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 3pfd_1_A DATA FIRST_RESID 18 DATA SEQUENCE EHIALREAIR ALAEKEIAPY AAEVDEKARF PEEALAALNS SGFSAIHVPE DATA SEQUENCE EYGGQGADSV ATCIVIEEVA RVDCSASLIP AVNKLGTMGL ILRGSEELKK DATA SEQUENCE QVLPAVASGE AMASYALSER EAGSDAASMR TRAVADGDDW ILNGSKCWIT DATA SEQUENCE NGGKSTWYTV MAVTDPDKGA NGISAFMVHK DDEGFTVGPK ERKLGIKGSP DATA SEQUENCE TTELYFENCR IPGDRIIGEP GTGFKTALAT LDHTRPTIGA QAVGIAQGAL DATA SEQUENCE DAAIAYTKER KQFGRPVSDN QGVQFMLADM AMKIEAARLM VYSAAARAER DATA SEQUENCE GXXXXGFISA ASKCFASDVA MEVTTDAVQL FGGYGYTQDF PVERMMRDAK DATA SEQUENCE ITQIYEGTNQ IQRVVMSRAL LR 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.642 176.600 0.070 0.000 1.382 18 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 18 E CB 0.000 29.622 29.700 -0.129 0.000 0.812 19 H N 0.065 119.131 119.070 -0.007 0.000 2.436 19 H HA 0.196 4.752 4.556 0.001 0.000 0.294 19 H C 2.305 177.630 175.328 -0.006 0.000 1.048 19 H CA 1.071 57.107 56.048 -0.020 0.000 1.353 19 H CB 0.271 29.995 29.762 -0.064 0.000 1.414 19 H HN 0.392 nan 8.280 nan 0.000 0.536 20 I N 1.252 121.895 120.570 0.122 0.000 2.118 20 I HA -0.312 3.858 4.170 0.001 0.000 0.241 20 I C 2.715 178.872 176.117 0.066 0.000 1.070 20 I CA 1.371 62.717 61.300 0.075 0.000 1.327 20 I CB -0.451 37.580 38.000 0.052 0.000 1.034 20 I HN 0.269 nan 8.210 nan 0.000 0.405 21 A N 0.144 123.005 122.820 0.068 0.000 1.883 21 A HA -0.237 4.084 4.320 0.001 0.000 0.217 21 A C 2.330 179.968 177.584 0.090 0.000 1.186 21 A CA 2.069 54.147 52.037 0.069 0.000 0.624 21 A CB -1.142 17.896 19.000 0.063 0.000 0.822 21 A HN 0.425 nan 8.150 nan 0.000 0.444 22 L N -0.305 120.989 121.223 0.118 0.000 2.012 22 L HA -0.196 4.144 4.340 0.001 0.000 0.210 22 L C 2.547 179.456 176.870 0.066 0.000 1.073 22 L CA 2.566 57.494 54.840 0.146 0.000 0.748 22 L CB -0.463 41.693 42.059 0.162 0.000 0.891 22 L HN 0.465 nan 8.230 nan 0.000 0.431 23 R N -0.480 120.042 120.500 0.035 0.000 2.091 23 R HA -0.211 4.129 4.340 0.001 0.000 0.238 23 R C 2.205 178.495 176.300 -0.017 0.000 1.136 23 R CA 2.042 58.138 56.100 -0.006 0.000 0.959 23 R CB -0.271 30.038 30.300 0.015 0.000 0.856 23 R HN 0.551 nan 8.270 nan 0.000 0.437 24 E N -0.263 119.945 120.200 0.012 0.000 2.058 24 E HA -0.210 4.140 4.350 0.001 0.000 0.194 24 E C 1.943 178.541 176.600 -0.004 0.000 0.997 24 E CA 1.392 57.798 56.400 0.009 0.000 0.801 24 E CB -0.128 29.588 29.700 0.027 0.000 0.746 24 E HN 0.468 nan 8.360 nan 0.000 0.450 25 A N 1.061 123.892 122.820 0.018 0.000 1.858 25 A HA -0.183 4.137 4.320 0.001 0.000 0.216 25 A C 2.217 179.710 177.584 -0.151 0.000 1.190 25 A CA 1.252 53.308 52.037 0.032 0.000 0.617 25 A CB -0.543 18.581 19.000 0.206 0.000 0.827 25 A HN 0.256 nan 8.150 nan 0.000 0.443 26 I N -0.334 120.029 120.570 -0.346 0.000 2.226 26 I HA -0.182 3.989 4.170 0.001 0.000 0.245 26 I C 2.379 178.327 176.117 -0.283 0.000 1.100 26 I CA 1.779 62.721 61.300 -0.596 0.000 1.374 26 I CB -0.427 37.160 38.000 -0.687 0.000 1.057 26 I HN 0.396 nan 8.210 nan 0.000 0.413 27 R N 0.466 120.872 120.500 -0.157 0.000 2.080 27 R HA -0.188 4.152 4.340 0.001 0.000 0.236 27 R C 2.309 178.569 176.300 -0.066 0.000 1.137 27 R CA 1.763 57.810 56.100 -0.087 0.000 0.943 27 R CB -0.555 29.718 30.300 -0.045 0.000 0.846 27 R HN 0.459 nan 8.270 nan 0.000 0.431 28 A N 1.131 123.920 122.820 -0.052 0.000 1.883 28 A HA -0.204 4.116 4.320 0.001 0.000 0.217 28 A C 2.071 179.640 177.584 -0.026 0.000 1.186 28 A CA 1.566 53.588 52.037 -0.024 0.000 0.624 28 A CB -0.800 18.198 19.000 -0.003 0.000 0.822 28 A HN 0.417 nan 8.150 nan 0.000 0.444 29 L N -0.186 121.006 121.223 -0.052 0.000 1.990 29 L HA -0.154 4.186 4.340 0.001 0.000 0.213 29 L C 2.706 179.554 176.870 -0.037 0.000 1.072 29 L CA 2.541 57.357 54.840 -0.040 0.000 0.755 29 L CB -0.895 41.106 42.059 -0.096 0.000 0.889 29 L HN 0.365 nan 8.230 nan 0.000 0.432 30 A N -0.918 121.858 122.820 -0.073 0.000 1.877 30 A HA -0.176 4.144 4.320 0.001 0.000 0.216 30 A C 2.111 179.682 177.584 -0.020 0.000 1.186 30 A CA 1.667 53.675 52.037 -0.049 0.000 0.620 30 A CB -0.629 18.330 19.000 -0.069 0.000 0.822 30 A HN 0.577 nan 8.150 nan 0.000 0.443 31 E N -0.138 120.048 120.200 -0.023 0.000 2.051 31 E HA -0.192 4.158 4.350 0.001 0.000 0.192 31 E C 2.393 178.989 176.600 -0.007 0.000 0.991 31 E CA 2.043 58.435 56.400 -0.013 0.000 0.799 31 E CB -0.524 29.170 29.700 -0.011 0.000 0.748 31 E HN 0.707 nan 8.360 nan 0.000 0.449 32 K N 1.432 121.834 120.400 0.003 0.000 2.076 32 K HA -0.046 4.274 4.320 0.001 0.000 0.204 32 K C 1.863 178.488 176.600 0.042 0.000 1.051 32 K CA 1.191 57.486 56.287 0.015 0.000 0.949 32 K CB -0.192 32.321 32.500 0.022 0.000 0.726 32 K HN 0.010 nan 8.250 nan 0.000 0.443 33 E N -0.983 119.255 120.200 0.064 0.000 2.447 33 E HA 0.269 4.619 4.350 0.001 0.000 0.204 33 E C 1.781 178.491 176.600 0.183 0.000 0.977 33 E CA 0.377 56.853 56.400 0.126 0.000 0.950 33 E CB 0.524 30.279 29.700 0.090 0.000 0.975 33 E HN 0.610 nan 8.360 nan 0.000 0.496 34 I N 0.470 121.107 120.570 0.112 0.000 3.132 34 I HA 0.074 4.244 4.170 0.001 0.000 0.255 34 I C 2.370 178.546 176.117 0.099 0.000 1.118 34 I CA 0.613 61.982 61.300 0.114 0.000 1.463 34 I CB -0.295 37.724 38.000 0.032 0.000 1.356 34 I HN -0.093 nan 8.210 nan 0.000 0.463 35 A N 2.025 124.859 122.820 0.024 0.000 1.927 35 A HA -0.166 4.155 4.320 0.001 0.000 0.220 35 A C -0.118 177.419 177.584 -0.078 0.000 1.185 35 A CA 2.119 54.144 52.037 -0.019 0.000 0.639 35 A CB -2.103 16.881 19.000 -0.027 0.000 0.820 35 A HN 0.309 nan 8.150 nan 0.000 0.451 36 P HA -0.099 nan 4.420 nan 0.000 0.222 36 P C 0.406 177.407 177.300 -0.498 0.000 1.147 36 P CA 0.978 63.855 63.100 -0.371 0.000 0.790 36 P CB -0.136 31.237 31.700 -0.546 0.000 0.780 37 Y N -1.399 118.882 120.300 -0.032 0.000 2.478 37 Y HA 0.354 4.905 4.550 0.000 0.000 0.261 37 Y C 2.390 178.264 175.900 -0.044 0.000 1.127 37 Y CA 0.137 58.216 58.100 -0.035 0.000 1.288 37 Y CB -1.057 37.383 38.460 -0.034 0.000 1.084 37 Y HN -0.117 nan 8.280 nan 0.000 0.530 38 A N 0.739 123.589 122.820 0.049 0.000 1.908 38 A HA -0.188 4.132 4.320 0.001 0.000 0.218 38 A C 2.442 180.022 177.584 -0.008 0.000 1.181 38 A CA 2.035 54.079 52.037 0.011 0.000 0.627 38 A CB -1.029 17.963 19.000 -0.013 0.000 0.818 38 A HN 0.399 nan 8.150 nan 0.000 0.445 39 A N -0.513 122.292 122.820 -0.025 0.000 1.855 39 A HA -0.176 4.144 4.320 0.001 0.000 0.215 39 A C 2.044 179.619 177.584 -0.014 0.000 1.191 39 A CA 1.806 53.822 52.037 -0.035 0.000 0.613 39 A CB -0.608 18.357 19.000 -0.059 0.000 0.829 39 A HN 0.652 nan 8.150 nan 0.000 0.442 40 E N -0.292 119.912 120.200 0.007 0.000 2.110 40 E HA -0.139 4.211 4.350 0.001 0.000 0.193 40 E C 1.849 178.469 176.600 0.033 0.000 0.988 40 E CA 1.357 57.775 56.400 0.030 0.000 0.804 40 E CB -0.137 29.607 29.700 0.072 0.000 0.745 40 E HN 0.303 nan 8.360 nan 0.000 0.458 41 V N 1.122 121.057 119.914 0.035 0.000 2.343 41 V HA -0.270 3.850 4.120 0.001 0.000 0.247 41 V C 2.060 178.155 176.094 0.002 0.000 1.051 41 V CA 2.307 64.614 62.300 0.012 0.000 1.036 41 V CB -0.565 31.250 31.823 -0.013 0.000 0.654 41 V HN 0.428 nan 8.190 nan 0.000 0.451 42 D N 0.031 120.427 120.400 -0.006 0.000 2.103 42 D HA -0.123 4.517 4.640 0.001 0.000 0.199 42 D C 2.188 178.483 176.300 -0.009 0.000 0.978 42 D CA 1.517 55.510 54.000 -0.013 0.000 0.829 42 D CB -0.051 40.733 40.800 -0.027 0.000 0.981 42 D HN 0.435 nan 8.370 nan 0.000 0.464 43 E N 0.707 120.902 120.200 -0.009 0.000 2.106 43 E HA -0.106 4.244 4.350 0.001 0.000 0.192 43 E C 1.918 178.519 176.600 0.002 0.000 0.984 43 E CA 1.073 57.468 56.400 -0.009 0.000 0.806 43 E CB -0.659 29.033 29.700 -0.013 0.000 0.750 43 E HN 0.154 nan 8.360 nan 0.000 0.458 44 K N -1.124 119.282 120.400 0.011 0.000 2.404 44 K HA 0.457 4.777 4.320 0.001 0.000 0.194 44 K C 0.854 177.468 176.600 0.024 0.000 1.023 44 K CA 0.516 56.814 56.287 0.018 0.000 1.094 44 K CB 0.403 32.919 32.500 0.026 0.000 0.841 44 K HN 0.593 nan 8.250 nan 0.000 0.523 45 A N 2.524 125.357 122.820 0.022 0.000 2.511 45 A HA -0.256 4.064 4.320 0.001 0.000 0.297 45 A C 0.060 177.674 177.584 0.050 0.000 1.476 45 A CA 1.300 53.355 52.037 0.031 0.000 0.757 45 A CB -1.659 17.359 19.000 0.030 0.000 1.072 45 A HN 0.549 nan 8.150 nan 0.000 0.413 46 R N -1.466 119.066 120.500 0.052 0.000 2.854 46 R HA 0.811 5.151 4.340 0.001 0.000 0.271 46 R C -0.316 176.047 176.300 0.104 0.000 0.994 46 R CA -0.968 55.183 56.100 0.085 0.000 0.945 46 R CB 0.425 30.768 30.300 0.072 0.000 1.194 46 R HN 0.689 nan 8.270 nan 0.000 0.476 47 F N 3.472 123.428 119.950 0.011 0.000 2.607 47 F HA 0.199 4.726 4.527 0.000 0.000 0.374 47 F C -1.662 174.138 175.800 -0.001 0.000 1.104 47 F CA -1.833 56.173 58.000 0.010 0.000 1.296 47 F CB 0.701 39.705 39.000 0.007 0.000 1.085 47 F HN 0.525 nan 8.300 nan 0.000 0.584 48 P HA -0.001 nan 4.420 nan 0.000 0.241 48 P C -0.004 177.043 177.300 -0.422 0.000 1.760 48 P CA 0.222 63.030 63.100 -0.488 0.000 1.081 48 P CB 0.603 32.038 31.700 -0.443 0.000 1.975 49 E N 2.427 122.559 120.200 -0.115 0.000 2.106 49 E HA -0.205 4.145 4.350 0.001 0.000 0.192 49 E C 1.298 177.866 176.600 -0.054 0.000 0.984 49 E CA 1.637 58.087 56.400 0.083 0.000 0.806 49 E CB -0.226 29.553 29.700 0.132 0.000 0.750 49 E HN 0.224 nan 8.360 nan 0.000 0.458 50 E N 0.273 120.346 120.200 -0.212 0.000 2.077 50 E HA -0.092 4.259 4.350 0.001 0.000 0.193 50 E C 1.980 178.505 176.600 -0.124 0.000 0.989 50 E CA 1.460 57.692 56.400 -0.280 0.000 0.800 50 E CB -0.536 28.713 29.700 -0.751 0.000 0.746 50 E HN 0.378 nan 8.360 nan 0.000 0.452 51 A N 0.716 123.470 122.820 -0.109 0.000 1.902 51 A HA -0.153 4.167 4.320 0.001 0.000 0.217 51 A C 2.169 179.743 177.584 -0.018 0.000 1.181 51 A CA 1.305 53.312 52.037 -0.051 0.000 0.623 51 A CB -0.679 18.272 19.000 -0.082 0.000 0.818 51 A HN 0.264 nan 8.150 nan 0.000 0.443 52 L N -0.141 121.073 121.223 -0.015 0.000 1.989 52 L HA -0.102 4.239 4.340 0.001 0.000 0.211 52 L C 2.707 179.623 176.870 0.077 0.000 1.071 52 L CA 2.364 57.256 54.840 0.085 0.000 0.749 52 L CB -0.839 41.374 42.059 0.257 0.000 0.890 52 L HN 0.344 nan 8.230 nan 0.000 0.431 53 A N -0.540 122.310 122.820 0.050 0.000 1.908 53 A HA -0.146 4.175 4.320 0.001 0.000 0.218 53 A C 2.439 180.052 177.584 0.048 0.000 1.181 53 A CA 2.081 54.142 52.037 0.041 0.000 0.627 53 A CB -1.256 17.753 19.000 0.015 0.000 0.818 53 A HN 0.609 nan 8.150 nan 0.000 0.445 54 A N -0.438 122.409 122.820 0.045 0.000 1.898 54 A HA 0.012 4.333 4.320 0.001 0.000 0.216 54 A C 2.178 179.826 177.584 0.106 0.000 1.181 54 A CA 1.456 53.534 52.037 0.068 0.000 0.620 54 A CB -0.582 18.454 19.000 0.060 0.000 0.819 54 A HN 0.464 nan 8.150 nan 0.000 0.442 55 L N -0.286 121.001 121.223 0.107 0.000 2.056 55 L HA -0.187 4.154 4.340 0.001 0.000 0.207 55 L C 2.330 179.281 176.870 0.135 0.000 1.078 55 L CA 1.192 56.126 54.840 0.156 0.000 0.749 55 L CB -0.626 41.509 42.059 0.127 0.000 0.901 55 L HN 0.327 nan 8.230 nan 0.000 0.433 56 N N -0.240 118.517 118.700 0.095 0.000 2.120 56 N HA -0.155 4.585 4.740 0.001 0.000 0.188 56 N C 2.110 177.651 175.510 0.051 0.000 1.024 56 N CA 1.801 54.892 53.050 0.069 0.000 0.852 56 N CB -0.337 38.188 38.487 0.064 0.000 1.003 56 N HN 0.373 nan 8.380 nan 0.000 0.424 57 S N -0.300 115.434 115.700 0.056 0.000 2.446 57 S HA -0.010 4.460 4.470 0.001 0.000 0.225 57 S C 1.894 176.517 174.600 0.038 0.000 1.016 57 S CA 0.910 59.135 58.200 0.041 0.000 0.943 57 S CB -0.375 62.850 63.200 0.042 0.000 0.786 57 S HN 0.350 nan 8.310 nan 0.000 0.508 58 S N 0.675 116.421 115.700 0.076 0.000 2.522 58 S HA 0.379 4.850 4.470 0.001 0.000 0.227 58 S C 1.665 176.201 174.600 -0.106 0.000 0.986 58 S CA 0.461 58.706 58.200 0.073 0.000 0.929 58 S CB -0.820 62.557 63.200 0.296 0.000 0.769 58 S HN 1.498 nan 8.310 nan 0.000 0.529 59 G N 0.468 109.222 108.800 -0.077 0.000 2.147 59 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 59 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 59 G C 0.103 174.852 174.900 -0.253 0.000 1.005 59 G CA 0.300 45.300 45.100 -0.166 0.000 0.713 59 G HN 0.541 nan 8.290 nan 0.000 0.515 60 F N 1.431 121.394 119.950 0.022 0.000 2.765 60 F HA 0.189 4.717 4.527 0.001 0.000 0.302 60 F C 2.403 178.224 175.800 0.034 0.000 1.111 60 F CA 0.988 59.002 58.000 0.025 0.000 1.359 60 F CB 0.422 39.434 39.000 0.021 0.000 1.097 60 F HN 0.333 nan 8.300 nan 0.000 0.577 61 S N -0.131 115.666 115.700 0.161 0.000 2.436 61 S HA 0.247 4.718 4.470 0.001 0.000 0.228 61 S C 1.209 175.888 174.600 0.133 0.000 1.014 61 S CA 0.508 58.789 58.200 0.135 0.000 0.950 61 S CB 0.008 63.271 63.200 0.105 0.000 0.784 61 S HN 0.116 nan 8.310 nan 0.000 0.504 62 A N 1.043 123.925 122.820 0.105 0.000 3.474 62 A HA 0.537 4.858 4.320 0.001 0.000 0.251 62 A C 0.626 178.215 177.584 0.009 0.000 1.062 62 A CA -0.453 51.655 52.037 0.118 0.000 0.945 62 A CB -0.608 18.417 19.000 0.043 0.000 1.296 62 A HN 0.592 nan 8.150 nan 0.000 0.592 63 I N -1.538 119.094 