -0.115 0.000 0.879 179 N CB -0.073 38.316 38.487 -0.164 0.000 1.167 179 N HN -0.027 nan 8.380 nan 0.000 0.515 180 F N 3.097 122.848 119.950 -0.332 0.000 2.471 180 F HA 0.276 4.802 4.527 -0.001 0.000 0.353 180 F C 0.317 175.916 175.800 -0.335 0.000 1.113 180 F CA -0.360 57.408 58.000 -0.387 0.000 1.262 180 F CB 0.767 39.451 39.000 -0.526 0.000 1.146 180 F HN 0.296 nan 8.300 nan 0.000 0.578 181 Q N 4.903 123.863 119.800 -1.400 0.000 2.379 181 Q HA 0.421 4.761 4.340 -0.000 0.000 0.278 181 Q C -1.916 173.342 176.000 -1.236 0.000 1.068 181 Q CA -0.877 54.343 55.803 -0.971 0.000 0.816 181 Q CB 1.642 30.122 28.738 -0.430 0.000 1.387 181 Q HN 0.530 nan 8.270 nan 0.000 0.413 182 F N 1.874 121.465 119.950 -0.600 0.000 2.418 182 F HA 0.379 4.906 4.527 -0.000 0.000 0.341 182 F C -1.812 173.861 175.800 -0.213 0.000 1.120 182 F CA -1.849 55.942 58.000 -0.348 0.000 1.232 182 F CB 0.564 39.493 39.000 -0.117 0.000 1.175 182 F HN 0.458 nan 8.300 nan 0.000 0.569 183 P HA -0.037 nan 4.420 nan 0.000 0.264 183 P C -0.954 176.476 177.300 0.216 0.000 1.183 183 P CA -0.026 63.111 63.100 0.062 0.000 0.763 183 P CB 0.365 32.045 31.700 -0.034 0.000 0.807 184 K N 4.470 124.959 120.400 0.150 0.000 2.297 184 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 184 K C -2.243 174.416 176.600 0.099 0.000 1.053 184 K CA -1.910 54.446 56.287 0.115 0.000 0.940 184 K CB -0.306 32.217 32.500 0.037 0.000 1.019 184 K HN 0.303 nan 8.250 nan 0.000 0.475 185 P HA 0.030 nan 4.420 nan 0.000 0.268 185 P C -0.696 176.454 177.300 -0.249 0.000 1.208 185 P CA 0.095 62.887 63.100 -0.514 0.000 0.777 185 P CB 0.265 31.704 31.700 -0.434 0.000 0.875 186 F N -2.220 117.498 119.950 -0.387 0.000 2.643 186 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 186 F C -0.161 175.511 175.800 -0.213 0.000 1.096 186 F CA -1.638 56.216 58.000 -0.243 0.000 0.953 186 F CB 0.873 39.742 39.000 -0.217 0.000 1.345 186 F HN 0.140 nan 8.300 nan 0.000 0.468 187 E N 1.350 121.618 120.200 0.112 0.000 2.452 187 E HA 0.122 4.471 4.350 -0.000 0.000 0.261 187 E C -1.055 175.564 176.600 0.032 0.000 0.987 187 E CA -0.232 56.186 56.400 0.030 0.000 0.926 187 E CB 0.936 30.669 29.700 0.055 0.000 0.934 187 E HN 0.596 nan 8.360 nan 0.000 0.452 188 L N 4.524 125.691 121.223 -0.093 0.000 2.281 188 L HA 0.150 4.490 4.340 -0.000 0.000 0.285 188 L C 0.148 176.904 176.870 -0.191 0.000 1.074 188 L CA 0.075 54.804 54.840 -0.186 0.000 0.817 188 L CB 0.594 42.472 42.059 -0.302 0.000 1.168 188 L HN 0.466 nan 8.230 nan 0.000 0.434 189 N N 0.822 119.420 118.700 -0.169 0.000 2.200 189 N HA 0.159 4.898 4.740 -0.000 0.000 0.224 189 N C -0.602 174.801 175.510 -0.178 0.000 1.179 189 N CA -0.392 52.611 53.050 -0.078 0.000 0.877 189 N CB 0.593 39.099 38.487 0.032 0.000 1.072 189 N HN 0.465 nan 8.380 nan 0.000 0.519 190 T N 0.361 114.619 114.554 -0.492 0.000 2.861 190 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 190 T C -1.201 173.055 174.700 -0.740 0.000 1.003 190 T CA -0.383 61.503 62.100 -0.358 0.000 0.977 190 T CB 1.083 69.849 68.868 -0.171 0.000 0.996 190 T HN 0.005 nan 8.240 nan 0.000 0.448 191 F N 0.221 120.164 119.950 -0.011 0.000 2.631 191 F HA 0.453 4.980 4.527 -0.000 0.000 0.328 191 F C 1.502 177.276 175.800 -0.043 0.000 1.067 191 F CA -1.206 56.781 58.000 -0.022 0.000 0.969 191 F CB 0.550 39.543 39.000 -0.013 0.000 1.332 191 F HN 0.270 nan 8.300 nan 0.000 0.490 192 V N 1.232 121.221 119.914 0.125 0.000 2.317 192 V HA -0.366 3.754 4.120 -0.000 0.000 0.251 192 V C 2.336 178.417 176.094 -0.021 0.000 1.065 192 V CA 2.656 64.942 62.300 -0.024 0.000 1.049 192 V CB -0.957 30.803 31.823 -0.104 0.000 0.651 192 V HN 0.842 nan 8.190 nan 0.000 0.450 193 K N 0.276 120.701 120.400 0.043 0.000 2.103 193 K HA -0.250 4.069 4.320 -0.000 0.000 0.207 193 K C 1.567 178.180 176.600 0.022 0.000 1.048 193 K CA 2.179 58.481 56.287 0.024 0.000 0.930 193 K CB -0.588 31.936 32.500 0.039 0.000 0.716 193 K HN 0.434 nan 8.250 nan 0.000 0.444 194 D N 0.977 121.409 120.400 0.054 0.000 2.310 194 D HA -0.073 4.566 4.640 -0.000 0.000 0.212 194 D C 1.754 178.055 176.300 0.001 0.000 0.965 194 D CA 0.948 54.970 54.000 0.037 0.000 0.879 194 D CB 0.126 40.962 40.800 0.060 0.000 0.921 194 D HN 0.362 nan 8.370 nan 0.000 0.510 195 L N 0.117 121.328 121.223 -0.021 0.000 2.664 195 L HA 0.189 4.529 4.340 -0.000 0.000 0.233 195 L C 0.932 177.770 176.870 -0.055 0.000 1.113 195 L CA -0.122 54.694 54.840 -0.041 0.000 0.896 195 L CB 0.269 42.293 42.059 -0.059 0.000 1.163 195 L HN -0.145 nan 8.230 nan 0.000 0.497 196 L N 0.884 122.074 121.223 -0.055 0.000 2.473 196 L HA 0.112 4.452 4.340 -0.000 0.000 0.268 196 L C 0.180 177.020 176.870 -0.050 0.000 1.215 196 L CA -0.043 54.761 54.840 -0.059 0.000 0.823 196 L CB 0.483 42.510 42.059 -0.053 0.000 1.099 196 L HN 0.044 nan 8.230 nan 0.000 0.483 197 L N 1.704 122.891 121.223 -0.060 0.000 2.454 197 L HA 0.388 4.727 4.340 -0.000 0.000 0.256 197 L C -2.008 174.835 176.870 -0.045 0.000 1.136 197 L CA -1.815 52.982 54.840 -0.071 0.000 0.804 197 L CB 0.584 42.562 42.059 -0.135 0.000 1.181 197 L HN 0.364 nan 8.230 nan 0.000 0.469 198 P HA 0.042 nan 4.420 nan 0.000 0.269 198 P C -0.374 176.922 177.300 -0.007 0.000 1.209 198 P CA -0.221 62.868 63.100 -0.018 0.000 0.776 198 P CB 0.509 32.200 31.700 -0.016 0.000 0.876 199 D N 0.348 120.751 120.400 0.005 0.000 2.158 199 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 199 D C 1.855 178.176 176.300 0.035 0.000 0.995 199 D CA 1.948 55.960 54.000 0.020 0.000 0.846 199 D CB -0.614 40.199 40.800 0.021 0.000 0.941 199 D HN 0.408 nan 8.370 nan 0.000 0.456 200 S N 0.291 116.008 115.700 0.028 0.000 2.400 200 S HA -0.191 4.278 4.470 -0.000 0.000 0.232 200 S C 1.630 176.266 174.600 0.060 0.000 1.025 200 S CA 0.990 59.213 58.200 0.039 0.000 0.993 200 S CB -0.368 62.845 63.200 0.022 0.000 0.808 200 S HN 0.355 nan 8.310 nan 0.000 0.478 201 E N 0.648 120.875 120.200 0.045 0.000 2.478 201 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 201 E C 1.211 177.921 176.600 0.184 0.000 1.045 201 E CA 0.711 57.148 56.400 0.061 0.000 0.868 201 E CB 0.416 30.088 29.700 -0.046 0.000 0.885 201 E HN 0.693 nan 8.360 nan 0.000 0.505 202 V N -3.036 116.965 119.914 0.145 0.000 3.252 202 V HA 0.196 4.315 4.120 -0.000 0.000 0.320 202 V C 1.207 177.324 176.094 0.037 0.000 1.459 202 V CA -0.251 62.098 62.300 0.083 0.000 1.095 202 V CB 0.258 32.094 31.823 0.021 0.000 0.997 202 V HN -0.023 nan 8.190 nan 0.000 0.469 203 E N 2.063 122.360 120.200 0.163 0.000 2.130 203 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 203 E C 1.875 178.554 176.600 0.131 0.000 0.998 203 E CA 2.258 58.734 56.400 0.127 0.000 0.806 203 E CB -0.387 29.392 29.700 0.132 0.000 0.738 203 E HN 1.084 nan 8.360 nan 0.000 0.459 204 H N -0.457 118.663 119.070 0.083 0.000 2.521 204 H HA 0.011 4.567 4.556 -0.000 0.000 0.286 204 H C 1.726 177.114 175.328 0.100 0.000 1.034 204 H CA 0.603 56.701 56.048 0.083 0.000 1.278 204 H CB -0.171 29.640 29.762 0.083 0.000 1.386 204 H HN 0.112 nan 8.280 nan 0.000 0.567 205 L N 0.873 121.928 121.223 -0.280 0.000 2.567 205 L HA 0.154 4.493 4.340 -0.000 0.000 0.225 205 L C 0.169 177.058 176.870 0.031 0.000 1.119 205 L CA -0.368 54.395 54.840 -0.129 0.000 0.871 205 L CB 0.411 42.381 42.059 -0.148 0.000 1.036 205 L HN 0.115 nan 8.230 nan 0.000 0.459 206 V N 1.908 121.846 119.914 0.041 0.000 2.585 206 V HA 0.030 4.150 4.120 -0.000 0.000 0.296 206 V C 0.247 176.394 176.094 0.089 0.000 1.035 206 V CA 0.443 62.793 62.300 0.084 0.000 1.084 206 V CB 1.125 32.988 31.823 0.067 0.000 0.953 206 V HN 0.079 nan 8.190 nan 0.000 0.483 207 I N 4.108 124.757 120.570 0.132 0.000 2.433 207 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 207 I C -0.718 175.445 176.117 0.077 0.000 1.001 207 I CA -0.364 60.979 61.300 0.071 0.000 1.119 207 I CB 1.995 39.993 38.000 -0.002 0.000 1.289 207 I HN 0.602 nan 8.210 nan 0.000 0.438 208 D N 6.323 126.743 120.400 0.033 0.000 2.469 208 D HA 0.405 5.045 4.640 -0.000 0.000 0.251 208 D C -0.854 175.451 176.300 0.007 0.000 1.173 208 D CA -0.438 53.581 54.000 0.031 0.000 0.882 208 D CB 0.947 41.764 40.800 0.027 0.000 1.129 208 D HN 0.338 nan 8.370 nan 0.000 0.549 209 R N 3.342 123.846 120.500 0.006 0.000 2.599 209 R HA 0.336 4.675 4.340 -0.000 0.000 0.295 209 R C 1.054 177.351 176.300 -0.004 0.000 0.963 209 R CA -0.809 55.284 56.100 -0.012 0.000 0.883 209 R CB 1.672 31.950 30.300 -0.037 0.000 1.171 209 R HN 0.268 nan 8.270 nan 0.000 0.450 210 K N 0.818 121.213 120.400 -0.008 0.000 2.152 210 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 210 K C 0.849 177.445 176.600 -0.006 0.000 1.048 210 K CA 1.829 58.113 56.287 -0.005 0.000 0.933 210 K CB 0.080 32.576 32.500 -0.007 0.000 0.721 210 K HN 0.584 nan 8.250 nan 0.000 0.447 211 D N 0.770 121.163 120.400 -0.011 0.000 2.323 211 D HA -0.063 4.576 4.640 -0.000 0.000 0.239 211 D C 0.220 176.517 176.300 -0.005 0.000 1.129 211 D CA -0.067 53.927 54.000 -0.010 0.000 0.865 211 D CB -0.451 40.340 40.800 -0.016 0.000 0.913 211 D HN 0.135 nan 8.370 nan 0.000 0.517 212 L N 0.637 121.862 121.223 0.002 0.000 2.410 212 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 212 L C -1.073 175.797 176.870 0.001 0.000 1.144 212 L CA -0.273 54.575 54.840 0.013 0.000 0.863 212 L CB 0.758 42.834 42.059 0.027 0.000 1.140 212 L HN -0.192 nan 8.230 nan 0.000 0.463 213 V N 6.444 126.353 119.914 -0.008 0.000 2.482 213 V HA 0.337 4.456 4.120 -0.000 0.000 0.295 213 V C 0.029 176.105 176.094 -0.030 0.000 1.026 213 V CA -0.677 61.612 62.300 -0.017 0.000 0.856 213 V CB 1.623 33.434 31.823 -0.019 0.000 1.001 213 V HN 0.709 nan 8.190 nan 0.000 0.424 214 M N 3.939 123.521 119.600 -0.029 0.000 2.120 214 M HA 0.268 4.747 4.480 -0.000 0.000 0.354 214 M C 1.177 177.453 176.300 -0.040 0.000 1.287 214 M CA 0.015 55.291 55.300 -0.040 0.000 1.103 214 M CB 0.859 33.439 32.600 -0.032 0.000 1.623 214 M HN 0.854 nan 8.290 nan 0.000 0.471 215 T N -0.832 113.691 114.554 -0.052 0.000 3.014 215 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 215 T C 0.461 175.137 174.700 -0.040 0.000 1.060 215 T CA 0.036 62.110 62.100 -0.044 0.000 1.040 215 T CB 0.409 69.246 68.868 -0.051 0.000 0.971 215 T HN 0.561 nan 8.240 nan 0.000 0.497 216 N N 1.436 120.109 118.700 -0.046 0.000 2.287 216 N HA 0.256 4.996 4.740 -0.000 0.000 0.289 216 N C -1.347 174.143 175.510 -0.033 0.000 1.066 216 N CA -0.528 52.500 53.050 -0.036 0.000 0.841 216 N CB 2.323 40.787 38.487 -0.038 0.000 1.599 216 N HN 0.285 nan 8.380 nan 0.000 0.476 217 Q N 0.675 120.460 119.800 -0.024 0.000 2.364 217 Q