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 3gzu_1_J DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLIKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVITS ADGATTWYFN DATA SEQUENCE PVILRPNNVE IEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE 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 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.369 32.600 -0.384 0.000 1.302 2 D N 1.639 121.940 120.400 -0.165 0.000 2.218 2 D HA -0.178 4.462 4.640 0.000 0.000 0.194 2 D C 1.643 177.985 176.300 0.070 0.000 1.007 2 D CA 2.325 56.290 54.000 -0.058 0.000 0.879 2 D CB -1.360 39.457 40.800 0.028 0.000 0.918 2 D HN 0.376 nan 8.370 nan 0.000 0.449 3 V N 0.645 120.590 119.914 0.052 0.000 2.220 3 V HA -0.344 3.776 4.120 0.000 0.000 0.250 3 V C 2.523 178.665 176.094 0.080 0.000 1.053 3 V CA 2.035 64.386 62.300 0.085 0.000 1.019 3 V CB -1.127 30.732 31.823 0.060 0.000 0.646 3 V HN 0.260 nan 8.190 nan 0.000 0.455 4 L N -0.399 120.839 121.223 0.025 0.000 2.026 4 L HA -0.319 4.021 4.340 0.000 0.000 0.231 4 L C 2.240 179.141 176.870 0.053 0.000 1.095 4 L CA 2.911 57.756 54.840 0.009 0.000 0.810 4 L CB -1.354 40.677 42.059 -0.047 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.537 120.807 120.300 -0.049 0.000 1.929 5 Y HA -0.425 4.125 4.550 0.000 0.000 0.247 5 Y C 2.753 178.683 175.900 0.050 0.000 1.176 5 Y CA 2.401 60.490 58.100 -0.019 0.000 1.075 5 Y CB -1.253 37.187 38.460 -0.033 0.000 0.907 5 Y HN 0.408 nan 8.280 nan 0.000 0.499 6 S N 0.763 116.438 115.700 -0.041 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.067 176.654 174.600 -0.023 0.000 1.073 6 S CA 2.277 60.476 58.200 -0.002 0.000 1.186 6 S CB -1.157 62.167 63.200 0.206 0.000 1.084 6 S HN 0.567 nan 8.310 nan 0.000 0.434 7 L N 0.904 122.140 121.223 0.021 0.000 2.149 7 L HA -0.309 4.031 4.340 0.000 0.000 0.223 7 L C 2.452 179.336 176.870 0.023 0.000 1.089 7 L CA 1.642 56.511 54.840 0.049 0.000 0.800 7 L CB -0.973 41.127 42.059 0.067 0.000 0.897 7 L HN 0.298 nan 8.230 nan 0.000 0.443 8 S N -0.629 115.033 115.700 -0.064 0.000 2.315 8 S HA -0.128 4.342 4.470 0.000 0.000 0.211 8 S C 1.838 176.383 174.600 -0.092 0.000 1.029 8 S CA 0.903 59.055 58.200 -0.080 0.000 0.956 8 S CB -0.219 62.913 63.200 -0.112 0.000 0.918 8 S HN 0.200 nan 8.310 nan 0.000 0.470 9 K N 1.535 121.797 120.400 -0.231 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.824 178.484 176.600 0.100 0.000 1.044 9 K CA 1.706 57.912 56.287 -0.136 0.000 0.932 9 K CB -0.875 31.419 32.500 -0.343 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.720 115.352 114.554 0.130 0.000 2.639 10 T HA -0.072 4.278 4.350 0.000 0.000 0.261 10 T C 1.675 176.403 174.700 0.046 0.000 1.053 10 T CA 1.622 63.790 62.100 0.114 0.000 1.158 10 T CB -0.228 68.684 68.868 0.074 0.000 0.863 10 T HN 0.142 nan 8.240 nan 0.000 0.413 11 L N 0.866 122.109 121.223 0.033 0.000 2.012 11 L HA -0.127 4.213 4.340 0.000 0.000 0.210 11 L C 2.699 179.550 176.870 -0.032 0.000 1.073 11 L CA 1.513 56.350 54.840 -0.005 0.000 0.748 11 L CB -0.610 41.465 42.059 0.025 0.000 0.891 11 L HN 0.235 nan 