120.570 0.103 0.000 3.001 63 I HA -0.097 4.074 4.170 0.001 0.000 0.268 63 I C 1.813 177.945 176.117 0.025 0.000 1.267 63 I CA 1.291 62.609 61.300 0.031 0.000 1.472 63 I CB -0.425 37.614 38.000 0.065 0.000 1.089 63 I HN 0.654 nan 8.210 nan 0.000 0.468 64 H N 1.259 120.335 119.070 0.010 0.000 2.547 64 H HA 0.196 4.753 4.556 0.001 0.000 0.272 64 H C 0.718 176.051 175.328 0.007 0.000 0.989 64 H CA 0.106 56.157 56.048 0.005 0.000 1.214 64 H CB -1.220 28.539 29.762 -0.004 0.000 1.389 64 H HN 0.298 nan 8.280 nan 0.000 0.577 65 V N 4.424 123.989 119.914 -0.581 0.000 2.599 65 V HA 0.052 4.173 4.120 0.001 0.000 0.300 65 V C -1.880 174.165 176.094 -0.081 0.000 1.034 65 V CA -1.065 61.020 62.300 -0.358 0.000 1.115 65 V CB 0.818 32.457 31.823 -0.306 0.000 0.934 65 V HN 0.255 nan 8.190 nan 0.000 0.485 66 P HA 0.059 nan 4.420 nan 0.000 0.268 66 P C 0.864 178.171 177.300 0.012 0.000 1.208 66 P CA 0.005 63.138 63.100 0.055 0.000 0.777 66 P CB 0.587 32.359 31.700 0.121 0.000 0.875 67 E N 1.146 121.317 120.200 -0.049 0.000 2.171 67 E HA -0.281 4.070 4.350 0.001 0.000 0.197 67 E C 1.629 178.136 176.600 -0.154 0.000 0.997 67 E CA 1.065 57.417 56.400 -0.080 0.000 0.810 67 E CB -0.045 29.611 29.700 -0.073 0.000 0.738 67 E HN 0.621 nan 8.360 nan 0.000 0.467 68 E N 0.086 120.112 120.200 -0.290 0.000 2.171 68 E HA -0.214 4.136 4.350 0.001 0.000 0.197 68 E C 0.586 176.817 176.600 -0.615 0.000 0.997 68 E CA 1.094 57.175 56.400 -0.531 0.000 0.810 68 E CB 0.011 29.224 29.700 -0.811 0.000 0.738 68 E HN 0.384 nan 8.360 nan 0.000 0.467 69 Y N -0.944 119.323 120.300 -0.056 0.000 2.571 69 Y HA 0.362 4.912 4.550 0.001 0.000 0.275 69 Y C 1.261 177.129 175.900 -0.054 0.000 1.179 69 Y CA 0.160 58.226 58.100 -0.057 0.000 1.242 69 Y CB 0.831 39.247 38.460 -0.073 0.000 1.126 69 Y HN 0.157 nan 8.280 nan 0.000 0.524 70 G N -0.144 108.658 108.800 0.004 0.000 2.148 70 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 70 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 70 G C 0.682 175.575 174.900 -0.012 0.000 0.981 70 G CA -0.030 45.067 45.100 -0.005 0.000 0.670 70 G HN 0.771 nan 8.290 nan 0.000 0.528 71 G N -1.500 107.295 108.800 -0.009 0.000 2.547 71 G HA2 0.500 4.460 3.960 0.001 0.000 0.291 71 G HA3 0.500 4.460 3.960 0.001 0.000 0.291 71 G C 0.835 175.703 174.900 -0.052 0.000 1.211 71 G CA 0.151 45.227 45.100 -0.040 0.000 0.950 71 G HN 0.120 nan 8.290 nan 0.000 0.504 72 Q N -0.085 119.675 119.800 -0.066 0.000 2.291 72 Q HA 0.017 4.358 4.340 0.001 0.000 0.205 72 Q C 1.930 177.908 176.000 -0.037 0.000 0.970 72 Q CA 0.988 56.755 55.803 -0.060 0.000 0.876 72 Q CB -0.224 28.469 28.738 -0.075 0.000 0.935 72 Q HN 1.186 nan 8.270 nan 0.000 0.455 73 G N 1.065 109.847 108.800 -0.031 0.000 2.273 73 G HA2 -0.262 3.699 3.960 0.001 0.000 0.280 73 G HA3 -0.262 3.699 3.960 0.001 0.000 0.280 73 G C 0.258 175.166 174.900 0.013 0.000 1.047 73 G CA 0.375 45.469 45.100 -0.010 0.000 0.869 73 G HN 0.592 nan 8.290 nan 0.000 0.502 74 A N -0.176 122.659 122.820 0.026 0.000 2.351 74 A HA 0.598 4.918 4.320 0.001 0.000 0.257 74 A C 0.689 178.311 177.584 0.063 0.000 1.087 74 A CA 0.384 52.450 52.037 0.049 0.000 0.798 74 A CB 0.338 19.371 19.000 0.054 0.000 1.033 74 A HN 1.127 nan 8.150 nan 0.000 0.488 75 D N 0.065 120.511 120.400 0.076 0.000 2.360 75 D HA 0.245 4.885 4.640 0.001 0.000 0.242 75 D C 1.232 177.557 176.300 0.043 0.000 1.184 75 D CA 0.185 54.228 54.000 0.073 0.000 0.930 75 D CB 0.578 41.441 40.800 0.107 0.000 1.161 75 D HN 0.397 nan 8.370 nan 0.000 0.447 76 S N 0.205 115.929 115.700 0.040 0.000 2.399 76 S HA -0.180 4.291 4.470 0.001 0.000 0.231 76 S C 1.853 176.431 174.600 -0.037 0.000 1.022 76 S CA 0.900 59.112 58.200 0.021 0.000 0.983 76 S CB -0.768 62.459 63.200 0.044 0.000 0.803 76 S HN 0.419 nan 8.310 nan 0.000 0.480 77 V N 2.550 122.416 119.914 -0.080 0.000 2.358 77 V HA -0.085 4.035 4.120 0.001 0.000 0.246 77 V C 3.145 178.981 176.094 -0.431 0.000 1.047 77 V CA 1.568 63.713 62.300 -0.257 0.000 1.035 77 V CB -1.529 30.132 31.823 -0.271 0.000 0.658 77 V HN 0.658 nan 8.190 nan 0.000 0.452 78 A N -0.042 122.524 122.820 -0.423 0.000 1.902 78 A HA -0.234 4.086 4.320 0.001 0.000 0.217 78 A C 2.402 179.897 177.584 -0.148 0.000 1.181 78 A CA 2.543 54.351 52.037 -0.381 0.000 0.623 78 A CB -1.002 17.904 19.000 -0.158 0.000 0.818 78 A HN 0.507 nan 8.150 nan 0.000 0.443 79 T N -0.739 113.776 114.554 -0.064 0.000 2.746 79 T HA -0.201 4.149 4.350 0.001 0.000 0.267 79 T C 1.907 176.592 174.700 -0.025 0.000 1.039 79 T CA 1.567 63.665 62.100 -0.003 0.000 1.142 79 T CB -0.741 68.139 68.868 0.021 0.000 0.866 79 T HN 0.575 nan 8.240 nan 0.000 0.444 80 C N 0.908 120.180 119.300 -0.047 0.000 2.413 80 C HA -0.018 4.443 4.460 0.001 0.000 0.276 80 C C 2.676 177.674 174.990 0.012 0.000 1.248 80 C CA 0.272 59.292 59.018 0.003 0.000 1.742 80 C CB -1.291 26.491 27.740 0.071 0.000 2.017 80 C HN 0.547 nan 8.230 nan 0.000 0.481 81 I N 0.210 120.728 120.570 -0.086 0.000 2.226 81 I HA -0.183 3.988 4.170 0.001 0.000 0.245 81 I C 2.432 178.523 176.117 -0.043 0.000 1.100 81 I CA 1.341 62.599 61.300 -0.069 0.000 1.374 81 I CB -0.552 37.326 38.000 -0.203 0.000 1.057 81 I HN 0.153 nan 8.210 nan 0.000 0.413 82 V N 1.205 121.094 119.914 -0.041 0.000 2.287 82 V HA -0.298 3.823 4.120 0.001 0.000 0.248 82 V C 2.332 178.410 176.094 -0.027 0.000 1.053 82 V CA 2.051 64.330 62.300 -0.034 0.000 1.027 82 V CB -0.414 31.446 31.823 0.062 0.000 0.646 82 V HN 0.320 nan 8.190 nan 0.000 0.447 83 I N -0.147 120.421 120.570 -0.003 0.000 2.179 83 I HA -0.273 3.897 4.170 0.001 0.000 0.242 83 I C 2.605 178.722 176.117 0.000 0.000 1.088 83 I CA 2.010 63.310 61.300 -0.001 0.000 1.357 83 I CB -0.385 37.613 38.000 -0.004 0.000 1.051 83 I HN 0.426 nan 8.210 nan 0.000 0.409 84 E N 0.932 121.141 120.200 0.015 0.000 2.038 84 E HA -0.267 4.083 4.350 0.001 0.000 0.195 84 E C 2.060 178.662 176.600 0.002 0.000 1.000 84 E CA 1.423 57.837 56.400 0.024 0.000 0.803 84 E CB 0.067 29.808 29.700 0.069 0.000 0.750 84 E HN 0.376 nan 8.360 nan 0.000 0.448 85 E N 0.130 120.321 120.200 -0.016 0.000 2.106 85 E HA -0.121 4.229 4.350 0.001 0.000 0.192 85 E C 2.298 178.868 176.600 -0.049 0.000 0.984 85 E CA 0.804 57.181 56.400 -0.038 0.000 0.806 85 E CB -0.061 29.597 29.700 -0.071 0.000 0.750 85 E HN 0.220 nan 8.360 nan 0.000 0.458 86 V N 1.676 121.557 119.914 -0.055 0.000 2.295 86 V HA -0.231 3.889 4.120 0.001 0.000 0.246 86 V C 2.478 178.556 176.094 -0.027 0.000 1.049 86 V CA 1.803 64.076 62.300 -0.045 0.000 1.024 86 V CB -0.906 30.892 31.823 -0.041 0.000 0.648 86 V HN 0.234 nan 8.190 nan 0.000 0.447 87 A N -0.164 122.646 122.820 -0.016 0.000 2.024 87 A HA -0.270 4.050 4.320 0.001 0.000 0.220 87 A C 2.379 179.955 177.584 -0.012 0.000 1.164 87 A CA 1.949 53.980 52.037 -0.009 0.000 0.643 87 A CB -0.676 18.325 19.000 0.001 0.000 0.806 87 A HN 0.491 nan 8.150 nan 0.000 0.451 88 R N -0.329 120.163 120.500 -0.013 0.000 2.193 88 R HA -0.108 4.232 4.340 0.001 0.000 0.229 88 R C 1.645 177.938 176.300 -0.012 0.000 1.110 88 R CA 1.856 57.950 56.100 -0.010 0.000 0.988 88 R CB -0.133 30.163 30.300 -0.007 0.000 0.871 88 R HN 0.607 nan 8.270 nan 0.000 0.458 89 V N -4.445 115.459 119.914 -0.016 0.000 3.539 89 V HA 0.285 4.405 4.120 0.001 0.000 0.262 89 V C -0.367 175.716 176.094 -0.019 0.000 1.381 89 V CA 0.022 62.313 62.300 -0.016 0.000 1.060 89 V CB 0.996 32.810 31.823 -0.015 0.000 0.842 89 V HN 0.031 nan 8.190 nan 0.000 0.445 90 D N -0.924 119.463 120.400 -0.021 0.000 2.452 90 D HA 0.258 4.898 4.640 0.001 0.000 0.226 90 D C 0.363 176.649 176.300 -0.024 0.000 1.366 90 D CA -0.003 53.983 54.000 -0.024 0.000 0.986 90 D CB 1.351 42.137 40.800 -0.024 0.000 1.420 90 D HN 0.079 nan 8.370 nan 0.000 0.583 91 C N 2.405 121.693 119.300 -0.020 0.000 2.446 91 C HA -0.072 4.388 4.460 0.001 0.000 0.277 91 C C 2.500 177.491 174.990 0.001 0.000 1.275 91 C CA 1.411 60.426 59.018 -0.004 0.000 1.727 91 C CB -0.826 26.912 27.740 -0.003 0.000 2.010 91 C HN 0.705 nan 8.230 nan 0.000 0.486 92 S N 0.694 116.384 115.700 -0.017 0.000 2.383 92 S HA -0.125 4.345 4.470 0.001 0.000 0.229 92 S C 2.122 176.681 174.600 -0.069 0.000 1.030 92 S CA 1.436 59.620 58.200 -0.028 0.000 1.002 92 S CB -0.484 62.685 63.200 -0.052 0.000 0.829 92 S HN 0.822 nan 8.310 nan 0.000 0.467 93 A N 1.598 124.365 122.820 -0.089 0.000 1.969 93 A HA -0.084 4.236 4.320 0.001 0.000 0.218 93 A C 2.319 179.872 177.584 -0.051 0.000 1.169 93 A CA 1.835 53.806 52.037 -0.110 0.000 0.635 93 A CB -0.841 18.107 19.000 -0.087 0.000 0.810 93 A HN 0.621 nan 8.150 nan 0.000 0.445 94 S N -0.156 115.530 115.700 -0.023 0.000 2.447 94 S HA -0.018 4.452 4.470 0.001 0.000 0.233 94 S C 1.706 176.311 174.600 0.009 0.000 1.006 94 S CA 1.131 59.329 58.200 -0.004 0.000 0.957 94 S CB -0.649 62.553 63.200 0.002 0.000 0.773 94 S HN 0.442 nan 8.310 nan 0.000 0.507 95 L N 0.616 121.851 121.223 0.020 0.000 2.362 95 L HA 0.025 4.365 4.340 0.001 0.000 0.219 95 L C 2.285 179.180 176.870 0.043 0.000 1.134 95 L CA 0.664 55.524 54.840 0.035 0.000 0.807 95 L CB -0.615 41.491 42.059 0.079 0.000 0.927 95 L HN 0.348 nan 8.230 nan 0.000 0.447 96 I N 0.511 121.107 120.570 0.043 0.000 2.058 96 I HA -0.210 3.960 4.170 0.001 0.000 0.235 96 I C -0.200 175.958 176.117 0.069 0.000 1.053 96 I CA 1.573 62.920 61.300 0.079 0.000 1.313 96 I CB -1.614 36.432 38.000 0.077 0.000 1.039 96 I HN 0.206 nan 8.210 nan 0.000 0.396 97 P HA -0.114 nan 4.420 nan 0.000 0.219 97 P C 1.349 178.653 177.300 0.007 0.000 1.150 97 P CA 1.842 64.982 63.100 0.066 0.000 0.814 97 P CB -0.031 31.716 31.700 0.078 0.000 0.787 98 A N 0.003 122.809 122.820 -0.022 0.000 1.933 98 A HA -0.093 4.228 4.320 0.001 0.000 0.218 98 A C 2.354 179.871 177.584 -0.112 0.000 1.175 98 A CA 1.831 53.818 52.037 -0.083 0.000 0.628 98 A CB -1.496 17.454 19.000 -0.083 0.000 0.814 98 A HN 0.099 nan 8.150 nan 0.000 0.444 99 V N 0.354 120.233 119.914 -0.057 0.000 2.878 99 V HA -0.109 4.011 4.120 0.001 0.000 0.250 99 V C 2.007 178.090 176.094 -0.018 0.000 1.075 99 V CA 1.338 63.610 62.300 -0.047 0.000 1.096 99 V CB -0.871 30.953 31.823 0.001 0.000 0.724 99 V HN 0.472 nan 8.190 nan 0.000 0.467 100 N N 0.969 119.682 118.700 0.022 0.000 2.094 100 N HA -0.220 4.520 4.740 0.001 0.000 0.191 100 N C 1.787 177.334 175.510 0.061 0.000 1.023 100 N CA 1.713 54.810 53.050 0.077 0.000 0.857 100 N CB -0.258 38.316 38.487 0.145 0.000 1.013 100 N HN 0.541 nan 8.380 nan 0.000 0.426 101 K N 0.399 120.711 120.400 -0.148 0.000 2.001 101 K HA -0.058 4.263 4.320 0.001 0.000 0.208 101 K C 1.987 178.422 176.600 -0.274 0.000 1.048 101 K CA 0.658 56.641 56.287 -0.506 0.000 0.932 101 K CB -0.333 31.768 32.500 -0.665 0.000 0.715 101 K HN -0.003 nan 8.250 nan 0.000 0.437 102 L N 0.900 121.979 121.223 -0.239 0.000 2.043 102 L HA -0.109 4.231 4.340 0.001 0.000 0.212 102 L C 2.017 178.759 176.870 -0.213 0.000 1.075 102 L CA 2.407 57.067 54.840 -0.300 0.000 0.752 102 L CB -0.909 40.970 42.059 -0.300 0.000 0.891 102 L HN 0.373 nan 8.230 nan 0.000 0.432 103 G N -3.105 105.669 108.800 -0.044 0.000 2.920 103 G HA2 -0.066 3.894 3.960 0.001 0.000 0.208 103 G HA3 -0.066 3.894 3.960 0.001 0.000 0.208 103 G C 1.191 176.123 174.900 0.053 0.000 1.159 103 G CA 0.802 45.949 45.100 0.078 0.000 0.784 103 G HN 0.519 nan 8.290 nan 0.000 0.535 104 T N -3.713 110.850 114.554 0.015 0.000 2.975 104 T HA 0.218 4.568 4.350 0.001 0.000 0.257 104 T C 2.097 176.781 174.700 -0.026 0.000 1.003 104 T CA -0.203 61.900 62.100 0.004 0.000 0.932 104 T CB 0.079 68.984 68.868 0.060 0.000 1.087 104 T HN -0.076 nan 8.240 nan 0.000 0.512 105 M N 2.404 121.968 119.600 -0.060 0.000 2.117 105 M HA 0.212 4.693 4.480 0.001 0.000 0.262 105 M C 2.505 178.745 176.300 -0.099 0.000 1.065 105 M CA 1.456 56.700 55.300 -0.093 0.000 1.114 105 M CB -1.611 30.904 32.600 -0.141 0.000 1.361 105 M HN 0.493 nan 8.290 nan 0.000 0.408 106 G N 0.036 108.794 108.800 -0.070 0.000 2.459 106 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 106 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 106 G C 1.538 176.391 174.900 -0.078 0.000 1.183 106 G CA 1.019 46.086 45.100 -0.054 0.000 0.776 106 G HN 0.425 nan 8.290 nan 0.000 0.552 107 L N 0.835 122.008 121.223 -0.083 0.000 2.013 107 L HA -0.057 4.283 4.340 0.001 0.000 0.212 107 L C 2.719 179.510 176.870 -0.131 0.000 1.073 107 L CA 1.589 56.355 54.840 -0.123 0.000 0.753 107 L CB -0.512 41.452 42.059 -0.159 0.000 0.890 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 I N -1.155 119.343 120.570 -0.121 0.000 2.226 108 I HA -0.334 3.836 4.170 0.001 0.000 0.245 108 I C 2.370 178.432 176.117 -0.092 0.000 1.100 108 I CA 1.436 62.673 61.300 -0.106 0.000 1.374 108 I CB -0.287 37.673 38.000 -0.067 0.000 1.057 108 I HN 0.277 nan 8.210 nan 0.000 0.413 109 L N -0.130 121.025 121.223 -0.114 0.000 2.093 109 L HA -0.123 4.217 4.340 0.001 0.000 0.208 109 L C 2.131 178.952 176.870 -0.081 0.000 1.085 109 L CA 1.161 55.930 54.840 -0.118 0.000 0.755 109 L CB -0.241 41.726 42.059 -0.153 0.000 0.904 109 L HN 0.253 nan 8.230 nan 0.000 0.435 110 R N -1.089 119.363 120.500 -0.080 0.000 2.556 110 R HA 0.261 4.602 4.340 0.001 0.000 0.276 110 R C 0.645 176.901 176.300 -0.072 0.000 0.931 110 R CA 0.344 56.404 56.100 -0.068 0.000 1.061 110 R CB -0.028 30.231 30.300 -0.069 0.000 1.432 110 R HN 0.144 nan 8.270 nan 0.000 0.547 111 G N 1.694 110.441 108.800 -0.088 0.000 2.527 111 G HA2 0.196 4.156 3.960 0.001 0.000 0.248 111 G HA3 0.196 4.156 3.960 0.001 0.000 0.248 111 G C 0.262 175.121 174.900 -0.070 0.000 1.231 111 G CA -0.119 44.923 45.100 -0.096 0.000 0.838 111 G HN 0.175 nan 8.290 nan 0.000 0.570 112 S N 0.577 116.242 115.700 -0.058 0.000 2.584 112 S HA 0.123 4.594 4.470 0.001 0.000 0.270 112 S C 1.105 175.688 174.600 -0.028 0.000 1.346 112 S CA -0.221 57.962 58.200 -0.029 0.000 1.018 112 S CB 1.414 64.606 63.200 -0.013 0.000 0.899 112 S HN 0.611 nan 8.310 nan 0.000 0.542 113 E N 1.011 121.215 120.200 0.008 0.000 2.085 113 E HA -0.186 4.165 4.350 0.001 0.000 0.194 113 E C 1.866 178.480 176.600 0.023 0.000 0.994 113 E CA 1.357 57.784 56.400 0.045 0.000 0.801 113 E CB -0.370 29.366 29.700 0.061 0.000 0.743 113 E HN 0.906 nan 8.360 nan 0.000 0.453 114 E N 0.363 120.569 120.200 0.009 0.000 2.077 114 E HA -0.182 4.168 4.350 0.001 0.000 0.193 114 E C 2.145 178.727 176.600 -0.029 0.000 0.989 114 E CA 0.615 57.018 56.400 0.006 0.000 0.800 114 E CB 0.005 29.715 29.700 0.016 0.000 0.746 114 E HN 0.076 nan 8.360 nan 0.000 0.452 115 L N 1.561 122.748 121.223 -0.060 0.000 2.072 115 L HA -0.121 4.219 4.340 0.001 0.000 0.205 115 L C 2.083 178.815 176.870 -0.230 0.000 1.079 115 L CA 1.773 56.539 54.840 -0.124 0.000 0.752 115 L CB -0.329 41.661 42.059 -0.114 0.000 0.906 115 L HN -0.049 nan 8.230 nan 0.000 0.436 116 K N -0.211 120.046 120.400 -0.237 0.000 2.103 116 K HA -0.204 4.116 4.320 0.001 0.000 0.207 116 K C 2.193 178.542 176.600 -0.419 0.000 1.048 116 K CA 1.893 57.930 56.287 -0.417 0.000 0.930 116 K CB -0.366 31.840 32.500 -0.491 0.000 0.716 116 K HN 0.416 nan 8.250 nan 0.000 0.444 117 K N 1.549 121.854 120.400 -0.158 0.000 2.209 117 K HA -0.181 4.139 4.320 0.001 0.000 0.204 117 K C 1.837 178.407 176.600 -0.050 0.000 1.048 117 K CA 1.571 57.854 56.287 -0.007 0.000 0.940 117 K CB -0.601 31.944 32.500 0.075 0.000 0.729 117 K HN 0.377 nan 8.250 nan 0.000 0.451 118 Q N -0.617 119.115 119.800 -0.114 0.000 2.269 118 Q HA 0.052 4.392 4.340 0.001 0.000 0.201 118 Q C 2.020 177.914 176.000 -0.177 0.000 0.946 118 Q CA 1.171 56.930 55.803 -0.073 0.000 0.877 118 Q CB 0.357 29.064 28.738 -0.051 0.000 0.963 118 Q HN 0.407 nan 8.270 nan 0.000 0.472 119 V N -0.049 119.592 119.914 -0.455 0.000 2.690 119 V HA -0.065 4.055 4.120 0.001 0.000 0.240 119 V C 1.940 177.818 176.094 -0.359 0.000 1.078 119 V CA 0.617 62.480 62.300 -0.729 0.000 1.102 119 V CB -0.219 30.940 31.823 -1.107 0.000 0.800 119 V HN 0.227 nan 8.190 nan 0.000 0.479 120 L N 0.359 121.362 121.223 -0.367 0.000 2.056 120 L HA -0.064 4.277 4.340 0.001 0.000 0.207 120 L C -0.154 176.655 176.870 -0.103 0.000 1.078 120 L CA 1.651 56.313 54.840 -0.297 0.000 0.749 120 L CB -1.781 39.934 42.059 -0.573 0.000 0.901 120 L HN 0.349 nan 8.230 nan 0.000 0.433 121 P HA -0.178 nan 4.420 nan 0.000 0.216 121 P C 1.433 178.758 177.300 0.041 0.000 1.150 121 P CA 1.766 64.898 63.100 0.053 0.000 0.837 121 P CB 0.011 31.759 31.700 0.080 0.000 0.786 122 A N -0.764 122.090 122.820 0.058 0.000 1.930 122 A HA -0.112 4.208 4.320 0.001 0.000 0.217 122 A C 2.286 179.914 177.584 0.074 0.000 1.175 122 A CA 1.523 53.617 52.037 0.094 0.000 0.627 122 A CB -1.587 17.524 19.000 0.185 0.000 0.815 122 A HN 0.034 nan 8.150 nan 0.000 0.443 123 V N -0.151 119.791 119.914 0.046 0.000 2.358 123 V HA -0.202 3.918 4.120 0.001 0.000 0.246 123 V C 3.020 179.112 176.094 -0.003 0.000 1.047 123 V CA 1.781 64.097 62.300 0.027 0.000 1.035 123 V CB -1.174 30.646 31.823 -0.006 0.000 0.658 123 V HN 0.586 nan 8.190 nan 0.000 0.452 124 A N 0.750 123.554 122.820 -0.027 0.000 1.933 124 A HA -0.175 4.145 4.320 0.001 0.000 0.218 124 A C 2.415 179.991 177.584 -0.014 0.000 1.175 124 A CA 2.113 54.127 52.037 -0.038 0.000 0.628 124 A CB -0.561 18.425 19.000 -0.023 0.000 0.814 124 A HN 0.684 nan 8.150 nan 0.000 0.444 125 S N -2.368 113.338 115.700 0.008 0.000 2.558 125 S HA 0.386 4.857 4.470 0.001 0.000 0.217 125 S C 1.400 176.013 174.600 0.021 0.000 0.975 125 S CA 1.057 59.265 58.200 0.012 0.000 0.912 125 S CB -0.088 63.126 63.200 0.023 0.000 0.776 125 S HN 1.904 nan 8.310 nan 0.000 0.526 126 G N 0.124 108.942 108.800 0.030 0.000 2.157 126 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 126 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 126 G C 0.708 175.637 174.900 0.049 0.000 0.979 126 G CA 0.919 46.045 45.100 0.043 0.000 0.650 126 G HN 0.898 nan 8.290 nan 0.000 0.529 127 E N -0.816 119.415 120.200 0.051 0.000 2.216 127 E HA 0.637 4.987 4.350 0.001 0.000 0.192 127 E C 1.362 177.996 176.600 0.057 0.000 0.988 127 E CA 1.932 58.364 56.400 0.054 0.000 0.834 127 E CB 0.065 29.802 29.700 0.062 0.000 0.772 127 E HN 2.262 nan 8.360 nan 0.000 0.479 128 A N -0.469 122.396 122.820 0.075 0.000 2.414 128 A HA 0.786 5.107 4.320 0.001 0.000 0.306 128 A C -0.338 177.288 177.584 0.070 0.000 1.054 128 A CA -0.610 51.473 52.037 0.077 0.000 0.724 128 A CB 1.331 20.435 19.000 0.173 0.000 1.267 128 A HN 0.269 nan 8.150 nan 0.000 0.418 129 M N 1.310 120.928 119.600 0.029 0.000 2.444 129 M HA 0.641 5.122 4.480 0.001 0.000 0.319 129 M C 0.247 176.542 176.300 -0.008 0.000 1.183 129 M CA -0.250 55.065 55.300 0.025 0.000 1.032 129 M CB 1.974 34.582 32.600 0.014 0.000 1.569 129 M HN 0.851 nan 8.290 nan 0.000 0.468 130 A N 1.248 124.067 122.820 -0.003 0.000 2.374 130 A HA 0.864 5.185 4.320 0.001 0.000 0.317 130 A C -0.844 176.684 177.584 -0.093 0.000 1.094 130 A CA -0.558 51.455 52.037 -0.039 0.000 0.765 130 A CB 1.477 20.502 19.000 0.041 0.000 1.268 130 A HN 0.728 nan 8.150 nan 0.000 0.438 131 S N -0.709 114.872 115.700 -0.198 0.000 2.677 131 S HA 0.704 5.175 4.470 0.001 0.000 0.304 131 S C -1.695 172.985 174.600 0.132 0.000 1.108 131 S CA -0.275 57.878 58.200 -0.079 0.000 0.944 131 S CB 1.341 64.396 63.200 -0.241 0.000 1.127 131 S HN 0.678 nan 8.310 nan 0.000 0.511 132 Y N 1.024 121.364 120.300 0.067 0.000 2.338 132 Y HA 0.624 5.174 4.550 0.001 0.000 0.333 132 Y C -0.797 175.201 175.900 0.164 0.000 0.968 132 Y CA -0.873 57.282 58.100 0.093 0.000 1.123 132 Y CB 1.115 39.594 38.460 0.031 0.000 1.165 132 Y HN 0.669 nan 8.280 nan 0.000 0.452 133 A N 7.217 129.941 122.820 -0.160 0.000 2.664 133 A HA 0.453 4.774 4.320 0.001 0.000 0.338 133 A C -0.616 176.840 177.584 -0.215 0.000 1.280 133 A CA -0.379 51.641 52.037 -0.027 0.000 0.809 133 A CB 0.162 19.288 19.000 0.209 0.000 1.114 133 A HN 0.886 nan 8.150 nan 0.000 0.479 134 L N 1.724 122.780 121.223 -0.278 0.000 2.347 134 L HA 0.309 4.649 4.340 0.001 0.000 0.196 134 L C 1.126 178.018 176.870 0.036 0.000 1.072 134 L CA 1.422 56.157 54.840 -0.175 0.000 0.817 134 L CB -0.177 41.769 42.059 -0.189 0.000 1.029 134 L HN 0.407 nan 8.230 nan 0.000 0.478 135 S N 0.496 116.272 115.700 0.126 0.000 2.585 135 S HA 0.317 4.788 4.470 0.001 0.000 0.273 135 S C -0.255 174.450 174.600 0.175 0.000 1.339 135 S CA -0.400 57.928 58.200 0.214 0.000 1.028 135 S CB 0.620 64.053 63.200 0.389 0.000 0.906 135 S HN 0.326 nan 8.310 nan 0.000 0.528 136 E N -0.114 120.186 120.200 0.166 0.000 2.433 136 E HA 0.364 4.714 4.350 0.001 0.000 0.273 136 E C 0.444 177.106 176.600 0.103 0.000 0.950 136 E CA -1.077 55.379 56.400 0.093 0.000 0.796 136 E CB 0.869 30.617 29.700 0.079 0.000 1.330 136 E HN 0.224 nan 8.360 nan 0.000 0.455 137 R N 0.810 121.329 120.500 0.032 0.000 2.105 137 R HA -0.112 4.229 4.340 0.001 0.000 0.239 137 R C 0.943 177.308 176.300 0.108 0.000 1.135 137 R CA 1.375 57.502 56.100 0.045 0.000 0.967 137 R CB -0.059 30.238 30.300 -0.005 0.000 0.861 137 R HN 0.474 nan 8.270 nan 0.000 0.442 138 E N -0.693 119.560 120.200 0.088 0.000 2.481 138 E HA 0.194 4.544 4.350 0.001 0.000 0.198 138 E C -0.338 176.318 176.600 0.093 0.000 1.027 138 E CA 0.009 56.459 56.400 0.084 0.000 0.900 138 E CB 0.971 30.706 29.700 0.058 0.000 0.993 138 E HN 0.135 nan 8.360 nan 0.000 0.482 139 A N 0.519 123.409 122.820 0.117 0.000 2.815 139 A HA 0.633 4.954 4.320 0.001 0.000 0.318 139 A C 0.650 178.334 177.584 0.166 0.000 1.186 139 A CA -0.173 51.936 52.037 0.121 0.000 0.754 139 A CB 0.678 19.738 19.000 0.100 0.000 1.151 139 A HN 0.125 nan 8.150 nan 0.000 0.452 140 G N 0.286 109.185 108.800 0.165 0.000 2.601 140 G HA2 0.259 4.219 3.960 0.001 0.000 0.214 140 G HA3 0.259 4.219 3.960 0.001 0.000 0.214 140 G C 1.405 176.383 174.900 0.131 0.000 2.067 140 G CA 0.985 46.188 45.100 0.171 0.000 0.774 140 G HN 0.509 nan 8.290 nan 0.000 0.729 141 S N 0.707 116.466 115.700 0.097 0.000 2.374 141 S HA -0.115 4.355 4.470 0.001 0.000 0.227 141 S C 1.202 175.872 174.600 0.117 0.000 1.037 141 S CA 1.404 59.657 58.200 0.089 0.000 1.024 141 S CB -0.216 63.022 63.200 0.063 0.000 0.861 141 S HN 0.464 nan 8.310 nan 0.000 0.456 142 D N 1.022 121.487 120.400 0.109 0.000 2.713 142 D HA 0.464 5.105 4.640 0.001 0.000 0.229 142 D C 0.875 177.250 176.300 0.124 0.000 1.136 142 D CA -0.013 54.050 54.000 0.105 0.000 1.010 142 D CB 0.066 40.907 40.800 0.067 0.000 1.084 142 D HN 0.181 nan 8.370 nan 0.000 0.495 143 A N 2.027 124.971 122.820 0.208 0.000 2.019 143 A HA -0.037 4.283 4.320 0.001 0.000 0.219 143 A C 2.188 179.884 177.584 0.187 0.000 1.164 143 A CA 1.407 53.601 52.037 0.261 0.000 0.644 143 A CB -0.354 18.876 19.000 0.384 0.000 0.805 143 A HN 0.501 nan 8.150 nan 0.000 0.449 144 A N 0.324 123.134 122.820 -0.016 0.000 2.070 144 A HA -0.032 4.288 4.320 0.001 0.000 0.220 144 A C 2.143 179.612 177.584 -0.193 0.000 1.159 144 A CA 1.794 53.568 52.037 -0.439 0.000 0.656 144 A CB -0.720 17.875 19.000 -0.675 0.000 0.800 144 A HN 1.030 nan 8.150 nan 0.000 0.453 145 S N -0.092 115.570 115.700 -0.064 0.000 2.660 145 S HA 0.294 4.764 4.470 0.001 0.000 0.227 145 S C 0.815 175.417 174.600 0.003 0.000 0.948 145 S CA -0.037 58.145 58.200 -0.030 0.000 0.948 145 S CB -1.171 62.026 63.200 -0.004 0.000 0.779 145 S HN 0.631 nan 8.310 nan 0.000 0.487 146 M N 0.495 120.103 119.600 0.015 0.000 2.245 146 M HA 0.280 4.761 4.480 0.001 0.000 0.312 146 M C 0.701 177.013 176.300 0.020 0.000 1.070 146 M CA 0.240 55.561 55.300 0.035 0.000 1.162 146 M CB 0.419 33.048 32.600 0.049 0.000 1.448 146 M HN -0.001 nan 8.290 nan 0.000 0.446 147 R N -0.290 120.226 120.500 0.028 0.000 2.394 147 R HA 0.191 4.532 4.340 0.001 0.000 0.220 147 R C -0.068 176.245 176.300 0.020 0.000 0.887 147 R CA -0.012 56.102 56.100 0.023 0.000 1.034 147 R CB 0.453 30.770 30.300 0.030 0.000 1.179 147 R HN 0.791 nan 8.270 nan 0.000 0.561 148 T N 2.216 116.780 114.554 0.016 0.000 2.905 148 T HA -0.024 4.326 4.350 0.001 0.000 0.299 148 T C 0.126 174.803 174.700 -0.038 0.000 1.024 148 T CA 0.766 62.857 62.100 -0.016 0.000 1.151 148 T CB 0.615 69.442 68.868 -0.068 0.000 0.987 148 T HN 0.091 nan 8.240 nan 0.000 0.535 149 R N 1.181 121.656 120.500 -0.041 0.000 2.589 149 R HA 0.656 4.996 4.340 0.001 0.000 0.293 149 R C -0.976 175.285 176.300 -0.065 0.000 0.963 149 R CA -0.679 55.407 56.100 -0.023 0.000 0.905 149 R CB 1.469 31.775 30.300 0.009 0.000 1.144 149 R HN 0.703 nan 8.270 nan 0.000 0.459 150 A N 3.129 125.929 122.820 -0.033 0.000 2.343 150 A HA 0.587 4.907 4.320 0.001 0.000 0.316 150 A C -1.169 176.525 177.584 0.184 0.000 1.104 150 A CA -0.572 51.435 52.037 -0.049 0.000 0.768 150 A CB 1.665 20.445 19.000 -0.367 0.000 1.213 150 A HN 0.417 nan 8.150 nan 0.000 0.456 151 V N 1.951 121.998 119.914 0.222 0.000 2.487 151 V HA 0.629 4.749 4.120 0.001 0.000 0.298 151 V C 0.681 176.875 176.094 0.168 0.000 1.028 151 V CA -0.521 61.907 62.300 0.213 0.000 0.860 151 V CB 1.519 33.396 31.823 0.089 0.000 0.991 151 V HN 1.262 nan 8.190 nan 0.000 0.427 152 A N 3.158 125.974 122.820 -0.007 0.000 2.488 152 A HA 0.474 4.794 4.320 0.001 0.000 0.249 152 A C -0.114 177.324 177.584 -0.244 0.000 1.083 152 A CA 0.297 52.056 52.037 -0.464 0.000 0.768 152 A CB -0.024 18.618 19.000 -0.596 0.000 1.017 152 A HN 0.913 nan 8.150 nan 0.000 0.496 153 D N 1.533 121.775 120.400 -0.264 0.000 2.386 153 D HA 0.488 5.129 4.640 0.001 0.000 0.247 153 D C 0.798 177.001 176.300 -0.161 0.000 1.336 153 D CA 1.072 54.980 54.000 -0.153 0.000 0.976 153 D CB 0.412 41.161 40.800 -0.085 0.000 1.257 153 D HN 1.190 nan 8.370 nan 0.000 0.570 154 G N 4.127 112.840 108.800 -0.145 0.000 2.596 154 G HA2 -0.344 3.616 3.960 0.001 0.000 0.304 154 G HA3 -0.344 3.616 3.960 0.001 0.000 0.304 154 G C 0.631 175.433 174.900 -0.164 0.000 1.189 154 G CA 0.459 45.486 45.100 -0.122 0.000 0.986 154 G HN 0.542 nan 8.290 nan 0.000 0.548 155 D N 2.451 122.774 120.400 -0.129 0.000 2.340 155 D HA 0.231 4.872 4.640 0.001 0.000 