HA -0.013 4.327 4.340 -0.000 0.000 0.267 217 Q C -0.016 175.972 176.000 -0.020 0.000 0.999 217 Q CA 0.242 56.033 55.803 -0.021 0.000 0.886 217 Q CB 0.835 29.563 28.738 -0.017 0.000 1.243 217 Q HN 0.425 nan 8.270 nan 0.000 0.415 218 E N 2.383 122.572 120.200 -0.018 0.000 2.437 218 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 218 E C -0.768 175.821 176.600 -0.018 0.000 1.030 218 E CA 0.108 56.498 56.400 -0.015 0.000 0.934 218 E CB 0.323 30.016 29.700 -0.012 0.000 0.943 218 E HN 0.426 nan 8.360 nan 0.000 0.444 219 I N 0.800 121.358 120.570 -0.020 0.000 2.428 219 I HA 0.359 4.528 4.170 -0.000 0.000 0.296 219 I C 0.232 176.322 176.117 -0.044 0.000 0.985 219 I CA -0.751 60.530 61.300 -0.031 0.000 1.260 219 I CB 1.784 39.763 38.000 -0.035 0.000 1.389 219 I HN 0.464 nan 8.210 nan 0.000 0.484 220 E N 3.174 123.344 120.200 -0.049 0.000 2.140 220 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 220 E C -0.035 176.514 176.600 -0.085 0.000 0.973 220 E CA 0.696 57.063 56.400 -0.055 0.000 0.829 220 E CB -0.193 29.482 29.700 -0.042 0.000 0.781 220 E HN 0.704 nan 8.360 nan 0.000 0.466 221 Q N 1.510 121.252 119.800 -0.097 0.000 2.241 221 Q HA 0.321 4.660 4.340 -0.000 0.000 0.254 221 Q C -0.483 175.381 176.000 -0.226 0.000 0.917 221 Q CA -0.385 55.335 55.803 -0.139 0.000 0.919 221 Q CB 1.474 30.152 28.738 -0.100 0.000 1.237 221 Q HN 0.231 nan 8.270 nan 0.000 0.434 222 T N 0.053 114.372 114.554 -0.392 0.000 2.916 222 T HA 0.255 4.604 4.350 -0.000 0.000 0.303 222 T C 0.024 174.377 174.700 -0.579 0.000 1.025 222 T CA -0.412 61.208 62.100 -0.800 0.000 1.142 222 T CB 0.688 68.562 68.868 -1.656 0.000 0.947 222 T HN 0.451 nan 8.240 nan 0.000 0.544 223 T N 3.933 118.264 114.554 -0.371 0.000 2.912 223 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 223 T C -2.620 172.257 174.700 0.296 0.000 1.052 223 T CA -1.426 60.675 62.100 0.002 0.000 0.996 223 T CB 2.205 71.071 68.868 -0.003 0.000 1.070 223 T HN 0.468 nan 8.240 nan 0.000 0.465 224 P HA 0.211 nan 4.420 nan 0.000 0.220 224 P C -0.690 176.670 177.300 0.100 0.000 1.778 224 P CA -0.220 63.010 63.100 0.217 0.000 0.912 224 P CB -0.498 31.265 31.700 0.105 0.000 1.861 225 K N -1.531 118.935 120.400 0.111 0.000 2.578 225 K HA 0.513 4.832 4.320 -0.000 0.000 0.287 225 K C -0.759 175.883 176.600 0.070 0.000 1.010 225 K CA -0.829 55.495 56.287 0.061 0.000 0.889 225 K CB 0.493 33.020 32.500 0.046 0.000 1.514 225 K HN -0.124 nan 8.250 nan 0.000 0.424 226 T N -1.165 113.413 114.554 0.041 0.000 2.832 226 T HA 0.356 4.705 4.350 -0.000 0.000 0.296 226 T C -0.116 174.662 174.700 0.131 0.000 0.968 226 T CA -0.685 61.440 62.100 0.042 0.000 1.107 226 T CB 1.087 69.898 68.868 -0.094 0.000 0.916 226 T HN 0.607 nan 8.240 nan 0.000 0.517 227 V N 4.154 124.192 119.914 0.205 0.000 2.380 227 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 227 V C 0.077 176.295 176.094 0.206 0.000 1.015 227 V CA -1.106 61.296 62.300 0.170 0.000 0.834 227 V CB 1.130 33.007 31.823 0.089 0.000 1.009 227 V HN 1.063 nan 8.190 nan 0.000 0.428 228 R N 4.495 125.067 120.500 0.121 0.000 2.491 228 R HA 0.431 4.771 4.340 -0.000 0.000 0.283 228 R C 0.126 176.333 176.300 -0.155 0.000 1.072 228 R CA -0.118 55.868 56.100 -0.191 0.000 1.048 228 R CB 1.117 31.266 30.300 -0.251 0.000 0.983 228 R HN 0.928 nan 8.270 nan 0.000 0.450 229 L N 2.470 123.559 121.223 -0.223 0.000 2.577 229 L HA 0.397 4.737 4.340 -0.000 0.000 0.225 229 L C 1.016 177.800 176.870 -0.143 0.000 1.053 229 L CA 0.280 55.038 54.840 -0.137 0.000 0.866 229 L CB 0.839 42.836 42.059 -0.105 0.000 1.132 229 L HN 0.841 nan 8.230 nan 0.000 0.486 230 G N -0.288 108.389 108.800 -0.206 0.000 2.554 230 G HA2 0.666 4.626 3.960 -0.000 0.000 0.306 230 G HA3 0.666 4.626 3.960 -0.000 0.000 0.306 230 G C -1.831 172.967 174.900 -0.169 0.000 1.320 230 G CA -0.354 44.656 45.100 -0.149 0.000 0.800 230 G HN -0.133 nan 8.290 nan 0.000 0.481 231 I N -0.938 119.579 120.570 -0.089 0.000 3.004 231 I HA 0.502 4.672 4.170 -0.000 0.000 0.305 231 I C -0.881 175.237 176.117 0.002 0.000 1.312 231 I CA -0.995 60.274 61.300 -0.053 0.000 0.992 231 I CB 2.654 40.619 38.000 -0.059 0.000 1.282 231 I HN 0.355 nan 8.210 nan 0.000 0.449 232 V N 2.980 122.916 119.914 0.036 0.000 2.815 232 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 232 V C 0.761 176.854 176.094 -0.003 0.000 1.064 232 V CA 0.565 62.879 62.300 0.024 0.000 0.952 232 V CB 1.391 33.234 31.823 0.034 0.000 1.020 232 V HN 1.098 nan 8.190 nan 0.000 0.439 233 G N 3.978 112.768 108.800 -0.017 0.000 2.611 233 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.301 233 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.301 233 G C 0.667 175.559 174.900 -0.014 0.000 1.233 233 G CA 0.846 45.934 45.100 -0.020 0.000 0.993 233 G HN 0.718 nan 8.290 nan 0.000 0.553 234 K N 1.865 122.258 120.400 -0.012 0.000 2.426 234 K HA 0.357 4.676 4.320 -0.000 0.000 0.193 234 K C 1.652 178.248 176.600 -0.007 0.000 1.028 234 K CA 0.818 57.100 56.287 -0.009 0.000 1.047 234 K CB 0.194 32.690 32.500 -0.007 0.000 0.821 234 K HN 1.948 nan 8.250 nan 0.000 0.513 235 G N 1.706 110.504 108.800 -0.004 0.000 2.160 235 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 235 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 235 G C 0.381 175.287 174.900 