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 3n09_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANIQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASK TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.176 0.000 0.988 1 M CB 0.000 32.373 32.600 -0.378 0.000 1.302 2 D N 1.640 121.943 120.400 -0.161 0.000 2.218 2 D HA -0.177 4.463 4.640 0.000 0.000 0.194 2 D C 1.643 177.986 176.300 0.072 0.000 1.007 2 D CA 2.324 56.291 54.000 -0.055 0.000 0.879 2 D CB -1.360 39.458 40.800 0.029 0.000 0.918 2 D HN 0.376 nan 8.370 nan 0.000 0.449 3 V N 0.646 120.593 119.914 0.055 0.000 2.220 3 V HA -0.344 3.776 4.120 0.000 0.000 0.250 3 V C 2.523 178.666 176.094 0.082 0.000 1.053 3 V CA 2.035 64.388 62.300 0.088 0.000 1.019 3 V CB -1.127 30.736 31.823 0.067 0.000 0.646 3 V HN 0.260 nan 8.190 nan 0.000 0.455 4 L N -0.398 120.842 121.223 0.030 0.000 2.026 4 L HA -0.319 4.021 4.340 0.000 0.000 0.231 4 L C 2.240 179.142 176.870 0.054 0.000 1.095 4 L CA 2.910 57.758 54.840 0.013 0.000 0.810 4 L CB -1.353 40.681 42.059 -0.040 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.535 120.806 120.300 -0.048 0.000 1.929 5 Y HA -0.425 4.125 4.550 0.000 0.000 0.247 5 Y C 2.752 178.681 175.900 0.047 0.000 1.176 5 Y CA 2.403 60.491 58.100 -0.019 0.000 1.075 5 Y CB -1.252 37.188 38.460 -0.033 0.000 0.907 5 Y HN 0.408 nan 8.280 nan 0.000 0.499 6 S N 0.766 116.440 115.700 -0.044 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.067 176.648 174.600 -0.032 0.000 1.073 6 S CA 2.276 60.471 58.200 -0.009 0.000 1.186 6 S CB -1.156 62.163 63.200 0.199 0.000 1.084 6 S HN 0.567 nan 8.310 nan 0.000 0.434 7 L N 0.904 122.134 121.223 0.011 0.000 2.149 7 L HA -0.310 4.030 4.340 0.000 0.000 0.223 7 L C 2.452 179.329 176.870 0.012 0.000 1.089 7 L CA 1.643 56.504 54.840 0.034 0.000 0.800 7 L CB -0.975 41.117 42.059 0.056 0.000 0.897 7 L HN 0.298 nan 8.230 nan 0.000 0.443 8 S N -0.628 115.030 115.700 -0.071 0.000 2.315 8 S HA -0.128 4.342 4.470 0.000 0.000 0.211 8 S C 1.838 176.379 174.600 -0.099 0.000 1.029 8 S CA 0.905 59.054 58.200 -0.085 0.000 0.956 8 S CB -0.220 62.911 63.200 -0.115 0.000 0.918 8 S HN 0.201 nan 8.310 nan 0.000 0.470 9 K N 1.534 121.792 120.400 -0.237 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.824 178.478 176.600 0.090 0.000 1.044 9 K CA 1.708 57.909 56.287 -0.143 0.000 0.932 9 K CB -0.876 31.415 32.500 -0.350 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.721 115.346 114.554 0.118 0.000 2.639 10 T HA -0.072 4.278 4.350 0.000 0.000 0.261 10 T C 1.676 176.394 174.700 0.030 0.000 1.053 10 T CA 1.623 63.782 62.100 0.099 0.000 1.158 10 T CB -0.229 68.671 68.868 0.054 0.000 0.863 10 T HN 0.142 nan 8.240 nan 0.000 0.413 11 L N 0.867 122.101 121.223 0.019 0.000 2.012 11 L HA -0.128 4.212 4.340 0.000 0.000 0.210 11 L C 2.699 179.543 176.870 -0.043 0.000 1.073 11 L CA 1.515 56.344 54.840 -0.018 0.000 0.748 11 L CB -0.610 41.459 42.059 0.017 0.000 0.891 11 L HN 0.235 nan 8.230 nan 0.000 0.431 12 K N 0.756 121.139 120.400 -0.028 0.000 1.969 12 K HA -0.245 4.075 4.320 0.000 0.000 0.216 12 K C 1.572 178.153 176.600 -0.031 0.000 1.048 12 K CA 2.303 58.571 56.287 -0.031 0.000 0.948 12 K CB -0.232 32.251 32.500 -0.030 0.000 0.726 12 K HN 0.116 nan 8.250 nan 0.000 0.442 13 D N -0.108 120.287 120.400 -0.007 0.000 2.393 13 D HA -0.126 4.514 4.640 0.000 0.000 0.220 13 D C 1.116 177.391 176.300 -0.043 0.000 0.974 13 D CA 0.966 54.968 54.000 0.003 0.000 0.931 13 D CB 0.139 40.985 40.800 0.077 0.000 0.889 13 D HN 0.415 nan 8.370 nan 0.000 0.512 14 A N -0.097 122.673 122.820 -0.084 0.000 1.941 14 A HA 0.076 4.396 4.320 0.000 0.000 0.214 14 A C 2.000 179.495 177.584 -0.149 0.000 1.368 14 A CA 0.355 52.288 52.037 -0.174 0.000 0.651 14 A CB -0.298 18.536 19.000 -0.277 0.000 1.064 14 A HN 0.074 nan 8.150 nan 0.000 0.492 15 R N -0.223 120.206 120.500 -0.119 0.000 2.355 15 R HA -0.131 4.209 4.340 0.000 0.000 0.219 15 R C 0.511 176.773 176.300 -0.064 0.000 1.107 15 R CA 1.560 57.606 56.100 -0.089 0.000 1.021 15 R CB -0.125 30.139 30.300 -0.061 0.000 0.852 15 R HN 0.528 nan 8.270 nan 0.000 0.475 16 D N -0.472 119.892 120.400 -0.060 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.164 177.439 176.300 -0.041 0.000 1.024 16 D CA 0.735 54.709 54.000 -0.042 0.000 0.958 16 D CB 0.008 40.789 40.800 -0.032 0.000 1.113 16 D HN 0.093 nan 8.370 nan 0.000 0.471 17 K N 0.411 120.782 120.400 -0.048 0.000 2.432 17 K HA 0.135 4.455 4.320 0.000 0.000 0.196 17 K C 0.419 176.993 176.600 -0.043 0.000 1.038 17 K CA 0.300 56.562 56.287 -0.042 0.000 0.986 17 K CB 0.417 32.891 32.500 -0.043 0.000 0.782 17 K HN 0.154 nan 8.250 nan 0.000 0.485 18 I N 2.512 123.046 120.570 -0.061 0.000 2.276 18 I HA 0.075 4.245 4.170 0.000 0.000 0.290 18 I C -0.438 175.663 176.117 -0.026 0.000 1.109 18 I CA -0.719 60.553 61.300 -0.046 0.000 1.229 18 I CB 0.520 38.453 38.000 -0.112 0.000 1.452 18 I HN -0.243 nan 8.210 nan 0.000 0.497 19 V N 1.140 121.057 119.914 0.004 0.000 3.078 19 V HA 0.423 4.543 4.120 0.000 0.000 0.311 19 V C 0.061 176.173 176.094 0.031 0.000 1.138 19 V CA -1.104 61.201 62.300 0.008 0.000 1.007 19 V CB 1.893 33.715 31.823 -0.002 0.000 1.045 19 V HN 0.640 nan 8.190 nan 0.000 0.432 20 E N 1.241 121.458 120.200 0.028 0.000 2.351 20 E HA 0.328 4.678 4.350 0.000 0.000 0.241 20 E C 1.055 177.671 176.600 0.027 0.000 1.243 20 E CA 1.194 57.615 56.400 0.036 0.000 0.963 20 E CB -0.614 29.102 29.700 0.026 0.000 1.042 20 E HN 1.508 nan 8.360 nan 0.000 0.468 21 G N 3.174 111.993 108.800 0.031 0.000 2.425 21 G HA2 -0.214 3.746 3.960 0.000 0.000 0.177 21 G HA3 -0.214 3.746 3.960 0.000 0.000 0.177 21 G C 0.314 175.224 174.900 0.017 0.000 0.999 21 G CA -0.035 45.077 45.100 0.020 0.000 0.723 21 G HN 0.594 nan 8.290 nan 0.000 0.491 22 T N 1.198 115.765 114.554 0.022 0.000 2.889 22 T HA 0.581 4.931 4.350 0.000 0.000 0.291 22 T C 0.668 175.382 174.700 0.023 0.000 0.995 22 T CA -0.401 61.708 62.100 0.015 0.000 1.092 22 T CB 0.831 69.703 68.868 0.007 0.000 0.954 22 T HN 0.586 nan 8.240 nan 0.000 0.506 23 L N 5.931 127.164 121.223 0.016 0.000 2.490 23 L HA 0.155 4.495 4.340 0.000 0.000 0.274 23 L C 1.185 178.082 176.870 0.045 0.000 1.201 23 L CA -0.442 54.417 54.840 0.032 0.000 0.869 23 L CB 0.350 42.420 42.059 0.019 0.000 1.123 23 L HN 0.938 nan 8.230 nan 0.000 0.484 24 Y N 3.130 123.401 120.300 -0.049 0.000 2.002 24 Y HA -0.405 4.145 4.550 0.000 0.000 0.268 24 Y C 2.642 178.523 175.900 -0.031 0.000 1.177 24 Y CA 2.332 60.399 58.100 -0.056 0.000 1.111 24 Y CB -0.582 37.831 38.460 -0.078 0.000 0.952 24 Y HN 0.856 nan 8.280 nan 0.000 0.491 25 S N 0.074 115.702 115.700 -0.119 0.000 2.481 25 S HA -0.245 4.225 4.470 0.000 0.000 0.253 25 S C 1.371 175.864 174.600 -0.178 0.000 0.998 25 S CA 1.495 59.588 58.200 -0.179 0.000 0.972 25 S CB -0.721 62.458 63.200 -0.035 0.000 0.751 25 S HN 0.624 nan 8.310 nan 0.000 0.515 26 N N 1.124 119.734 118.700 -0.149 0.000 2.398 26 N HA 0.102 4.842 4.740 0.000 0.000 0.188 26 N C 1.133 176.563 175.510 -0.134 0.000 1.122 26 N CA 1.056 54.043 53.050 -0.105 0.000 0.866 26 N CB 0.963 39.413 38.487 -0.061 0.000 0.970 26 N HN 0.705 nan 8.380 nan 0.000 0.462 27 V N -3.549 116.221 119.914 -0.239 0.000 3.432 27 V HA 0.174 4.294 4.120 0.000 0.000 0.290 27 V C 1.875 177.770 176.094 -0.331 0.000 1.591 27 V CA 0.347 62.509 62.300 -0.229 0.000 1.069 27 V CB 0.001 31.718 31.823 -0.177 0.000 0.892 27 V HN 0.065 nan 8.190 nan 0.000 0.436 28 S N 1.357 116.770 115.700 -0.479 0.000 2.359 28 S HA -0.315 4.155 4.470 0.000 0.000 0.223 28 S C 1.540 176.033 174.600 -0.178 0.000 1.039 28 S CA 2.175 60.111 58.200 -0.441 0.000 1.042 28 S CB -0.901 62.105 63.200 -0.324 0.000 0.915 28 S HN 0.634 nan 8.310 nan 0.000 0.439 29 D N 1.216 121.544 120.400 -0.121 0.000 2.182 29 D HA -0.034 4.606 4.640 0.000 0.000 0.201 29 D C 1.883 178.150 176.300 -0.055 0.000 0.986 29 D CA 1.051 55.017 54.000 -0.056 0.000 0.847 29 D CB -0.317 40.469 40.800 -0.023 0.000 0.942 29 D HN 0.368 nan 8.370 nan 0.000 0.467 30 L N 0.971 122.148 121.223 -0.075 0.000 2.022 30 L HA -0.100 4.240 4.340 0.000 0.000 0.204 30 L C 2.125 178.958 176.870 -0.063 0.000 1.076 30 L CA 1.016 55.812 54.840 -0.074 0.000 0.749 30 L CB -0.675 41.341 42.059 -0.072 0.000 0.903 30 L HN -0.148 nan 8.230 nan 0.000 0.439 31 I N 0.122 120.659 120.570 -0.054 0.000 2.203 31 I HA -0.434 3.736 4.170 0.000 0.000 0.237 31 I C 2.565 178.729 176.117 0.079 0.000 0.993 31 I CA 1.604 62.926 61.300 0.037 0.000 1.277 31 I CB -1.777 36.277 38.000 0.090 0.000 0.984 31 I HN 0.471 nan 8.210 nan 0.000 0.402 32 Q N 0.142 119.960 119.800 0.031 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.128 178.114 176.000 -0.023 0.000 1.031 32 Q CA 2.610 58.421 55.803 0.013 0.000 0.886 32 Q CB -0.981 27.752 28.738 -0.009 0.000 0.982 32 Q HN 0.619 nan 8.270 nan 0.000 0.417 33 Q N 0.137 119.884 119.800 -0.088 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.792 177.709 176.000 -0.138 0.000 1.015 33 Q CA 2.308 57.997 55.803 -0.190 0.000 0.890 33 Q CB -0.881 27.611 28.738 -0.411 0.000 0.966 33 Q HN 0.348 nan 8.270 nan 0.000 0.412 34 F N 0.983 120.795 119.950 -0.231 0.000 2.000 34 F HA -0.301 4.226 4.527 0.000 0.000 0.296 34 F C 1.946 177.641 175.800 -0.175 0.000 1.159 34 F CA 2.377 60.248 58.000 -0.215 0.000 1.183 34 F CB -1.012 37.876 39.000 -0.186 0.000 0.959 34 F HN 0.246 nan 8.300 nan 0.000 0.490 35 N N 0.394 119.027 118.700 -0.111 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.851 177.225 175.510 -0.226 0.000 1.033 35 N CA 2.059 54.998 53.050 -0.185 0.000 0.880 35 N CB -1.107 37.367 38.487 -0.022 0.000 1.069 35 N HN 0.426 nan 8.380 nan 0.000 0.461 36 Q N 1.100 120.810 119.800 -0.150 0.000 2.207 36 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 36 Q C 2.003 177.892 176.000 -0.185 0.000 1.006 36 Q CA 2.075 57.795 55.803 -0.138 0.000 0.903 36 Q CB -0.500 28.169 28.738 -0.116 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.675 118.766 119.600 -0.266 0.000 2.139 37 M HA -0.154 4.326 4.480 0.000 0.000 0.260 37 M C 1.956 178.083 176.300 -0.289 0.000 1.078 37 M CA 2.190 57.319 55.300 -0.285 0.000 1.106 37 M CB -0.321 32.051 32.600 -0.379 0.000 1.275 37 M HN 0.395 nan 8.290 nan 0.000 0.425 38 I N 0.815 121.146 120.570 -0.397 0.000 2.178 38 I HA -0.445 3.725 4.170 0.000 0.000 0.243 38 I C 2.340 178.378 176.117 -0.132 0.000 1.019 38 I CA 2.079 63.227 61.300 -0.254 0.000 1.294 38 I CB -1.031 36.808 38.000 -0.267 0.000 0.996 38 I HN 0.484 nan 8.210 nan 0.000 0.415 39 I N 0.437 120.925 120.570 -0.136 0.000 2.052 39 I HA -0.330 3.840 4.170 0.000 0.000 0.235 39 I C 2.644 178.687 176.117 -0.123 0.000 1.046 39 I CA 2.290 63.533 61.300 -0.095 0.000 1.308 39 I CB -0.993 36.953 38.000 -0.091 0.000 1.031 39 I HN 0.271 nan 8.210 nan 0.000 0.395 40 T N 1.061 115.512 114.554 -0.172 0.000 2.751 40 T HA -0.223 4.127 4.350 0.000 0.000 0.268 40 T C 1.771 176.293 174.700 -0.297 0.000 1.045 40 T CA 1.440 63.390 62.100 -0.250 0.000 1.142 40 T CB -0.144 68.560 68.868 -0.273 0.000 0.851 40 T HN 0.175 nan 8.240 nan 0.000 0.474 41 M N 1.296 120.745 119.600 -0.253 0.000 2.100 41 M HA 0.112 4.592 4.480 0.000 0.000 0.254 41 M C 1.101 177.344 176.300 -0.095 0.000 1.106 41 M CA 0.546 55.672 55.300 -0.289 0.000 1.127 41 M CB -1.832 30.401 32.600 -0.611 0.000 1.263 41 M HN 0.375 nan 8.290 nan 0.000 0.427 42 N N 1.257 119.971 118.700 0.023 0.000 1.863 42 N HA -0.027 4.713 4.740 0.000 0.000 0.317 42 N C 0.730 176.322 175.510 0.137 0.000 1.256 42 N CA 1.719 54.885 53.050 0.193 0.000 0.793 42 N CB 0.208 38.789 38.487 0.158 0.000 1.017 42 N HN 0.628 nan 8.380 nan 0.000 0.498 43 G N 2.337 111.250 108.800 0.188 0.000 2.850 43 G HA2 -0.275 3.685 3.960 0.000 0.000 0.207 43 G HA3 -0.275 3.685 3.960 0.000 0.000 0.207 43 G C -0.266 174.741 174.900 0.178 0.000 1.302 43 G CA 0.027 45.208 45.100 0.135 0.000 0.832 43 G HN 0.807 nan 8.290 nan 0.000 0.543 44 N N 3.063 121.901 118.700 0.230 0.000 2.518 44 N HA 0.384 5.124 4.740 0.000 0.000 0.266 44 N C -0.043 175.734 175.510 0.444 0.000 1.196 44 N CA 0.875 54.097 53.050 0.286 0.000 0.947 44 N CB 0.704 39.409 38.487 0.364 0.000 1.098 44 N HN 0.830 nan 8.380 nan 0.000 0.450 45 E N 0.947 121.316 120.200 0.282 0.000 2.221 45 E HA 0.583 4.933 4.350 0.000 0.000 0.268 45 E C -1.067 175.699 176.600 0.276 0.000 0.933 45 E CA -0.630 55.988 56.400 0.363 0.000 0.809 45 E CB 1.330 31.139 29.700 0.180 0.000 1.190 45 E HN 0.264 nan 8.360 nan 0.000 0.406 46 F N 0.110 120.231 119.950 0.285 0.000 2.593 46 F HA 0.365 4.892 4.527 0.000 0.000 0.320 46 F C -0.056 175.930 175.800 0.310 0.000 1.060 46 F CA -0.848 57.354 58.000 0.338 0.000 0.940 46 F CB 2.312 41.623 39.000 0.517 0.000 1.268 46 F HN 0.329 nan 8.300 nan 0.000 0.475 47 Q N 0.990 121.038 119.800 0.413 0.000 2.321 47 Q HA 0.554 4.894 4.340 0.000 0.000 0.270 47 Q C -0.861 175.313 176.000 0.290 0.000 1.032 47 Q CA -0.756 55.206 55.803 0.264 0.000 0.784 47 Q CB 2.674 31.485 28.738 0.122 0.000 1.264 47 Q HN 0.826 nan 8.270 nan 0.000 0.448 48 T N -1.220 113.507 114.554 0.288 0.000 2.916 48 T HA 0.887 5.237 4.350 0.000 0.000 0.292 48 T C 0.452 175.223 174.700 0.118 0.000 1.064 48 T CA 0.070 62.307 62.100 0.228 0.000 1.011 48 