0.220 155 D C 0.389 176.590 176.300 -0.165 0.000 1.039 155 D CA 0.783 54.707 54.000 -0.126 0.000 0.866 155 D CB 0.088 40.854 40.800 -0.058 0.000 0.913 155 D HN 0.422 nan 8.370 nan 0.000 0.523 156 D N -0.741 119.531 120.400 -0.214 0.000 2.467 156 D HA 0.332 4.972 4.640 0.001 0.000 0.245 156 D C -0.310 175.766 176.300 -0.373 0.000 1.038 156 D CA -0.500 53.397 54.000 -0.173 0.000 1.038 156 D CB 0.836 41.603 40.800 -0.055 0.000 1.278 156 D HN -0.077 nan 8.370 nan 0.000 0.564 157 W N 0.175 121.456 121.300 -0.031 0.000 2.632 157 W HA 0.478 5.138 4.660 0.001 0.000 0.328 157 W C -0.396 176.040 176.519 -0.139 0.000 1.044 157 W CA -0.723 56.553 57.345 -0.115 0.000 1.225 157 W CB 1.263 30.560 29.460 -0.271 0.000 1.396 157 W HN -0.043 nan 8.180 nan 0.000 0.499 158 I N 4.733 125.367 120.570 0.106 0.000 2.330 158 I HA 0.282 4.452 4.170 0.001 0.000 0.289 158 I C -0.621 175.498 176.117 0.002 0.000 1.001 158 I CA -1.066 60.261 61.300 0.045 0.000 1.193 158 I CB 0.659 38.679 38.000 0.034 0.000 1.345 158 I HN 0.172 nan 8.210 nan 0.000 0.461 159 L N 7.514 128.722 121.223 -0.024 0.000 2.295 159 L HA 0.484 4.825 4.340 0.001 0.000 0.285 159 L C 0.066 176.966 176.870 0.049 0.000 1.035 159 L CA -0.030 54.757 54.840 -0.089 0.000 0.806 159 L CB 0.863 42.773 42.059 -0.248 0.000 1.214 159 L HN 0.458 nan 8.230 nan 0.000 0.426 160 N N 2.078 120.794 118.700 0.027 0.000 2.397 160 N HA 0.782 5.522 4.740 0.001 0.000 0.291 160 N C -0.185 175.388 175.510 0.105 0.000 1.065 160 N CA 0.119 53.233 53.050 0.106 0.000 0.884 160 N CB 2.599 41.128 38.487 0.070 0.000 1.551 160 N HN 0.765 nan 8.380 nan 0.000 0.487 161 G N 0.616 109.540 108.800 0.206 0.000 2.288 161 G HA2 0.182 4.143 3.960 0.001 0.000 0.227 161 G HA3 0.182 4.143 3.960 0.001 0.000 0.227 161 G C -1.631 173.478 174.900 0.349 0.000 1.339 161 G CA 0.002 45.221 45.100 0.198 0.000 1.057 161 G HN 0.988 nan 8.290 nan 0.000 0.470 162 S N -0.743 115.136 115.700 0.298 0.000 2.567 162 S HA 0.820 5.290 4.470 0.001 0.000 0.270 162 S C -1.636 173.075 174.600 0.186 0.000 1.152 162 S CA -0.798 57.568 58.200 0.276 0.000 0.835 162 S CB 2.661 65.996 63.200 0.225 0.000 1.115 162 S HN 0.838 nan 8.310 nan 0.000 0.459 163 K N 0.312 120.778 120.400 0.110 0.000 2.444 163 K HA 0.848 5.169 4.320 0.001 0.000 0.252 163 K C -0.508 176.049 176.600 -0.072 0.000 0.993 163 K CA -0.427 55.903 56.287 0.072 0.000 0.847 163 K CB 1.545 34.148 32.500 0.172 0.000 1.340 163 K HN 1.214 nan 8.250 nan 0.000 0.446 164 C N -2.620 116.633 119.300 -0.077 0.000 3.285 164 C HA 0.668 5.128 4.460 0.001 0.000 0.320 164 C C -0.552 174.394 174.990 -0.072 0.000 1.411 164 C CA -0.930 57.939 59.018 -0.248 0.000 1.429 164 C CB -0.172 27.249 27.740 -0.531 0.000 1.812 164 C HN 1.093 nan 8.230 nan 0.000 0.454 165 W N -0.056 121.277 121.300 0.055 0.000 4.141 165 W HA -0.103 4.558 4.660 0.000 0.000 0.336 165 W C 0.023 176.611 176.519 0.114 0.000 1.258 165 W CA -0.274 57.123 57.345 0.086 0.000 0.747 165 W CB -1.402 28.120 29.460 0.102 0.000 2.338 165 W HN 0.571 nan 8.180 nan 0.000 1.410 166 I N 1.309 122.034 120.570 0.258 0.000 2.308 166 I HA 0.099 4.269 4.170 0.001 0.000 0.293 166 I C 1.236 177.498 176.117 0.242 0.000 1.078 166 I CA -0.174 61.279 61.300 0.254 0.000 1.292 166 I CB -0.294 37.849 38.000 0.239 0.000 1.423 166 I HN -0.165 nan 8.210 nan 0.000 0.493 167 T N 7.522 122.223 114.554 0.245 0.000 2.908 167 T HA 0.014 4.364 4.350 0.001 0.000 0.301 167 T C 1.018 175.826 174.700 0.180 0.000 1.019 167 T CA 0.243 62.471 62.100 0.213 0.000 1.152 167 T CB -0.036 68.946 68.868 0.191 0.000 0.966 167 T HN 0.591 nan 8.240 nan 0.000 0.540 168 N N 0.012 118.821 118.700 0.182 0.000 2.828 168 N HA -0.128 4.612 4.740 0.001 0.000 0.248 168 N C 0.580 176.160 175.510 0.117 0.000 1.044 168 N CA 1.167 54.309 53.050 0.153 0.000 0.851 168 N CB -1.544 37.026 38.487 0.138 0.000 1.136 168 N HN 0.901 nan 8.380 nan 0.000 0.572 169 G N -0.508 108.404 108.800 0.187 0.000 2.321 169 G HA2 0.354 4.315 3.960 0.001 0.000 0.237 169 G HA3 0.354 4.315 3.960 0.001 0.000 0.237 169 G C 1.286 176.267 174.900 0.134 0.000 1.282 169 G CA 0.993 46.244 45.100 0.252 0.000 0.886 169 G HN 1.026 nan 8.290 nan 0.000 0.528 170 G N 1.725 110.625 108.800 0.166 0.000 2.267 170 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 170 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 170 G C 1.377 176.262 174.900 -0.024 0.000 0.998 170 G CA 0.960 46.086 45.100 0.044 0.000 0.620 170 G HN 0.669 nan 8.290 nan 0.000 0.529 171 K N 0.381 120.740 120.400 -0.068 0.000 2.313 171 K HA 0.299 4.619 4.320 0.001 0.000 0.197 171 K C 1.340 177.849 176.600 -0.152 0.000 1.061 171 K CA 0.491 56.644 56.287 -0.223 0.000 0.980 171 K CB 0.153 32.343 32.500 -0.517 0.000 0.888 171 K HN 0.362 nan 8.250 nan 0.000 0.502 172 S N 0.876 116.506 115.700 -0.116 0.000 2.585 172 S HA 0.085 4.555 4.470 0.001 0.000 0.273 172 S C 1.156 175.643 174.600 -0.187 0.000 1.339 172 S CA 0.029 58.090 58.200 -0.232 0.000 1.028 172 S CB 1.297 64.162 63.200 -0.559 0.000 0.906 172 S HN 0.183 nan 8.310 nan 0.000 0.528 173 T N 0.899 115.306 114.554 -0.245 0.000 3.033 173 T HA 0.108 4.458 4.350 0.001 0.000 0.248 173 T C -0.166 174.167 174.700 -0.612 0.000 1.040 173 T CA 0.491 62.335 62.100 -0.426 0.000 1.133 173 T CB 0.018 68.641 68.868 -0.408 0.000 0.895 173 T HN 0.604 nan 8.240 nan 0.000 0.465 174 W N 0.660 121.799 121.300 -0.268 0.000 2.666 174 W HA 0.606 5.266 4.660 0.001 0.000 0.334 174 W C -1.426 174.925 176.519 -0.280 0.000 1.051 174 W CA -1.038 56.207 57.345 -0.166 0.000 1.224 174 W CB 1.081 30.485 29.460 -0.093 0.000 1.405 174 W HN 0.020 nan 8.180 nan 0.000 0.513 175 Y N 1.313 121.735 120.300 0.203 0.000 2.361 175 Y HA 0.354 4.905 4.550 0.000 0.000 0.337 175 Y C 0.250 176.236 175.900 0.143 0.000 0.965 175 Y CA -1.218 56.957 58.100 0.124 0.000 1.091 175 Y CB 1.910 40.377 38.460 0.011 0.000 1.182 175 Y HN 0.107 nan 8.280 nan 0.000 0.450 176 T N 4.234 118.931 114.554 0.238 0.000 2.727 176 T HA 0.471 4.821 4.350 0.001 0.000 0.298 176 T C -0.405 174.339 174.700 0.073 0.000 0.942 176 T CA -0.420 61.773 62.100 0.155 0.000 0.997 176 T CB 0.003 68.979 68.868 0.180 0.000 0.917 176 T HN 0.290 nan 8.240 nan 0.000 0.487 177 V N 5.160 125.114 119.914 0.066 0.000 2.448 177 V HA 0.476 4.596 4.120 0.001 0.000 0.295 177 V C -0.211 175.870 176.094 -0.022 0.000 1.025 177 V CA -0.988 61.313 62.300 0.002 0.000 0.859 177 V CB 1.626 33.433 31.823 -0.026 0.000 0.988 177 V HN 0.745 nan 8.190 nan 0.000 0.431 178 M N 3.978 123.531 119.600 -0.078 0.000 2.318 178 M HA 0.811 5.292 4.480 0.001 0.000 0.347 178 M C -0.046 176.244 176.300 -0.017 0.000 1.175 178 M CA 0.019 55.298 55.300 -0.035 0.000 1.075 178 M CB 1.601 34.182 32.600 -0.031 0.000 1.614 178 M HN 0.866 nan 8.290 nan 0.000 0.456 179 A N 2.187 125.030 122.820 0.038 0.000 2.574 179 A HA 0.739 5.060 4.320 0.001 0.000 0.297 179 A C -1.392 176.222 177.584 0.050 0.000 1.062 179 A CA -0.828 51.220 52.037 0.018 0.000 0.686 179 A CB 1.168 20.144 19.000 -0.039 0.000 1.285 179 A HN 0.510 nan 8.150 nan 0.000 0.403 180 V N 2.361 122.289 119.914 0.023 0.000 2.470 180 V HA 0.260 4.380 4.120 0.001 0.000 0.276 180 V C 1.437 177.564 176.094 0.055 0.000 1.040 180 V CA 1.107 63.423 62.300 0.027 0.000 1.008 180 V CB 0.434 32.265 31.823 0.014 0.000 0.990 180 V HN 1.133 nan 8.190 nan 0.000 0.477 181 T N -0.295 114.299 114.554 0.066 0.000 3.015 181 T HA 0.132 4.482 4.350 0.001 0.000 0.250 181 T C 0.347 175.112 174.700 0.110 0.000 1.057 181 T CA 0.078 62.249 62.100 0.118 0.000 1.066 181 T CB 0.337 69.281 68.868 0.127 0.000 0.959 181 T HN 0.547 nan 8.240 nan 0.000 0.488 182 D N 1.805 122.245 120.400 0.066 0.000 2.386 182 D HA 0.321 4.961 4.640 0.001 0.000 0.247 182 D C -2.126 174.190 176.300 0.027 0.000 1.336 182 D CA -2.346 51.685 54.000 0.052 0.000 0.976 182 D CB 2.213 43.044 40.800 0.052 0.000 1.257 182 D HN -0.137 nan 8.370 nan 0.000 0.570 183 P HA -0.087 nan 4.420 nan 0.000 0.219 183 P C 0.429 177.730 177.300 0.002 0.000 1.146 183 P CA 0.899 64.005 63.100 0.010 0.000 0.808 183 P CB 0.496 32.205 31.700 0.014 0.000 0.779 184 D N -0.292 120.113 120.400 0.007 0.000 2.355 184 D HA -0.015 4.625 4.640 0.001 0.000 0.218 184 D C 1.265 177.564 176.300 -0.002 0.000 1.004 184 D CA 0.548 54.550 54.000 0.003 0.000 0.880 184 D CB 0.026 40.831 40.800 0.009 0.000 0.911 184 D HN 0.340 nan 8.370 nan 0.000 0.528 185 K N 0.692 121.090 120.400 -0.003 0.000 2.387 185 K HA 0.208 4.528 4.320 0.001 0.000 0.198 185 K C 1.257 177.840 176.600 -0.029 0.000 1.022 185 K CA 0.051 56.334 56.287 -0.008 0.000 1.128 185 K CB 1.065 33.567 32.500 0.003 0.000 0.853 185 K HN 0.039 nan 8.250 nan 0.000 0.523 186 G N 1.850 110.623 108.800 -0.044 0.000 2.634 186 G HA2 -0.462 3.498 3.960 0.001 0.000 0.309 186 G HA3 -0.462 3.498 3.960 0.001 0.000 0.309 186 G C 1.001 175.823 174.900 -0.130 0.000 1.265 186 G CA 0.587 45.636 45.100 -0.084 0.000 0.998 186 G HN 0.319 nan 8.290 nan 0.000 0.551 187 A N -0.515 122.186 122.820 -0.198 0.000 2.070 187 A HA -0.005 4.315 4.320 0.001 0.000 0.220 187 A C 1.965 179.491 177.584 -0.096 0.000 1.159 187 A CA 2.180 54.030 52.037 -0.312 0.000 0.656 187 A CB -0.345 18.405 19.000 -0.416 0.000 0.800 187 A HN 0.605 nan 8.150 nan 0.000 0.453 188 N N -0.191 118.484 118.700 -0.043 0.000 2.383 188 N HA 0.033 4.773 4.740 0.001 0.000 0.192 188 N C 1.018 176.529 175.510 0.001 0.000 1.141 188 N CA 0.865 53.916 53.050 0.002 0.000 0.851 188 N CB 0.310 38.803 38.487 0.009 0.000 0.976 188 N HN 0.452 nan 8.380 nan 0.000 0.465 189 G N -0.084 108.708 108.800 -0.014 0.000 3.899 189 G HA2 0.339 4.299 3.960 0.001 0.000 0.293 189 G HA3 0.339 4.299 3.960 0.001 0.000 0.293 189 G C 0.086 174.987 174.900 0.001 0.000 1.054 189 G CA -0.170 44.931 45.100 0.001 0.000 0.846 189 G HN 0.081 nan 8.290 nan 0.000 0.525 190 I N 0.847 121.417 120.570 -0.001 0.000 2.441 190 I HA 0.448 4.619 4.170 0.001 0.000 0.295 190 I C -0.239 175.857 176.117 -0.034 0.000 0.994 190 I CA -0.459 60.846 61.300 0.009 0.000 1.144 190 I CB 2.224 40.256 38.000 0.053 0.000 1.314 190 I HN -0.079 nan 8.210 nan 0.000 0.445 191 S N 3.257 118.900 115.700 -0.095 0.000 2.638 191 S HA 0.859 5.329 4.470 0.001 0.000 0.302 191 S C -0.689 173.665 174.600 -0.409 0.000 1.096 191 S CA -0.690 57.312 58.200 -0.330 0.000 0.953 191 S CB 2.143 65.002 63.200 -0.569 0.000 1.107 191 S HN 0.700 nan 8.310 nan 0.000 0.503 192 A N 1.204 123.636 122.820 -0.647 0.000 2.365 192 A HA 0.893 5.213 4.320 0.001 0.000 0.318 192 A C -1.524 175.603 177.584 -0.762 0.000 1.091 192 A CA -0.484 51.272 52.037 -0.467 0.000 0.763 192 A CB 0.461 19.324 19.000 -0.230 0.000 1.248 192 A HN 0.581 nan 8.150 nan 0.000 0.442 193 F N 1.198 121.056 119.950 -0.153 0.000 2.588 193 F HA 0.563 5.091 4.527 0.001 0.000 0.310 193 F C 0.010 175.790 175.800 -0.033 0.000 1.082 193 F CA -0.847 57.071 58.000 -0.137 0.000 0.929 193 F CB 2.124 41.008 39.000 -0.192 0.000 1.254 193 F HN 0.291 nan 8.300 nan 0.000 0.455 194 M N 3.124 122.847 119.600 0.206 0.000 2.108 194 M HA 0.427 4.907 4.480 0.001 0.000 0.354 194 M C -0.801 175.732 176.300 0.388 0.000 1.229 194 M CA -0.535 54.916 55.300 0.252 0.000 1.081 194 M CB 0.982 33.634 32.600 0.087 0.000 1.606 194 M HN 0.229 nan 8.290 nan 0.000 0.467 195 V N 3.549 123.681 119.914 0.363 0.000 2.513 195 V HA 0.349 4.469 4.120 0.001 0.000 0.299 195 V C -0.052 176.093 176.094 0.085 0.000 1.035 195 V CA -0.802 61.596 62.300 0.164 0.000 0.889 195 V CB 1.871 33.654 31.823 -0.067 0.000 0.988 195 V HN 0.698 nan 8.190 nan 0.000 0.440 196 H N 4.339 123.266 119.070 -0.239 0.000 2.458 196 H HA 0.256 4.812 4.556 0.001 0.000 0.330 196 H C 1.010 176.107 175.328 -0.386 0.000 1.111 196 H CA -0.504 55.184 56.048 -0.600 0.000 1.245 196 H CB 1.863 31.146 29.762 -0.798 0.000 1.456 196 H HN 0.815 nan 8.280 nan 0.000 0.488 197 K N 2.727 122.835 120.400 -0.486 0.000 2.228 197 K HA -0.158 4.162 4.320 0.001 0.000 0.205 197 K C 0.213 176.912 176.600 0.164 0.000 1.045 197 K CA 1.975 58.254 56.287 -0.013 0.000 0.931 197 K CB 0.243 32.741 32.500 -0.004 0.000 0.727 197 K HN 0.382 nan 8.250 nan 0.000 0.458 198 D N 1.185 121.747 120.400 0.269 0.000 2.339 198 D HA 0.017 4.657 4.640 0.001 0.000 0.217 198 D C -0.480 175.899 176.300 0.131 0.000 1.050 198 D CA 0.223 54.344 54.000 0.201 0.000 0.856 198 D CB -0.025 40.873 40.800 0.165 0.000 0.922 198 D HN 0.227 nan 8.370 nan 0.000 0.518 199 D N 1.722 122.203 120.400 0.135 0.000 2.450 199 D HA -0.012 4.628 4.640 0.001 0.000 0.247 199 D C 0.669 177.045 176.300 0.127 0.000 1.162 199 D CA 0.239 54.298 54.000 0.100 0.000 0.879 199 D CB 0.786 41.636 40.800 0.083 0.000 1.163 199 D HN 0.080 nan 8.370 nan 0.000 0.472 200 E N 0.548 120.798 120.200 0.084 0.000 2.452 200 E HA 0.233 4.584 4.350 0.001 0.000 0.261 200 E C 1.129 177.783 176.600 0.091 0.000 0.987 200 E CA 0.594 57.036 56.400 0.070 0.000 0.926 200 E CB 0.227 29.953 29.700 0.044 0.000 0.934 200 E HN 0.591 nan 8.360 nan 0.000 0.452 201 G N 3.434 