8.230 nan 0.000 0.431 12 K N 0.756 121.144 120.400 -0.020 0.000 1.969 12 K HA -0.245 4.075 4.320 0.000 0.000 0.216 12 K C 1.572 178.158 176.600 -0.023 0.000 1.048 12 K CA 2.303 58.576 56.287 -0.024 0.000 0.948 12 K CB -0.231 32.254 32.500 -0.024 0.000 0.726 12 K HN 0.116 nan 8.250 nan 0.000 0.442 13 D N -0.111 120.290 120.400 0.001 0.000 2.393 13 D HA -0.126 4.514 4.640 0.000 0.000 0.220 13 D C 1.117 177.398 176.300 -0.031 0.000 0.974 13 D CA 0.967 54.974 54.000 0.012 0.000 0.931 13 D CB 0.139 40.991 40.800 0.087 0.000 0.889 13 D HN 0.415 nan 8.370 nan 0.000 0.512 14 A N -0.099 122.678 122.820 -0.071 0.000 1.919 14 A HA 0.076 4.396 4.320 0.000 0.000 0.211 14 A C 2.000 179.503 177.584 -0.135 0.000 1.310 14 A CA 0.354 52.296 52.037 -0.158 0.000 0.651 14 A CB -0.296 18.549 19.000 -0.258 0.000 0.996 14 A HN 0.074 nan 8.150 nan 0.000 0.479 15 R N -0.222 120.215 120.500 -0.106 0.000 2.355 15 R HA -0.131 4.209 4.340 0.000 0.000 0.219 15 R C 0.511 176.779 176.300 -0.055 0.000 1.107 15 R CA 1.559 57.613 56.100 -0.077 0.000 1.021 15 R CB -0.124 30.145 30.300 -0.051 0.000 0.852 15 R HN 0.528 nan 8.270 nan 0.000 0.475 16 D N -0.472 119.897 120.400 -0.051 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.163 177.443 176.300 -0.033 0.000 1.024 16 D CA 0.734 54.713 54.000 -0.034 0.000 0.958 16 D CB 0.008 40.793 40.800 -0.025 0.000 1.113 16 D HN 0.093 nan 8.370 nan 0.000 0.471 17 K N 0.411 120.787 120.400 -0.039 0.000 2.432 17 K HA 0.135 4.455 4.320 0.000 0.000 0.196 17 K C 0.419 176.999 176.600 -0.034 0.000 1.038 17 K CA 0.300 56.567 56.287 -0.034 0.000 0.986 17 K CB 0.417 32.897 32.500 -0.034 0.000 0.782 17 K HN 0.153 nan 8.250 nan 0.000 0.485 18 I N 2.511 123.051 120.570 -0.049 0.000 2.276 18 I HA 0.075 4.245 4.170 0.000 0.000 0.290 18 I C -0.439 175.669 176.117 -0.015 0.000 1.109 18 I CA -0.719 60.561 61.300 -0.034 0.000 1.229 18 I CB 0.521 38.463 38.000 -0.096 0.000 1.452 18 I HN -0.243 nan 8.210 nan 0.000 0.497 19 V N 1.136 121.058 119.914 0.013 0.000 3.078 19 V HA 0.423 4.543 4.120 0.000 0.000 0.311 19 V C 0.060 176.177 176.094 0.038 0.000 1.138 19 V CA -1.104 61.206 62.300 0.016 0.000 1.007 19 V CB 1.894 33.719 31.823 0.004 0.000 1.045 19 V HN 0.639 nan 8.190 nan 0.000 0.432 20 E N 1.237 121.458 120.200 0.034 0.000 2.351 20 E HA 0.329 4.679 4.350 0.000 0.000 0.241 20 E C 1.054 177.673 176.600 0.031 0.000 1.243 20 E CA 1.192 57.617 56.400 0.041 0.000 0.963 20 E CB -0.613 29.104 29.700 0.030 0.000 1.042 20 E HN 1.507 nan 8.360 nan 0.000 0.468 21 G N 3.174 111.996 108.800 0.036 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 0.313 175.226 174.900 0.022 0.000 0.999 21 G CA -0.036 45.079 45.100 0.024 0.000 0.723 21 G HN 0.593 nan 8.290 nan 0.000 0.491 22 T N 1.201 115.772 114.554 0.027 0.000 2.889 22 T HA 0.581 4.931 4.350 0.000 0.000 0.291 22 T C 0.668 175.385 174.700 0.028 0.000 0.995 22 T CA -0.401 61.711 62.100 0.020 0.000 1.092 22 T CB 0.829 69.705 68.868 0.013 0.000 0.954 22 T HN 0.586 nan 8.240 nan 0.000 0.506 23 L N 5.936 127.171 121.223 0.021 0.000 2.490 23 L HA 0.154 4.494 4.340 0.000 