0.009 0.000 1.022 235 G CA -0.064 45.034 45.100 -0.003 0.000 0.741 235 G HN 0.485 nan 8.290 nan 0.000 0.508 236 G N -1.197 107.612 108.800 0.015 0.000 2.535 236 G HA2 0.520 4.479 3.960 -0.000 0.000 0.282 236 G HA3 0.520 4.479 3.960 -0.000 0.000 0.282 236 G C 0.335 175.259 174.900 0.041 0.000 1.350 236 G CA -0.339 44.775 45.100 0.023 0.000 1.039 236 G HN 0.579 nan 8.290 nan 0.000 0.509 237 Q N -0.680 119.148 119.800 0.046 0.000 2.283 237 Q HA 0.323 4.663 4.340 -0.000 0.000 0.301 237 Q C 1.253 177.296 176.000 0.072 0.000 1.063 237 Q CA 1.208 57.048 55.803 0.063 0.000 0.952 237 Q CB 0.531 29.301 28.738 0.053 0.000 1.166 237 Q HN 1.152 nan 8.270 nan 0.000 0.381 238 G N 2.684 111.549 108.800 0.109 0.000 2.153 238 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.252 238 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.252 238 G C 0.158 175.184 174.900 0.210 0.000 0.994 238 G CA 0.483 45.675 45.100 0.152 0.000 0.698 238 G HN 0.752 nan 8.290 nan 0.000 0.521 239 E N -0.866 119.437 120.200 0.173 0.000 2.758 239 E HA 0.192 4.542 4.350 -0.000 0.000 0.215 239 E C 0.689 177.369 176.600 0.133 0.000 0.985 239 E CA -0.395 56.102 56.400 0.161 0.000 1.102 239 E CB 0.771 30.500 29.700 0.047 0.000 1.042 239 E HN 0.502 nan 8.360 nan 0.000 0.480 240 R N 0.986 121.535 120.500 0.082 0.000 2.589 240 R HA 0.577 4.917 4.340 -0.000 0.000 0.293 240 R C -0.463 175.569 176.300 -0.446 0.000 0.963 240 R CA -0.489 55.499 56.100 -0.187 0.000 0.905 240 R CB 2.000 32.188 30.300 -0.186 0.000 1.144 240 R HN -0.042 nan 8.270 nan 0.000 0.459 241 I N 3.002 123.192 120.570 -0.634 0.000 2.433 241 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 241 I C -0.849 174.785 176.117 -0.806 0.000 1.001 241 I CA -0.790 60.111 61.300 -0.665 0.000 1.119 241 I CB 1.039 38.803 38.000 -0.394 0.000 1.289 241 I HN 0.461 nan 8.210 nan 0.000 0.438 242 Y N 2.665 122.694 120.300 -0.452 0.000 2.621 242 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 242 Y C 0.540 176.393 175.900 -0.078 0.000 1.074 242 Y CA -0.932 57.014 58.100 -0.258 0.000 1.149 242 Y CB 1.629 39.925 38.460 -0.273 0.000 1.302 242 Y HN 0.426 nan 8.280 nan 0.000 0.501 243 S N -0.146 115.670 115.700 0.192 0.000 2.545 243 S HA 0.123 4.593 4.470 -0.000 0.000 0.275 243 S C 0.937 175.678 174.600 0.235 0.000 1.299 243 S CA -0.131 58.163 58.200 0.157 0.000 1.048 243 S CB 0.382 63.633 63.200 0.086 0.000 0.938 243 S HN 0.818 nan 8.310 nan 0.000 0.496 244 T N 2.751 117.416 114.554 0.186 0.000 3.160 244 T HA 0.123 4.472 4.350 -0.000 0.000 0.257 244 T C 1.457 176.212 174.700 0.092 0.000 1.147 244 T CA 0.282 62.461 62.100 0.132 0.000 1.064 244 T CB -0.145 68.759 68.868 0.060 0.000 0.949 244 T HN 0.492 nan 8.240 nan 0.000 0.526 245 R N 1.092 121.626 120.500 0.056 0.000 2.275 245 R HA 0.410 4.750 4.340 -0.000 0.000 0.199 245 R C 1.531 177.812 176.300 -0.032 0.000 0.989 245 R CA 0.344 56.420 56.100 -0.041 0.000 1.016 245 R CB -0.477 29.770 30.300 -0.089 0.000 0.918 245 R HN 0.592 nan 8.270 nan 0.000 0.473 246 G N -0.392 108.471 108.800 0.105 0.000 2.849 246 G HA2 0.473 4.433 3.960 -0.000 0.000 0.174 246 G HA3 0.473 4.433 3.960 -0.000 0.000 0.174 246 G C -0.161 174.892 174.900 0.255 0.000 1.370 246 G CA -0.415 44.789 45.100 0.174 0.000 1.040 246 G HN 0.191 nan 8.290 nan 0.000 0.582 247 I N -2.464 118.210 120.570 0.173 0.000 2.910 247 I HA 0.816 4.985 4.170 -0.000 0.000 0.310 247 I C 0.219 176.377 176.117 0.069 0.000 1.043 247 I CA -1.360 60.001 61.300 0.101 0.000 1.053 247 I CB 2.080 40.106 38.000 0.043 0.000 1.242 247 I HN 0.549 nan 8.210 nan 0.000 0.452 248 A N 3.869 126.704 122.820 0.025 0.000 2.371 248 A HA 0.570 4.890 4.320 -0.000 0.000 0.257 248 A C 0.222 177.787 177.584 -0.032 0.000 1.089 248 A CA -0.657 51.414 52.037 0.056 0.000 0.794 248 A CB 0.148 19.133 19.000 -0.025 0.000 1.029 248 A HN 0.775 nan 8.150 nan 0.000 0.488 249 I N -0.935 119.571 120.570 -0.107 0.000 3.211 249 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 249 I C 0.283 176.364 176.117 -0.061 0.000 1.095 249 I CA -0.495 60.685 61.300 -0.199 0.000 1.239 249 I CB 0.127 37.900 38.000 -0.379 0.000 1.455 249 I HN 0.461 nan 8.210 nan 0.000 0.630 250 T N 4.545 119.072 114.554 -0.046 0.000 2.784 250 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 250 T C 0.017 174.729 174.700 0.020 0.000 0.942 250 T CA -0.292 61.806 62.100 -0.002 0.000 1.161 250 T CB -0.203 68.666 68.868 0.003 0.000 0.885 250 T HN 0.213 nan 8.240 nan 0.000 0.534 251 L N 4.295 125.542 121.223 0.040 0.000 2.453 251 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 251 L C 1.008 177.913 176.870 0.058 0.000 1.182 251 L CA 0.433 55.309 54.840 0.059 0.000 0.858 251 L CB 0.337 42.448 42.059 0.087 0.000 1.120 251 L HN 0.785 nan 8.230 nan 0.000 0.474 252 S N 1.076 116.808 115.700 0.054 0.000 2.689 252 S HA 0.834 5.304 4.470 -0.000 0.000 0.306 252 S C 0.454 175.072 174.600 0.030 0.000 1.104 252 S CA -0.206 58.026 58.200 0.053 0.000 0.973 252 S CB 1.781 65.018 63.200 0.061 0.000 1.121 252 S HN 0.601 nan 8.310 nan 0.000 0.523 253 A N -0.244 122.579 122.820 0.004 0.000 2.014 253 A HA 0.334 4.653 4.320 -0.000 0.000 0.210 253 A C 0.813 178.198 177.584 -0.332 0.000 1.188 253 A CA 0.213 52.149 52.037 -0.169 0.000 0.731 253 A CB -0.543 18.309 19.000 -0.246 0.000 