112.275 108.800 0.068 0.000 2.176 201 G HA2 -0.302 3.658 3.960 0.001 0.000 0.253 201 G HA3 -0.302 3.658 3.960 0.001 0.000 0.253 201 G C -0.144 174.807 174.900 0.085 0.000 0.979 201 G CA 0.145 45.286 45.100 0.069 0.000 0.641 201 G HN 0.545 nan 8.290 nan 0.000 0.530 202 F N 3.269 123.167 119.950 -0.087 0.000 2.385 202 F HA 0.661 5.189 4.527 0.001 0.000 0.360 202 F C 0.488 176.141 175.800 -0.244 0.000 1.122 202 F CA -0.046 57.807 58.000 -0.246 0.000 1.090 202 F CB 1.450 40.321 39.000 -0.215 0.000 1.150 202 F HN 0.333 nan 8.300 nan 0.000 0.472 203 T N 3.169 117.183 114.554 -0.900 0.000 2.906 203 T HA 0.721 5.071 4.350 0.001 0.000 0.295 203 T C -1.188 172.954 174.700 -0.931 0.000 1.061 203 T CA -0.882 60.785 62.100 -0.721 0.000 1.000 203 T CB 1.446 70.160 68.868 -0.257 0.000 1.103 203 T HN 0.360 nan 8.240 nan 0.000 0.486 204 V N 2.266 121.786 119.914 -0.656 0.000 2.427 204 V HA 0.686 4.806 4.120 0.001 0.000 0.286 204 V C 1.212 177.129 176.094 -0.296 0.000 1.034 204 V CA -0.207 61.769 62.300 -0.540 0.000 0.893 204 V CB 1.152 32.762 31.823 -0.355 0.000 0.982 204 V HN 1.229 nan 8.190 nan 0.000 0.452 205 G N 5.444 114.031 108.800 -0.355 0.000 2.510 205 G HA2 0.562 4.522 3.960 0.001 0.000 0.280 205 G HA3 0.562 4.522 3.960 0.001 0.000 0.280 205 G C -2.661 172.190 174.900 -0.082 0.000 1.386 205 G CA -1.143 43.883 45.100 -0.125 0.000 1.047 205 G HN 0.593 nan 8.290 nan 0.000 0.527 206 P HA 0.258 nan 4.420 nan 0.000 0.274 206 P C -0.570 176.710 177.300 -0.033 0.000 1.237 206 P CA -0.274 62.812 63.100 -0.024 0.000 0.793 206 P CB 0.702 32.397 31.700 -0.009 0.000 0.977 207 K N 1.562 121.957 120.400 -0.009 0.000 2.174 207 K HA 0.191 4.512 4.320 0.001 0.000 0.275 207 K C 0.380 176.993 176.600 0.022 0.000 1.015 207 K CA -0.501 55.795 56.287 0.015 0.000 0.933 207 K CB 0.577 33.097 32.500 0.034 0.000 1.025 207 K HN 0.416 nan 8.250 nan 0.000 0.463 208 E N 1.519 121.747 120.200 0.047 0.000 2.383 208 E HA 0.022 4.372 4.350 0.001 0.000 0.264 208 E C 0.315 176.961 176.600 0.076 0.000 1.050 208 E CA 0.017 56.460 56.400 0.071 0.000 0.896 208 E CB 0.591 30.385 29.700 0.157 0.000 0.982 208 E HN 0.538 nan 8.360 nan 0.000 0.424 209 R N 2.877 123.417 120.500 0.067 0.000 2.221 209 R HA 0.301 4.642 4.340 0.001 0.000 0.327 209 R C 0.240 176.578 176.300 0.064 0.000 1.033 209 R CA -0.324 55.809 56.100 0.055 0.000 0.887 209 R CB 0.139 30.462 30.300 0.039 0.000 1.057 209 R HN 0.401 nan 8.270 nan 0.000 0.455 210 K N 2.002 122.432 120.400 0.050 0.000 2.350 210 K HA 0.392 4.713 4.320 0.001 0.000 0.241 210 K C 0.598 177.203 176.600 0.008 0.000 0.994 210 K CA -1.024 55.288 56.287 0.041 0.000 0.839 210 K CB 1.983 34.511 32.500 0.046 0.000 1.244 210 K HN 0.270 nan 8.250 nan 0.000 0.443 211 L N 0.677 121.893 121.223 -0.012 0.000 2.017 211 L HA 0.033 4.373 4.340 0.001 0.000 0.208 211 L C 0.607 177.451 176.870 -0.044 0.000 1.073 211 L CA 2.101 56.922 54.840 -0.033 0.000 0.745 211 L CB -0.385 41.644 42.059 -0.049 0.000 0.894 211 L HN 0.828 nan 8.230 nan 0.000 0.432 212 G N -2.371 106.400 108.800 -0.049 0.000 2.870 212 G HA2 0.399 4.360 3.960 0.001 0.000 0.299 212 G HA3 0.399 4.360 3.960 0.001 0.000 0.299 212 G C -0.072 174.805 174.900 -0.039 0.000 1.324 212 G CA -0.292 44.777 45.100 -0.053 0.000 0.808 212 G HN 0.725 nan 8.290 nan 0.000 0.535 213 I N -2.193 118.355 120.570 -0.036 0.000 5.158 213 I HA -0.290 3.880 4.170 0.001 0.000 0.126 213 I C 1.138 177.265 176.117 0.016 0.000 1.344 213 I CA 1.198 62.493 61.300 -0.008 0.000 2.637 213 I CB -1.281 36.724 38.000 0.009 0.000 2.338 213 I HN 0.487 nan 8.210 nan 0.000 0.320 214 K N 1.783 122.187 120.400 0.006 0.000 2.147 214 K HA -0.057 4.263 4.320 0.001 0.000 0.205 214 K C 2.083 178.707 176.600 0.039 0.000 1.049 214 K CA 1.595 57.894 56.287 0.021 0.000 0.936 214 K CB -0.164 32.340 32.500 0.007 0.000 0.722 214 K HN 0.800 nan 8.250 nan 0.000 0.446 215 G N 0.546 109.362 108.800 0.026 0.000 2.623 215 G HA2 -0.108 3.853 3.960 0.001 0.000 0.214 215 G HA3 -0.108 3.853 3.960 0.001 0.000 0.214 215 G C 0.467 175.412 174.900 0.075 0.000 1.138 215 G CA -0.148 44.972 45.100 0.034 0.000 0.794 215 G HN 0.153 nan 8.290 nan 0.000 0.535 216 S N 2.278 118.024 115.700 0.077 0.000 2.455 216 S HA 0.415 4.885 4.470 0.001 0.000 0.278 216 S C -2.355 172.352 174.600 0.178 0.000 1.216 216 S CA -1.491 56.794 58.200 0.142 0.000 1.055 216 S CB 0.933 64.209 63.200 0.127 0.000 0.939 216 S HN 0.009 nan 8.310 nan 0.000 0.494 217 P HA 0.237 nan 4.420 nan 0.000 0.271 217 P C -1.019 176.379 177.300 0.162 0.000 1.216 217 P CA -0.247 62.954 63.100 0.168 0.000 0.771 217 P CB 0.713 32.501 31.700 0.146 0.000 0.864 218 T N 1.645 116.284 114.554 0.143 0.000 2.930 218 T HA 0.508 4.859 4.350 0.001 0.000 0.313 218 T C -0.192 174.572 174.700 0.106 0.000 1.019 218 T CA -0.533 61.670 62.100 0.172 0.000 1.004 218 T CB 0.670 69.678 68.868 0.232 0.000 0.987 218 T HN 0.503 nan 8.240 nan 0.000 0.456 219 T N 0.523 115.119 114.554 0.071 0.000 2.916 219 T HA 0.638 4.988 4.350 0.001 0.000 0.292 219 T C -0.343 174.285 174.700 -0.121 0.000 1.055 219 T CA -1.017 61.062 62.100 -0.034 0.000 1.009 219 T CB 1.694 70.532 68.868 -0.050 0.000 1.118 219 T HN 0.397 nan 8.240 nan 0.000 0.497 220 E N 0.597 120.654 120.200 -0.239 0.000 2.392 220 E HA 0.485 4.836 4.350 0.001 0.000 0.259 220 E C -0.600 175.645 176.600 -0.593 0.000 1.108 220 E CA -0.434 55.724 56.400 -0.403 0.000 0.916 220 E CB 0.646 30.079 29.700 -0.445 0.000 0.989 220 E HN 0.452 nan 8.360 nan 0.000 0.432 221 L N 1.951 122.755 121.223 -0.698 0.000 2.370 221 L HA 0.492 4.832 4.340 0.001 0.000 0.266 221 L C -1.243 174.982 176.870 -1.074 0.000 1.002 221 L CA -1.045 53.269 54.840 -0.876 0.000 0.818 221 L CB 1.019 42.793 42.059 -0.476 0.000 1.325 221 L HN 0.489 nan 8.230 nan 0.000 0.418 222 Y N 0.815 120.727 120.300 -0.646 0.000 2.425 222 Y HA 0.567 5.117 4.550 0.000 0.000 0.344 222 Y C -0.793 174.722 175.900 -0.642 0.000 0.969 222 Y CA -0.911 56.924 58.100 -0.443 0.000 1.052 222 Y CB 1.595 39.885 38.460 -0.285 0.000 1.215 222 Y HN 0.208 nan 8.280 nan 0.000 0.451 223 F N 1.671 121.699 119.950 0.130 0.000 2.403 223 F HA 0.491 5.019 4.527 0.001 0.000 0.355 223 F C -0.242 175.603 175.800 0.074 0.000 1.119 223 F CA -0.883 57.184 58.000 0.111 0.000 1.007 223 F CB 1.426 40.482 39.000 0.094 0.000 1.194 223 F HN 0.377 nan 8.300 nan 0.000 0.443 224 E N 3.376 123.678 120.200 0.169 0.000 2.207 224 E HA 0.210 4.560 4.350 0.001 0.000 0.250 224 E C -0.677 175.976 176.600 0.088 0.000 0.890 224 E CA -0.774 55.683 56.400 0.096 0.000 0.749 224 E CB 0.869 30.587 29.700 0.030 0.000 1.193 224 E HN 0.495 nan 8.360 nan 0.000 0.423 225 N N 1.095 119.846 118.700 0.085 0.000 2.702 225 N HA -0.204 4.536 4.740 0.001 0.000 0.255 225 N C -0.527 175.034 175.510 0.085 0.000 0.983 225 N CA 0.570 53.662 53.050 0.070 0.000 0.768 225 N CB -1.486 37.026 38.487 0.042 0.000 0.918 225 N HN 0.473 nan 8.380 nan 0.000 0.540 226 C N 1.234 120.614 119.300 0.134 0.000 2.610 226 C HA 0.217 4.678 4.460 0.001 0.000 0.382 226 C C 1.212 176.265 174.990 0.106 0.000 1.287 226 C CA -0.704 58.409 59.018 0.158 0.000 1.640 226 C CB -0.940 26.982 27.740 0.304 0.000 2.335 226 C HN 0.308 nan 8.230 nan 0.000 0.577 227 R N 6.813 127.364 120.500 0.084 0.000 2.207 227 R HA 0.651 4.991 4.340 0.001 0.000 0.334 227 R C -0.307 176.040 176.300 0.079 0.000 1.013 227 R CA -0.375 55.764 56.100 0.065 0.000 0.858 227 R CB 0.454 30.780 30.300 0.044 0.000 1.094 227 R HN 0.905 nan 8.270 nan 0.000 0.457 228 I N 1.259 121.888 120.570 0.098 0.000 2.892 228 I HA 0.668 4.838 4.170 0.001 0.000 0.306 228 I C -2.689 173.529 176.117 0.167 0.000 1.078 228 I CA -3.526 57.852 61.300 0.131 0.000 1.032 228 I CB 2.417 40.502 38.000 0.141 0.000 1.229 228 I HN 0.410 nan 8.210 nan 0.000 0.435 229 P HA 0.138 nan 4.420 nan 0.000 0.270 229 P C 0.863 178.321 177.300 0.264 0.000 1.223 229 P CA -0.042 63.154 63.100 0.160 0.000 0.785 229 P CB 0.817 32.598 31.700 0.135 0.000 0.923 230 G N 1.775 110.691 108.800 0.194 0.000 2.462 230 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 230 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 230 G C 0.842 175.945 174.900 0.338 0.000 1.121 230 G CA 0.713 45.974 45.100 0.268 0.000 0.758 230 G HN 0.612 nan 8.290 nan 0.000 0.559 231 D N -0.180 120.351 120.400 0.219 0.000 2.363 231 D HA -0.013 4.627 4.640 0.001 0.000 0.226 231 D C 2.014 178.411 176.300 0.163 0.000 1.020 231 D CA 0.059 54.157 54.000 0.163 0.000 0.892 231 D CB -0.184 40.678 40.800 0.104 0.000 0.900 231 D HN 0.137 nan 8.370 nan 0.000 0.531 232 R N 0.142 120.792 120.500 0.250 0.000 2.246 232 R HA 0.243 4.584 4.340 0.001 0.000 0.199 232 R C 0.991 177.395 176.300 0.173 0.000 0.984 232 R CA -0.315 55.924 56.100 0.231 0.000 1.015 232 R CB -0.119 30.368 30.300 0.312 0.000 0.930 232 R HN 0.344 nan 8.270 nan 0.000 0.475 233 I N 1.739 122.394 120.570 0.143 0.000 2.692 233 I HA 0.007 4.178 4.170 0.001 0.000 0.284 233 I C -0.201 175.785 176.117 -0.218 0.000 1.159 233 I CA 0.119 61.270 61.300 -0.248 0.000 1.423 233 I CB 0.588 38.415 38.000 -0.289 0.000 1.380 233 I HN -0.081 nan 8.210 nan 0.000 0.580 234 I N 7.973 128.333 120.570 -0.350 0.000 2.312 234 I HA 0.393 4.563 4.170 0.001 0.000 0.290 234 I C 0.863 176.855 176.117 -0.207 0.000 1.008 234 I CA -0.070 61.097 61.300 -0.222 0.000 1.226 234 I CB 0.643 38.525 38.000 -0.198 0.000 1.371 234 I HN 0.928 nan 8.210 nan 0.000 0.468 235 G N 6.128 114.850 108.800 -0.129 0.000 2.601 235 G HA2 -0.189 3.771 3.960 0.001 0.000 0.261 235 G HA3 -0.189 3.771 3.960 0.001 0.000 0.261 235 G C -0.225 174.619 174.900 -0.093 0.000 1.289 235 G CA -0.596 44.449 45.100 -0.093 0.000 0.920 235 G HN 0.571 nan 8.290 nan 0.000 0.571 236 E N 1.446 121.607 120.200 -0.065 0.000 2.349 236 E HA 0.429 4.779 4.350 0.001 0.000 0.265 236 E C -2.027 174.530 176.600 -0.072 0.000 1.064 236 E CA -1.617 54.761 56.400 -0.036 0.000 0.886 236 E CB 0.389 30.086 29.700 -0.005 0.000 1.036 236 E HN 0.252 nan 8.360 nan 0.000 0.413 237 P HA 0.000 nan 4.420 nan 0.000 0.265 237 P C 0.726 178.009 177.300 -0.029 0.000 1.187 237 P CA 1.048 64.121 63.100 -0.045 0.000 0.766 237 P CB 0.387 32.148 31.700 0.102 0.000 0.820 238 G N 1.877 110.649 108.800 -0.047 0.000 2.205 238 G HA2 -0.287 3.673 3.960 0.001 0.000 0.261 238 G HA3 -0.287 3.673 3.960 0.001 0.000 0.261 238 G C 0.784 175.680 174.900 -0.008 0.000 0.980 238 G CA 0.625 45.717 45.100 -0.013 0.000 0.632 238 G HN 0.675 nan 8.290 nan 0.000 0.533 239 T N -1.664 112.867 114.554 -0.037 0.000 3.086 239 T HA 0.458 4.809 4.350 0.001 0.000 0.250 239 T C 2.216 176.903 174.700 -0.021 0.000 1.074 239 T CA 1.089 63.178 62.100 -0.019 0.000 0.988 239 T CB 0.542 69.389 68.868 -0.034 0.000 0.988 239 T HN 1.085 nan 8.240 nan 0.000 0.530 240 G N 0.953 109.726 108.800 -0.044 0.000 2.442 240 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 240 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 240 G C 1.047 175.981 174.900 0.058 0.000 1.141 240 G CA 0.471 45.544 45.100 -0.045 0.000 0.763 240 G HN 0.478 nan 8.290 nan 0.000 0.554 241 F N 2.313 122.240 119.950 -0.037 0.000 2.206 241 F HA 0.117 4.644 4.527 0.001 0.000 0.298 241 F C 2.985 178.789 175.800 0.007 0.000 1.090 241 F CA 1.903 59.900 58.000 -0.005 0.000 1.323 241 F CB -0.274 38.726 39.000 -0.000 0.000 1.028 241 F HN 0.236 nan 8.300 nan 0.000 0.492 242 K N -0.532 119.925 120.400 0.095 0.000 2.103 242 K HA -0.160 4.161 4.320 0.001 0.000 0.207 242 K C 1.983 178.556 176.600 -0.045 0.000 1.048 242 K CA 2.195 58.492 56.287 0.016 0.000 0.930 242 K CB -1.803 30.719 32.500 0.036 0.000 0.716 242 K HN 0.359 nan 8.250 nan 0.000 0.444 243 T N -0.017 114.511 114.554 -0.042 0.000 2.904 243 T HA 0.164 4.514 4.350 0.001 0.000 0.267 243 T C 2.352 177.022 174.700 -0.050 0.000 1.059 243 T CA 0.960 63.032 62.100 -0.047 0.000 1.137 243 T CB -0.284 68.553 68.868 -0.052 0.000 0.879 243 T HN 0.630 nan 8.240 nan 0.000 0.467 244 A N 1.429 124.195 122.820 -0.089 0.000 1.898 244 A HA 0.042 4.363 4.320 0.001 0.000 0.216 244 A C 2.216 179.698 177.584 -0.169 0.000 1.181 244 A CA 1.097 53.085 52.037 -0.082 0.000 0.620 244 A CB -0.722 18.160 19.000 -0.197 0.000 0.819 244 A HN 0.479 nan 8.150 nan 0.000 0.442 245 L N -0.808 120.252 121.223 -0.271 0.000 2.056 245 L HA -0.154 4.187 4.340 0.001 0.000 0.207 245 L C 3.061 179.877 176.870 -0.091 0.000 1.078 245 L CA 1.019 55.739 54.840 -0.200 0.000 0.749 245 L CB -0.669 41.279 42.059 -0.185 0.000 0.901 245 L HN 0.415 nan 8.230 nan 0.000 0.433 246 A N -0.205 122.584 122.820 -0.052 0.000 1.933 246 A HA -0.193 4.127 4.320 0.001 0.000 0.218 246 A C 2.385 180.006 177.584 0.061 0.000 1.175 246 A CA 2.282 54.336 52.037 0.028 0.000 0.628 246 A CB -0.911 18.104 19.000 0.026 0.000 0.814 246 A HN 0.366 nan 8.150 nan 0.000 0.444 247 T N 0.634 115.170 114.554 -0.030 0.000 2.635 247 T HA -0.167 4.184 4.350 0.001 0.000 0.267 247 T C 1.780 176.418 174.700 -0.103 0.000 1.040 247 T CA 1.738 63.784 62.100 -0.089 