0.000 0.274 23 L C 1.185 178.085 176.870 0.051 0.000 1.201 23 L CA -0.441 54.421 54.840 0.037 0.000 0.869 23 L CB 0.349 42.422 42.059 0.023 0.000 1.123 23 L HN 0.938 nan 8.230 nan 0.000 0.484 24 Y N 3.130 123.404 120.300 -0.044 0.000 2.002 24 Y HA -0.406 4.144 4.550 0.000 0.000 0.268 24 Y C 2.642 178.527 175.900 -0.025 0.000 1.177 24 Y CA 2.332 60.403 58.100 -0.049 0.000 1.111 24 Y CB -0.583 37.834 38.460 -0.072 0.000 0.952 24 Y HN 0.856 nan 8.280 nan 0.000 0.491 25 S N 0.075 115.707 115.700 -0.113 0.000 2.481 25 S HA -0.245 4.225 4.470 0.000 0.000 0.253 25 S C 1.373 175.870 174.600 -0.172 0.000 0.998 25 S CA 1.497 59.592 58.200 -0.174 0.000 0.972 25 S CB -0.721 62.461 63.200 -0.031 0.000 0.751 25 S HN 0.624 nan 8.310 nan 0.000 0.515 26 N N 1.126 119.740 118.700 -0.143 0.000 2.398 26 N HA 0.101 4.841 4.740 0.000 0.000 0.188 26 N C 1.135 176.568 175.510 -0.127 0.000 1.122 26 N CA 1.058 54.048 53.050 -0.099 0.000 0.866 26 N CB 0.958 39.412 38.487 -0.055 0.000 0.970 26 N HN 0.705 nan 8.380 nan 0.000 0.462 27 V N -3.543 116.232 119.914 -0.231 0.000 3.432 27 V HA 0.175 4.295 4.120 0.000 0.000 0.290 27 V C 1.873 177.775 176.094 -0.321 0.000 1.591 27 V CA 0.345 62.513 62.300 -0.220 0.000 1.069 27 V CB 0.001 31.724 31.823 -0.166 0.000 0.892 27 V HN 0.065 nan 8.190 nan 0.000 0.436 28 S N 1.350 116.768 115.700 -0.470 0.000 2.359 28 S HA -0.314 4.156 4.470 0.000 0.000 0.223 28 S C 1.540 176.039 174.600 -0.169 0.000 1.039 28 S CA 2.172 60.113 58.200 -0.432 0.000 1.042 28 S CB -0.898 62.112 63.200 -0.316 0.000 0.915 28 S HN 0.634 nan 8.310 nan 0.000 0.439 29 D N 1.218 121.550 120.400 -0.113 0.000 2.182 29 D HA -0.034 4.606 4.640 0.000 0.000 0.201 29 D C 1.883 178.156 176.300 -0.045 0.000 0.986 29 D CA 1.048 55.020 54.000 -0.047 0.000 0.847 29 D CB -0.318 40.473 40.800 -0.015 0.000 0.942 29 D HN 0.367 nan 8.370 nan 0.000 0.467 30 L N 0.974 122.159 121.223 -0.064 0.000 2.022 30 L HA -0.101 4.239 4.340 0.000 0.000 0.204 30 L C 2.126 178.968 176.870 -0.047 0.000 1.076 30 L CA 1.020 55.824 54.840 -0.060 0.000 0.749 30 L CB -0.678 41.346 42.059 -0.059 0.000 0.903 30 L HN -0.147 nan 8.230 nan 0.000 0.439 31 I N 0.121 120.668 120.570 -0.038 0.000 2.203 31 I HA -0.434 3.736 4.170 0.000 0.000 0.237 31 I C 2.565 178.741 176.117 0.099 0.000 0.993 31 I CA 1.603 62.937 61.300 0.056 0.000 1.277 31 I CB -1.777 36.287 38.000 0.107 0.000 0.984 31 I HN 0.471 nan 8.210 nan 0.000 0.402 32 Q N 0.142 119.971 119.800 0.048 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.128 178.125 176.000 -0.004 0.000 1.031 32 Q CA 2.610 58.431 55.803 0.029 0.000 0.886 32 Q CB -0.982 27.759 28.738 0.004 0.000 0.982 32 Q HN 0.618 nan 8.270 nan 0.000 0.417 33 Q N 0.137 119.895 119.800 -0.071 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.792 177.723 176.000 -0.114 0.000 1.015 33 Q CA 2.308 58.008 55.803 -0.172 0.000 0.890 33 Q CB -0.881 27.620 28.738 -0.395 0.000 0.966 33 Q HN 0.348 nan 8.270 nan 0.000 0.412 34 F N 0.984 120.811 119.950 -0.205 0.000 2.000 34 F HA -0.302 4.225 4.527 0.000 0.000 0.296 34 F C 1.947 177.666 175.800 -0.135 