T CB 1.843 70.924 68.868 0.355 0.000 1.152 48 T HN 0.891 nan 8.240 nan 0.000 0.510 49 G N -0.034 108.798 108.800 0.052 0.000 2.693 49 G HA2 0.328 4.288 3.960 0.000 0.000 0.226 49 G HA3 0.328 4.288 3.960 0.000 0.000 0.226 49 G C 0.548 175.456 174.900 0.013 0.000 1.354 49 G CA 0.450 45.553 45.100 0.004 0.000 0.873 49 G HN 2.718 nan 8.290 nan 0.000 0.562 50 G N -1.639 107.163 108.800 0.004 0.000 2.226 50 G HA2 0.261 4.221 3.960 0.000 0.000 0.176 50 G HA3 0.261 4.221 3.960 0.000 0.000 0.176 50 G C -0.005 174.904 174.900 0.015 0.000 1.042 50 G CA 0.686 45.794 45.100 0.012 0.000 0.732 50 G HN 2.126 nan 8.290 nan 0.000 0.494 51 I N -0.837 119.742 120.570 0.015 0.000 2.842 51 I HA 0.559 4.729 4.170 0.000 0.000 0.297 51 I C 1.155 177.295 176.117 0.039 0.000 1.380 51 I CA 0.374 61.689 61.300 0.026 0.000 1.018 51 I CB 1.529 39.546 38.000 0.028 0.000 1.311 51 I HN 1.462 nan 8.210 nan 0.000 0.439 52 G N 5.307 114.138 108.800 0.051 0.000 2.660 52 G HA2 -0.379 3.581 3.960 0.000 0.000 0.338 52 G HA3 -0.379 3.581 3.960 0.000 0.000 0.338 52 G C 0.529 175.474 174.900 0.075 0.000 1.336 52 G CA 0.917 46.058 45.100 0.069 0.000 0.990 52 G HN 0.737 nan 8.290 nan 0.000 0.537 53 N N 0.162 118.932 118.700 0.116 0.000 2.398 53 N HA 0.120 4.860 4.740 0.000 0.000 0.188 53 N C 0.649 176.250 175.510 0.150 0.000 1.122 53 N CA -0.015 53.117 53.050 0.137 0.000 0.866 53 N CB -0.109 38.479 38.487 0.169 0.000 0.970 53 N HN 0.378 nan 8.380 nan 0.000 0.462 54 L N 2.567 123.832 121.223 0.070 0.000 2.418 54 L HA 0.271 4.611 4.340 0.000 0.000 0.274 54 L C -2.220 174.623 176.870 -0.045 0.000 1.135 54 L CA -1.506 53.278 54.840 -0.093 0.000 0.870 54 L CB 0.254 42.192 42.059 -0.202 0.000 1.154 54 L HN -0.105 nan 8.230 nan 0.000 0.462 55 P HA 0.139 nan 4.420 nan 0.000 0.269 55 P C -0.854 176.436 177.300 -0.017 0.000 1.209 55 P CA 0.253 63.348 63.100 -0.009 0.000 0.776 55 P CB 0.396 32.103 31.700 0.012 0.000 0.876 56 I N 3.317 123.875 120.570 -0.020 0.000 2.307 56 I HA 0.313 4.484 4.170 0.000 0.000 0.287 56 I C 0.722 176.789 176.117 -0.082 0.000 1.054 56 I CA -0.299 60.986 61.300 -0.024 0.000 1.218 56 I CB 0.288 38.277 38.000 -0.018 0.000 1.398 56 I HN 0.124 nan 8.210 nan 0.000 0.475 57 R N 4.118 124.542 120.500 -0.126 0.000 2.532 57 R HA 0.476 4.816 4.340 0.000 0.000 0.295 57 R C -0.749 175.188 176.300 -0.606 0.000 0.968 57 R CA -0.928 54.932 56.100 -0.399 0.000 0.916 57 R CB 1.445 31.419 30.300 -0.543 0.000 1.124 57 R HN 0.409 nan 8.270 nan 0.000 0.463 58 N N 1.283 119.591 118.700 -0.654 0.000 2.408 58 N HA 0.288 5.028 4.740 0.000 0.000 0.280 58 N C -1.542 173.603 175.510 -0.607 0.000 1.002 58 N CA -0.415 52.351 53.050 -0.472 0.000 0.907 58 N CB 0.854 39.226 38.487 -0.192 0.000 1.161 58 N HN 0.297 nan 8.380 nan 0.000 0.488 59 W N 1.364 122.726 121.300 0.102 0.000 2.551 59 W HA 0.540 5.200 4.660 0.000 0.000 0.330 59 W C 0.271 176.770 176.519 -0.033 0.000 1.063 59 W CA -0.715 56.617 57.345 -0.021 0.000 1.222 59 W CB 0.963 30.338 29.460 -0.142 0.000 1.349 59 W HN 0.235 nan 8.180 nan 0.000 0.536 60 N N 1.700 120.428 118.700 0.047 0.000 2.235 60 N HA 0.488 5.228 4.740 0.000 0.000 0.293 60 N C -2.026 173.317 175.510 -0.278 0.000 1.083 60 N CA -0.686 52.349 53.050 -0.024 0.000 0.801 60 N CB 1.638 40.121 38.487 -0.007 0.000 1.559 60 N HN 0.260 nan 8.380 nan 0.000 0.472 61 F N 0.789 120.820 119.950 0.135 0.000 2.520 61 F HA 0.367 4.894 4.527 0.000 0.000 0.322 61 F C 0.690 176.491 175.800 0.002 0.000 1.103 61 F CA -0.593 57.497 58.000 0.150 0.000 0.926 61 F CB 1.759 40.910 39.000 0.252 0.000 1.154 61 F HN 0.303 nan 8.300 nan 0.000 0.453 62 D N 2.450 122.853 120.400 0.005 0.000 3.941 62 D HA 0.070 4.710 4.640 0.000 0.000 0.254 62 D C -0.732 175.493 176.300 -0.125 0.000 1.536 62 D CA -0.008 53.964 54.000 -0.046 0.000 0.788 62 D CB -0.332 40.404 40.800 -0.106 0.000 1.432 62 D HN 0.171 nan 8.370 nan 0.000 0.733 63 F N 0.575 120.593 119.950 0.113 0.000 2.373 63 F HA 0.592 5.119 4.527 0.000 0.000 0.302 63 F C 1.902 177.734 175.800 0.054 0.000 1.247 63 F CA 0.298 58.351 58.000 0.088 0.000 1.169 63 F CB 0.672 39.764 39.000 0.154 0.000 1.309 63 F HN -0.050 nan 8.300 nan 0.000 0.537 64 G N -0.080 108.883 108.800 0.271 0.000 2.454 64 G HA2 0.609 4.569 3.960 0.000 0.000 0.329 64 G HA3 0.609 4.569 3.960 0.000 0.000 0.329 64 G C -0.768 174.208 174.900 0.127 0.000 1.177 64 G CA -0.829 44.359 45.100 0.147 0.000 0.951 64 G HN 0.499 nan 8.290 nan 0.000 0.485 65 L N -0.755 120.517 121.223 0.082 0.000 2.475 65 L HA 0.380 4.721 4.340 0.000 0.000 0.212 65 L C 0.125 177.055 176.870 0.100 0.000 1.204 65 L CA -0.503 54.377 54.840 0.067 0.000 0.843 65 L CB 0.251 42.340 42.059 0.051 0.000 1.360 65 L HN 0.172 nan 8.230 nan 0.000 0.527 66 L N 0.302 121.605 121.223 0.133 0.000 2.305 66 L HA 0.384 4.724 4.340 0.000 0.000 0.284 66 L C 0.398 177.395 176.870 0.212 0.000 1.013 66 L CA -0.601 54.347 54.840 0.179 0.000 0.819 66 L CB 1.325 43.517 42.059 0.223 0.000 1.227 66 L HN 0.571 nan 8.230 nan 0.000 0.417 67 G N 0.708 109.653 108.800 0.242 0.000 2.299 67 G HA2 0.242 4.202 3.960 0.000 0.000 0.256 67 G HA3 0.242 4.202 3.960 0.000 0.000 0.256 67 G C 0.782 175.744 174.900 0.103 0.000 1.259 67 G CA -0.050 45.151 45.100 0.168 0.000 0.943 67 G HN 0.741 nan 8.290 nan 0.000 0.479 68 T N -0.632 113.896 114.554 -0.044 0.000 3.214 68 T HA 0.110 4.460 4.350 0.000 0.000 0.264 68 T C 1.800 176.194 174.700 -0.510 0.000 1.012 68 T CA 0.197 62.136 62.100 -0.269 0.000 0.901 68 T CB 0.263 69.071 68.868 -0.099 0.000 1.070 68 T HN 0.270 nan 8.240 nan 0.000 0.561 69 T N 2.621 116.975 114.554 -0.332 0.000 2.778 69 T HA 0.070 4.420 4.350 0.000 0.000 0.269 69 T C 0.671 175.142 174.700 -0.383 0.000 1.050 69 T CA 0.841 62.764 62.100 -0.295 0.000 1.137 69 T CB -0.365 68.393 68.868 -0.184 0.000 0.860 69 T HN 0.469 nan 8.240 nan 0.000 0.468 70 L N 1.648 122.566 121.223 -0.508 0.000 2.305 70 L HA 0.443 4.783 4.340 0.000 0.000 0.281 70 L C -0.334 176.361 176.870 -0.291 0.000 1.085 70 L CA -0.879 53.728 54.840 -0.389 0.000 0.813 70 L CB 0.971 42.756 42.059 -0.457 0.000 1.157 70 L HN 0.106 nan 8.230 nan 0.000 0.436 71 L N 5.768 126.897 121.223 -0.157 0.000 2.255 71 L HA 0.407 4.747 4.340 0.000 0.000 0.289 71 L C -0.002 176.844 176.870 -0.040 0.000 1.046 71 L CA 0.355 55.157 54.840 -0.063 0.000 0.816 71 L CB -0.217 41.811 42.059 -0.051 0.000 1.197 71 L HN 0.693 nan 8.230 nan 0.000 0.427 72 N N 3.146 121.847 118.700 0.002 0.000 4.875 72 N HA -0.245 4.495 4.740 0.000 0.000 0.299 72 N C -1.055 174.445 175.510 -0.017 0.000 0.905 72 N CA 0.873 53.927 53.050 0.006 0.000 1.035 72 N CB -0.494 37.993 38.487 -0.000 0.000 0.829 72 N HN 0.540 nan 8.380 nan 0.000 0.545 73 L N 1.386 122.614 121.223 0.008 0.000 2.343 73 L HA 0.310 4.650 4.340 0.000 0.000 0.278 73 L C -0.328 176.569 176.870 0.045 0.000 0.996 73 L CA -0.993 53.868 54.840 0.034 0.000 0.831 73 L CB 1.537 43.664 42.059 0.113 0.000 1.232 73 L HN 0.572 nan 8.230 nan 0.000 0.413 74 D N 2.725 123.149 120.400 0.040 0.000 2.304 74 D HA 0.222 4.862 4.640 0.000 0.000 0.250 74 D C 1.006 177.363 176.300 0.095 0.000 1.107 74 D CA -0.264 53.767 54.000 0.051 0.000 0.885 74 D CB 1.966 42.783 40.800 0.027 0.000 1.192 74 D HN 0.505 nan 8.370 nan 0.000 0.436 75 A N 3.958 126.815 122.820 0.063 0.000 1.906 75 A HA -0.442 3.878 4.320 0.000 0.000 0.222 75 A C 1.971 179.595 177.584 0.067 0.000 1.282 75 A CA 2.698 54.768 52.037 0.055 0.000 0.675 75 A CB -1.430 17.590 19.000 0.033 0.000 0.838 75 A HN 0.804 nan 8.150 nan 0.000 0.469 76 N N -1.804 116.937 118.700 0.068 0.000 2.091 76 N HA -0.262 4.478 4.740 0.000 0.000 0.193 76 N C 1.550 177.118 175.510 0.097 0.000 1.021 76 N CA 2.308 55.399 53.050 0.068 0.000 0.862 76 N CB -0.483 38.043 38.487 0.065 0.000 1.018 76 N HN 0.583 nan 8.380 nan 0.000 0.429 77 Y N 0.568 120.866 120.300 -0.003 0.000 2.128 77 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 77 Y C 2.120 178.015 175.900 -0.009 0.000 1.154 77 Y CA 1.689 59.786 58.100 -0.004 0.000 1.149 77 Y CB -0.663 37.795 38.460 -0.004 0.000 0.976 77 Y HN -0.005 nan 8.280 nan 0.000 0.505 78 V N 0.413 120.321 119.914 -0.010 0.000 2.214 78 V HA -0.324 3.796 4.120 0.000 0.000 0.245 78 V C 2.381 178.400 176.094 -0.125 0.000 1.047 78 V CA 2.270 64.507 62.300 -0.105 0.000 0.998 78 V CB -0.951 30.862 31.823 -0.017 0.000 0.633 78 V HN 0.292 nan 8.190 nan 0.000 0.446 79 E N 0.927 121.094 120.200 -0.055 0.000 2.169 79 E HA -0.268 4.082 4.350 0.000 0.000 0.202 79 E C 2.353 178.922 176.600 -0.051 0.000 1.016 79 E CA 2.365 58.741 56.400 -0.039 0.000 0.817 79 E CB -0.790 28.904 29.700 -0.009 0.000 0.736 79 E HN 0.884 nan 8.360 nan 0.000 0.462 80 T N -1.956 112.554 114.554 -0.073 0.000 3.035 80 T HA 0.191 4.541 4.350 0.000 0.000 0.268 80 T C 1.857 176.493 174.700 -0.107 0.000 1.109 80 T CA 0.982 63.044 62.100 -0.064 0.000 1.119 80 T CB 0.131 68.969 68.868 -0.050 0.000 0.900 80 T HN 0.171 nan 8.240 nan 0.000 0.503 81 A N 1.909 124.611 122.820 -0.196 0.000 1.887 81 A HA 0.276 4.596 4.320 0.000 0.000 0.210 81 A C 2.513 180.011 177.584 -0.144 0.000 1.221 81 A CA 0.427 52.325 52.037 -0.231 0.000 0.635 81 A CB -0.485 18.273 19.000 -0.403 0.000 0.881 81 A HN 0.360 nan 8.150 nan 0.000 0.456 82 R N 0.200 120.627 120.500 -0.122 0.000 2.133 82 R HA -0.186 4.154 4.340 0.000 0.000 0.247 82 R C 2.137 178.432 176.300 -0.010 0.000 1.151 82 R CA 1.520 57.580 56.100 -0.067 0.000 0.971 82 R CB -0.374 29.898 30.300 -0.047 0.000 0.866 82 R HN 0.657 nan 8.270 nan 0.000 0.447 83 N N -0.018 118.683 118.700 0.002 0.000 2.223 83 N HA -0.131 4.609 4.740 0.000 0.000 0.185 83 N C 1.041 176.608 175.510 0.095 0.000 1.016 83 N CA 1.681 54.763 53.050 0.053 0.000 0.863 83 N CB 0.062 38.578 38.487 0.049 0.000 0.983 83 N HN 0.142 nan 8.380 nan 0.000 0.429 84 T N 1.087 115.671 114.554 0.049 0.000 2.942 84 T HA 0.144 4.494 4.350 0.000 0.000 0.265 84 T C 2.056 176.800 174.700 0.074 0.000 1.062 84 T CA 0.322 62.441 62.100 0.031 0.000 1.139 84 T CB 0.203 69.026 68.868 -0.074 0.000 0.883 84 T HN 0.191 nan 8.240 nan 0.000 0.468 85 I N 1.581 122.166 120.570 0.024 0.000 2.142 85 I HA -0.168 4.002 4.170 0.000 0.000 0.240 85 I C 2.254 178.480 176.117 0.181 0.000 1.078 85 I CA 1.180 62.505 61.300 0.042 0.000 1.343 85 I CB -0.441 37.537 38.000 -0.037 0.000 1.046 85 I HN 0.126 nan 8.210 nan 0.000 0.405 86 D N 0.195 120.687 120.400 0.153 0.000 2.239 86 D HA -0.256 4.384 4.640 0.000 0.000 0.202 86 D C 1.865 178.325 176.300 0.267 0.000 0.993 86 D CA 1.507 55.612 54.000 0.175 0.000 0.874 86 D CB -0.224 40.662 40.800 0.144 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.195 120.232 120.300 0.211 0.000 2.337 87 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 87 Y C 1.780 177.761 175.900 0.134 0.000 1.123 87 Y CA 0.783 59.002 58.100 0.199 0.000 1.201 87 Y CB -0.258 38.346 38.460 0.241 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.246 118.729 119.950 0.042 0.000 2.234 88 F HA -0.115 4.412 4.527 0.000 0.000 0.296 88 F C 2.272 178.074 175.800 0.003 0.000 1.089 88 F CA 1.141 59.148 58.000 0.013 0.000 1.343 88 F CB -1.043 37.986 39.000 0.049 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.200 120.223 119.914 0.181 0.000 2.214 89 V HA -0.348 3.772 4.120 0.000 0.000 0.244 89 V C 2.094 178.166 176.094 -0.036 0.000 1.045 89 V CA 2.283 64.622 62.300 0.065 0.000 0.993 89 V CB -0.935 30.927 31.823 0.064 0.000 0.633 89 V HN 0.201 nan 8.190 nan 0.000 0.449 90 D N -0.842 119.541 120.400 -0.029 0.000 2.322 90 D HA -0.234 4.406 4.640 0.000 0.000 0.210 90 D C 1.628 177.710 176.300 -0.363 0.000 0.983 90 D CA 1.204 55.156 54.000 -0.080 0.000 0.902 90 D CB -0.139 40.696 40.800 0.058 0.000 0.905 90 D HN 0.439 nan 8.370 nan 0.000 0.483 91 F N 0.081 119.609 119.950 -0.703 0.000 2.092 91 F HA -0.045 4.482 4.527 0.000 0.000 0.286 91 F C 2.233 177.611 175.800 -0.703 0.000 1.116 91 F CA 0.938 58.237 58.000 -1.168 0.000 1.185 91 F CB -0.836 37.517 39.000 -1.078 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.102 120.677 119.914 -0.565 0.000 2.277 92 V HA -0.402 3.719 4.120 0.000 0.000 0.253 92 V C 2.169 178.011 176.094 -0.421 0.000 1.067 92 V CA 2.386 64.380 62.300 -0.511 0.000 1.047 92 V CB -1.115 30.600 31.823 -0.180 0.000 0.649 92 V HN 0.440 nan 8.190 nan 0.000 0.447 93 D N 0.421 120.648 120.400 -0.288 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.053 178.219 176.300 -0.223 0.000 1.000 93 D CA 1.895 55.785 54.000 -0.183 0.000 0.839 93 D CB -0.340 40.398 40.800 -0.103 0.000 0.955 93 D HN 0.391 nan 8.370 nan 0.000 0.446 94 N N -0.552 117.969 118.700 -0.298 0.000 2.289 94 N HA -0.116 4.624 4.740 0.000 0.000 0.184 94 N C 1.844 177.169 175.510 -0.309 0.000 1.016 94 N CA 0.721 53.630 53.050 -0.235 0.000 0.872 94 N CB 0.136 38.565 38.487 -0.096 0.000 0.973 94 N HN 0.178 nan 8.380 nan 0.000 0.433 95 V N 0.485 120.079 119.914 -0.534 0.000 2.302 95 V HA -0.193 3.927 4.120 0.000 0.000 0.243 95 V C 2.596 178.540 176.094 -0.250 0.000 1.036 95 V CA 1.002 63.022 62.300 -0.467 0.000 1.020 95 V CB -0.689 30.713 31.823 -0.701 0.000 0.657 95 V HN 0.317 nan 8.190 nan 0.000 0.453 96 C N 0.354 119.518 119.300 -0.226 0.000 2.396 96 C HA -0.273 4.187 4.460 0.000 0.000 0.281 96 C C 2.978 177.923 174.990 -0.076 