0.000 1.156 247 T CB -0.476 68.279 68.868 -0.188 0.000 0.863 247 T HN 0.389 nan 8.240 nan 0.000 0.430 248 L N 0.864 122.011 121.223 -0.127 0.000 2.127 248 L HA -0.132 4.208 4.340 0.001 0.000 0.211 248 L C 2.461 179.270 176.870 -0.102 0.000 1.089 248 L CA 1.041 55.803 54.840 -0.129 0.000 0.757 248 L CB -0.559 41.432 42.059 -0.113 0.000 0.899 248 L HN 0.188 nan 8.230 nan 0.000 0.434 249 D N -0.879 119.473 120.400 -0.080 0.000 2.144 249 D HA -0.161 4.479 4.640 0.001 0.000 0.199 249 D C 1.802 177.944 176.300 -0.263 0.000 0.984 249 D CA 1.273 55.182 54.000 -0.151 0.000 0.834 249 D CB -0.084 40.625 40.800 -0.152 0.000 0.955 249 D HN 0.470 nan 8.370 nan 0.000 0.465 250 H N -1.020 117.995 119.070 -0.091 0.000 2.529 250 H HA 0.139 4.695 4.556 0.001 0.000 0.277 250 H C 1.358 176.611 175.328 -0.125 0.000 1.004 250 H CA 0.868 56.862 56.048 -0.091 0.000 1.167 250 H CB 0.698 30.410 29.762 -0.083 0.000 1.445 250 H HN 0.221 nan 8.280 nan 0.000 0.554 251 T N -3.188 111.324 114.554 -0.070 0.000 2.980 251 T HA 0.094 4.444 4.350 0.001 0.000 0.252 251 T C 1.887 176.510 174.700 -0.128 0.000 0.962 251 T CA -0.394 61.628 62.100 -0.130 0.000 0.932 251 T CB 0.413 69.154 68.868 -0.212 0.000 1.188 251 T HN 0.049 nan 8.240 nan 0.000 0.500 252 R N 2.003 122.433 120.500 -0.117 0.000 2.117 252 R HA -0.004 4.337 4.340 0.001 0.000 0.243 252 R C -0.822 175.433 176.300 -0.075 0.000 1.143 252 R CA 1.928 57.968 56.100 -0.099 0.000 0.968 252 R CB -1.389 28.856 30.300 -0.092 0.000 0.863 252 R HN 0.397 nan 8.270 nan 0.000 0.444 253 P HA -0.107 nan 4.420 nan 0.000 0.222 253 P C 1.083 178.370 177.300 -0.021 0.000 1.147 253 P CA 1.445 64.523 63.100 -0.036 0.000 0.790 253 P CB -0.057 31.628 31.700 -0.024 0.000 0.780 254 T N -3.891 110.635 114.554 -0.046 0.000 3.023 254 T HA -0.026 4.324 4.350 0.001 0.000 0.266 254 T C 1.656 176.331 174.700 -0.042 0.000 1.093 254 T CA 0.673 62.747 62.100 -0.044 0.000 1.129 254 T CB -0.737 68.083 68.868 -0.080 0.000 0.899 254 T HN -0.119 nan 8.240 nan 0.000 0.491 255 I N 2.052 122.589 120.570 -0.055 0.000 2.584 255 I HA 0.174 4.345 4.170 0.001 0.000 0.255 255 I C 2.870 178.991 176.117 0.007 0.000 1.145 255 I CA 0.813 62.100 61.300 -0.022 0.000 1.462 255 I CB -1.749 36.230 38.000 -0.036 0.000 1.102 255 I HN 0.434 nan 8.210 nan 0.000 0.433 256 G N 1.102 109.898 108.800 -0.008 0.000 2.440 256 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 256 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 256 G C 1.852 176.749 174.900 -0.004 0.000 1.154 256 G CA 1.047 46.143 45.100 -0.006 0.000 0.767 256 G HN 0.459 nan 8.290 nan 0.000 0.552 257 A N 0.262 123.089 122.820 0.012 0.000 1.933 257 A HA -0.123 4.197 4.320 0.001 0.000 0.218 257 A C 2.302 179.899 177.584 0.021 0.000 1.175 257 A CA 2.095 54.153 52.037 0.035 0.000 0.628 257 A CB -0.510 18.534 19.000 0.073 0.000 0.814 257 A HN 0.503 nan 8.150 nan 0.000 0.444 258 Q N -0.555 119.255 119.800 0.015 0.000 2.079 258 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 258 Q C 2.130 178.136 176.000 0.011 0.000 0.974 258 Q CA 1.516 57.331 55.803 0.019 0.000 0.840 258 Q CB -0.324 28.437 28.738 0.037 0.000 0.898 258 Q HN 0.579 nan 8.270 nan 0.000 0.430 259 A N 0.087 122.910 122.820 0.004 0.000 1.898 259 A HA -0.084 4.236 4.320 0.001 0.000 0.216 259 A C 2.219 179.780 177.584 -0.038 0.000 1.181 259 A CA 1.231 53.256 52.037 -0.020 0.000 0.620 259 A CB -0.670 18.312 19.000 -0.031 0.000 0.819 259 A HN 0.291 nan 8.150 nan 0.000 0.442 260 V N 0.119 120.011 119.914 -0.037 0.000 2.282 260 V HA -0.252 3.868 4.120 0.001 0.000 0.249 260 V C 2.810 178.889 176.094 -0.025 0.000 1.057 260 V CA 2.124 64.397 62.300 -0.044 0.000 1.032 260 V CB -1.458 30.330 31.823 -0.058 0.000 0.645 260 V HN 0.616 nan 8.190 nan 0.000 0.447 261 G N -0.084 108.711 108.800 -0.009 0.000 2.459 261 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 261 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 261 G C 1.536 176.430 174.900 -0.011 0.000 1.183 261 G CA 1.221 46.319 45.100 -0.003 0.000 0.776 261 G HN 0.499 nan 8.290 nan 0.000 0.552 262 I N 1.571 122.132 120.570 -0.016 0.000 2.127 262 I HA -0.242 3.929 4.170 0.001 0.000 0.241 262 I C 3.344 179.445 176.117 -0.025 0.000 1.075 262 I CA 1.181 62.467 61.300 -0.023 0.000 1.334 262 I CB -0.456 37.526 38.000 -0.029 0.000 1.040 262 I HN 0.252 nan 8.210 nan 0.000 0.405 263 A N 0.293 123.093 122.820 -0.032 0.000 1.883 263 A HA -0.323 3.997 4.320 0.001 0.000 0.217 263 A C 2.268 179.842 177.584 -0.016 0.000 1.186 263 A CA 2.244 54.261 52.037 -0.034 0.000 0.624 263 A CB -0.771 18.196 19.000 -0.055 0.000 0.822 263 A HN 0.441 nan 8.150 nan 0.000 0.444 264 Q N -0.209 119.584 119.800 -0.012 0.000 2.061 264 Q HA -0.085 4.255 4.340 0.001 0.000 0.204 264 Q C 1.980 177.988 176.000 0.013 0.000 0.984 264 Q CA 2.387 58.191 55.803 0.002 0.000 0.846 264 Q CB -1.069 27.671 28.738 0.004 0.000 0.902 264 Q HN 0.524 nan 8.270 nan 0.000 0.421 265 G N -0.320 108.485 108.800 0.008 0.000 2.422 265 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 265 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 265 G C 1.463 176.380 174.900 0.028 0.000 1.146 265 G CA 1.025 46.134 45.100 0.016 0.000 0.769 265 G HN 0.537 nan 8.290 nan 0.000 0.547 266 A N 0.469 123.298 122.820 0.014 0.000 1.902 266 A HA 0.073 4.393 4.320 0.001 0.000 0.217 266 A C 2.358 179.983 177.584 0.067 0.000 1.181 266 A CA 1.672 53.722 52.037 0.022 0.000 0.623 266 A CB -0.450 18.547 19.000 -0.006 0.000 0.818 266 A HN 0.487 nan 8.150 nan 0.000 0.443 267 L N -0.065 121.188 121.223 0.049 0.000 2.056 267 L HA -0.145 4.196 4.340 0.001 0.000 0.207 267 L C 1.631 178.546 176.870 0.074 0.000 1.078 267 L CA 2.474 57.350 54.840 0.059 0.000 0.749 267 L CB -0.574 41.505 42.059 0.034 0.000 0.901 267 L HN 0.309 nan 8.230 nan 0.000 0.433 268 D N 0.222 120.662 120.400 0.066 0.000 2.104 268 D HA -0.187 4.453 4.640 0.001 0.000 0.194 268 D C 2.245 178.611 176.300 0.109 0.000 0.994 268 D CA 1.665 55.707 54.000 0.070 0.000 0.830 268 D CB -0.375 40.458 40.800 0.056 0.000 0.959 268 D HN 0.505 nan 8.370 nan 0.000 0.452 269 A N 1.020 123.931 122.820 0.152 0.000 1.908 269 A HA -0.119 4.201 4.320 0.001 0.000 0.218 269 A C 2.307 180.093 177.584 0.336 0.000 1.181 269 A CA 2.609 54.813 52.037 0.278 0.000 0.627 269 A CB -0.762 18.409 19.000 0.285 0.000 0.818 269 A HN 0.262 nan 8.150 nan 0.000 0.445 270 A N -0.402 122.594 122.820 0.293 0.000 1.897 270 A HA 0.029 4.350 4.320 0.001 0.000 0.215 270 A C 2.114 179.733 177.584 0.058 0.000 1.181 270 A CA 1.286 53.449 52.037 0.210 0.000 0.620 270 A CB -0.548 18.574 19.000 0.203 0.000 0.821 270 A HN 0.481 nan 8.150 nan 0.000 0.443 271 I N -0.044 120.565 120.570 0.065 0.000 2.127 271 I HA -0.323 3.847 4.170 0.001 0.000 0.241 271 I C 3.010 179.129 176.117 0.002 0.000 1.075 271 I CA 1.244 62.562 61.300 0.028 0.000 1.334 271 I CB -0.367 37.654 38.000 0.035 0.000 1.040 271 I HN 0.356 nan 8.210 nan 0.000 0.405 272 A N -0.074 122.763 122.820 0.028 0.000 1.883 272 A HA -0.296 4.024 4.320 0.001 0.000 0.217 272 A C 2.309 179.863 177.584 -0.051 0.000 1.186 272 A CA 1.827 53.871 52.037 0.012 0.000 0.624 272 A CB -1.099 17.941 19.000 0.066 0.000 0.822 272 A HN 0.539 nan 8.150 nan 0.000 0.444 273 Y N 1.498 121.645 120.300 -0.254 0.000 2.184 273 Y HA -0.185 4.366 4.550 0.000 0.000 0.290 273 Y C 2.934 178.604 175.900 -0.385 0.000 1.129 273 Y CA 2.527 60.335 58.100 -0.486 0.000 1.144 273 Y CB -0.524 37.165 38.460 -1.286 0.000 0.995 273 Y HN 0.442 nan 8.280 nan 0.000 0.513 274 T N -2.217 112.199 114.554 -0.230 0.000 2.915 274 T HA -0.127 4.223 4.350 0.001 0.000 0.269 274 T C 1.699 176.286 174.700 -0.188 0.000 1.071 274 T CA 1.434 63.415 62.100 -0.198 0.000 1.132 274 T CB -0.306 68.521 68.868 -0.068 0.000 0.878 274 T HN 0.290 nan 8.240 nan 0.000 0.479 275 K N 0.511 120.819 120.400 -0.154 0.000 2.148 275 K HA 0.006 4.326 4.320 0.001 0.000 0.204 275 K C 2.435 178.938 176.600 -0.162 0.000 1.050 275 K CA 1.117 57.331 56.287 -0.121 0.000 0.942 275 K CB 0.067 32.522 32.500 -0.075 0.000 0.724 275 K HN 0.302 nan 8.250 nan 0.000 0.446 276 E N 0.440 120.493 120.200 -0.245 0.000 2.276 276 E HA -0.037 4.314 4.350 0.001 0.000 0.193 276 E C 0.420 176.824 176.600 -0.327 0.000 0.983 276 E CA 0.344 56.594 56.400 -0.249 0.000 0.861 276 E CB 0.127 29.688 29.700 -0.231 0.000 0.817 276 E HN -0.005 nan 8.360 nan 0.000 0.485 277 R N 2.273 122.466 120.500 -0.511 0.000 2.267 277 R HA 0.115 4.456 4.340 0.001 0.000 0.319 277 R C -0.536 175.616 176.300 -0.247 0.000 1.067 277 R CA 0.147 55.953 56.100 -0.491 0.000 0.936 277 R CB 0.154 29.948 30.300 -0.844 0.000 1.006 277 R HN -0.273 nan 8.270 nan 0.000 0.452 278 K N 3.786 124.088 120.400 -0.164 0.000 2.182 278 K HA 0.359 4.680 4.320 0.001 0.000 0.262 278 K C -0.646 175.895 176.600 -0.098 0.000 0.957 278 K CA -0.926 55.301 56.287 -0.100 0.000 0.842 278 K CB 1.789 34.242 32.500 -0.078 0.000 1.099 278 K HN 0.498 nan 8.250 nan 0.000 0.438 279 Q N 1.707 121.465 119.800 -0.071 0.000 2.379 279 Q HA 0.304 4.644 4.340 0.001 0.000 0.278 279 Q C -0.566 175.408 176.000 -0.042 0.000 1.068 279 Q CA -0.687 55.000 55.803 -0.194 0.000 0.816 279 Q CB 1.646 30.241 28.738 -0.238 0.000 1.387 279 Q HN 0.634 nan 8.270 nan 0.000 0.413 280 F N 0.401 120.337 119.950 -0.023 0.000 3.057 280 F HA -0.254 4.273 4.527 0.001 0.000 0.287 280 F C 1.090 176.874 175.800 -0.025 0.000 0.834 280 F CA 1.176 59.162 58.000 -0.023 0.000 1.147 280 F CB -2.008 36.978 39.000 -0.024 0.000 1.245 280 F HN 0.911 nan 8.300 nan 0.000 0.509 281 G N 0.072 108.908 108.800 0.059 0.000 2.143 281 G HA2 -0.269 3.691 3.960 0.001 0.000 0.249 281 G HA3 -0.269 3.691 3.960 0.001 0.000 0.249 281 G C 0.161 175.078 174.900 0.027 0.000 0.981 281 G CA 0.293 45.412 45.100 0.032 0.000 0.665 281 G HN 1.005 nan 8.290 nan 0.000 0.528 282 R N -1.620 118.903 120.500 0.038 0.000 2.710 282 R HA 0.663 5.003 4.340 0.001 0.000 0.270 282 R C -3.405 172.895 176.300 0.000 0.000 1.021 282 R CA -2.194 53.915 56.100 0.016 0.000 0.889 282 R CB 0.787 31.101 30.300 0.024 0.000 1.243 282 R HN 0.009 nan 8.270 nan 0.000 0.464 283 P HA -0.108 nan 4.420 nan 0.000 0.265 283 P C 1.145 178.428 177.300 -0.028 0.000 1.187 283 P CA -0.187 62.880 63.100 -0.054 0.000 0.766 283 P CB 0.650 32.313 31.700 -0.061 0.000 0.820 284 V N 1.059 120.947 119.914 -0.043 0.000 2.720 284 V HA -0.212 3.909 4.120 0.001 0.000 0.256 284 V C 1.718 177.807 176.094 -0.008 0.000 1.082 284 V CA 2.106 64.405 62.300 -0.000 0.000 1.101 284 V CB -1.803 30.026 31.823 0.009 0.000 0.693 284 V HN 0.587 nan 8.190 nan 0.000 0.479 285 S N 0.049 115.731 115.700 -0.030 0.000 2.481 285 S HA -0.153 4.317 4.470 0.001 0.000 0.231 285 S C 1.290 175.883 174.600 -0.012 0.000 0.996 285 S CA 1.173 59.362 58.200 -0.018 0.000 0.942 285 S CB -0.652 62.532 63.200 -0.026 0.000 0.768 285 S HN 0.591 nan 8.310 nan 0.000 0.520 286 D N 2.209 122.600 120.400 -0.016 0.000 2.378 286 D HA 0.094 4.735 4.640 0.001 0.000 0.227 286 D C -0.043 176.237 176.300 -0.033 0.000 1.012 286 D CA 0.373 54.362 54.000 -0.018 0.000 0.905 286 D CB -0.297 40.494 40.800 -0.014 0.000 0.895 286 D HN 0.449 nan 8.370 nan 0.000 0.532 287 N N 0.926 119.605 118.700 -0.035 0.000 2.472 287 N HA 0.012 4.753 4.740 0.001 0.000 0.277 287 N C 0.929 176.379 175.510 -0.100 0.000 1.081 287 N CA -0.079 52.930 53.050 -0.067 0.000 0.973 287 N CB 1.710 40.165 38.487 -0.053 0.000 1.105 287 N HN 0.119 nan 8.380 nan 0.000 0.470 288 Q N 2.210 121.904 119.800 -0.177 0.000 2.167 288 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 288 Q C 1.673 177.433 176.000 -0.399 0.000 0.970 288 Q CA 1.570 57.178 55.803 -0.325 0.000 0.855 288 Q CB -0.148 28.309 28.738 -0.468 0.000 0.911 288 Q HN 0.853 nan 8.270 nan 0.000 0.438 289 G N -0.046 108.595 108.800 -0.266 0.000 2.442 289 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 289 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 289 G C 1.371 176.261 174.900 -0.017 0.000 1.141 289 G CA 1.083 46.099 45.100 -0.140 0.000 0.763 289 G HN 0.300 nan 8.290 nan 0.000 0.554 290 V N 0.379 120.284 119.914 -0.014 0.000 2.379 290 V HA -0.198 3.922 4.120 0.001 0.000 0.245 290 V C 2.868 179.005 176.094 0.072 0.000 1.044 290 V CA 2.099 64.418 62.300 0.032 0.000 1.036 290 V CB -0.612 31.223 31.823 0.020 0.000 0.664 290 V HN 0.423 nan 8.190 nan 0.000 0.453 291 Q N -0.732 119.110 119.800 0.072 0.000 2.061 291 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 291 Q C 2.228 178.409 176.000 0.301 0.000 0.984 291 Q CA 1.901 57.796 55.803 0.154 0.000 0.846 291 Q CB -0.282 28.543 28.738 0.147 0.000 0.902 291 Q HN 0.531 nan 8.270 nan 0.000 0.421 292 F N 0.388 120.340 119.950 0.004 0.000 2.134 292 F HA -0.149 4.379 4.527 0.001 0.000 0.299 292 F C 2.273 178.077 175.800 0.007 0.000 1.097 292 F CA 0.938 58.941 58.000 0.005 0.000 1.264 292 F CB -0.735 38.267 39.000 0.003 0.000 1.001 292 F HN 0.123 nan 8.300 nan 0.000 0.479 293 M N -0.449 119.275 119.600 0.206 0.000 