0.858 253 A HN 0.829 nan 8.150 nan 0.000 0.464 254 Y N 0.001 120.324 120.300 0.037 0.000 2.557 254 Y HA 0.360 4.910 4.550 -0.000 0.000 0.247 254 Y C 1.541 177.453 175.900 0.020 0.000 1.164 254 Y CA -0.754 57.363 58.100 0.028 0.000 1.218 254 Y CB 0.003 38.479 38.460 0.026 0.000 1.210 254 Y HN 0.258 nan 8.280 nan 0.000 0.529 255 G N 0.695 109.567 108.800 0.120 0.000 2.391 255 G HA2 0.336 4.295 3.960 -0.000 0.000 0.234 255 G HA3 0.336 4.295 3.960 -0.000 0.000 0.234 255 G C 0.584 175.514 174.900 0.051 0.000 1.284 255 G CA 0.441 45.588 45.100 0.078 0.000 0.873 255 G HN 0.379 nan 8.290 nan 0.000 0.549 256 G N -0.639 108.187 108.800 0.044 0.000 2.990 256 G HA2 0.853 4.813 3.960 -0.000 0.000 0.208 256 G HA3 0.853 4.813 3.960 -0.000 0.000 0.208 256 G C 0.376 175.281 174.900 0.008 0.000 1.334 256 G CA 0.035 45.148 45.100 0.022 0.000 1.024 256 G HN 2.058 nan 8.290 nan 0.000 0.574 257 G N -1.738 107.055 108.800 -0.012 0.000 2.712 257 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 257 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 257 G C 0.638 175.483 174.900 -0.092 0.000 1.321 257 G CA 0.162 45.243 45.100 -0.032 0.000 0.813 257 G HN 1.325 nan 8.290 nan 0.000 0.599 258 I N 0.013 120.464 120.570 -0.197 0.000 2.335 258 I HA 0.046 4.216 4.170 -0.000 0.000 0.251 258 I C 1.674 177.541 176.117 -0.416 0.000 1.129 258 I CA 1.510 62.591 61.300 -0.365 0.000 1.402 258 I CB -0.255 37.398 38.000 -0.577 0.000 1.069 258 I HN 0.418 nan 8.210 nan 0.000 0.424 259 F N 1.610 121.528 119.950 -0.053 0.000 2.986 259 F HA 0.520 5.047 4.527 -0.000 0.000 0.297 259 F C 1.150 176.888 175.800 -0.103 0.000 1.210 259 F CA -0.521 57.436 58.000 -0.072 0.000 1.346 259 F CB -1.329 37.640 39.000 -0.051 0.000 1.007 259 F HN -0.052 nan 8.300 nan 0.000 0.512 260 A N 0.864 123.678 122.820 -0.011 0.000 2.598 260 A HA 0.068 4.388 4.320 -0.000 0.000 0.239 260 A C 1.395 178.899 177.584 -0.133 0.000 1.032 260 A CA 0.456 52.462 52.037 -0.053 0.000 0.760 260 A CB -0.209 18.752 19.000 -0.065 0.000 0.946 260 A HN 0.793 nan 8.150 nan 0.000 0.512 261 K N -0.404 119.960 120.400 -0.060 0.000 3.572 261 K HA -0.259 4.060 4.320 -0.000 0.000 0.306 261 K C 1.029 177.602 176.600 -0.045 0.000 1.286 261 K CA 2.176 58.428 56.287 -0.058 0.000 1.010 261 K CB -1.962 30.487 32.500 -0.085 0.000 1.268 261 K HN 1.247 nan 8.250 nan 0.000 0.438 262 T N -3.563 110.961 114.554 -0.050 0.000 3.010 262 T HA 0.403 4.752 4.350 -0.000 0.000 0.253 262 T C 0.763 175.535 174.700 0.121 0.000 0.939 262 T CA 1.007 63.129 62.100 0.035 0.000 0.910 262 T CB 1.123 69.992 68.868 0.003 0.000 1.226 262 T HN 1.011 nan 8.240 nan 0.000 0.508 263 G N 0.016 108.871 108.800 0.092 0.000 2.746 263 G HA2 0.349 4.309 3.960 -0.000 0.000 0.685 263 G HA3 0.349 4.309 3.960 -0.000 0.000 0.685 263 G C -0.054 174.697 174.900 -0.249 0.000 1.350 263 G CA -0.419 44.690 45.100 0.016 0.000 0.837 263 G HN 1.098 nan 8.290 nan 0.000 0.564 264 G N -0.910 107.426 108.800 -0.773 0.000 2.410 264 G HA2 0.767 4.726 3.960 -0.000 0.000 0.330 264 G HA3 0.767 4.726 3.960 -0.000 0.000 0.330 264 G C -1.140 173.116 174.900 -1.073 0.000 1.142 264 G CA -0.628 43.636 45.100 -1.394 0.000 0.902 264 G HN 0.844 nan 8.290 nan 0.000 0.491 265 Y N -0.148 119.931 120.300 -0.369 0.000 2.524 265 Y HA 0.378 4.927 4.550 -0.000 0.000 0.347 265 Y C -0.213 175.610 175.900 -0.129 0.000 1.005 265 Y CA -1.127 56.881 58.100 -0.154 0.000 1.025 265 Y CB 2.451 40.869 38.460 -0.071 0.000 1.275 265 Y HN 0.351 nan 8.280 nan 0.000 0.460 266 L N 4.762 126.014 121.223 0.049 0.000 2.283 266 L HA 0.545 4.885 4.340 -0.000 0.000 0.287 266 L C -1.312 175.591 176.870 0.055 0.000 1.073 266 L CA -0.367 54.486 54.840 0.022 0.000 0.822 266 L CB 0.049 42.107 42.059 -0.003 0.000 1.186 266 L HN 0.498 nan 8.230 nan 0.000 0.436 267 V N 5.189 125.131 119.914 0.046 0.000 2.443 267 V HA 0.346 4.465 4.120 -0.000 0.000 0.293 267 V C 0.511 176.621 176.094 0.027 0.000 1.021 267 V CA -0.930 61.393 62.300 0.038 0.000 0.848 267 V CB 1.320 33.167 31.823 0.039 0.000 0.998 267 V HN 0.903 nan 8.190 nan 0.000 0.424 268 N N 3.773 122.485 118.700 0.020 0.000 2.714 268 N HA -0.240 4.500 4.740 -0.000 0.000 0.252 268 N C 1.146 176.666 175.510 0.016 0.000 1.014 268 N CA 0.638 53.697 53.050 0.015 0.000 0.735 268 N CB -0.689 37.807 38.487 0.015 0.000 0.924 268 N HN 1.458 nan 8.380 nan 0.000 0.540 269 G N -1.089 107.719 108.800 0.014 0.000 2.184 269 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 269 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 269 G C -0.040 174.872 174.900 0.019 0.000 0.975 269 G CA 0.967 46.075 45.100 0.013 0.000 0.642 269 G HN 0.493 nan 8.290 nan 0.000 0.536 270 K N -0.189 120.226 120.400 0.026 0.000 2.328 270 K HA 0.638 4.957 4.320 -0.000 0.000 0.246 270 K C -0.621 176.004 176.600 0.041 0.000 0.955 270 K CA -0.420 55.889 56.287 0.037 0.000 0.817 270 K CB 2.115 34.641 32.500 0.042 0.000 1.208 270 K HN 0.066 nan 8.250 nan 0.000 0.432 271 T N 1.796 116.387 114.554 0.061 0.000 2.794 271 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 271 T C -1.058 173.728 174.700 0.144 0.000 0.987 271 T CA -0.640 61.495 62.100 0.060 0.000 0.993 271 T CB 0.361 69.281 68.868 0.087 0.000 0.939 271 T HN 0.777 nan 8.240 nan 0.000 0.449 272 R N 2.557 123.113 120.500 0.093 0.000 