0.000 1.208 96 C CA 1.915 60.860 59.018 -0.121 0.000 1.754 96 C CB -1.019 26.662 27.740 -0.098 0.000 2.044 96 C HN 0.535 nan 8.230 nan 0.000 0.449 97 M N 0.382 119.934 119.600 -0.079 0.000 2.116 97 M HA -0.246 4.234 4.480 0.000 0.000 0.255 97 M C 1.737 178.006 176.300 -0.052 0.000 1.075 97 M CA 2.380 57.649 55.300 -0.051 0.000 1.087 97 M CB -1.022 31.523 32.600 -0.092 0.000 1.340 97 M HN 0.455 nan 8.290 nan 0.000 0.402 98 D N 0.175 120.530 120.400 -0.075 0.000 2.178 98 D HA -0.185 4.455 4.640 0.000 0.000 0.201 98 D C 1.788 178.085 176.300 -0.005 0.000 0.980 98 D CA 1.214 55.188 54.000 -0.042 0.000 0.842 98 D CB 0.091 40.869 40.800 -0.036 0.000 0.948 98 D HN 0.342 nan 8.370 nan 0.000 0.472 99 E N -1.111 119.085 120.200 -0.007 0.000 2.474 99 E HA 0.164 4.514 4.350 0.000 0.000 0.195 99 E C 1.284 177.918 176.600 0.058 0.000 1.039 99 E CA 0.124 56.537 56.400 0.023 0.000 0.881 99 E CB -0.029 29.674 29.700 0.005 0.000 0.970 99 E HN 0.270 nan 8.360 nan 0.000 0.486 100 M N 0.080 119.714 119.600 0.057 0.000 2.505 100 M HA 0.082 4.562 4.480 0.000 0.000 0.230 100 M C 0.917 177.294 176.300 0.128 0.000 1.153 100 M CA 0.112 55.471 55.300 0.099 0.000 0.997 100 M CB 0.844 33.491 32.600 0.078 0.000 1.606 100 M HN 0.183 nan 8.290 nan 0.000 0.481 101 V N -3.572 116.409 119.914 0.112 0.000 3.473 101 V HA 0.294 4.414 4.120 0.000 0.000 0.253 101 V C 0.727 176.898 176.094 0.128 0.000 1.340 101 V CA -0.386 61.991 62.300 0.128 0.000 1.103 101 V CB -0.060 31.819 31.823 0.094 0.000 0.881 101 V HN 0.182 nan 8.190 nan 0.000 0.451 102 R N 2.757 123.315 120.500 0.098 0.000 2.490 102 R HA 0.565 4.905 4.340 0.000 0.000 0.280 102 R C -0.344 176.001 176.300 0.075 0.000 1.077 102 R CA 0.113 56.258 56.100 0.075 0.000 1.065 102 R CB 0.609 30.940 30.300 0.053 0.000 1.003 102 R HN 0.744 nan 8.270 nan 0.000 0.470 103 E N 0.455 120.674 120.200 0.031 0.000 2.369 103 E HA 0.533 4.883 4.350 0.000 0.000 0.270 103 E C -1.203 175.368 176.600 -0.048 0.000 0.909 103 E CA -1.056 55.320 56.400 -0.041 0.000 0.775 103 E CB 2.277 31.898 29.700 -0.131 0.000 1.270 103 E HN 0.330 nan 8.360 nan 0.000 0.445 104 S N 0.305 115.959 115.700 -0.076 0.000 2.626 104 S HA 0.062 4.532 4.470 0.000 0.000 0.275 104 S C 0.095 174.652 174.600 -0.071 0.000 1.175 104 S CA -0.466 57.703 58.200 -0.052 0.000 0.982 104 S CB 1.455 64.643 63.200 -0.020 0.000 1.093 104 S HN 0.564 nan 8.310 nan 0.000 0.472 105 Q N 3.551 123.312 119.800 -0.065 0.000 1.965 105 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 105 Q C 2.308 178.279 176.000 -0.049 0.000 0.981 105 Q CA 1.478 57.242 55.803 -0.065 0.000 0.834 105 Q CB -0.347 28.360 28.738 -0.052 0.000 0.900 105 Q HN 0.802 nan 8.270 nan 0.000 0.426 106 R N 0.970 121.450 120.500 -0.034 0.000 2.171 106 R HA -0.134 4.206 4.340 0.000 0.000 0.226 106 R C 0.508 176.795 176.300 -0.023 0.000 1.113 106 R CA 1.434 57.519 56.100 -0.025 0.000 0.887 106 R CB -1.129 29.161 30.300 -0.016 0.000 0.830 106 R HN 0.104 nan 8.270 nan 0.000 0.432 107 N N 0.762 119.454 118.700 -0.015 0.000 2.898 107 N HA 0.286 5.026 4.740 0.000 0.000 0.245 107 N C -0.786 174.724 175.510 0.001 0.000 1.185 107 N CA 0.050 53.097 53.050 -0.005 0.000 0.879 107 N CB 1.263 39.754 38.487 0.006 0.000 1.157 107 N HN 0.527 nan 8.380 nan 0.000 0.503 108 G N 0.950 109.742 108.800 -0.012 0.000 3.814 108 G HA2 0.140 4.100 3.960 0.000 0.000 0.293 108 G HA3 0.140 4.100 3.960 0.000 0.000 0.293 108 G C 0.636 175.553 174.900 0.028 0.000 1.243 108 G CA -0.121 44.973 45.100 -0.009 0.000 1.053 108 G HN 0.514 nan 8.290 nan 0.000 0.562 109 I N -0.959 119.641 120.570 0.051 0.000 4.439 109 I HA 0.626 4.796 4.170 0.000 0.000 0.331 109 I C 0.870 177.091 176.117 0.173 0.000 1.345 109 I CA -0.499 60.855 61.300 0.089 0.000 1.193 109 I CB 0.561 38.568 38.000 0.012 0.000 1.221 109 I HN 0.074 nan 8.210 nan 0.000 0.429 110 A N 0.852 123.751 122.820 0.132 0.000 2.312 110 A HA 0.886 5.206 4.320 0.000 0.000 0.310 110 A C -2.656 175.000 177.584 0.120 0.000 1.139 110 A CA -1.590 50.535 52.037 0.147 0.000 0.886 110 A CB -0.111 18.946 19.000 0.095 0.000 1.350 110 A HN 0.086 nan 8.150 nan 0.000 0.479 111 P HA 0.185 nan 4.420 nan 0.000 0.271 111 P C -0.152 177.175 177.300 0.045 0.000 1.216 111 P CA 0.089 63.224 63.100 0.057 0.000 0.771 111 P CB 0.784 32.504 31.700 0.034 0.000 0.864 112 Q N 0.800 120.625 119.800 0.041 0.000 2.514 112 Q HA 0.058 4.398 4.340 0.000 0.000 0.208 112 Q C 0.684 176.701 176.000 0.028 0.000 0.938 112 Q CA 0.674 56.498 55.803 0.034 0.000 0.892 112 Q CB -1.029 27.732 28.738 0.038 0.000 1.050 112 Q HN 0.591 nan 8.270 nan 0.000 0.595 113 S N 2.099 117.816 115.700 0.029 0.000 2.563 113 S HA -0.015 4.455 4.470 0.000 0.000 0.284 113 S C 0.528 175.148 174.600 0.032 0.000 1.331 113 S CA -0.176 58.042 58.200 0.031 0.000 1.047 113 S CB 0.659 63.877 63.200 0.029 0.000 0.859 113 S HN 0.048 nan 8.310 nan 0.000 0.514 114 D N 2.380 122.802 120.400 0.037 0.000 2.221 114 D HA -0.062 4.578 4.640 0.000 0.000 0.204 114 D C 1.975 178.306 176.300 0.051 0.000 0.982 114 D CA 1.445 55.462 54.000 0.027 0.000 0.857 114 D CB -0.482 40.334 40.800 0.027 0.000 0.934 114 D HN 0.605 nan 8.370 nan 0.000 0.475 115 S N 0.497 116.265 115.700 0.114 0.000 2.338 115 S HA -0.122 4.348 4.470 0.000 0.000 0.218 115 S C 1.834 176.548 174.600 0.190 0.000 1.032 115 S CA 0.500 58.847 58.200 0.246 0.000 0.999 115 S CB -0.297 63.020 63.200 0.195 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.003 123.269 121.223 0.072 0.000 2.072 116 L HA 0.137 4.477 4.340 0.000 0.000 0.205 116 L C 2.226 179.089 176.870 -0.013 0.000 1.079 116 L CA 1.597 56.449 54.840 0.020 0.000 0.752 116 L CB -0.763 41.290 42.059 -0.009 0.000 0.906 116 L HN 0.048 nan 8.230 nan 0.000 0.436 117 R N 0.409 120.906 120.500 -0.006 0.000 2.153 117 R HA -0.262 4.078 4.340 0.000 0.000 0.252 117 R C 2.356 178.614 176.300 -0.070 0.000 1.158 117 R CA 2.119 58.205 56.100 -0.024 0.000 0.975 117 R CB -0.511 29.783 30.300 -0.010 0.000 0.871 117 R HN 0.461 nan 8.270 nan 0.000 0.450 118 K N -0.379 119.968 120.400 -0.089 0.000 2.211 118 K HA -0.040 4.280 4.320 0.000 0.000 0.203 118 K C 1.768 178.107 176.600 -0.435 0.000 1.050 118 K CA 1.100 57.274 56.287 -0.187 0.000 0.945 118 K CB 0.022 32.400 32.500 -0.202 0.000 0.732 118 K HN 0.229 nan 8.250 nan 0.000 0.451 119 L N 0.443 121.458 121.223 -0.346 0.000 2.131 119 L HA -0.100 4.240 4.340 0.000 0.000 0.206 119 L C 2.266 178.912 176.870 -0.372 0.000 1.087 119 L CA 1.097 55.616 54.840 -0.534 0.000 0.767 119 L CB -0.482 41.464 42.059 -0.190 0.000 0.917 119 L HN 0.206 nan 8.230 nan 0.000 0.441 120 S N 0.191 115.785 115.700 -0.177 0.000 2.500 120 S HA -0.040 4.430 4.470 0.000 0.000 0.239 120 S C 1.326 175.900 174.600 -0.044 0.000 0.989 120 S CA 0.233 58.393 58.200 -0.066 0.000 0.951 120 S CB -1.279 61.911 63.200 -0.017 0.000 0.759 120 S HN 0.356 nan 8.310 nan 0.000 0.523 121 G N 1.237 109.962 108.800 -0.125 0.000 2.562 121 G HA2 0.297 4.257 3.960 0.000 0.000 0.233 121 G HA3 0.297 4.257 3.960 0.000 0.000 0.233 121 G C 0.626 175.621 174.900 0.158 0.000 1.266 121 G CA -0.084 45.022 45.100 0.011 0.000 0.852 121 G HN 0.270 nan 8.290 nan 0.000 0.581 122 I N 0.648 121.322 120.570 0.173 0.000 2.252 122 I HA -0.111 4.059 4.170 0.000 0.000 0.245 122 I C 2.735 178.990 176.117 0.230 0.000 1.102 122 I CA 1.642 63.044 61.300 0.171 0.000 1.385 122 I CB -0.232 37.836 38.000 0.112 0.000 1.064 122 I HN 0.721 nan 8.210 nan 0.000 0.414 123 K N -0.509 120.051 120.400 0.268 0.000 2.589 123 K HA -0.174 4.146 4.320 0.000 0.000 0.195 123 K C 1.059 177.677 176.600 0.030 0.000 1.042 123 K CA 1.541 57.906 56.287 0.130 0.000 0.940 123 K CB -0.636 31.886 32.500 0.037 0.000 0.776 123 K HN 0.337 nan 8.250 nan 0.000 0.487 124 F N 0.706 120.679 119.950 0.039 0.000 2.680 124 F HA 0.251 4.778 4.527 0.000 0.000 0.290 124 F C 1.957 177.777 175.800 0.033 0.000 1.114 124 F CA -0.507 57.514 58.000 0.035 0.000 1.333 124 F CB -0.106 38.926 39.000 0.053 0.000 1.091 124 F HN -0.173 nan 8.300 nan 0.000 0.606 125 K N 1.486 122.031 120.400 0.242 0.000 2.259 125 K HA -0.198 4.122 4.320 0.000 0.000 0.206 125 K C 1.611 178.279 176.600 0.113 0.000 1.044 125 K CA 1.289 57.669 56.287 0.155 0.000 0.931 125 K CB -0.271 32.304 32.500 0.124 0.000 0.726 125 K HN 0.105 nan 8.250 nan 0.000 0.467 126 R N -0.078 120.471 120.500 0.082 0.000 2.421 126 R HA -0.086 4.254 4.340 0.000 0.000 0.208 126 R C 1.200 177.518 176.300 0.030 0.000 1.103 126 R CA 0.989 57.113 56.100 0.039 0.000 1.065 126 R CB -0.294 30.004 30.300 -0.004 0.000 0.839 126 R HN 0.387 nan 8.270 nan 0.000 0.480 127 I N -1.508 119.099 120.570 0.062 0.000 3.718 127 I HA -0.019 4.151 4.170 0.000 0.000 0.297 127 I C 0.564 176.747 176.117 0.110 0.000 1.220 127 I CA -0.484 60.842 61.300 0.044 0.000 1.381 127 I CB -0.183 37.842 38.000 0.042 0.000 1.238 127 I HN -0.033 nan 8.210 nan 0.000 0.448 128 N N 2.756 121.552 118.700 0.160 0.000 1.990 128 N HA -0.116 4.624 4.740 0.000 0.000 0.291 128 N C -0.719 174.996 175.510 0.341 0.000 1.249 128 N CA 0.972 54.162 53.050 0.232 0.000 0.808 128 N CB 0.054 38.648 38.487 0.178 0.000 1.040 128 N HN 0.270 nan 8.380 nan 0.000 0.484 129 F N 0.374 120.390 119.950 0.109 0.000 2.878 129 F HA 0.245 4.772 4.527 0.000 0.000 0.322 129 F C -0.907 174.980 175.800 0.146 0.000 1.154 129 F CA -1.326 56.731 58.000 0.095 0.000 0.896 129 F CB 0.306 39.336 39.000 0.050 0.000 1.313 129 F HN 0.433 nan 8.300 nan 0.000 0.451 130 D N 2.415 122.451 120.400 -0.605 0.000 2.971 130 D HA -0.273 4.367 4.640 0.000 0.000 0.212 130 D C -0.538 175.679 176.300 -0.139 0.000 1.243 130 D CA 1.102 54.760 54.000 -0.570 0.000 0.781 130 D CB -0.802 39.355 40.800 -1.073 0.000 0.894 130 D HN 0.721 nan 8.370 nan 0.000 0.392 131 N N 0.579 119.273 118.700 -0.011 0.000 3.124 131 N HA 0.097 4.837 4.740 0.000 0.000 0.284 131 N C 0.808 176.269 175.510 -0.082 0.000 1.209 131 N CA 0.155 53.187 53.050 -0.030 0.000 1.149 131 N CB 0.427 38.860 38.487 -0.091 0.000 1.434 131 N HN 0.246 nan 8.380 nan 0.000 0.529 132 S N -1.371 114.319 115.700 -0.016 0.000 2.523 132 S HA 0.010 4.480 4.470 0.000 0.000 0.217 132 S C 0.841 175.437 174.600 -0.008 0.000 0.996 132 S CA -0.551 57.634 58.200 -0.026 0.000 0.921 132 S CB 0.505 63.692 63.200 -0.021 0.000 0.829 132 S HN 0.201 nan 8.310 nan 0.000 0.495 133 S N 2.386 118.098 115.700 0.021 0.000 2.437 133 S HA 0.140 4.610 4.470 0.000 0.000 0.304 133 S C 1.140 175.753 174.600 0.022 0.000 1.167 133 S CA -0.290 57.946 58.200 0.059 0.000 1.106 133 S CB -0.124 63.190 63.200 0.190 0.000 1.099 133 S HN 0.558 nan 8.310 nan 0.000 0.524 134 E N 3.770 123.996 120.200 0.043 0.000 2.435 134 E HA -0.336 4.014 4.350 0.000 0.000 0.242 134 E C 0.508 177.107 176.600 -0.002 0.000 1.125 134 E CA 2.396 58.806 56.400 0.016 0.000 1.067 134 E CB -0.274 29.471 29.700 0.074 0.000 0.903 134 E HN 0.944 nan 8.360 nan 0.000 0.466 135 Y N -0.490 119.803 120.300 -0.013 0.000 2.184 135 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 135 Y C 2.217 178.153 175.900 0.059 0.000 1.129 135 Y CA 1.228 59.380 58.100 0.086 0.000 1.144 135 Y CB -0.399 38.157 38.460 0.160 0.000 0.995 135 Y HN 0.210 nan 8.280 nan 0.000 0.513 136 I N 0.314 120.911 120.570 0.044 0.000 2.315 136 I HA -0.229 3.941 4.170 0.000 0.000 0.248 136 I C 2.287 178.374 176.117 -0.050 0.000 1.117 136 I CA 1.510 62.748 61.300 -0.103 0.000 1.404 136 I CB -0.614 36.986 38.000 -0.668 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.365 120.493 120.200 -0.119 0.000 2.086 137 E HA -0.291 4.059 4.350 0.000 0.000 0.200 137 E C 1.706 178.250 176.600 -0.094 0.000 1.012 137 E CA 1.688 58.023 56.400 -0.109 0.000 0.812 137 E CB -0.147 29.477 29.700 -0.127 0.000 0.743 137 E HN 0.588 nan 8.360 nan 0.000 0.453 138 N N -0.141 118.470 118.700 -0.149 0.000 2.416 138 N HA -0.117 4.623 4.740 0.000 0.000 0.177 138 N C 1.443 176.938 175.510 -0.026 0.000 1.036 138 N CA 0.490 53.416 53.050 -0.207 0.000 0.901 138 N CB -0.244 37.888 38.487 -0.592 0.000 0.976 138 N HN 0.437 nan 8.380 nan 0.000 0.444 139 W N 2.842 124.104 121.300 -0.064 0.000 2.381 139 W HA -0.050 4.610 4.660 0.000 0.000 0.301 139 W C 1.432 177.941 176.519 -0.016 0.000 1.205 139 W CA 0.916 58.264 57.345 0.005 0.000 1.285 139 W CB -0.448 29.027 29.460 0.025 0.000 1.133 139 W HN 0.030 nan 8.180 nan 0.000 0.521 140 N N 1.074 119.924 118.700 0.250 0.000 2.028 140 N HA -0.193 4.547 4.740 0.000 0.000 0.194 140 N C 2.004 177.507 175.510 -0.012 0.000 1.050 140 N CA 2.236 55.376 53.050 0.151 0.000 0.848 140 N CB -1.128 37.428 38.487 0.115 0.000 1.038 140 N HN 0.213 nan 8.380 nan 0.000 0.423 141 L N 1.351 122.552 121.223 -0.037 0.000 2.270 141 L HA -0.207 4.133 4.340 0.000 0.000 0.217 141 L C 2.519 179.334 176.870 -0.092 0.000 1.107 141 L CA 1.135 55.937 54.840 -0.065 0.000 0.772 141 L CB -0.393 41.617 42.059 -0.082 0.000 0.902 141 L HN 0.335 nan 8.230 nan 0.000 0.439 142 Q N 0.060 119.774 119.800 -0.143 0.000 2.250 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 142 Q C 1.794 177.675 176.000 -0.199 0.000 0.941 142 Q CA 0.748 56.442 55.803 -0.180 0.000 0.872 142 Q CB 0.012 28.605 28.738 -0.241 0.000 0.965 142 Q HN 0.477 nan 8.270 nan 0.000 0.480 143 N N 1.062 119.628 118.700 -0.223 0.000 2.289 143 