2.086 293 M HA -0.216 4.264 4.480 0.001 0.000 0.261 293 M C 2.086 178.434 176.300 0.081 0.000 1.067 293 M CA 1.721 57.088 55.300 0.112 0.000 1.116 293 M CB -0.345 32.308 32.600 0.088 0.000 1.348 293 M HN 0.146 nan 8.290 nan 0.000 0.407 294 L N 0.007 121.281 121.223 0.086 0.000 2.046 294 L HA -0.181 4.160 4.340 0.001 0.000 0.208 294 L C 2.770 179.667 176.870 0.045 0.000 1.077 294 L CA 1.272 56.149 54.840 0.062 0.000 0.747 294 L CB -1.055 41.042 42.059 0.063 0.000 0.896 294 L HN 0.410 nan 8.230 nan 0.000 0.432 295 A N -0.047 122.801 122.820 0.047 0.000 1.877 295 A HA -0.247 4.074 4.320 0.001 0.000 0.216 295 A C 1.940 179.517 177.584 -0.012 0.000 1.186 295 A CA 2.070 54.108 52.037 0.002 0.000 0.620 295 A CB -0.584 18.387 19.000 -0.049 0.000 0.822 295 A HN 0.361 nan 8.150 nan 0.000 0.443 296 D N -0.305 120.092 120.400 -0.004 0.000 2.104 296 D HA -0.175 4.465 4.640 0.001 0.000 0.194 296 D C 2.026 178.325 176.300 -0.001 0.000 0.994 296 D CA 1.720 55.717 54.000 -0.005 0.000 0.830 296 D CB -0.405 40.400 40.800 0.008 0.000 0.959 296 D HN 0.528 nan 8.370 nan 0.000 0.452 297 M N 0.649 120.252 119.600 0.006 0.000 2.065 297 M HA -0.151 4.329 4.480 0.001 0.000 0.259 297 M C 2.388 178.684 176.300 -0.006 0.000 1.069 297 M CA 1.806 57.105 55.300 -0.003 0.000 1.110 297 M CB -0.312 32.295 32.600 0.011 0.000 1.328 297 M HN -0.018 nan 8.290 nan 0.000 0.405 298 A N 0.125 122.947 122.820 0.004 0.000 1.908 298 A HA -0.222 4.098 4.320 0.001 0.000 0.218 298 A C 2.249 179.834 177.584 0.002 0.000 1.181 298 A CA 2.027 54.066 52.037 0.003 0.000 0.627 298 A CB -0.825 18.180 19.000 0.009 0.000 0.818 298 A HN 0.620 nan 8.150 nan 0.000 0.445 299 M N -0.426 119.175 119.600 0.001 0.000 2.086 299 M HA -0.202 4.278 4.480 0.001 0.000 0.261 299 M C 1.920 178.241 176.300 0.034 0.000 1.067 299 M CA 2.225 57.530 55.300 0.009 0.000 1.116 299 M CB -0.245 32.354 32.600 -0.002 0.000 1.348 299 M HN 0.337 nan 8.290 nan 0.000 0.407 300 K N 0.320 120.737 120.400 0.028 0.000 2.097 300 K HA -0.071 4.249 4.320 0.001 0.000 0.205 300 K C 1.870 178.480 176.600 0.016 0.000 1.050 300 K CA 1.529 57.843 56.287 0.044 0.000 0.938 300 K CB -0.302 32.174 32.500 -0.040 0.000 0.718 300 K HN 0.444 nan 8.250 nan 0.000 0.442 301 I N 1.052 121.610 120.570 -0.020 0.000 2.226 301 I HA -0.269 3.902 4.170 0.001 0.000 0.245 301 I C 2.519 178.627 176.117 -0.014 0.000 1.100 301 I CA 1.224 62.504 61.300 -0.034 0.000 1.374 301 I CB -0.112 37.869 38.000 -0.031 0.000 1.057 301 I HN 0.173 nan 8.210 nan 0.000 0.413 302 E N 1.303 121.504 120.200 0.001 0.000 2.107 302 E HA -0.138 4.213 4.350 0.001 0.000 0.191 302 E C 2.103 178.704 176.600 0.001 0.000 0.982 302 E CA 1.441 57.834 56.400 -0.011 0.000 0.809 302 E CB -0.155 29.544 29.700 -0.002 0.000 0.756 302 E HN 0.379 nan 8.360 nan 0.000 0.459 303 A N 0.965 123.824 122.820 0.065 0.000 1.908 303 A HA -0.117 4.203 4.320 0.001 0.000 0.218 303 A C 2.456 180.134 177.584 0.157 0.000 1.181 303 A CA 2.292 54.390 52.037 0.102 0.000 0.627 303 A CB -1.103 18.002 19.000 0.174 0.000 0.818 303 A HN 0.394 nan 8.150 nan 0.000 0.445 304 A N -0.436 122.549 122.820 0.275 0.000 1.898 304 A HA -0.138 4.182 4.320 0.001 0.000 0.216 304 A C 2.244 179.829 177.584 0.002 0.000 1.181 304 A CA 1.715 53.911 52.037 0.266 0.000 0.620 304 A CB -0.506 18.534 19.000 0.067 0.000 0.819 304 A HN 0.586 nan 8.150 nan 0.000 0.442 305 R N -0.191 120.234 120.500 -0.125 0.000 2.080 305 R HA -0.112 4.228 4.340 0.001 0.000 0.236 305 R C 1.997 177.952 176.300 -0.574 0.000 1.137 305 R CA 1.825 57.692 56.100 -0.389 0.000 0.943 305 R CB -0.499 29.583 30.300 -0.363 0.000 0.846 305 R HN 0.495 nan 8.270 nan 0.000 0.431 306 L N 0.253 121.291 121.223 -0.309 0.000 2.042 306 L HA -0.212 4.129 4.340 0.001 0.000 0.210 306 L C 2.841 179.650 176.870 -0.101 0.000 1.076 306 L CA 1.600 56.332 54.840 -0.181 0.000 0.749 306 L CB -0.356 41.663 42.059 -0.066 0.000 0.893 306 L HN 0.371 nan 8.230 nan 0.000 0.432 307 M N -0.708 118.842 119.600 -0.084 0.000 2.175 307 M HA -0.168 4.312 4.480 0.001 0.000 0.264 307 M C 2.180 178.461 176.300 -0.031 0.000 1.063 307 M CA 1.368 56.636 55.300 -0.053 0.000 1.119 307 M CB 0.044 32.598 32.600 -0.077 0.000 1.377 307 M HN -0.002 nan 8.290 nan 0.000 0.415 308 V N 0.077 119.957 119.914 -0.057 0.000 2.255 308 V HA -0.317 3.804 4.120 0.001 0.000 0.247 308 V C 2.213 178.378 176.094 0.119 0.000 1.051 308 V CA 1.899 64.194 62.300 -0.008 0.000 1.018 308 V CB -1.049 30.744 31.823 -0.050 0.000 0.641 308 V HN 0.464 nan 8.190 nan 0.000 0.445 309 Y N -0.036 120.265 120.300 0.001 0.000 2.242 309 Y HA -0.124 4.427 4.550 0.001 0.000 0.291 309 Y C 2.906 178.810 175.900 0.006 0.000 1.137 309 Y CA 1.068 59.169 58.100 0.003 0.000 1.181 309 Y CB -1.332 37.138 38.460 0.015 0.000 0.989 309 Y HN 0.273 nan 8.280 nan 0.000 0.527 310 S N -0.005 115.789 115.700 0.157 0.000 2.356 310 S HA -0.176 4.295 4.470 0.001 0.000 0.223 310 S C 2.385 177.017 174.600 0.054 0.000 1.032 310 S CA 1.186 59.438 58.200 0.087 0.000 1.005 310 S CB -0.535 62.696 63.200 0.052 0.000 0.867 310 S HN 0.419 nan 8.310 nan 0.000 0.449 311 A N 1.627 124.467 122.820 0.033 0.000 1.892 311 A HA 0.065 4.386 4.320 0.001 0.000 0.218 311 A C 2.504 180.086 177.584 -0.003 0.000 1.188 311 A CA 2.172 54.208 52.037 -0.002 0.000 0.631 311 A CB -1.546 17.437 19.000 -0.028 0.000 0.822 311 A HN 0.812 nan 8.150 nan 0.000 0.447 312 A N -0.236 122.603 122.820 0.032 0.000 1.883 312 A HA 0.110 4.431 4.320 0.001 0.000 0.217 312 A C 2.550 180.151 177.584 0.028 0.000 1.186 312 A CA 2.420 54.474 52.037 0.027 0.000 0.624 312 A CB -1.154 17.880 19.000 0.057 0.000 0.822 312 A HN 1.174 nan 8.150 nan 0.000 0.444 313 A N -0.421 122.427 122.820 0.047 0.000 1.902 313 A HA -0.170 4.150 4.320 0.001 0.000 0.217 313 A C 2.263 179.865 177.584 0.030 0.000 1.181 313 A CA 1.627 53.692 52.037 0.046 0.000 0.623 313 A CB -0.443 18.592 19.000 0.059 0.000 0.818 313 A HN 0.571 nan 8.150 nan 0.000 0.443 314 R N -0.634 119.877 120.500 0.018 0.000 2.066 314 R HA -0.016 4.324 4.340 0.001 0.000 0.232 314 R C 2.548 178.835 176.300 -0.022 0.000 1.131 314 R CA 1.151 57.253 56.100 0.004 0.000 0.955 314 R CB -0.508 29.795 30.300 0.005 0.000 0.851 314 R HN 0.489 nan 8.270 nan 0.000 0.432 315 A N 1.581 124.359 122.820 -0.070 0.000 1.917 315 A HA -0.271 4.050 4.320 0.001 0.000 0.219 315 A C 2.076 179.640 177.584 -0.033 0.000 1.182 315 A CA 1.910 53.830 52.037 -0.196 0.000 0.633 315 A CB -0.533 18.265 19.000 -0.337 0.000 0.819 315 A HN 0.537 nan 8.150 nan 0.000 0.448 316 E N -0.482 119.751 120.200 0.055 0.000 2.152 316 E HA -0.153 4.198 4.350 0.001 0.000 0.192 316 E C 2.078 178.733 176.600 0.091 0.000 0.983 316 E CA 1.221 57.693 56.400 0.120 0.000 0.818 316 E CB -0.243 29.509 29.700 0.087 0.000 0.758 316 E HN 0.497 nan 8.360 nan 0.000 0.467 317 R N 1.299 121.834 120.500 0.057 0.000 2.275 317 R HA 0.211 4.551 4.340 0.001 0.000 0.199 317 R C 1.278 177.605 176.300 0.046 0.000 0.989 317 R CA 1.330 57.457 56.100 0.045 0.000 1.016 317 R CB -1.123 29.195 30.300 0.031 0.000 0.918 317 R HN 0.479 nan 8.270 nan 0.000 0.473 324 F N 1.713 121.646 119.950 -0.028 0.000 2.075 324 F HA 0.112 4.640 4.527 0.001 0.000 0.297 324 F C 2.189 177.972 175.800 -0.029 0.000 1.113 324 F CA 2.119 60.104 58.000 -0.024 0.000 1.218 324 F CB -0.061 38.925 39.000 -0.023 0.000 0.984 324 F HN 0.108 nan 8.300 nan 0.000 0.472 325 I N -0.258 120.306 120.570 -0.010 0.000 2.315 325 I HA -0.209 3.962 4.170 0.001 0.000 0.248 325 I C 2.414 178.420 176.117 -0.185 0.000 1.117 325 I CA 1.507 62.740 61.300 -0.113 0.000 1.404 325 I CB -0.794 37.241 38.000 0.059 0.000 1.071 325 I HN 0.136 nan 8.210 nan 0.000 0.419 326 S N 0.588 116.209 115.700 -0.132 0.000 2.359 326 S HA -0.188 4.282 4.470 0.001 0.000 0.224 326 S C 2.171 176.683 174.600 -0.146 0.000 1.035 326 S CA 1.431 59.556 58.200 -0.125 0.000 1.018 326 S CB -0.624 62.506 63.200 -0.116 0.000 0.876 326 S HN 0.667 nan 8.310 nan 0.000 0.448 327 A N 1.214 123.923 122.820 -0.184 0.000 1.898 327 A HA 0.207 4.528 4.320 0.001 0.000 0.216 327 A C 2.331 179.785 177.584 -0.217 0.000 1.181 327 A CA 1.607 53.541 52.037 -0.172 0.000 0.620 327 A CB -1.045 17.863 19.000 -0.153 0.000 0.819 327 A HN 0.511 nan 8.150 nan 0.000 0.442 328 A N 0.533 123.116 122.820 -0.396 0.000 1.877 328 A HA -0.127 4.193 4.320 0.001 0.000 0.216 328 A C 2.553 180.046 177.584 -0.153 0.000 1.186 328 A CA 2.530 54.337 52.037 -0.384 0.000 0.620 328 A CB -1.116 17.428 19.000 -0.760 0.000 0.822 328 A HN 1.029 nan 8.150 nan 0.000 0.443 329 S N -0.273 115.344 115.700 -0.138 0.000 2.370 329 S HA -0.222 4.248 4.470 0.001 0.000 0.226 329 S C 2.031 176.633 174.600 0.004 0.000 1.033 329 S CA 1.653 59.831 58.200 -0.038 0.000 1.011 329 S CB -0.311 62.860 63.200 -0.048 0.000 0.852 329 S HN 0.484 nan 8.310 nan 0.000 0.457 330 K N 0.838 121.218 120.400 -0.033 0.000 2.031 330 K HA -0.010 4.310 4.320 0.001 0.000 0.205 330 K C 2.503 179.099 176.600 -0.007 0.000 1.049 330 K CA 1.308 57.582 56.287 -0.021 0.000 0.939 330 K CB -1.128 31.349 32.500 -0.038 0.000 0.717 330 K HN 0.513 nan 8.250 nan 0.000 0.438 331 C N 0.751 120.045 119.300 -0.010 0.000 2.432 331 C HA -0.107 4.353 4.460 0.001 0.000 0.277 331 C C 2.652 177.665 174.990 0.038 0.000 1.249 331 C CA 0.846 59.867 59.018 0.004 0.000 1.725 331 C CB -1.332 26.405 27.740 -0.004 0.000 2.028 331 C HN 0.567 nan 8.230 nan 0.000 0.477 332 F N 1.705 121.607 119.950 -0.080 0.000 2.075 332 F HA -0.000 4.527 4.527 0.001 0.000 0.297 332 F C 2.375 178.141 175.800 -0.057 0.000 1.113 332 F CA 1.975 59.935 58.000 -0.066 0.000 1.218 332 F CB -0.459 38.496 39.000 -0.074 0.000 0.984 332 F HN 0.246 nan 8.300 nan 0.000 0.472 333 A N -0.103 122.681 122.820 -0.060 0.000 1.940 333 A HA -0.232 4.089 4.320 0.001 0.000 0.219 333 A C 2.284 179.763 177.584 -0.175 0.000 1.176 333 A CA 2.263 54.209 52.037 -0.151 0.000 0.631 333 A CB -1.345 17.629 19.000 -0.043 0.000 0.814 333 A HN 0.550 nan 8.150 nan 0.000 0.446 334 S N -0.145 115.487 115.700 -0.115 0.000 2.387 334 S HA -0.136 4.334 4.470 0.001 0.000 0.226 334 S C 1.434 175.956 174.600 -0.131 0.000 1.026 334 S CA 1.197 59.340 58.200 -0.096 0.000 0.972 334 S CB -0.458 62.712 63.200 -0.050 0.000 0.814 334 S HN 0.474 nan 8.310 nan 0.000 0.477 335 D N 1.808 122.112 120.400 -0.160 0.000 2.117 335 D HA -0.040 4.600 4.640 0.001 0.000 0.197 335 D C 2.135 178.296 176.300 -0.232 0.000 0.987 335 D CA 1.015 54.913 54.000 -0.170 0.000 0.829 335 D CB -0.638 40.070 40.800 -0.152 0.000 0.961 335 D HN 0.305 nan 8.370 nan 0.000 0.460 336 V N 1.335 121.023 119.914 -0.377 0.000 2.287 336 V HA -0.260 3.860 4.120 0.001 0.000 0.248 336 V C 2.506 178.480 176.094 -0.201 0.000 1.053 336 V CA 1.931 64.017 62.300 -0.357 0.000 1.027 336 V CB -0.810 30.700 31.823 -0.522 0.000 0.646 336 V HN 0.203 nan 8.190 nan 0.000 0.447 337 A N -0.857 121.863 122.820 -0.167 0.000 1.933 337 A HA -0.260 4.060 4.320 0.001 0.000 0.218 337 A C 2.147 179.677 177.584 -0.091 0.000 1.175 337 A CA 2.313 54.285 52.037 -0.108 0.000 0.628 337 A CB -0.535 18.412 19.000 -0.088 0.000 0.814 337 A HN 0.474 nan 8.150 nan 0.000 0.444 338 M N 0.015 119.557 119.600 -0.096 0.000 2.080 338 M HA -0.161 4.320 4.480 0.001 0.000 0.260 338 M C 1.930 178.191 176.300 -0.065 0.000 1.068 338 M CA 2.332 57.586 55.300 -0.077 0.000 1.109 338 M CB -0.468 32.086 32.600 -0.076 0.000 1.342 338 M HN 0.600 nan 8.290 nan 0.000 0.405 339 E N -0.914 119.241 120.200 -0.076 0.000 2.038 339 E HA -0.196 4.154 4.350 0.001 0.000 0.195 339 E C 1.808 178.382 176.600 -0.043 0.000 1.000 339 E CA 2.031 58.397 56.400 -0.058 0.000 0.803 339 E CB -0.172 29.485 29.700 -0.073 0.000 0.750 339 E HN 0.379 nan 8.360 nan 0.000 0.448 340 V N 1.127 121.008 119.914 -0.055 0.000 2.332 340 V HA -0.293 3.827 4.120 0.001 0.000 0.248 340 V C 2.712 178.794 176.094 -0.020 0.000 1.055 340 V CA 2.326 64.606 62.300 -0.034 0.000 1.038 340 V CB -1.027 30.770 31.823 -0.044 0.000 0.651 340 V HN 0.594 nan 8.190 nan 0.000 0.450 341 T N -3.164 111.370 114.554 -0.034 0.000 2.857 341 T HA -0.182 4.168 4.350 0.001 0.000 0.266 341 T C 1.807 176.492 174.700 -0.025 0.000 1.048 341 T CA 1.795 63.874 62.100 -0.034 0.000 1.139 341 T CB -0.717 68.121 68.868 -0.050 0.000 0.874 341 T HN 0.443 nan 8.240 nan 0.000 0.455 342 T N 2.202 116.743 114.554 -0.021 0.000 2.720 342 T HA -0.115 4.235 4.350 0.001 0.000 0.268 342 T C 1.661 176.370 174.700 0.015 0.000 1.037 342 T CA 1.614 63.711 62.100 -0.004 0.000 1.144 342 T CB -0.593 68.272 68.868 -0.006 0.000 0.864 342 T HN 0.424 nan 8.240 nan 0.000 0.444 343 D N 1.208 121.619 120.400 0.017 0.000 2.144 343 D HA 0.028 4.668 4.640 0.001 0.000 0.200 343 D C 2.345 178.682 176.300 0.063 0.000 0.978 343 D CA 1.130 55.152 54.000 0.037 0.000 0.833 343 D CB -0.458 40.362 40.800 0.034 0.000 0.961 343 D HN 0.413 nan 8.370 nan 0.000 0.470 344 A N 0.622 123.474 122.820 0.054 0.000 1.898 344 A HA -0.117 4.203 4.320 0.001 0.000 0.216 344 A C 2.524 180.173 