2.716 272 R HA 0.551 4.891 4.340 -0.000 0.000 0.271 272 R C -1.088 175.293 176.300 0.135 0.000 1.028 272 R CA -1.247 54.976 56.100 0.204 0.000 0.883 272 R CB 1.189 31.561 30.300 0.121 0.000 1.250 272 R HN 0.625 nan 8.270 nan 0.000 0.465 273 K N 1.568 122.136 120.400 0.279 0.000 2.127 273 K HA 0.406 4.726 4.320 -0.000 0.000 0.240 273 K C -0.442 176.261 176.600 0.172 0.000 1.024 273 K CA -0.862 55.563 56.287 0.230 0.000 0.918 273 K CB 0.749 33.401 32.500 0.253 0.000 1.108 273 K HN 0.403 nan 8.250 nan 0.000 0.485 274 L N 1.015 122.337 121.223 0.165 0.000 2.436 274 L HA 0.202 4.542 4.340 -0.000 0.000 0.265 274 L C 0.512 177.546 176.870 0.273 0.000 1.168 274 L CA -0.691 54.238 54.840 0.149 0.000 0.815 274 L CB 0.375 42.483 42.059 0.082 0.000 1.109 274 L HN 0.697 nan 8.230 nan 0.000 0.462 275 H N 2.518 121.665 119.070 0.129 0.000 2.551 275 H HA 0.155 4.710 4.556 -0.000 0.000 0.358 275 H C -1.906 173.477 175.328 0.092 0.000 1.151 275 H CA -1.274 54.855 56.048 0.135 0.000 1.374 275 H CB 1.487 31.283 29.762 0.056 0.000 1.473 275 H HN 0.261 nan 8.280 nan 0.000 0.574 276 P HA -0.196 nan 4.420 nan 0.000 0.216 276 P C 1.307 178.530 177.300 -0.129 0.000 1.150 276 P CA 1.431 64.375 63.100 -0.260 0.000 0.843 276 P CB 0.202 31.649 31.700 -0.421 0.000 0.787 277 R N 0.451 121.089 120.500 0.229 0.000 2.081 277 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 277 R C 2.050 178.307 176.300 -0.071 0.000 1.131 277 R CA 1.685 57.834 56.100 0.082 0.000 0.960 277 R CB -0.884 29.497 30.300 0.135 0.000 0.856 277 R HN 0.218 nan 8.270 nan 0.000 0.436 278 E N -0.952 119.247 120.200 -0.003 0.000 2.106 278 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 278 E C 2.130 178.640 176.600 -0.149 0.000 0.984 278 E CA 1.322 57.681 56.400 -0.068 0.000 0.806 278 E CB -0.156 29.527 29.700 -0.027 0.000 0.750 278 E HN 0.367 nan 8.360 nan 0.000 0.458 279 C N 0.896 120.084 119.300 -0.188 0.000 2.429 279 C HA -0.114 4.345 4.460 -0.000 0.000 0.277 279 C C 2.939 177.582 174.990 -0.578 0.000 1.262 279 C CA 0.834 59.684 59.018 -0.280 0.000 1.733 279 C CB -0.987 26.634 27.740 -0.199 0.000 2.010 279 C HN 0.531 nan 8.230 nan 0.000 0.483 280 A N 0.669 122.913 122.820 -0.960 0.000 1.908 280 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 280 A C 2.222 179.655 177.584 -0.251 0.000 1.181 280 A CA 1.660 53.125 52.037 -0.954 0.000 0.627 280 A CB -0.526 18.069 19.000 -0.675 0.000 0.818 280 A HN 0.684 nan 8.150 nan 0.000 0.445 281 R N -0.948 119.446 120.500 -0.177 0.000 2.092 281 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 281 R C 1.900 178.168 176.300 -0.052 0.000 1.119 281 R CA 1.264 57.323 56.100 -0.067 0.000 0.970 281 R CB -0.459 29.802 30.300 -0.066 0.000 0.864 281 R HN 0.368 nan 8.270 nan 0.000 0.440 282 V N 0.874 120.735 119.914 -0.087 0.000 2.759 282 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 282 V C 1.815 177.908 176.094 -0.002 0.000 1.080 282 V CA 1.263 63.528 62.300 -0.058 0.000 1.101 282 V CB -0.172 31.604 31.823 -0.078 0.000 0.698 282 V HN 0.321 nan 8.190 nan 0.000 0.477 283 M N -0.757 118.863 119.600 0.033 0.000 2.428 283 M HA 0.316 4.795 4.480 -0.000 0.000 0.239 283 M C 1.674 178.083 176.300 0.182 0.000 1.121 283 M CA 0.872 56.267 55.300 0.158 0.000 1.019 283 M CB -0.298 32.484 32.600 0.305 0.000 1.485 283 M HN 0.465 nan 8.290 nan 0.000 0.484 284 G N 0.397 109.258 108.800 0.101 0.000 2.143 284 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.249 284 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.249 284 G C -0.225 174.690 174.900 0.025 0.000 0.981 284 G CA -0.137 44.985 45.100 0.036 0.000 0.665 284 G HN 0.425 nan 8.290 nan 0.000 0.528 285 Y N 1.859 122.139 120.300 -0.034 0.000 2.346 285 Y HA 0.429 4.979 4.550 -0.000 0.000 0.330 285 Y C -1.015 174.893 175.900 0.014 0.000 1.178 285 Y CA -1.525 56.566 58.100 -0.016 0.000 1.331 285 Y CB 0.737 39.180 38.460 -0.028 0.000 1.253 285 Y HN 0.060 nan 8.280 nan 0.000 0.529 286 P HA 0.018 nan 4.420 nan 0.000 0.274 286 P C -0.303 177.096 177.300 0.165 0.000 1.231 286 P CA -0.200 62.978 63.100 0.130 0.000 0.790 286 P CB 1.185 32.949 31.700 0.106 0.000 0.951 287 D N 0.337 120.798 120.400 0.101 0.000 2.309 287 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 287 D C 1.821 178.182 176.300 0.102 0.000 0.968 287 D CA 1.374 55.428 54.000 0.091 0.000 0.882 287 D CB -0.333 40.495 40.800 0.046 0.000 0.918 287 D HN 0.428 nan 8.370 nan 0.000 0.503 288 S N -0.734 115.025 115.700 0.099 0.000 2.481 288 S HA -0.159 4.310 4.470 -0.000 0.000 0.231 288 S C 0.882 175.526 174.600 0.073 0.000 0.996 288 S CA -0.212 58.026 58.200 0.063 0.000 0.942 288 S CB -0.565 62.659 63.200 0.040 0.000 0.768 288 S HN 0.245 nan 8.310 nan 0.000 0.520 289 Y N 3.701 124.035 120.300 0.056 0.000 2.544 289 Y HA 0.291 4.841 4.550 -0.001 0.000 0.330 289 Y C 0.124 176.059 175.900 0.059 0.000 1.136 289 Y CA -0.582 57.559 58.100 0.069 0.000 1.417 289 Y CB 0.384 38.986 38.460 0.236 0.000 1.229 289 Y HN 0.078 nan 8.280 nan 0.000 0.532 290 K N 6.555 126.744 120.400 -0.352 0.000 2.285 290 K HA 0.373 4.692 4.320 -0.000 0.000 0.286 290 K C -0.563 176.038 176.600 0.001 0.000 1.072 290 K CA -0.735 55.457 56.287 -0.157 0.000 0.913 290 K CB 0.729 33.081 32.500 -0.247 0.000 1.067 290 K HN 0.542 nan 8.250 nan 0.000 0.479 291 