N HA -0.094 4.646 4.740 0.000 0.000 0.184 143 N C 1.328 176.794 175.510 -0.073 0.000 1.016 143 N CA 0.849 53.806 53.050 -0.155 0.000 0.872 143 N CB 0.107 38.549 38.487 -0.075 0.000 0.973 143 N HN 0.304 nan 8.380 nan 0.000 0.433 144 R N -0.099 120.366 120.500 -0.059 0.000 2.280 144 R HA 0.156 4.496 4.340 0.000 0.000 0.195 144 R C -0.132 176.143 176.300 -0.043 0.000 0.935 144 R CA -0.273 55.806 56.100 -0.035 0.000 1.033 144 R CB 0.347 30.634 30.300 -0.022 0.000 0.964 144 R HN -0.100 nan 8.270 nan 0.000 0.489 145 R N 1.562 122.025 120.500 -0.061 0.000 2.093 145 R HA -0.131 4.209 4.340 0.000 0.000 0.372 145 R C -1.530 174.742 176.300 -0.047 0.000 1.105 145 R CA 0.517 56.583 56.100 -0.057 0.000 0.794 145 R CB -1.736 28.536 30.300 -0.046 0.000 2.512 145 R HN 0.458 nan 8.270 nan 0.000 0.483 146 Q N 1.214 120.982 119.800 -0.052 0.000 2.814 146 Q HA 0.398 4.738 4.340 0.000 0.000 0.322 146 Q C -0.915 175.057 176.000 -0.046 0.000 0.861 146 Q CA -1.160 54.616 55.803 -0.044 0.000 0.773 146 Q CB 1.493 30.206 28.738 -0.043 0.000 1.423 146 Q HN 0.408 nan 8.270 nan 0.000 0.495 147 R N 1.907 122.382 120.500 -0.041 0.000 2.351 147 R HA 0.107 4.447 4.340 0.000 0.000 0.321 147 R C 0.310 176.574 176.300 -0.059 0.000 1.182 147 R CA 0.356 56.433 56.100 -0.039 0.000 1.011 147 R CB -0.084 30.198 30.300 -0.030 0.000 1.048 147 R HN 0.678 nan 8.270 nan 0.000 0.490 148 T N 0.631 115.150 114.554 -0.059 0.000 4.604 148 T HA 0.452 4.802 4.350 0.000 0.000 0.390 148 T C 0.735 175.358 174.700 -0.127 0.000 1.141 148 T CA 0.048 62.081 62.100 -0.111 0.000 0.919 148 T CB 0.286 69.132 68.868 -0.037 0.000 1.732 148 T HN 0.608 nan 8.240 nan 0.000 0.490 149 G N -0.037 108.651 108.800 -0.186 0.000 2.873 149 G HA2 0.364 4.324 3.960 0.000 0.000 0.507 149 G HA3 0.364 4.324 3.960 0.000 0.000 0.507 149 G C -1.207 173.516 174.900 -0.295 0.000 1.440 149 G CA -1.094 43.962 45.100 -0.073 0.000 1.016 149 G HN 0.587 nan 8.290 nan 0.000 0.615 150 F N 0.251 120.269 119.950 0.112 0.000 2.618 150 F HA 0.876 5.403 4.527 0.000 0.000 0.332 150 F C 0.689 176.592 175.800 0.171 0.000 1.061 150 F CA -1.123 56.914 58.000 0.061 0.000 0.974 150 F CB 2.191 41.191 39.000 -0.000 0.000 1.310 150 F HN 0.363 nan 8.300 nan 0.000 0.491 151 T N 2.071 116.676 114.554 0.085 0.000 2.792 151 T HA 0.690 5.040 4.350 0.000 0.000 0.280 151 T C -1.444 173.213 174.700 -0.071 0.000 0.990 151 T CA -0.353 61.828 62.100 0.134 0.000 0.960 151 T CB 0.382 69.285 68.868 0.058 0.000 0.939 151 T HN 0.216 nan 8.240 nan 0.000 0.439 152 F N 1.436 121.462 119.950 0.127 0.000 2.565 152 F HA 0.446 4.973 4.527 0.000 0.000 0.313 152 F C -0.019 175.863 175.800 0.137 0.000 1.091 152 F CA -1.340 56.730 58.000 0.115 0.000 0.915 152 F CB 1.289 40.334 39.000 0.075 0.000 1.208 152 F HN 0.533 nan 8.300 nan 0.000 0.453 153 H N 2.697 121.883 119.070 0.194 0.000 2.519 153 H HA 0.393 4.949 4.556 0.000 0.000 0.316 153 H C -0.304 175.089 175.328 0.109 0.000 1.065 153 H CA -1.131 54.988 56.048 0.118 0.000 1.264 153 H CB 0.875 30.676 29.762 0.066 0.000 1.413 153 H HN 0.599 nan 8.280 nan 0.000 0.465 154 K N 4.189 124.478 120.400 -0.186 0.000 3.689 154 K HA -0.122 4.198 4.320 0.000 0.000 0.276 154 K C -2.430 174.121 176.600 -0.082 0.000 0.932 154 K CA 0.485 56.651 56.287 -0.202 0.000 0.758 154 K CB -0.916 31.339 32.500 -0.407 0.000 1.500 154 K HN 0.632 nan 8.250 nan 0.000 0.448 155 P HA -0.125 nan 4.420 nan 0.000 0.269 155 P C -0.447 176.796 177.300 -0.095 0.000 1.211 155 P CA 0.206 63.274 63.100 -0.054 0.000 0.781 155 P CB 0.515 32.126 31.700 -0.149 0.000 0.877 156 N N 1.823 120.468 118.700 -0.091 0.000 3.044 156 N HA 0.123 4.863 4.740 0.000 0.000 0.254 156 N C 0.414 176.026 175.510 0.170 0.000 1.253 156 N CA -0.316 52.740 53.050 0.009 0.000 0.944 156 N CB -0.590 37.801 38.487 -0.159 0.000 1.217 156 N HN 0.239 nan 8.380 nan 0.000 0.498 157 I N 1.153 121.653 120.570 -0.117 0.000 3.265 157 I HA 0.327 4.497 4.170 0.000 0.000 0.282 157 I C -0.316 175.704 176.117 -0.161 0.000 1.207 157 I CA 0.412 61.581 61.300 -0.218 0.000 1.449 157 I CB 0.135 37.846 38.000 -0.481 0.000 1.121 157 I HN 0.126 nan 8.210 nan 0.000 0.442 158 F N 4.209 124.262 119.950 0.171 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.898 173.994 175.800 0.154 0.000 1.122 158 F CA -2.560 55.525 58.000 0.142 0.000 1.120 158 F CB 0.242 39.331 39.000 0.148 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.728 176.737 177.300 0.275 0.000 1.218 159 P CA -0.105 63.111 63.100 0.193 0.000 0.780 159 P CB 0.531 32.282 31.700 0.085 0.000 0.901 160 Y N 2.030 122.438 120.300 0.179 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.359 176.369 175.900 0.183 0.000 1.217 160 Y CA 1.204 59.415 58.100 0.186 0.000 1.506 160 Y CB 0.291 38.841 38.460 0.150 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.109 120.577 115.700 -0.386 0.000 2.689 161 S HA 0.780 5.250 4.470 0.000 0.000 0.274 161 S C -1.586 172.836 174.600 -0.296 0.000 1.176 161 S CA -0.178 57.931 58.200 -0.152 0.000 1.014 161 S CB 0.251 63.561 63.200 0.184 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.957 122.820 -0.362 0.000 2.410 162 A HA 0.872 5.192 4.320 0.000 0.000 0.289 162 A C -0.115 177.235 177.584 -0.391 0.000 1.200 162 A CA -0.436 51.392 52.037 -0.348 0.000 0.751 162 A CB 1.349 20.228 19.000 -0.203 0.000 1.161 162 A HN 0.958 nan 8.150 nan 0.000 0.459 163 S N 1.052 116.192 115.700 -0.934 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.541 172.263 174.600 -1.327 0.000 1.209 163 S CA -0.263 57.391 58.200 -0.911 0.000 0.884 163 S CB 0.929 63.760 63.200 -0.614 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.631 118.777 119.950 -0.904 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.998 174.773 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.057 58.000 -0.509 0.000 0.950 164 F CB 1.589 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.379 nan 8.300 nan 0.000 0.469 165 T N 2.845 117.636 114.554 0.394 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.030 173.816 174.700 0.244 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.205 70.242 68.868 0.282 0.000 1.005 165 T HN 0.646 nan 8.240 nan 0.000 0.444 166 L N 4.052 125.398 121.223 0.205 0.000 2.268 166 L HA 0.378 4.718 4.340 0.000 0.000 0.289 166 L C 1.185 178.035 176.870 -0.033 0.000 1.064 166 L CA -0.662 54.207 54.840 0.048 0.000 0.824 166 L CB 0.513 42.563 42.059 -0.014 0.000 1.202 166 L HN 0.629 nan 8.230 nan 0.000 0.433 167 N N 2.601 121.254 118.700 -0.078 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.518 175.968 175.510 -0.100 0.000 1.036 167 N CA 0.666 53.667 53.050 -0.083 0.000 0.901 167 N CB 0.478 38.908 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.029 121.454 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 4.340 0.000 0.000 0.291 168 R C -1.398 174.790 176.300 -0.187 0.000 1.046 168 R CA -0.179 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.274 31.509 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.080 118.657 115.700 -0.204 0.000 2.625 169 S HA 0.560 5.030 4.470 0.000 0.000 0.271 169 S C -1.547 172.877 174.600 -0.293 0.000 1.161 169 S CA -0.890 57.117 58.200 -0.320 0.000 0.820 169 S CB 2.399 65.371 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.953 118.604 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.727 176.000 -0.390 0.000 1.007 170 Q CA -1.746 53.886 55.803 -0.284 0.000 0.801 170 Q CB 0.212 28.853 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.129 178.474 177.300 0.074 0.000 1.158 171 P CA 3.347 66.412 63.100 -0.058 0.000 0.887 171 P CB -0.050 31.649 31.700 -0.002 0.000 0.792 172 A N -1.791 121.052 122.820 0.039 0.000 2.119 172 A HA -0.135 4.185 4.320 0.000 0.000 0.217 172 A C 0.344 178.066 177.584 0.229 0.000 1.153 172 A CA 0.956 53.071 52.037 0.131 0.000 0.692 172 A CB -1.496 17.552 19.000 0.079 0.000 0.799 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.526 118.539 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.164 175.519 175.328 0.046 0.000 1.176 173 H CA 0.941 56.946 56.048 -0.071 0.000 1.142 173 H CB -1.179 28.567 29.762 -0.028 0.000 1.475 173 H HN 0.811 nan 8.280 nan 0.000 0.423 174 D N -1.177 119.300 120.400 0.129 0.000 2.433 174 D HA 0.097 4.737 4.640 0.000 0.000 0.211 174 D C 0.328 176.823 176.300 0.325 0.000 1.114 174 D CA 0.061 54.219 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.197 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.513 119.262 118.700 0.082 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.482 173.904 175.510 -0.206 0.000 1.466 175 N CA -0.298 52.841 53.050 0.149 0.000 0.751 175 N CB 0.178 38.844 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.429 121.188 121.223 -0.774 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.127 176.837 176.870 -0.267 0.000 1.059 176 L CA -0.672 53.786 54.840 -0.636 0.000 0.801 176 L CB 1.415 42.928 42.059 -0.911 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.049 120.559 119.600 -0.151 0.000 2.322 177 M HA 0.636 5.117 4.480 0.000 0.000 0.285 177 M C -0.894 175.208 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.754 34.310 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.274 110.615 108.800 -0.765 0.000 2.360 178 G HA2 0.485 4.445 3.960 0.000 0.000 0.276 178 G HA3 0.485 4.445 3.960 0.000 0.000 0.276 178 G C -1.447 172.853 174.900 -1.000 0.000 1.256 178 G CA 0.124 44.834 45.100 -0.650 0.000 0.890 178 G HN 0.917 nan 8.290 nan 0.000 0.486 179 T N -1.995 112.323 114.554 -0.394 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.242 174.582 174.700 0.208 0.000 1.108 179 T CA -0.374 61.648 62.100 -0.131 0.000 1.004 179 T CB 1.859 70.786 68.868 0.098 0.000 1.159 179 T HN 1.522 nan 8.240 nan 0.000 0.499 180 M N 0.606 120.237 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.953 174.013 176.300 -0.557 0.000 1.192 180 M CA -0.861 54.227 55.300 -0.353 0.000 0.886 180 M CB 2.245 34.483 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.930 122.921 121.300 -0.515 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.821 173.772 176.519 0.123 0.000 1.233 181 W CA -1.137 56.060 57.345 -0.246 0.000 1.176 181 W CB 1.002 30.241 29.460 -0.368 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.371 124.876 121.223 0.471 0.000 2.491 182 L HA 0.550 4.890 4.340 0.000 0.000 0.267 182 L C -1.890 175.125 176.870 0.240 0.000 0.971 182 L CA -0.641 54.359 54.840 0.266 0.000 0.857 182 L CB 1.306 43.486 42.059 0.202 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.873 123.694 118.700 0.202 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.019 174.592 175.510 0.168 0.000 0.985 183 N CA -0.257 52.855 53.050 0.104 0.000 0.921 183 N CB 2.104 40.592 38.487 0.002 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.614 123.617 122.820 0.304 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.508 177.584 0.394 0.000 1.054 184 A CA -0.029 52.229 52.037 0.368 0.000 0.756 184 A CB 0.619 19.831 19.000 0.354 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.882 110.902 108.800 0.367 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.271 176.260 174.900 0.148 0.000 1.172 185 G CA 1.318 46.556 45.100 0.231 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.365 116.154 115.700 0.149 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.303 175.120 174.600 0.362 0.000 0.994 186 S CA 1.033 59.298 58.200 0.110 0.000 0.956 186 S CB 0.873 64.096 63.200 0.038 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.119 120.200 0.445 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.534 175.238 176.600 0.286 0.000 0.892 187 E CA -0.928 55.681 56.400 0.348 0.000 0.775 187 E CB 1.503 31.329 29.700 0.209 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.766 123.436 120.570 0.167 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.739 175.434 176.117 0.093 0.000 1.056 188 I CA -0.594 60.745 61.300 0.065 0.000 1.057 188 I CB 2.099 40.082 38.000 -0.029 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.710 124.586 119.800 0.126 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.590 174.543 176.000 0.223 0.000 1.048 189 Q CA -0.643 55.242 55.803 0.137 0.000 0.792 189 Q CB 3.715 32.511 28.738 0.097 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.114 121.079 119.914 0.085 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.787 174.293 176.094 -0.023 0.000 1.099 190 V CA -0.343 61.945 62.300 -0.020 0.000 0.920 190 V CB 1.912 33.549 31.823 -0.311 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.130 126.958 122.820 0.013 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.076 177.498 177.584 -0.015 0.000 1.068 191 A CA -0.146 51.922 52.037 0.052 0.000 0.743 191 A CB 1.882 20.997 19.000 0.192 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.705 109.397 108.800 -0.181 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.730 173.709 174.900 -0.769 0.000 1.194 192 G CA -0.481 43.842 45.100 -1.294 0.000 0.922 192 G HN 0.999 nan 8.290 nan 0.000 0.467 193 F N 0.541 120.272 119.950 -0.365 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.033 174.974 175.800 0.345 0.000 1.076 193 F CA -1.808 56.278 58.000 0.143 0.000 0.921 193 F CB 2.780 41.967 39.000 