177.584 0.109 0.000 1.181 344 A CA 1.069 53.166 52.037 0.101 0.000 0.620 344 A CB -0.742 18.294 19.000 0.059 0.000 0.819 344 A HN 0.127 nan 8.150 nan 0.000 0.442 345 V N -0.047 119.873 119.914 0.010 0.000 2.255 345 V HA -0.335 3.785 4.120 0.001 0.000 0.247 345 V C 2.764 178.913 176.094 0.091 0.000 1.051 345 V CA 2.488 64.784 62.300 -0.006 0.000 1.018 345 V CB -0.843 30.982 31.823 0.003 0.000 0.641 345 V HN 0.700 nan 8.190 nan 0.000 0.445 346 Q N -0.051 119.802 119.800 0.088 0.000 2.112 346 Q HA -0.194 4.146 4.340 0.001 0.000 0.206 346 Q C 1.943 178.013 176.000 0.117 0.000 0.987 346 Q CA 1.964 57.821 55.803 0.089 0.000 0.858 346 Q CB -0.497 28.280 28.738 0.065 0.000 0.905 346 Q HN 0.653 nan 8.270 nan 0.000 0.420 347 L N -1.139 120.174 121.223 0.150 0.000 2.395 347 L HA -0.028 4.312 4.340 0.001 0.000 0.218 347 L C 1.295 178.258 176.870 0.155 0.000 1.130 347 L CA 0.219 55.147 54.840 0.145 0.000 0.826 347 L CB -0.181 41.958 42.059 0.132 0.000 0.941 347 L HN 0.197 nan 8.230 nan 0.000 0.451 348 F N 0.164 120.061 119.950 -0.087 0.000 2.780 348 F HA 0.177 4.704 4.527 0.000 0.000 0.299 348 F C 1.869 177.606 175.800 -0.105 0.000 1.146 348 F CA 0.537 58.337 58.000 -0.334 0.000 1.428 348 F CB -0.476 38.173 39.000 -0.586 0.000 1.115 348 F HN 0.149 nan 8.300 nan 0.000 0.583 349 G N 0.519 109.415 108.800 0.160 0.000 2.566 349 G HA2 -0.331 3.630 3.960 0.001 0.000 0.280 349 G HA3 -0.331 3.630 3.960 0.001 0.000 0.280 349 G C 1.370 176.333 174.900 0.105 0.000 1.225 349 G CA -0.080 45.091 45.100 0.119 0.000 0.966 349 G HN 0.520 nan 8.290 nan 0.000 0.560 350 G N -1.282 107.553 108.800 0.059 0.000 2.469 350 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 350 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 350 G C 1.598 176.539 174.900 0.069 0.000 1.150 350 G CA 1.878 46.987 45.100 0.015 0.000 0.763 350 G HN 0.708 nan 8.290 nan 0.000 0.561 351 Y N 1.051 121.410 120.300 0.099 0.000 2.256 351 Y HA -0.109 4.441 4.550 0.001 0.000 0.288 351 Y C 3.028 178.959 175.900 0.053 0.000 1.155 351 Y CA 0.497 58.667 58.100 0.116 0.000 1.203 351 Y CB -0.083 38.397 38.460 0.034 0.000 0.980 351 Y HN 0.270 nan 8.280 nan 0.000 0.530 352 G N -1.555 107.329 108.800 0.141 0.000 2.448 352 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 352 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 352 G C 1.148 176.071 174.900 0.037 0.000 1.127 352 G CA 0.596 45.666 45.100 -0.050 0.000 0.766 352 G HN 0.479 nan 8.290 nan 0.000 0.552 353 Y N 2.075 122.375 120.300 0.001 0.000 2.490 353 Y HA 0.228 4.778 4.550 0.000 0.000 0.281 353 Y C 1.443 177.353 175.900 0.016 0.000 1.174 353 Y CA 0.375 58.472 58.100 -0.005 0.000 1.295 353 Y CB 0.030 38.486 38.460 -0.007 0.000 1.062 353 Y HN 0.183 nan 8.280 nan 0.000 0.522 354 T N -3.609 111.003 114.554 0.096 0.000 2.932 354 T HA 0.232 4.582 4.350 0.001 0.000 0.289 354 T C 0.577 175.300 174.700 0.038 0.000 1.039 354 T CA -0.794 61.356 62.100 0.083 0.000 1.024 354 T CB 1.736 70.733 68.868 0.215 0.000 1.090 354 T HN 0.237 nan 8.240 nan 0.000 0.496 355 Q N 0.016 119.817 119.800 0.000 0.000 2.472 355 Q HA -0.023 4.317 4.340 0.001 0.000 0.208 355 Q C 0.742 176.715 176.000 -0.046 0.000 0.958 355 Q CA 0.589 56.371 55.803 -0.034 0.000 0.932 355 Q CB -0.053 28.658 28.738 -0.045 0.000 1.007 355 Q HN 0.672 nan 8.270 nan 0.000 0.508 356 D N -0.001 120.389 120.400 -0.016 0.000 2.218 356 D HA -0.075 4.566 4.640 0.001 0.000 0.204 356 D C -0.090 175.934 176.300 -0.460 0.000 0.976 356 D CA 1.099 54.988 54.000 -0.185 0.000 0.853 356 D CB 0.089 40.821 40.800 -0.113 0.000 0.939 356 D HN 0.075 nan 8.370 nan 0.000 0.481 357 F N -0.733 119.166 119.950 -0.085 0.000 2.575 357 F HA 0.327 4.854 4.527 0.000 0.000 0.330 357 F C -1.453 174.212 175.800 -0.224 0.000 1.056 357 F CA -2.152 55.743 58.000 -0.175 0.000 0.964 357 F CB 1.672 40.490 39.000 -0.302 0.000 1.258 357 F HN -0.310 nan 8.300 nan 0.000 0.484 358 P HA -0.001 nan 4.420 nan 0.000 0.257 358 P C 1.169 178.374 177.300 -0.158 0.000 1.241 358 P CA 0.645 63.688 63.100 -0.096 0.000 0.816 358 P CB 0.218 31.885 31.700 -0.055 0.000 1.150 359 V N -1.352 118.385 119.914 -0.296 0.000 2.594 359 V HA -0.162 3.958 4.120 0.001 0.000 0.253 359 V C 2.463 178.436 176.094 -0.201 0.000 1.069 359 V CA 1.867 63.988 62.300 -0.298 0.000 1.082 359 V CB -1.358 30.150 31.823 -0.525 0.000 0.680 359 V HN 0.029 nan 8.190 nan 0.000 0.469 360 E N 1.699 121.781 120.200 -0.197 0.000 2.051 360 E HA -0.288 4.062 4.350 0.001 0.000 0.192 360 E C 2.445 178.967 176.600 -0.130 0.000 0.991 360 E CA 1.993 58.297 56.400 -0.160 0.000 0.799 360 E CB -0.357 29.240 29.700 -0.172 0.000 0.748 360 E HN 0.684 nan 8.360 nan 0.000 0.449 361 R N -0.194 120.236 120.500 -0.116 0.000 2.081 361 R HA -0.101 4.239 4.340 0.001 0.000 0.235 361 R C 2.632 178.883 176.300 -0.083 0.000 1.131 361 R CA 1.767 57.812 56.100 -0.090 0.000 0.960 361 R CB -0.210 30.044 30.300 -0.076 0.000 0.856 361 R HN 0.224 nan 8.270 nan 0.000 0.436 362 M N -0.119 119.429 119.600 -0.087 0.000 2.213 362 M HA -0.194 4.287 4.480 0.001 0.000 0.263 362 M C 2.439 178.695 176.300 -0.073 0.000 1.062 362 M CA 1.606 56.862 55.300 -0.074 0.000 1.105 362 M CB -0.144 32.413 32.600 -0.072 0.000 1.385 362 M HN 0.286 nan 8.290 nan 0.000 0.417 363 M N -0.088 119.463 119.600 -0.081 0.000 2.123 363 M HA -0.169 4.311 4.480 0.001 0.000 0.263 363 M C 2.154 178.410 176.300 -0.075 0.000 1.069 363 M CA 1.725 56.981 55.300 -0.073 0.000 1.133 363 M CB -0.080 32.479 32.600 -0.068 0.000 1.356 363 M HN 0.115 nan 8.290 nan 0.000 0.415 364 R N 0.194 120.646 120.500 -0.081 0.000 2.096 364 R HA -0.150 4.190 4.340 0.001 0.000 0.235 364 R C 1.598 177.847 176.300 -0.086 0.000 1.127 364 R CA 1.646 57.697 56.100 -0.080 0.000 0.968 364 R CB -0.441 29.812 30.300 -0.079 0.000 0.861 364 R HN 0.445 nan 8.270 nan 0.000 0.440 365 D N 0.527 120.878 120.400 -0.080 0.000 2.123 365 D HA -0.064 4.576 4.640 0.001 0.000 0.200 365 D C 1.830 178.072 176.300 -0.097 0.000 0.976 365 D CA 1.359 55.310 54.000 -0.083 0.000 0.831 365 D CB -0.286 40.479 40.800 -0.060 0.000 0.974 365 D HN 0.192 nan 8.370 nan 0.000 0.469 366 A N 0.920 123.690 122.820 -0.083 0.000 1.940 366 A HA -0.239 4.081 4.320 0.001 0.000 0.219 366 A C 2.052 179.573 177.584 -0.105 0.000 1.176 366 A CA 1.991 53.979 52.037 -0.083 0.000 0.631 366 A CB -0.483 18.474 19.000 -0.073 0.000 0.814 366 A HN 0.107 nan 8.150 nan 0.000 0.446 367 K N -0.238 120.095 120.400 -0.111 0.000 2.160 367 K HA -0.152 4.168 4.320 0.001 0.000 0.206 367 K C 1.498 177.987 176.600 -0.184 0.000 1.047 367 K CA 1.586 57.798 56.287 -0.125 0.000 0.930 367 K CB -0.525 31.911 32.500 -0.107 0.000 0.720 367 K HN 0.376 nan 8.250 nan 0.000 0.450 368 I N 0.962 121.377 120.570 -0.259 0.000 2.493 368 I HA -0.204 3.966 4.170 0.001 0.000 0.254 368 I C 1.717 177.529 176.117 -0.509 0.000 1.160 368 I CA 1.890 62.905 61.300 -0.474 0.000 1.445 368 I CB -0.748 36.838 38.000 -0.690 0.000 1.086 368 I HN 0.479 nan 8.210 nan 0.000 0.433 369 T N -2.279 112.124 114.554 -0.252 0.000 2.929 369 T HA -0.197 4.154 4.350 0.001 0.000 0.271 369 T C 1.656 176.348 174.700 -0.014 0.000 1.085 369 T CA 1.251 63.331 62.100 -0.033 0.000 1.125 369 T CB -0.489 68.390 68.868 0.018 0.000 0.874 369 T HN 0.519 nan 8.240 nan 0.000 0.494 370 Q N -0.281 119.472 119.800 -0.079 0.000 2.451 370 Q HA 0.338 4.679 4.340 0.001 0.000 0.206 370 Q C 1.557 177.525 176.000 -0.053 0.000 0.947 370 Q CA 0.446 56.214 55.803 -0.057 0.000 0.937 370 Q CB 0.027 28.722 28.738 -0.072 0.000 1.025 370 Q HN 0.617 nan 8.270 nan 0.000 0.511 371 I N -1.246 119.276 120.570 -0.080 0.000 3.518 371 I HA 0.019 4.189 4.170 0.001 0.000 0.260 371 I C 0.943 177.061 176.117 0.002 0.000 1.148 371 I CA -0.269 60.976 61.300 -0.092 0.000 1.440 371 I CB 0.240 38.124 38.000 -0.193 0.000 1.485 371 I HN 0.075 nan 8.210 nan 0.000 0.456 372 Y N 1.443 121.682 120.300 -0.102 0.000 2.281 372 Y HA 0.263 4.814 4.550 0.001 0.000 0.337 372 Y C 0.170 176.039 175.900 -0.052 0.000 1.304 372 Y CA -1.162 56.888 58.100 -0.083 0.000 1.465 372 Y CB 0.117 38.536 38.460 -0.069 0.000 1.350 372 Y HN 0.149 nan 8.280 nan 0.000 0.575 373 E N 0.498 120.739 120.200 0.068 0.000 2.269 373 E HA -0.183 4.167 4.350 0.001 0.000 0.223 373 E C 0.242 176.847 176.600 0.009 0.000 1.244 373 E CA 0.943 57.325 56.400 -0.029 0.000 0.713 373 E CB -1.926 27.685 29.700 -0.148 0.000 1.178 373 E HN 1.218 nan 8.360 nan 0.000 0.370 374 G N 0.235 109.057 108.800 0.037 0.000 3.322 374 G HA2 -0.149 3.811 3.960 0.001 0.000 0.686 374 G HA3 -0.149 3.811 3.960 0.001 0.000 0.686 374 G C 0.207 175.118 174.900 0.019 0.000 1.015 374 G CA -0.227 44.887 45.100 0.024 0.000 0.826 374 G HN 0.607 nan 8.290 nan 0.000 0.538 375 T N 0.561 115.120 114.554 0.008 0.000 2.856 375 T HA 0.271 4.621 4.350 0.001 0.000 0.306 375 T C 1.524 176.222 174.700 -0.004 0.000 1.062 375 T CA 0.390 62.486 62.100 -0.007 0.000 1.083 375 T CB 0.892 69.750 68.868 -0.018 0.000 0.984 375 T HN 0.449 nan 8.240 nan 0.000 0.542 376 N N 0.982 119.676 118.700 -0.011 0.000 2.364 376 N HA -0.082 4.658 4.740 0.001 0.000 0.183 376 N C 1.866 177.375 175.510 -0.003 0.000 1.022 376 N CA 0.887 53.931 53.050 -0.010 0.000 0.883 376 N CB -0.473 38.005 38.487 -0.015 0.000 0.965 376 N HN 0.614 nan 8.380 nan 0.000 0.438 377 Q N 0.317 120.116 119.800 -0.001 0.000 2.046 377 Q HA 0.041 4.381 4.340 0.001 0.000 0.200 377 Q C 1.846 177.854 176.000 0.014 0.000 0.975 377 Q CA 0.727 56.535 55.803 0.008 0.000 0.836 377 Q CB -0.220 28.523 28.738 0.008 0.000 0.896 377 Q HN 0.272 nan 8.270 nan 0.000 0.428 378 I N 0.800 121.378 120.570 0.014 0.000 2.208 378 I HA -0.253 3.918 4.170 0.001 0.000 0.245 378 I C 2.000 178.125 176.117 0.013 0.000 1.097 378 I CA 1.404 62.716 61.300 0.021 0.000 1.363 378 I CB -1.239 36.777 38.000 0.026 0.000 1.051 378 I HN 0.301 nan 8.210 nan 0.000 0.413 379 Q N 0.510 120.310 119.800 -0.000 0.000 2.124 379 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 379 Q C 2.360 178.353 176.000 -0.011 0.000 0.977 379 Q CA 1.362 57.154 55.803 -0.019 0.000 0.850 379 Q CB -0.491 28.227 28.738 -0.033 0.000 0.901 379 Q HN 0.533 nan 8.270 nan 0.000 0.429 380 R N -0.122 120.381 120.500 0.005 0.000 2.148 380 R HA -0.031 4.309 4.340 0.001 0.000 0.227 380 R C 2.401 178.724 176.300 0.039 0.000 1.103 380 R CA 0.769 56.883 56.100 0.024 0.000 0.983 380 R CB -0.193 30.124 30.300 0.027 0.000 0.874 380 R HN 0.044 nan 8.270 nan 0.000 0.451 381 V N 0.371 120.305 119.914 0.034 0.000 2.295 381 V HA -0.228 3.892 4.120 0.001 0.000 0.246 381 V C 2.299 178.423 176.094 0.050 0.000 1.049 381 V CA 1.649 63.974 62.300 0.042 0.000 1.024 381 V CB -0.339 31.508 31.823 0.040 0.000 0.648 381 V HN 0.109 nan 8.190 nan 0.000 0.447 382 V N -0.505 119.434 119.914 0.042 0.000 2.287 382 V HA -0.360 3.761 4.120 0.001 0.000 0.248 382 V C 2.386 178.531 176.094 0.085 0.000 1.053 382 V CA 2.557 64.885 62.300 0.047 0.000 1.027 382 V CB -0.591 31.242 31.823 0.016 0.000 0.646 382 V HN 0.449 nan 8.190 nan 0.000 0.447 383 M N 0.626 120.280 119.600 0.089 0.000 2.086 383 M HA -0.169 4.311 4.480 0.001 0.000 0.261 383 M C 2.496 178.942 176.300 0.244 0.000 1.067 383 M CA 2.374 57.812 55.300 0.230 0.000 1.116 383 M CB -0.607 32.077 32.600 0.141 0.000 1.348 383 M HN 0.592 nan 8.290 nan 0.000 0.407 384 S N 0.183 115.966 115.700 0.138 0.000 2.383 384 S HA -0.091 4.379 4.470 0.001 0.000 0.227 384 S C 1.867 176.510 174.600 0.071 0.000 1.026 384 S CA 0.795 59.053 58.200 0.098 0.000 0.981 384 S CB -0.580 62.661 63.200 0.068 0.000 0.818 384 S HN 0.421 nan 8.310 nan 0.000 0.472 385 R N 1.582 122.124 120.500 0.070 0.000 2.091 385 R HA -0.032 4.309 4.340 0.001 0.000 0.238 385 R C 2.739 179.070 176.300 0.050 0.000 1.136 385 R CA 1.464 57.596 56.100 0.054 0.000 0.959 385 R CB -0.840 29.493 30.300 0.055 0.000 0.856 385 R HN 0.589 nan 8.270 nan 0.000 0.437 386 A N 1.086 123.952 122.820 0.077 0.000 1.898 386 A HA -0.113 4.208 4.320 0.001 0.000 0.216 386 A C 2.182 179.759 177.584 -0.011 0.000 1.181 386 A CA 1.094 53.166 52.037 0.057 0.000 0.620 386 A CB -0.492 18.590 19.000 0.135 0.000 0.819 386 A HN 0.179 nan 8.150 nan 0.000 0.442 387 L N -1.025 120.187 121.223 -0.019 0.000 2.083 387 L HA -0.089 4.251 4.340 0.001 0.000 0.209 387 L C 1.963 178.805 176.870 -0.046 0.000 1.083 387 L CA 0.910 55.701 54.840 -0.083 0.000 0.752 387 L CB -0.295 41.728 42.059 -0.060 0.000 0.899 387 L HN 0.334 nan 8.230 nan 0.000 0.433 388 L N -0.900 120.315 121.223 -0.012 0.000 2.607 388 L HA 0.104 4.445 4.340 0.001 0.000 0.228 388 L C 1.713 178.581 176.870 -0.005 0.000 1.123 388 L CA -0.555 54.281 54.840 -0.007 0.000 0.890 388 L CB -0.452 41.611 42.059 0.007 0.000 1.103 388 L HN 0.142 nan 8.230 nan 0.000 0.468 389 R N 0.000 120.497 120.500 -0.005 0.000 2.786 389 R HA 0.000 4.340 4.340 0.001 0.000 0.208 389 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 389 R CB 0.000 30.300 30.300 0.000 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535