V N -0.010 120.012 119.914 0.180 0.000 3.003 291 V HA 0.127 4.246 4.120 -0.000 0.000 0.305 291 V C 0.554 176.718 176.094 0.117 0.000 1.078 291 V CA -0.741 61.710 62.300 0.251 0.000 1.083 291 V CB 0.951 32.948 31.823 0.289 0.000 1.039 291 V HN 0.747 nan 8.190 nan 0.000 0.481 292 H N 5.386 124.477 119.070 0.036 0.000 2.815 292 H HA 0.217 4.773 4.556 -0.000 0.000 0.350 292 H C -1.581 173.737 175.328 -0.016 0.000 1.080 292 H CA -1.006 55.044 56.048 0.004 0.000 1.433 292 H CB 1.939 31.696 29.762 -0.009 0.000 1.432 292 H HN 0.604 nan 8.280 nan 0.000 0.592 293 P HA -0.120 nan 4.420 nan 0.000 0.222 293 P C 0.476 177.800 177.300 0.039 0.000 1.147 293 P CA 0.602 63.632 63.100 -0.116 0.000 0.790 293 P CB 0.298 31.883 31.700 -0.192 0.000 0.780 294 S N 0.203 116.071 115.700 0.281 0.000 2.439 294 S HA 0.220 4.690 4.470 -0.000 0.000 0.282 294 S C 1.494 176.093 174.600 -0.001 0.000 1.170 294 S CA -0.132 58.138 58.200 0.117 0.000 1.054 294 S CB 0.166 63.376 63.200 0.017 0.000 0.956 294 S HN 0.217 nan 8.310 nan 0.000 0.490 295 T N 2.684 117.196 114.554 -0.070 0.000 2.746 295 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 295 T C 2.003 176.593 174.700 -0.184 0.000 1.039 295 T CA 1.737 63.713 62.100 -0.207 0.000 1.142 295 T CB -0.817 67.946 68.868 -0.174 0.000 0.866 295 T HN 0.543 nan 8.240 nan 0.000 0.444 296 S N 0.638 116.317 115.700 -0.034 0.000 2.370 296 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 296 S C 2.324 176.883 174.600 -0.068 0.000 1.033 296 S CA 1.137 59.360 58.200 0.039 0.000 1.011 296 S CB -0.519 62.673 63.200 -0.013 0.000 0.852 296 S HN 0.494 nan 8.310 nan 0.000 0.457 297 Q N 0.527 120.190 119.800 -0.228 0.000 2.172 297 Q HA 0.109 4.448 4.340 -0.000 0.000 0.200 297 Q C 2.454 178.319 176.000 -0.225 0.000 0.964 297 Q CA 1.225 56.820 55.803 -0.347 0.000 0.855 297 Q CB -0.790 27.511 28.738 -0.727 0.000 0.918 297 Q HN 0.642 nan 8.270 nan 0.000 0.444 298 A N 0.161 122.885 122.820 -0.159 0.000 1.877 298 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 298 A C 1.826 179.427 177.584 0.027 0.000 1.186 298 A CA 1.234 53.215 52.037 -0.092 0.000 0.620 298 A CB -0.796 18.154 19.000 -0.084 0.000 0.822 298 A HN 0.283 nan 8.150 nan 0.000 0.443 299 Y N 0.143 120.477 120.300 0.057 0.000 2.181 299 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 299 Y C 2.402 178.305 175.900 0.005 0.000 1.146 299 Y CA 1.576 59.720 58.100 0.074 0.000 1.164 299 Y CB -0.435 38.040 38.460 0.024 0.000 0.982 299 Y HN 0.390 nan 8.280 nan 0.000 0.515 300 K N 0.372 120.813 120.400 0.070 0.000 2.026 300 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 300 K C 1.942 178.481 176.600 -0.102 0.000 1.048 300 K CA 1.859 58.092 56.287 -0.091 0.000 0.929 300 K CB -0.162 32.213 32.500 -0.209 0.000 0.713 300 K HN 0.397 nan 8.250 nan 0.000 0.439 301 Q N -0.452 119.265 119.800 -0.139 0.000 2.030 301 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 301 Q C 2.053 177.910 176.000 -0.239 0.000 0.986 301 Q CA 1.994 57.666 55.803 -0.219 0.000 0.843 301 Q CB -0.201 28.333 28.738 -0.341 0.000 0.904 301 Q HN 0.278 nan 8.270 nan 0.000 0.420 302 F N 0.223 120.128 119.950 -0.075 0.000 2.269 302 F HA -0.073 4.454 4.527 -0.001 0.000 0.301 302 F C 2.254 178.042 175.800 -0.020 0.000 1.082 302 F CA 1.152 59.095 58.000 -0.095 0.000 1.360 302 F CB -0.875 38.064 39.000 -0.103 0.000 1.041 302 F HN 0.146 nan 8.300 nan 0.000 0.512 303 G N 0.656 109.542 108.800 0.144 0.000 2.446 303 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.217 303 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.217 303 G C 1.186 176.120 174.900 0.057 0.000 1.168 303 G CA 1.165 46.318 45.100 0.088 0.000 0.771 303 G HN 0.461 nan 8.290 nan 0.000 0.551 304 N N -0.324 118.392 118.700 0.027 0.000 2.251 304 N HA 0.215 4.954 4.740 -0.000 0.000 0.217 304 N C 0.579 176.123 175.510 0.057 0.000 1.124 304 N CA 0.120 53.194 53.050 0.039 0.000 0.843 304 N CB 0.414 38.926 38.487 0.041 0.000 1.024 304 N HN 0.205 nan 8.380 nan 0.000 0.501 305 S N -0.718 115.029 115.700 0.078 0.000 2.607 305 S HA 0.536 5.006 4.470 -0.000 0.000 0.272 305 S C -0.307 174.368 174.600 0.126 0.000 1.166 305 S CA -0.594 57.679 58.200 0.122 0.000 1.021 305 S CB 0.665 63.955 63.200 0.150 0.000 1.113 305 S HN 0.051 nan 8.310 nan 0.000 0.531 306 V N 0.878 120.880 119.914 0.147 0.000 2.864 306 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 306 V C -0.992 175.148 176.094 0.077 0.000 1.073 306 V CA -0.699 61.638 62.300 0.062 0.000 0.956 306 V CB 2.002 33.766 31.823 -0.097 0.000 1.023 306 V HN 0.615 nan 8.190 nan 0.000 0.435 307 V N 7.535 127.478 119.914 0.049 0.000 2.387 307 V HA 0.145 4.265 4.120 -0.000 0.000 0.260 307 V C 1.526 177.569 176.094 -0.085 0.000 1.054 307 V CA -0.178 62.140 62.300 0.029 0.000 0.967 307 V CB 0.630 32.489 31.823 0.059 0.000 1.036 307 V HN 0.787 nan 8.190 nan 0.000 0.481 308 I N 4.191 124.661 120.570 -0.168 0.000 2.145 308 I HA -0.262 3.907 4.170 -0.000 0.000 0.244 308 I C 2.098 178.079 176.117 -0.228 0.000 1.075 308 I CA 1.786 62.925 61.300 -0.268 0.000 1.332 308 I CB -1.186 36.601 38.000 -0.356 0.000 1.033 308 I HN 0.624 nan 8.210 nan 0.000 0.410 309 N N 0.873 119.472 118.700 -0.168 0.000 2.069 309 N HA -0.143 4.596 4.740 -0.000 0.000 0.191 309 N C 1.953 177.324 175.510 -0.232 