0.311 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.939 122.669 120.400 0.550 0.000 2.375 194 D HA 0.201 4.841 4.640 0.000 0.000 0.241 194 D C -0.136 176.410 176.300 0.409 0.000 1.361 194 D CA -0.508 53.722 54.000 0.382 0.000 0.995 194 D CB 0.438 41.376 40.800 0.230 0.000 1.312 194 D HN 0.700 nan 8.370 nan 0.000 0.576 195 Y N 1.506 121.904 120.300 0.164 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.454 178.216 175.900 -0.229 0.000 1.155 195 Y CA 1.078 59.254 58.100 0.126 0.000 1.203 195 Y CB 0.256 38.791 38.460 0.125 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.164 114.382 115.700 -0.257 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.091 175.421 174.600 -0.450 0.000 0.967 196 S CA 0.187 57.890 58.200 -0.827 0.000 0.920 196 S CB -0.617 62.372 63.200 -0.351 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.010 120.168 119.300 -0.236 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.400 176.261 174.990 -0.214 0.000 1.409 197 C CA 0.161 59.011 59.018 -0.280 0.000 2.024 197 C CB -3.002 24.380 27.740 -0.596 0.000 1.286 197 C HN 2.152 nan 8.230 nan 0.000 0.746 198 A N -0.837 121.900 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.738 177.584 -0.086 0.000 1.484 198 A CA 1.436 53.409 52.037 -0.107 0.000 0.813 198 A CB -1.792 17.146 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.138 120.658 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.391 177.510 176.117 0.004 0.000 1.111 199 I CA 2.504 63.790 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.023 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.532 119.233 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.030 175.527 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.448 53.050 0.005 0.000 0.867 200 N CB 0.358 38.861 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.080 124.874 122.820 -0.042 0.000 2.316 201 A HA 0.458 4.778 4.320 0.000 0.000 0.284 201 A C -2.166 175.383 177.584 -0.057 0.000 1.115 201 A CA -1.267 50.732 52.037 -0.064 0.000 0.812 201 A CB 0.184 19.128 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.180 nan 4.420 nan 0.000 0.263 202 P C 0.452 177.720 177.300 -0.054 0.000 1.195 202 P CA 1.455 64.523 63.100 -0.052 0.000 0.762 202 P CB 0.921 32.586 31.700 -0.058 0.000 0.799 203 A N 3.916 126.712 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.815 178.375 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.229 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -2.185 116.488 118.700 -0.046 0.000 2.721 204 N HA -0.186 4.554 4.740 0.000 0.000 0.249 204 N C -0.372 175.098 175.510 -0.066 0.000 1.072 204 N CA 1.394 54.411 53.050 -0.054 0.000 0.710 204 N CB -1.076 37.385 38.487 -0.043 0.000 0.993 204 N HN 0.856 nan 8.380 nan 0.000 0.547 205 I N -0.114 120.409 120.570 -0.079 0.000 2.533 205 I HA 0.256 4.426 4.170 0.000 0.000 0.290 205 I C -0.232 175.792 176.117 -0.155 0.000 1.056 205 I CA -0.804 60.441 61.300 -0.093 0.000 1.057 205 I CB 1.974 39.930 38.000 -0.073 0.000 1.240 205 I HN -0.061 nan 8.210 nan 0.000 0.423 206 Q N 5.035 124.708 119.800 -0.211 0.000 2.322 206 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 206 Q C -0.827 174.802 176.000 -0.618 0.000 0.985 206 Q CA -0.564 54.993 55.803 -0.410 0.000 0.849 206 Q CB 1.696 30.168 28.738 -0.442 0.000 1.274 206 Q HN 0.502 nan 8.270 nan 0.000 0.449 207 Q N 3.067 122.497 119.800 -0.616 0.000 2.259 207 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 207 Q C -1.578 173.875 176.000 -0.911 0.000 0.914 207 Q CA 0.143 55.601 55.803 -0.574 0.000 0.904 207 Q CB 0.613 29.149 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.849 120.504 119.950 -0.492 0.000 2.620 208 F HA 0.594 5.121 4.527 0.000 0.000 0.320 208 F C -0.237 175.168 175.800 -0.658 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.693 0.000 0.953 208 F CB 2.314 40.584 39.000 -1.216 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.516 120.594 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.225 174.430 176.600 0.091 0.000 0.953 209 E CA -0.752 55.609 56.400 -0.065 0.000 0.778 209 E CB 1.969 31.620 29.700 -0.083 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.595 122.680 119.070 0.025 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.530 173.723 175.328 -0.125 0.000 1.004 210 H CA -0.324 55.684 56.048 -0.068 0.000 1.288 210 H CB 0.831 30.605 29.762 0.021 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.486 125.726 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.738 175.034 176.117 -0.576 0.000 1.001 211 I CA -0.986 60.056 61.300 -0.431 0.000 1.119 211 I CB 1.965 39.809 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.771 125.453 119.914 -0.387 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.499 175.554 176.094 -0.068 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.641 33.229 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.752 124.533 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.813 175.261 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.384 55.803 0.047 0.000 0.900 213 Q CB 1.915 30.654 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.298 123.623 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.378 178.292 176.870 0.073 0.000 1.158 214 L CA -0.444 54.489 54.840 0.155 0.000 0.819 214 L CB 0.374 42.490 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.139 121.678 120.500 0.064 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.160 176.485 176.300 0.042 0.000 1.011 215 R CA 0.382 56.517 56.100 0.059 0.000 1.007 215 R CB -0.104 30.250 30.300 0.090 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.174 120.332 120.500 0.010 0.000 2.740 216 R HA 0.346 4.686 4.340 0.000 0.000 0.273 216 R C -0.841 175.395 176.300 -0.107 0.000 0.998 216 R CA -1.014 55.066 56.100 -0.033 0.000 0.900 216 R CB 1.937 32.237 30.300 -0.001 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.374 123.213 119.914 -0.125 0.000 2.715 217 V HA 0.242 4.362 4.120 0.000 0.000 0.299 217 V C 0.458 176.384 176.094 -0.281 0.000 1.054 217 V CA -0.067 62.108 62.300 -0.208 0.000 1.077 217 V CB 0.815 32.560 31.823 -0.130 0.000 0.972 217 V HN 0.400 nan 8.190 nan 0.000 0.484 218 L N 4.595 125.505 121.223 -0.523 0.000 2.322 218 L HA 0.543 4.883 4.340 0.000 0.000 0.281 218 L C 0.086 176.752 176.870 -0.340 0.000 1.014 218 L CA -0.202 54.369 54.840 -0.448 0.000 0.815 218 L CB 2.082 43.813 42.059 -0.548 0.000 1.247 218 L HN 0.629 nan 8.230 nan 0.000 0.421 219 T N -0.354 114.129 114.554 -0.118 0.000 2.950 219 T HA 0.287 4.637 4.350 0.000 0.000 0.288 219 T C 0.271 175.007 174.700 0.059 0.000 1.035 219 T CA -0.341 61.761 62.100 0.003 0.000 1.028 219 T CB 1.643 70.520 68.868 0.016 0.000 1.109 219 T HN 0.711 nan 8.240 nan 0.000 0.514 220 T N 0.703 115.306 114.554 0.082 0.000 4.096 220 T HA -0.159 4.191 4.350 0.000 0.000 0.343 220 T C 0.178 174.931 174.700 0.089 0.000 0.756 220 T CA 0.523 62.669 62.100 0.077 0.000 1.914 220 T CB -1.558 67.351 68.868 0.069 0.000 1.873 220 T HN 0.984 nan 8.240 nan 0.000 0.850 221 A N 0.997 123.889 122.820 0.120 0.000 2.362 221 A HA 0.556 4.876 4.320 0.000 0.000 0.276 221 A C 0.705 178.313 177.584 0.040 0.000 1.153 221 A CA -0.082 52.030 52.037 0.125 0.000 0.813 221 A CB 0.469 19.631 19.000 0.270 0.000 1.081 221 A HN 0.369 nan 8.150 nan 0.000 0.507 222 T N 3.704 118.289 114.554 0.052 0.000 2.743 222 T HA 0.543 4.893 4.350 0.000 0.000 0.292 222 T C -0.208 174.510 174.700 0.031 0.000 0.972 222 T CA 0.281 62.394 62.100 0.023 0.000 0.967 222 T CB -0.033 68.861 68.868 0.044 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.287 122.849 120.570 -0.014 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.136 176.265 176.117 0.020 0.000 1.049 223 I CA -0.804 60.509 61.300 0.022 0.000 1.063 223 I CB 2.421 40.423 38.000 0.004 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.502 121.095 114.554 0.064 0.000 2.767 224 T HA 0.453 4.803 4.350 0.000 0.000 0.284 224 T C -0.641 174.115 174.700 0.092 0.000 0.973 224 T CA -0.359 61.780 62.100 0.064 0.000 0.996 224 T CB 0.950 69.860 68.868 0.071 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.533 126.819 121.223 0.105 0.000 2.356 225 L HA 0.662 5.002 4.340 0.000 0.000 0.277 225 L C -1.542 175.470 176.870 0.238 0.000 0.996 225 L CA -0.745 54.194 54.840 0.166 0.000 0.822 225 L CB 1.246 43.402 42.059 0.162 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.213 127.528 121.223 0.153 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.376 174.358 176.870 -0.227 0.000 0.998 226 L CA -1.717 53.117 54.840 -0.010 0.000 0.817 226 L CB 2.854 44.891 42.059 -0.038 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.251 nan 4.420 nan 0.000 0.276 227 P C -1.399 175.715 177.300 -0.310 0.000 1.244 227 P CA 0.016 62.724 63.100 -0.653 0.000 0.801 227 P CB 0.853 31.940 31.700 -1.021 0.000 1.006 228 D N -1.692 118.580 120.400 -0.215 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.853 175.394 176.300 -0.088 0.000 3.140 228 D CA 0.636 54.563 54.000 -0.123 0.000 2.729 228 D CB -1.169 39.572 40.800 -0.100 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.069 124.867 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.142 178.698 177.584 -0.046 0.000 1.321 229 A CA -0.473 51.558 52.037 -0.009 0.000 0.804 229 A CB 0.422 19.505 19.000 0.138 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.106 121.269 120.200 -0.063 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.909 178.462 176.600 -0.079 0.000 0.998 230 E CA 1.443 57.823 56.400 -0.033 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.002 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.290 120.631 120.500 -0.265 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.602 176.295 176.300 -1.012 0.000 1.131 231 R CA 1.102 56.884 56.100 -0.530 0.000 0.982 231 R CB 0.014 29.809 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.870 118.925 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.670 176.332 175.800 -0.230 0.000 1.169 232 F CA -0.575 57.258 58.000 -0.279 0.000 1.299 232 F CB 1.373 40.352 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.055 115.597 115.700 -0.264 0.000 2.578 233 S HA 0.220 4.690 4.470 0.000 0.000 0.231 233 S C -0.131 174.406 174.600 -0.105 0.000 0.994 233 S CA -0.246 57.884 58.200 -0.116 0.000 0.956 233 S CB -0.139 63.057 63.200 -0.006 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.170 120.077 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.340 172.370 175.800 -0.151 0.000 1.057 234 F CA -3.690 54.247 58.000 -0.106 0.000 0.957 234 F CB -0.487 38.477 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.079 176.321 177.300 0.166 0.000 1.193 235 P CA 0.011 63.121 63.100 0.016 0.000 0.763 235 P CB 0.507 32.279 31.700 0.120 0.000 0.810 236 R N 1.474 122.028 120.500 0.091 0.000 2.740 236 R HA 0.641 4.981 4.340 0.000 0.000 0.273 236 R C -1.447 174.891 176.300 0.063 0.000 0.998 236 R CA -1.111 55.046 56.100 0.095 0.000 0.900 236 R CB 2.085 32.394 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.074 123.982 119.914 -0.010 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.320 175.606 176.094 -0.280 0.000 1.016 237 V CA -0.450 61.796 62.300 -0.089 0.000 0.840 237 V CB 1.359 33.173 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 4.612 124.810 120.570 -0.621 0.000 2.693 238 I HA 0.484 4.654 4.170 0.000 0.000 0.303 238 I C -0.125 175.679 176.117 -0.522 0.000 1.025 238 I CA -0.911 59.939 61.300 -0.749 0.000 1.086 238 I CB 2.241 39.342 38.000 -1.498 0.000 1.268 238 I HN 0.694 nan 8.210 nan 0.000 0.440 239 N N 2.719 121.330 118.700 -0.149 0.000 2.525 239 N HA 0.121 4.861 4.740 0.000 0.000 0.271 239 N C -0.371 175.346 175.510 0.345 0.000 1.194 239 N CA -0.522 52.572 53.050 0.072 0.000 0.964 239 N CB 0.836 39.383 38.487 0.101 0.000 1.126 239 N HN 0.641 nan 8.380 nan 0.000 0.452 240 S N 0.210 116.114 115.700 0.340 0.000 2.600 240 S HA 0.390 4.860 4.470 0.000 0.000 0.265 240 S C 1.451 176.313 174.600 0.436 0.000 1.325 240 S CA -0.328 58.119 58.200 0.412 0.000 1.002 240 S CB 0.521 63.821 63.200 0.168 0.000 0.921 240 S HN 0.853 nan 8.310 nan 0.000 0.554 241 A N 0.861 123.943 122.820 0.436 0.000 1.948 241 A HA -0.140 4.180 4.320 0.000 0.000 0.220 241 A C 1.508 179.158 177.584 0.109 0.000 1.177 241 A CA 1.840 53.993 52.037 0.194 0.000 0.636 241 A CB -0.895 18.172 19.000 0.111 0.000 0.815 241 A HN 0.845 nan 8.150 nan 0.000 0.449 242 D N -1.559 118.916 120.400 0.124 0.000 2.340 242 D HA 0.270 4.910 4.640 0.000 0.000 0.220 242 D C 1.439 177.789 176.300 0.083 0.000 1.039 242 D CA 1.009 55.059 54.000 0.084 0.000 0.866 242 D CB -0.079 40.768 40.800 0.079 0.000 0.913 242 D HN 0.608 nan 8.370 nan 0.000 0.523 243 G N 0.889 109.754 108.800 0.108 0.000 2.189 243 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 243 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 243 G C 1.266 176.213 174.900 0.077 0.000 0.975 243 G CA 0.637 45.792 45.100 0.092 0.000 0.644 243 G HN 0.513 nan 8.290 nan 0.000 0.537 244 A N -1.554 121.316 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.359 178.983 177.584 0.066 0.000 1.156 244 A CA 2.531 54.610 52.037 0.069 0.000 0.683 244 A CB 0.105 19.148 19.000 0.071 0.000 0.808 244 A HN 1.454 nan 8.150 nan 0.000 0.455 245 T N -2.363 112.235 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.270 173.458 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.212 70.117 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.599 115.171 114.554 0.029 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.872 173.857 174.700 0.048 0.000 1.027 246 T CA -0.896 61.207 62.100 0.005 0.000 0.988 246 T CB 1.191 70.040 68.868 -0.031 0.000 1.043 246 T HN 0.748 nan 8.240 nan 0.000 0.461 247 W N 1.806 123.001 121.300 -0.174 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.718 174.863 176.519 0.104 0.000 1.100 247 W CA -1.802 55.488 57.345 -0.092 0.000 1.195 247 W CB 0.539 29.855 29.460 -0.240 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.544 123.019 120.300 0.292 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.770 174.384 175.900 0.423 0.000 1.014 248 Y CA -2.668 55.559 58.100 0.211 0.000 1.111 248 Y CB 0.977 39.555 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.092 126.836 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.066 174.355 175.800 -0.631 0.000 1.125 249 F CA -1.296 56.510 58.000 -0.324 0.000 0.989 249 F CB 0.930 39.722 39.000 -0.347 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.723 125.946 118.700 -0.796 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.083 171.929 175.510 -0.830 0.000 1.396 250 N CA -2.251 50.234 53.050 -0.941 0.000 0.823 250 N CB 0.947 38.799 38.487 -1.059 0.000 1.162 250 N HN 0.122 nan 8.380 nan 0.000 0.503 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.857 176.283 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.424 63.100 -0.639 0.000 0.780 251 P CB 1.443 32.715 31.700 -0.714 0.000 0.901 252 V N 4.256 124.119 119.914 -0.085 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.927 175.213 176.094 0.076 0.000 1.042 252 V CA -0.954 61.360 62.300 0.023 0.000 0.872 252 V CB 1.330 33.209 31.823 0.092 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.274 127.876 120.570 0.054 0.000 2.385 253 I HA 0.501 4.671 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.071 0.000 0.988 253 I CA -0.318 61.019 61.300 0.062 0.000 1.265 253 I CB 1.330 39.347 38.000 0.029 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.469 126.739 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.192 177.096 176.870 0.058 0.000 1.012 254 L CA -0.784 54.097 54.840 0.069 0.000 0.820 254 L CB 1.295 43.395 42.059 0.068 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.069 121.599 120.500 0.050 0.000 2.491 255 R HA 0.366 4.706 4.340 0.000 0.000 0.283 255 R C -2.441 173.914 176.300 0.093 0.000 1.072 255 R CA -1.257 54.869 56.100 0.043 0.000 1.048 255 R CB -0.479 29.847 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.005 nan 4.420 nan 0.000 0.271 256 P C -1.170 176.267 177.300 0.228 0.000 1.220 256 P CA -0.187 63.036 63.100 0.205 0.000 0.768 256 P CB 0.807 32.609 31.700 0.169 0.000 0.848 257 N N 3.398 122.233 118.700 0.225 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.025 175.637 175.510 0.171 0.000 1.083 257 N CA -0.266 52.886 53.050 0.170 0.000 0.951 257 N CB 0.047 38.605 38.487 0.118 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.980 119.758 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.131 174.457 175.510 0.131 0.000 1.031 258 N CA 0.410 53.520 53.050 0.100 0.000 0.720 258 N CB -1.257 37.267 38.487 0.062 0.000 0.930 258 N HN 0.289 nan 8.380 nan 0.000 0.543 259 V N 0.593 120.606 119.914 0.165 0.000 2.585 259 V HA 0.030 4.150 4.120 0.000 0.000 0.296 259 V C 0.859 177.008 176.094 0.091 0.000 1.035 259 V CA 0.561 62.974 62.300 0.188 0.000 1.084 259 V CB 0.897 32.859 31.823 0.231 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 3.544 123.807 120.200 0.105 0.000 2.281 260 E HA 0.461 4.811 4.350 0.000 0.000 0.266 260 E C -1.558 175.066 176.600 0.040 0.000 0.893 260 E CA -0.540 55.892 56.400 0.053 0.000 0.798 260 E CB 2.465 32.182 29.700 0.029 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.116 123.045 119.914 0.026 0.000 2.398 261 V HA 0.300 4.420 4.120 0.000 0.000 0.286 261 V C -0.263 175.743 176.094 -0.147 0.000 1.026 261 V CA -0.552 61.702 62.300 -0.077 0.000 0.868 261 V CB 1.561 33.360 31.823 -0.041 0.000 0.982 261 V HN 0.625 nan 8.190 nan 0.000 0.443 262 E N 3.936 123.961 120.200 -0.292 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.637 174.693 176.600 -0.450 0.000 0.883 262 E CA -0.492 55.766 56.400 -0.236 0.000 0.761 262 E CB 2.328 31.958 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.024 122.942 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.472 175.361 175.800 0.055 0.000 1.117 263 F CA -0.734 57.215 58.000 -0.085 0.000 1.071 263 F CB 0.538 39.373 39.000 -0.275 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.114 125.467 121.223 0.217 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.969 176.030 176.870 0.214 0.000 1.020 264 L CA -0.887 54.054 54.840 0.169 0.000 0.812 264 L CB 1.641 43.747 42.059 0.079 0.000 1.264 264 L HN 0.430 nan 8.230 nan 0.000 0.439 265 L N 2.805 124.114 121.223 0.144 0.000 2.404 265 L HA 0.537 4.877 4.340 0.000 0.000 0.272 265 L C -0.439 176.470 176.870 0.064 0.000 0.980 265 L CA -0.029 54.879 54.840 0.113 0.000 0.836 265 L CB 0.980 43.104 42.059 0.108 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.248 122.976 118.700 0.047 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.989 176.511 175.510 0.021 0.000 1.048 266 N CA 1.339 54.404 53.050 0.025 0.000 0.714 266 N CB -1.248 37.249 38.487 0.017 0.000 0.959 266 N HN 1.299 nan 8.380 nan 0.000 0.544 267 G N -1.696 107.119 108.800 0.025 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.770 174.900 0.015 0.000 0.988 267 G CA 0.499 45.607 45.100 0.013 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.189 120.006 119.800 0.027 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.640 176.664 176.000 0.040 0.000 0.917 268 Q CA -0.618 55.200 55.803 0.026 0.000 0.919 268 Q CB 1.539 30.293 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.538 124.123 120.570 0.025 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.047 177.189 176.117 0.042 0.000 1.106 269 I CA -0.027 61.291 61.300 0.030 0.000 1.402 269 I CB 0.441 38.440 38.000 -0.001 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.952 125.573 120.570 0.084 0.000 2.810 270 I HA 0.108 4.278 4.170 0.000 0.000 0.262 270 I C 0.432 176.582 176.117 0.054 0.000 1.131 270 I CA 0.673 62.023 61.300 0.084 0.000 1.453 270 I CB -0.612 37.472 38.000 0.141 0.000 1.161 270 I HN 0.550 nan 8.210 nan 0.000 0.444 271 N N -0.424 118.329 118.700 0.089 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.716 174.773 175.510 -0.036 0.000 1.076 271 N CA -0.196 52.848 53.050 -0.009 0.000 0.792 271 N CB 2.643 41.176 38.487 0.077 0.000 1.498 271 N HN -0.121 nan 8.380 nan 0.000 0.474 272 T N 1.030 115.388 114.554 -0.327 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.385 174.700 -0.539 0.000 1.064 272 T CA -0.374 61.570 62.100 -0.260 0.000 1.008 272 T CB 0.370 69.156 68.868 -0.136 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.481 122.803 120.300 0.037 0.000 2.373 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 273 Y C -0.055 175.817 175.900 -0.047 0.000 0.979 273 Y CA -1.021 57.079 58.100 0.000 0.000 1.080 273 Y CB 2.285 40.760 38.460 0.025 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.302 122.140 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.126 176.080 176.000 -0.075 0.000 0.993 274 Q CA 0.110 55.911 55.803 -0.003 0.000 0.854 274 Q CB 1.534 30.268 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.151 125.869 122.820 -0.169 0.000 2.799 275 A HA -0.279 4.041 4.320 0.000 0.000 0.287 275 A C 0.119 177.302 177.584 -0.667 0.000 1.484 275 A CA 1.326 53.116 52.037 -0.411 0.000 0.813 275 A CB -1.364 17.548 19.000 -0.146 0.000 1.009 275 A HN 0.592 nan 8.150 nan 0.000 0.545 276 R N -0.343 119.821 120.500 -0.559 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.683 175.311 176.300 -0.509 0.000 1.010 276 R CA -0.445 55.409 56.100 -0.410 0.000 0.871 276 R CB 0.182 30.406 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.108 123.063 119.950 0.009 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.418 177.207 175.800 -0.017 0.000 1.090 277 F CA 0.497 58.495 58.000 -0.005 0.000 1.065 277 F CB 2.047 41.050 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.938 109.837 108.800 0.165 0.000 2.395 278 G HA2 -0.074 3.886 3.960 0.000 0.000 0.201 278 G HA3 -0.074 3.886 3.960 0.000 0.000 0.201 278 G C -1.060 173.852 174.900 0.019 0.000 1.206 278 G CA -0.921 44.225 45.100 0.076 0.000 1.210 278 G HN 0.613 nan 8.290 nan 0.000 0.557 279 T N 1.869 116.414 114.554 -0.014 0.000 2.744 279 T HA 0.615 4.965 4.350 0.000 0.000 0.291 279 T C 0.411 175.034 174.700 -0.127 0.000 0.957 279 T CA 0.474 62.546 62.100 -0.046 0.000 1.002 279 T CB 0.471 69.328 68.868 -0.018 0.000 0.919 279 T HN 1.078 nan 8.240 nan 0.000 0.468 280 I N 0.330 120.776 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.244 174.701 176.117 -0.287 0.000 1.101 280 I CA -1.489 59.565 61.300 -0.409 0.000 1.031 280 I CB 1.886 39.335 38.000 -0.918 0.000 1.231 280 I HN 0.271 nan 8.210 nan 0.000 0.427 281 I N 3.617 124.065 120.570 -0.204 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.266 176.296 176.117 -0.144 0.000 0.987 281 I CA -0.617 60.618 61.300 -0.108 0.000 1.185 281 I CB 1.460 39.457 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.969 129.601 122.820 -0.314 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.004 178.572 177.584 -0.026 0.000 1.309 282 A CA -0.732 51.006 52.037 -0.499 0.000 0.839 282 A CB 0.475 18.579 19.000 -1.492 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.821 122.355 120.500 0.057 0.000 2.240 283 R HA 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.140 176.531 176.300 0.152 0.000 1.011 283 R CA 1.180 57.341 56.100 0.102 0.000 1.007 283 R CB 0.142 30.483 30.300 0.068 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.072 118.780 118.700 0.253 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.865 175.510 0.312 0.000 1.146 284 N CA -0.763 52.396 53.050 0.182 0.000 0.974 284 N CB 0.957 39.505 38.487 0.102 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.474 121.476 119.950 0.087 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.875 174.995 175.800 0.116 0.000 1.118 285 F CA -0.827 57.253 58.000 0.134 0.000 0.959 285 F CB 1.052 40.208 39.000 0.260 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.103 119.383 120.400 0.144 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.106 176.300 0.189 0.000 1.159 286 D CA -0.041 53.991 54.000 0.053 0.000 0.828 286 D CB 0.899 41.714 40.800 0.024 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.318 115.082 114.554 0.349 0.000 2.982 287 T HA 0.527 4.877 4.350 0.000 0.000 0.321 287 T C -0.830 174.025 174.700 0.259 0.000 1.229 287 T CA -0.575 61.676 62.100 0.252 0.000 1.044 287 T CB 1.948 70.880 68.868 0.107 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.177 122.809 120.570 0.103 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.068 175.937 176.117 -0.186 0.000 1.014 288 I CA -0.882 60.333 61.300 -0.142 0.000 1.093 288 I CB 2.021 39.959 38.000 -0.103 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.559 126.912 120.500 -0.245 0.000 2.476 289 R HA 0.613 4.953 4.340 0.000 0.000 0.305 289 R C -2.071 174.156 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.354 31.582 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.899 124.118 121.223 -0.007 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.402 176.628 176.870 0.268 0.000 1.022 290 L CA -0.197 54.718 54.840 0.126 0.000 0.814 290 L CB 1.986 44.156 42.059 0.185 0.000 1.217 290 L HN 0.509 nan 8.230 nan 0.000 0.420 291 S N 3.647 119.491 115.700 0.241 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.764 174.039 174.600 0.338 0.000 1.091 291 S CA -0.555 57.750 58.200 0.175 0.000 1.057 291 S CB 1.143 64.369 63.200 0.042 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.127 119.896 119.950 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.059 174.866 175.800 0.208 0.000 1.129 292 F CA -1.209 56.883 58.000 0.153 0.000 0.948 292 F CB 1.156 40.256 39.000 0.167 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.464 121.425 119.800 0.269 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.937 174.226 176.000 0.272 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.352 32.109 28.738 0.032 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.532 122.885 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.346 175.558 176.870 0.056 0.000 1.013 294 L CA -0.145 54.819 54.840 0.206 0.000 0.819 294 L CB 1.346 43.589 42.059 0.308 0.000 1.227 294 L HN 0.727 nan 8.230 nan 0.000 0.417 295 M N 5.364 124.985 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.410 175.863 176.300 -0.046 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.155 33.760 32.600 0.007 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.830 126.280 120.500 -0.083 0.000 2.502 296 R HA 0.204 