0.000 1.031 309 N CA 1.208 54.131 53.050 -0.212 0.000 0.852 309 N CB -0.736 37.742 38.487 -0.014 0.000 1.018 309 N HN 0.192 nan 8.380 nan 0.000 0.423 310 V N 0.568 120.426 119.914 -0.093 0.000 2.295 310 V HA -0.178 3.941 4.120 -0.000 0.000 0.246 310 V C 2.147 178.099 176.094 -0.238 0.000 1.049 310 V CA 1.239 63.441 62.300 -0.163 0.000 1.024 310 V CB -0.567 31.126 31.823 -0.217 0.000 0.648 310 V HN 0.202 nan 8.190 nan 0.000 0.447 311 L N -0.396 120.689 121.223 -0.231 0.000 2.042 311 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 311 L C 2.539 179.358 176.870 -0.084 0.000 1.076 311 L CA 1.796 56.541 54.840 -0.158 0.000 0.749 311 L CB -0.986 40.857 42.059 -0.360 0.000 0.893 311 L HN 0.388 nan 8.230 nan 0.000 0.432 312 Q N -1.875 117.800 119.800 -0.209 0.000 2.030 312 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 312 Q C 2.265 178.183 176.000 -0.136 0.000 0.986 312 Q CA 2.019 57.691 55.803 -0.219 0.000 0.843 312 Q CB -0.340 28.161 28.738 -0.394 0.000 0.904 312 Q HN 0.438 nan 8.270 nan 0.000 0.420 313 Y N 0.450 120.735 120.300 -0.024 0.000 2.165 313 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 313 Y C 2.071 177.977 175.900 0.010 0.000 1.155 313 Y CA 0.902 58.993 58.100 -0.015 0.000 1.164 313 Y CB -0.419 38.005 38.460 -0.060 0.000 0.978 313 Y HN 0.126 nan 8.280 nan 0.000 0.513 314 I N -0.641 119.981 120.570 0.086 0.000 2.202 314 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 314 I C 2.599 178.733 176.117 0.029 0.000 1.091 314 I CA 1.120 62.437 61.300 0.028 0.000 1.368 314 I CB -0.711 37.252 38.000 -0.062 0.000 1.058 314 I HN 0.171 nan 8.210 nan 0.000 0.410 315 A N 0.284 123.146 122.820 0.071 0.000 1.908 315 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 315 A C 2.310 179.948 177.584 0.089 0.000 1.181 315 A CA 1.741 53.824 52.037 0.078 0.000 0.627 315 A CB -1.172 17.899 19.000 0.119 0.000 0.818 315 A HN 0.522 nan 8.150 nan 0.000 0.445 316 Y N 1.216 121.529 120.300 0.020 0.000 2.165 316 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 316 Y C 2.135 178.066 175.900 0.051 0.000 1.155 316 Y CA 2.306 60.426 58.100 0.034 0.000 1.164 316 Y CB -0.230 38.258 38.460 0.047 0.000 0.978 316 Y HN 0.362 nan 8.280 nan 0.000 0.513 317 N N 0.163 118.996 118.700 0.221 0.000 2.331 317 N HA -0.118 4.621 4.740 -0.000 0.000 0.180 317 N C 1.804 177.448 175.510 0.223 0.000 1.019 317 N CA 1.426 54.566 53.050 0.149 0.000 0.881 317 N CB -0.285 38.226 38.487 0.040 0.000 0.972 317 N HN 0.443 nan 8.380 nan 0.000 0.435 318 I N -0.083 120.611 120.570 0.206 0.000 2.202 318 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 318 I C 2.266 178.458 176.117 0.125 0.000 1.091 318 I CA 1.206 62.609 61.300 0.172 0.000 1.368 318 I CB -0.512 37.438 38.000 -0.083 0.000 1.058 318 I HN 0.163 nan 8.210 nan 0.000 0.410 319 G N -0.277 108.529 108.800 0.010 0.000 2.422 319 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 319 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 319 G C 1.746 176.602 174.900 -0.075 0.000 1.140 319 G CA 0.790 45.866 45.100 -0.040 0.000 0.775 319 G HN 0.325 nan 8.290 nan 0.000 0.545 320 S N 0.905 116.526 115.700 -0.132 0.000 2.359 320 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 320 S C 2.759 177.347 174.600 -0.020 0.000 1.035 320 S CA 1.538 59.668 58.200 -0.116 0.000 1.018 320 S CB -0.274 62.858 63.200 -0.114 0.000 0.876 320 S HN 0.385 nan 8.310 nan 0.000 0.448 321 S N 1.548 117.251 115.700 0.005 0.000 2.368 321 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 321 S C 1.819 176.411 174.600 -0.013 0.000 1.029 321 S CA 0.812 58.997 58.200 -0.025 0.000 0.988 321 S CB -0.408 62.721 63.200 -0.118 0.000 0.838 321 S HN 0.349 nan 8.310 nan 0.000 0.462 322 L N 1.696 122.932 121.223 0.021 0.000 2.131 322 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 322 L C 1.728 178.608 176.870 0.017 0.000 1.092 322 L CA 0.857 55.717 54.840 0.034 0.000 0.759 322 L CB -0.547 41.561 42.059 0.081 0.000 0.903 322 L HN 0.279 nan 8.230 nan 0.000 0.435 323 N N -0.413 118.301 118.700 0.023 0.000 2.467 323 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 323 N C 0.239 175.784 175.510 0.058 0.000 1.106 323 N CA 0.326 53.388 53.050 0.020 0.000 0.892 323 N CB 0.067 38.556 38.487 0.004 0.000 0.969 323 N HN 0.104 nan 8.380 nan 0.000 0.454 324 F N 2.422 122.328 119.950 -0.074 0.000 2.462 324 F HA 0.221 4.747 4.527 -0.000 0.000 0.354 324 F C -0.101 175.650 175.800 -0.083 0.000 1.192 324 F CA -0.621 57.336 58.000 -0.071 0.000 1.173 324 F CB -0.007 38.950 39.000 -0.071 0.000 1.402 324 F HN -0.291 nan 8.300 nan 0.000 0.595 325 K N 7.127 127.255 120.400 -0.453 0.000 2.842 325 K HA 0.269 4.589 4.320 -0.000 0.000 0.176 325 K C -2.340 173.939 176.600 -0.536 0.000 1.080 325 K CA -1.479 54.534 56.287 -0.456 0.000 0.954 325 K CB 0.512 32.842 32.500 -0.284 0.000 1.203 325 K HN 0.396 nan 8.250 nan 0.000 0.611 326 P HA 0.060 nan 4.420 nan 0.000 0.274 326 P C -0.396 176.722 177.300 -0.305 0.000 1.246 326 P CA -0.211 62.629 63.100 -0.433 0.000 0.795 326 P CB 0.669 32.108 31.700 -0.435 0.000 1.006 327 Y N 0.000 120.216 120.300 -0.141 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.045 58.100 -0.092 0.000 1.940 327 Y CB 0.000 38.422 38.460 -0.064 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758