4.544 4.340 0.000 0.000 0.292 296 R C -2.395 173.860 176.300 -0.076 0.000 0.998 296 R CA -0.905 55.115 56.100 -0.134 0.000 1.056 296 R CB 0.149 30.372 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.005 nan 4.420 nan 0.000 0.262 297 P C -2.030 175.274 177.300 0.008 0.000 1.199 297 P CA -0.894 62.202 63.100 -0.007 0.000 0.763 297 P CB 0.642 32.360 31.700 0.030 0.000 0.790 298 P HA -0.115 nan 4.420 nan 0.000 0.221 298 P C 0.099 177.414 177.300 0.026 0.000 1.150 298 P CA 1.396 64.505 63.100 0.015 0.000 0.800 298 P CB 0.433 32.140 31.700 0.012 0.000 0.787 299 N N 0.097 118.816 118.700 0.031 0.000 2.346 299 N HA 0.383 5.123 4.740 0.000 0.000 0.289 299 N C -1.238 174.301 175.510 0.047 0.000 1.027 299 N CA -0.464 52.607 53.050 0.035 0.000 0.864 299 N CB 1.151 39.655 38.487 0.028 0.000 1.370 299 N HN -0.163 nan 8.380 nan 0.000 0.481 300 M N 1.531 121.163 119.600 0.053 0.000 2.327 300 M HA 0.267 4.747 4.480 0.000 0.000 0.298 300 M C 0.261 176.587 176.300 0.042 0.000 1.065 300 M CA -0.878 54.461 55.300 0.064 0.000 0.916 300 M CB 2.095 34.755 32.600 0.100 0.000 1.630 300 M HN 0.538 nan 8.290 nan 0.000 0.442 301 T N -0.718 113.855 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.113 172.591 174.700 0.006 0.000 1.036 301 T CA -1.191 60.917 62.100 0.014 0.000 1.044 301 T CB 0.282 69.154 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.137 nan 4.420 nan 0.000 0.216 302 P C 1.760 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.814 64.907 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.012 0.000 0.791 303 A N -0.935 121.857 122.820 -0.048 0.000 1.940 303 A HA -0.179 4.141 4.320 0.000 0.000 0.219 303 A C 2.319 179.823 177.584 -0.133 0.000 1.176 303 A CA 2.001 53.987 52.037 -0.086 0.000 0.631 303 A CB -1.658 17.298 19.000 -0.074 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.476 119.386 119.914 -0.085 0.000 2.346 304 V HA -0.140 3.980 4.120 0.000 0.000 0.244 304 V C 3.039 179.072 176.094 -0.102 0.000 1.037 304 V CA 1.616 63.863 62.300 -0.088 0.000 1.029 304 V CB -1.243 30.607 31.823 0.046 0.000 0.663 304 V HN 0.596 nan 8.190 nan 0.000 0.454 305 A N 0.377 123.191 122.820 -0.009 0.000 1.948 305 A HA -0.214 4.106 4.320 0.000 0.000 0.220 305 A C 2.366 179.931 177.584 -0.032 0.000 1.177 305 A CA 2.252 54.310 52.037 0.035 0.000 0.636 305 A CB -0.796 18.228 19.000 0.039 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.628 122.132 122.820 -0.100 0.000 2.070 306 A HA 0.057 4.377 4.320 0.000 0.000 0.220 306 A C 2.023 179.483 177.584 -0.206 0.000 1.159 306 A CA 1.374 53.343 52.037 -0.114 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.404 118.536 121.223 -0.471 0.000 2.270 307 L HA 0.109 4.449 4.340 0.000 0.000 0.210 307 L C 0.059 176.555 176.870 -0.624 0.000 1.104 307 L CA 0.360 54.739 54.840 -0.768 0.000 0.804 307 L CB -0.101 41.103 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.488 121.476 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.944 173.928 175.800 0.120 0.000 1.150 308 F CA -2.258 55.792 58.000 0.084 0.000 1.220 308 F CB 0.206 39.225 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.165 nan 4.420 nan 0.000 0.274 309 P C -0.303 177.194 177.300 0.328 0.000 1.256 309 P CA -0.191 63.073 63.100 0.272 0.000 0.795 309 P CB 1.311 33.162 31.700 0.252 0.000 1.038 310 N N -0.822 118.018 118.700 0.233 0.000 2.457 310 N HA 0.123 4.863 4.740 0.000 0.000 0.180 310 N C 0.472 176.136 175.510 0.258 0.000 1.050 310 N CA 0.360 53.542 53.050 0.220 0.000 0.906 310 N CB 0.045 38.614 38.487 0.136 0.000 0.968 310 N HN 0.489 nan 8.380 nan 0.000 0.445 311 A N 0.022 122.969 122.820 0.211 0.000 2.454 311 A HA 0.416 4.736 4.320 0.000 0.000 0.302 311 A C -0.700 176.781 177.584 -0.171 0.000 1.079 311 A CA -0.753 51.318 52.037 0.055 0.000 0.731 311 A CB 1.195 20.203 19.000 0.014 0.000 1.299 311 A HN 0.035 nan 8.150 nan 0.000 0.413 312 Q N 1.261 120.719 119.800 -0.570 0.000 2.524 312 Q HA 0.287 4.627 4.340 0.000 0.000 0.246 312 Q C -1.864 173.972 176.000 -0.273 0.000 1.063 312 Q CA -1.142 54.188 55.803 -0.789 0.000 0.945 312 Q CB -0.020 28.313 28.738 -0.675 0.000 1.292 312 Q HN 0.599 nan 8.270 nan 0.000 0.518 313 P HA 0.041 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.004 0.000 1.216 313 P CA 0.345 63.373 63.100 -0.119 0.000 0.776 313 P CB 0.326 32.032 31.700 0.011 0.000 0.881 314 F N 1.511 121.584 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.510 175.800 0.222 0.000 1.122 314 F CA -0.403 57.747 58.000 0.249 0.000 1.139 314 F CB 1.082 40.287 39.000 0.342 0.000 1.220 314 F HN 0.341 nan 8.300 nan 0.000 0.499 315 E N 1.468 121.796 120.200 0.213 0.000 2.415 315 E HA 0.048 4.398 4.350 0.000 0.000 0.197 315 E C -0.111 176.026 176.600 -0.772 0.000 1.007 315 E CA 0.276 56.574 56.400 -0.170 0.000 0.890 315 E CB 0.477 30.070 29.700 -0.179 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.483 119.382 119.070 -0.285 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.849 174.355 175.328 -0.207 0.000 1.019 316 H CA -0.434 55.381 56.048 -0.388 0.000 1.213 316 H CB 0.766 30.363 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.227 120.229 119.070 -0.114 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.253 175.649 175.328 0.113 0.000 1.070 317 H CA -0.831 55.152 56.048 -0.109 0.000 1.257 317 H CB 0.871 30.312 29.762 -0.535 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.911 126.929 122.820 0.329 0.000 2.566 318 A HA 0.178 4.498 4.320 0.000 0.000 0.245 318 A C 0.151 177.908 177.584 0.289 0.000 1.056 318 A CA 0.297 52.473 52.037 0.232 0.000 0.757 318 A CB -0.085 18.923 19.000 0.015 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.013 116.708 114.554 0.235 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.389 174.414 174.700 0.172 0.000 1.031 319 T CA -0.173 62.082 62.100 0.259 0.000 0.993 319 T CB 1.442 70.490 68.868 0.300 0.000 1.045 319 T HN 1.357 nan 8.240 nan 0.000 0.454 320 V N 0.034 120.043 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.024 176.100 176.094 0.050 0.000 1.072 320 V CA -0.597 61.788 62.300 0.143 0.000 0.937 320 V CB 1.601 33.592 31.823 0.280 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.938 110.675 108.800 -0.104 0.000 2.687 321 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 321 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 321 G C -1.899 172.769 174.900 -0.386 0.000 1.420 321 G CA -0.920 44.000 45.100 -0.300 0.000 0.796 321 G HN 0.900 nan 8.290 nan 0.000 0.485 322 L N -0.516 120.476 121.223 -0.385 0.000 2.424 322 L HA 0.703 5.043 4.340 0.000 0.000 0.258 322 L C -0.669 176.136 176.870 -0.109 0.000 0.995 322 L CA -0.808 53.886 54.840 -0.243 0.000 0.821 322 L CB 2.932 44.820 42.059 -0.285 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.691 117.222 114.554 -0.040 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.135 173.601 174.700 0.060 0.000 0.993 323 T CA -0.343 61.764 62.100 0.012 0.000 0.975 323 T CB 1.778 70.647 68.868 0.002 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.922 125.200 121.223 0.092 0.000 2.409 324 L HA 0.704 5.044 4.340 0.000 0.000 0.272 324 L C -1.024 175.952 176.870 0.176 0.000 0.980 324 L CA -0.670 54.253 54.840 0.138 0.000 0.826 324 L CB 1.155 43.305 42.059 0.152 0.000 1.268 324 L HN 0.529 nan 8.230 nan 0.000 0.407 325 R N 5.954 126.554 120.500 0.168 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.146 175.257 176.300 0.171 0.000 0.968 325 R CA -0.754 55.451 56.100 0.175 0.000 0.872 325 R CB 2.268 32.643 30.300 0.125 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.794 124.480 120.570 0.193 0.000 2.294 326 I HA 0.020 4.190 4.170 0.000 0.000 0.295 326 I C 1.232 177.417 176.117 0.114 0.000 1.098 326 I CA -0.140 61.258 61.300 0.163 0.000 1.277 326 I CB 0.873 38.980 38.000 0.177 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.737 124.007 120.200 0.117 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.602 177.316 176.600 0.190 0.000 0.987 327 E CA 0.856 57.341 56.400 0.143 0.000 0.799 327 E CB 0.077 29.867 29.700 0.150 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.197 114.601 115.700 0.164 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.891 174.600 0.149 0.000 1.149 328 S CA -0.390 57.920 58.200 0.184 0.000 0.837 328 S CB 2.638 65.945 63.200 0.178 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.507 123.429 122.820 0.169 0.000 2.566 329 A HA 0.746 5.066 4.320 0.000 0.000 0.290 329 A C -1.708 175.989 177.584 0.188 0.000 1.071 329 A CA -0.695 51.422 52.037 0.133 0.000 0.658 329 A CB 0.788 19.830 19.000 0.070 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.264 119.733 119.914 0.139 0.000 2.628 330 V HA 0.660 4.780 4.120 0.000 0.000 0.306 330 V C -0.347 175.805 176.094 0.097 0.000 1.045 330 V CA -0.467 61.956 62.300 0.205 0.000 0.905 330 V CB 1.364 33.280 31.823 0.155 0.000 0.997 330 V HN 1.257 nan 8.190 nan 0.000 0.436 331 C N 2.908 122.307 119.300 0.164 0.000 2.626 331 C HA 0.455 4.915 4.460 0.000 0.000 0.310 331 C C 1.367 176.494 174.990 0.228 0.000 1.191 331 C CA -0.355 58.682 59.018 0.032 0.000 1.517 331 C CB 1.722 29.319 27.740 -0.238 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.173 121.455 120.200 0.137 0.000 2.358 332 E HA 0.041 4.391 4.350 0.000 0.000 0.195 332 E C 0.309 177.032 176.600 0.205 0.000 1.010 332 E CA 0.593 57.112 56.400 0.199 0.000 0.856 332 E CB 0.357 30.104 29.700 0.078 0.000 0.795 332 E HN 0.681 nan 8.360 nan 0.000 0.504 333 S N 0.155 115.888 115.700 0.054 0.000 2.549 333 S HA 0.283 4.753 4.470 0.000 0.000 0.297 333 S C -0.371 174.140 174.600 -0.147 0.000 1.115 333 S CA -0.928 57.247 58.200 -0.040 0.000 1.059 333 S CB 1.939 65.126 63.200 -0.022 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.888 121.666 119.914 -0.226 0.000 2.843 334 V HA 0.547 4.667 4.120 0.000 0.000 0.305 334 V C -0.402 175.807 176.094 0.191 0.000 1.065 334 V CA -0.027 62.204 62.300 -0.115 0.000 1.116 334 V CB -0.430 31.369 31.823 -0.040 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.462 123.905 121.223 0.368 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.168 177.191 176.870 0.254 0.000 1.026 335 L CA -0.744 54.247 54.840 0.251 0.000 0.842 335 L CB 2.083 44.061 42.059 -0.135 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.196 122.820 -0.394 0.000 2.322 336 A HA 0.637 4.957 4.320 0.000 0.000 0.269 336 A C -0.980 176.478 177.584 -0.211 0.000 1.094 336 A CA -0.076 51.653 52.037 -0.513 0.000 0.807 336 A CB 0.474 18.681 19.000 -1.321 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.027 119.321 120.400 -0.087 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.162 176.422 176.300 -0.066 0.000 1.234 337 D CA 0.161 54.164 54.000 0.006 0.000 0.989 337 D CB 0.971 41.928 40.800 0.262 0.000 1.442 337 D HN 0.484 nan 8.370 nan 0.000 0.537 338 A N -0.680 122.104 122.820 -0.060 0.000 2.251 338 A HA 0.293 4.613 4.320 0.000 0.000 0.209 338 A C 1.256 178.842 177.584 0.003 0.000 1.187 338 A CA 0.710 52.705 52.037 -0.071 0.000 0.823 338 A CB -0.336 18.566 19.000 -0.162 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.788 114.931 115.700 0.032 0.000 2.741 339 S HA 0.155 4.625 4.470 0.000 0.000 0.245 339 S C 0.621 175.199 174.600 -0.036 0.000 1.083 339 S CA -0.164 58.059 58.200 0.039 0.000 0.873 339 S CB 0.231 63.493 63.200 0.104 0.000 0.814 339 S HN 0.488 nan 8.310 nan 0.000 0.476 340 K N 2.380 122.737 120.400 -0.072 0.000 2.270 340 K HA 0.199 4.519 4.320 0.000 0.000 0.276 340 K C 0.736 177.219 176.600 -0.196 0.000 1.023 340 K CA 0.340 56.540 56.287 -0.145 0.000 0.955 340 K CB 0.648 33.042 32.500 -0.177 0.000 0.975 340 K HN 0.295 nan 8.250 nan 0.000 0.471 341 T N -0.794 113.627 114.554 -0.222 0.000 3.086 341 T HA 0.035 4.385 4.350 0.000 0.000 0.250 341 T C 1.493 176.000 174.700 -0.320 0.000 1.074 341 T CA -0.089 61.876 62.100 -0.224 0.000 0.988 341 T CB 0.024 68.794 68.868 -0.163 0.000 0.988 341 T HN 0.318 nan 8.240 nan 0.000 0.530 342 M N 1.201 120.505 119.600 -0.493 0.000 2.082 342 M HA 0.047 4.527 4.480 0.000 0.000 0.258 342 M C 1.968 177.818 176.300 -0.749 0.000 1.071 342 M CA 1.465 56.310 55.300 -0.758 0.000 1.103 342 M CB -1.016 30.791 32.600 -1.321 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.024 120.782 121.223 -0.775 0.000 2.012 343 L HA -0.151 4.189 4.340 0.000 0.000 0.210 343 L C 2.337 179.114 176.870 -0.156 0.000 1.073 343 L CA 2.326 56.999 54.840 -0.279 0.000 0.748 343 L CB -1.144 40.806 42.059 -0.182 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.580 122.128 122.820 -0.186 0.000 1.933 344 A HA -0.216 4.104 4.320 0.000 0.000 0.218 344 A C 2.125 179.651 177.584 -0.095 0.000 1.175 344 A CA 1.841 53.808 52.037 -0.117 0.000 0.628 344 A CB -0.787 18.144 19.000 -0.116 0.000 0.814 344 A HN 0.650 nan 8.150 nan 0.000 0.444 345 N N 0.166 118.789 118.700 -0.128 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.820 177.309 175.510 -0.035 0.000 1.036 345 N CA 1.727 54.725 53.050 -0.086 0.000 0.846 345 N CB -0.518 37.900 38.487 -0.115 0.000 1.015 345 N HN 0.268 nan 8.380 nan 0.000 0.423 346 V N 1.390 121.288 119.914 -0.027 0.000 2.295 346 V HA -0.201 3.919 4.120 0.000 0.000 0.246 346 V C 2.277 178.392 176.094 0.034 0.000 1.049 346 V CA 1.837 64.161 62.300 0.040 0.000 1.024 346 V CB -1.023 30.862 31.823 0.104 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.350 114.210 114.554 0.011 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.838 174.700 0.012 0.000 1.039 347 T CA 1.827 63.934 62.100 0.013 0.000 1.142 347 T CB -0.259 68.612 68.868 0.005 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.771 116.469 115.700 -0.004 0.000 2.368 348 S HA -0.054 4.416 4.470 0.000 0.000 0.224 348 S C 2.333 176.934 174.600 0.002 0.000 1.029 348 S CA 0.681 58.873 58.200 -0.013 0.000 0.988 348 S CB -0.433 62.750 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.021 121.963 119.914 0.046 0.000 2.343 349 V HA -0.167 3.953 4.120 0.000 0.000 0.247 349 V C 2.430 178.629 176.094 0.175 0.000 1.051 349 V CA 1.643 64.022 62.300 0.132 0.000 1.036 349 V CB -0.597 31.323 31.823 0.163 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.422 120.154 120.500 0.126 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.430 178.784 176.300 0.091 0.000 1.131 350 R CA 1.681 57.858 56.100 0.129 0.000 0.960 350 R CB -0.321 30.042 30.300 0.106 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.180 120.004 119.800 0.040 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.056 176.000 -0.046 0.000 0.975 351 Q CA 1.372 57.178 55.803 0.005 0.000 0.836 351 Q CB -0.034 28.698 28.738 -0.010 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.146 120.271 120.200 -0.125 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.658 177.013 176.600 -0.408 0.000 0.994 352 E CA 1.014 57.226 56.400 -0.313 0.000 0.801 352 E CB 0.053 29.460 29.700 -0.488 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.534 119.781 120.300 0.024 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.696 176.614 175.900 0.030 0.000 1.186 353 Y CA 0.005 58.122 58.100 0.028 0.000 1.266 353 Y CB 0.474 38.953 38.460 0.032 0.000 1.101 353 Y HN 0.122 nan 8.280 nan 0.000 0.517 354 A N 0.545 123.425 122.820 0.101 0.000 2.640 354 A HA -0.230 4.090 4.320 0.000 0.000 0.300 354 A C 0.114 177.759 177.584 0.101 0.000 1.499 354 A CA 0.208 52.294 52.037 0.082 0.000 0.759 354 A CB -2.320 16.720 19.000 0.066 0.000 1.048 354 A HN 0.321 nan 8.150 nan 0.000 0.450 355 I N 0.543 121.185 120.570 0.119 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.339 174.831 176.117 0.090 0.000 1.140 355 I CA -1.576 59.791 61.300 0.111 0.000 1.420 355 I CB -0.317 37.760 38.000 0.127 0.000 1.387 355 I HN 0.190 nan 8.210 nan 0.000 0.553 356 P HA 0.095 nan 4.420 nan 0.000 0.269 356 P C -0.342 177.003 177.300 0.076 0.000 1.215 356 P CA -0.417 62.723 63.100 0.067 0.000 0.780 356 P CB 0.467 32.200 31.700 0.056 0.000 0.898 357 V N 1.898 121.854 119.914 0.070 0.000 2.694 357 V HA 0.281 4.401 4.120 0.000 0.000 0.306 357 V C 1.261 177.398 176.094 0.072 0.000 1.054 357 V CA 0.911 63.259 62.300 0.080 0.000 1.161 357 V CB 0.103 31.966 31.823 0.068 0.000 0.916 357 V HN 0.835 nan 8.190 nan 0.000 0.490 358 G N 4.557 113.407 108.800 0.084 0.000 2.795 358 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 358 G C -1.580 173.335 174.900 0.026 0.000 1.362 358 G CA -0.565 44.566 45.100 0.052 0.000 1.048 358 G HN 0.567 nan 8.290 nan 0.000 0.547 359 P HA 0.076 nan 4.420 nan 0.000 0.240 359 P C 1.237 178.499 177.300 -0.063 0.000 1.190 359 P CA 0.346 63.431 63.100 -0.026 0.000 0.781 359 P CB 0.578 32.260 31.700 -0.031 0.000 0.931 360 V N -0.968 118.867 119.914 -0.132 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.292 177.273 176.094 -0.189 0.000 1.081 360 V CA 0.635 62.780 62.300 -0.260 0.000 1.107 360 V CB -0.794 30.703 31.823 -0.544 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.384 122.358 119.950 0.040 0.000 2.389 361 F HA 0.381 4.908 4.527 0.000 0.000 0.337 361 F C -1.682 174.139 175.800 0.036 0.000 1.112 361 F CA -2.352 55.673 58.000 0.043 0.000 1.192 361 F CB 0.306 39.344 39.000 0.063 0.000 1.185 361 F HN 0.076 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.127 0.000 1.230 362 P CA -1.401 61.780 63.100 0.134 0.000 0.788 362 P CB -0.081 31.672 31.700 0.088 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.043 178.387 177.300 0.074 0.000 1.182 363 P CA 1.491 64.638 63.100 0.080 0.000 0.761 363 P CB -0.304 31.432 31.700 0.059 0.000 0.795 364 G N 3.830 112.674 108.800 0.073 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.618 175.553 174.900 0.059 0.000 0.986 364 G CA 0.131 45.267 45.100 0.059 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.791 118.847 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.514 176.864 176.300 0.083 0.000 0.487 365 M CA 0.885 56.200 55.300 0.026 0.000 0.553 365 M CB -2.556 30.030 32.600 -0.023 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.062 119.812 118.700 0.084 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.101 176.682 175.510 0.118 0.000 1.310 366 N CA 0.499 53.608 53.050 0.098 0.000 0.877 366 N CB 0.225 38.750 38.487 0.063 0.000 1.096 366 N HN 0.623 nan 8.380 nan 0.000 0.484 367 W N 4.212 125.507 121.300 -0.009 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.400 177.915 176.519 -0.006 0.000 1.206 367 W CA 1.273 58.606 57.345 -0.020 0.000 1.284 367 W CB -0.277 29.178 29.460 -0.008 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.209 115.759 114.554 -0.006 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.078 175.684 174.700 -0.156 0.000 1.035 368 T CA 2.175 64.231 62.100 -0.072 0.000 1.151 368 T CB -0.594 68.333 68.868 0.098 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.736 121.083 120.400 -0.089 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.099 178.307 176.300 -0.152 0.000 0.987 369 D CA 0.554 54.510 54.000 -0.074 0.000 0.829 369 D CB -0.502 40.291 40.800 -0.012 0.000 0.961 369 D HN 0.269 nan 8.370 nan 0.000 0.460 370 L N 0.095 121.163 121.223 -0.259 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.267 178.793 176.870 -0.573 0.000 1.071 370 L CA 0.869 55.496 54.840 -0.356 0.000 0.745 370 L CB -0.109 41.693 42.059 -0.427 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.834 119.165 120.570 -0.952 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.205 178.135 176.117 -0.311 0.000 1.160 371 I CA 1.529 62.335 61.300 -0.824 0.000 1.445 371 I CB -0.233 37.167 38.000 -0.999 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.259 115.679 114.554 -0.222 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.908 175.589 174.700 -0.032 0.000 1.040 372 T CA 1.190 63.243 62.100 -0.078 0.000 1.141 372 T CB -0.189 68.653 68.868 -0.043 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.845 119.526 118.700 -0.032 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.337 174.218 175.510 0.076 0.000 1.706 373 N CA -0.152 52.908 53.050 0.017 0.000 0.904 373 N CB 0.314 38.807 38.487 0.010 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.220 122.462 120.300 -0.097 0.000 2.623 374 Y HA -0.013 4.537 4.550 0.000 0.000 0.341 374 Y C 0.913 176.775 175.900 -0.064 0.000 1.292 374 Y CA -0.643 57.399 58.100 -0.097 0.000 1.840 374 Y CB -0.012 38.373 38.460 -0.125 0.000 1.865 374 Y HN 0.220 nan 8.280 nan 0.000 0.440 375 S N 2.692 118.424 115.700 0.053 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.827 172.688 174.600 -0.142 0.000 1.342 375 S CA -1.199 56.970 58.200 -0.052 0.000 1.005 375 S CB 1.243 64.428 63.200 -0.026 0.000 0.909 375 S HN 0.392 nan 8.310 nan 0.000 0.555 376 P HA -0.078 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.070 177.300 -0.125 0.000 1.153 376 P CA 1.385 64.390 63.100 -0.159 0.000 0.853 376 P CB -0.120 31.511 31.700 -0.115 0.000 0.788 377 S N -0.797 114.847 115.700 -0.093 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.539 174.600 -0.091 0.000 1.032 377 S CA 1.113 59.259 58.200 -0.090 0.000 1.005 377 S CB -0.541 62.603 63.200 -0.093 0.000 0.867 377 S HN -0.006 nan 8.310 nan 0.000 0.449 378 R N 0.757 121.231 120.500 -0.044 0.000 2.096 378 R HA -0.085 4.255 4.340 0.000 0.000 0.235 378 R C 2.450 178.885 176.300 0.224 0.000 1.127 378 R CA 1.536 57.685 56.100 0.082 0.000 0.968 378 R CB -0.652 29.798 30.300 0.250 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.015 121.236 120.200 0.035 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.123 177.724 176.600 0.003 0.000 0.985 379 E CA 1.337 57.707 56.400 -0.051 0.000 0.801 379 E CB 0.118 29.520 29.700 -0.497 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.452 120.834 120.400 -0.030 0.000 2.117 380 D HA -0.138 4.502 4.640 0.000 0.000 0.197 380 D C 1.708 178.056 176.300 0.081 0.000 0.987 380 D CA 0.725 54.724 54.000 -0.002 0.000 0.829 380 D CB -0.401 40.378 40.800 -0.035 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.613 119.357 118.700 0.074 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.029 177.758 175.510 0.366 0.000 1.024 381 N CA 0.303 53.439 53.050 0.144 0.000 0.852 381 N CB -0.185 38.214 38.487 -0.146 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.492 122.950 121.223 0.391 0.000 2.046 382 L HA -0.210 4.130 4.340 0.000 0.000 0.208 382 L C 2.595 179.423 176.870 -0.071 0.000 1.077 382 L CA 1.442 56.340 54.840 0.096 0.000 0.747 382 L CB -0.383 41.643 42.059 -0.055 0.000 0.896 382 L HN 0.296 nan 8.230 nan 0.000 0.432 383 Q N -0.188 119.653 119.800 0.067 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.313 178.541 176.000 0.380 0.000 0.974 383 Q CA 1.548 57.466 55.803 0.192 0.000 0.840 383 Q CB -0.023 28.812 28.738 0.162 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.314 120.500 0.373 0.000 2.073 384 R HA -0.123 4.217 4.340 0.000 0.000 0.234 384 R C 2.139 178.634 176.300 0.326 0.000 1.134 384 R CA 1.500 57.860 56.100 0.434 0.000 0.952 384 R CB -0.301 30.212 30.300 0.356 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.418 120.522 119.914 0.318 0.000 2.427 385 V HA -0.183 3.937 4.120 0.000 0.000 0.248 385 V C 1.957 178.292 176.094 0.402 0.000 1.051 385 V CA 1.671 64.158 62.300 0.313 0.000 1.048 385 V CB -0.365 31.659 31.823 0.335 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.175 119.881 119.950 0.177 0.000 2.163 386 F HA -0.172 4.355 4.527 0.000 0.000 0.297 386 F C 2.535 178.401 175.800 0.110 0.000 1.094 386 F CA 1.380 59.457 58.000 0.129 0.000 1.290 386 F CB -0.303 38.837 39.000 0.232 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.201 114.632 114.554 0.465 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.026 176.813 174.700 0.145 0.000 1.039 387 T CA 1.150 63.470 62.100 0.366 0.000 1.142 387 T CB -0.508 68.620 68.868 0.432 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.647 121.635 119.914 0.123 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.888 178.993 176.094 0.018 0.000 1.047 388 V CA 1.573 63.902 62.300 0.048 0.000 1.035 388 V CB -1.181 30.671 31.823 0.048 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.316 122.516 122.820 0.019 0.000 1.933 389 A HA -0.207 4.113 4.320 0.000 0.000 0.218 389 A C 2.462 179.980 177.584 -0.111 0.000 1.175 389 A CA 2.277 54.282 52.037 -0.053 0.000 0.628 389 A CB -0.630 18.313 19.000 -0.095 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.390 115.217 115.700 -0.154 0.000 2.402 390 S HA -0.021 4.449 4.470 0.000 0.000 0.229 390 S C 1.731 176.295 174.600 -0.061 0.000 1.021 390 S CA 1.189 59.269 58.200 -0.200 0.000 0.974 390 S CB -0.393 62.577 63.200 -0.384 0.000 0.800 390 S HN 0.552 nan 8.310 nan 0.000 0.484 391 I N 1.158 121.728 120.570 -0.000 0.000 2.286 391 I HA -0.131 4.039 4.170 0.000 0.000 0.245 391 I C 2.691 178.804 176.117 -0.006 0.000 1.104 391 I CA 0.988 62.317 61.300 0.049 0.000 1.397 391 I CB -0.232 37.807 38.000 0.066 0.000 1.072 391 I HN 0.196 nan 8.210 nan 0.000 0.417 392 R N 0.875 121.357 120.500 -0.030 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.152 178.426 176.300 -0.044 0.000 1.131 392 R CA 1.780 57.854 56.100 -0.043 0.000 0.960 392 R CB -0.122 30.151 30.300 -0.045 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S N 0.471 116.137 115.700 -0.057 0.000 2.595 393 S HA -0.060 4.410 4.470 0.000 0.000 0.235 393 S C 1.505 176.077 174.600 -0.045 0.000 0.974 393 S CA 0.848 59.012 58.200 -0.061 0.000 0.942 393 S CB -0.036 63.109 63.200 -0.092 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.066 119.514 119.600 -0.033 0.000 2.447 394 M HA 0.151 4.631 4.480 0.000 0.000 0.264 394 M C 1.346 177.630 176.300 -0.027 0.000 1.095 394 M CA 1.091 56.377 55.300 -0.025 0.000 1.125 394 M CB 0.019 32.609 32.600 -0.017 0.000 1.389 394 M HN 0.287 nan 8.290 nan 0.000 0.459 395 L N -2.113 119.094 121.223 -0.028 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.024 176.883 176.870 -0.020 0.000 1.048 395 L CA -0.148 54.678 54.840 -0.022 0.000 0.887 395 L CB 0.972 43.019 42.059 -0.020 0.000 1.265 395 L HN -0.180 nan 8.230 nan 0.000 0.492 396 V N 1.360 121.260 119.914 -0.024 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.361 175.717 176.094 -0.026 0.000 1.018 396 V CA -0.655 61.633 62.300 -0.020 0.000 0.842 396 V CB 1.752 33.565 31.823 -0.017 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.386 120.400 -0.024 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 397 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543