0.000 1.159 34 F CA 2.377 60.269 58.000 -0.181 0.000 1.183 34 F CB -1.014 37.896 39.000 -0.150 0.000 0.959 34 F HN 0.247 nan 8.300 nan 0.000 0.490 35 N N 0.394 119.049 118.700 -0.074 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.850 177.246 175.510 -0.191 0.000 1.033 35 N CA 2.062 55.023 53.050 -0.147 0.000 0.880 35 N CB -1.108 37.383 38.487 0.007 0.000 1.069 35 N HN 0.426 nan 8.380 nan 0.000 0.461 36 Q N 1.099 120.826 119.800 -0.123 0.000 2.207 36 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 36 Q C 2.004 177.910 176.000 -0.156 0.000 1.006 36 Q CA 2.078 57.812 55.803 -0.115 0.000 0.903 36 Q CB -0.501 28.179 28.738 -0.097 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.671 118.793 119.600 -0.228 0.000 2.139 37 M HA -0.155 4.325 4.480 0.000 0.000 0.260 37 M C 1.957 178.123 176.300 -0.223 0.000 1.078 37 M CA 2.197 57.356 55.300 -0.234 0.000 1.106 37 M CB -0.323 32.087 32.600 -0.318 0.000 1.275 37 M HN 0.396 nan 8.290 nan 0.000 0.425 38 I N 0.812 121.190 120.570 -0.319 0.000 2.178 38 I HA -0.444 3.726 4.170 0.000 0.000 0.243 38 I C 2.340 178.410 176.117 -0.079 0.000 1.019 38 I CA 2.078 63.275 61.300 -0.172 0.000 1.294 38 I CB -1.029 36.852 38.000 -0.198 0.000 0.996 38 I HN 0.484 nan 8.210 nan 0.000 0.415 39 I N 0.437 120.946 120.570 -0.102 0.000 2.052 39 I HA -0.330 3.840 4.170 0.000 0.000 0.235 39 I C 2.644 178.693 176.117 -0.113 0.000 1.046 39 I CA 2.290 63.544 61.300 -0.077 0.000 1.308 39 I CB -0.993 36.961 38.000 -0.077 0.000 1.031 39 I HN 0.271 nan 8.210 nan 0.000 0.395 40 T N 1.061 115.519 114.554 -0.160 0.000 2.751 40 T HA -0.223 4.127 4.350 0.000 0.000 0.268 40 T C 1.771 176.282 174.700 -0.315 0.000 1.045 40 T CA 1.440 63.389 62.100 -0.251 0.000 1.142 40 T CB -0.144 68.562 68.868 -0.270 0.000 0.851 40 T HN 0.176 nan 8.240 nan 0.000 0.474 41 M N 1.041 120.491 119.600 -0.250 0.000 2.100 41 M HA 0.108 4.588 4.480 0.000 0.000 0.254 41 M C 0.879 177.057 176.300 -0.203 0.000 1.106 41 M CA 0.614 55.719 55.300 -0.326 0.000 1.127 41 M CB -1.502 30.825 32.600 -0.454 0.000 1.263 41 M HN 0.121 nan 8.290 nan 0.000 0.427 42 N N 1.231 119.912 118.700 -0.033 0.000 1.863 42 N HA -0.083 4.657 4.740 0.000 0.000 0.317 42 N C 1.147 176.703 175.510 0.076 0.000 1.256 42 N CA 1.527 54.654 53.050 0.129 0.000 0.793 42 N CB 0.067 38.641 38.487 0.145 0.000 1.017 42 N HN 0.696 nan 8.380 nan 0.000 0.498 43 G N 2.403 111.290 108.800 0.145 0.000 2.850 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.207 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.207 43 G C 0.019 174.997 174.900 0.131 0.000 1.302 43 G CA -0.295 44.870 45.100 0.108 0.000 0.832 43 G HN 0.622 nan 8.290 nan 0.000 0.543 44 N N 3.067 121.840 118.700 0.122 0.000 2.518 44 N HA 0.383 5.123 4.740 0.000 0.000 0.266 44 N C -0.041 175.659 175.510 0.317 0.000 1.196 44 N CA 0.877 54.028 53.050 0.168 0.000 0.947 44 N CB 0.703 39.319 38.487 0.214 0.000 1.098 44 N HN 0.830 nan 8.380 nan 0.000 0.450 45 E N 0.950 121.286 120.200 0.225 0.000 2.221 45 E HA 0.583 4.933 4.350 0.000 0.000 0.268 45 E C -1.066 175.693 176.600 0.264 0.000 0.933 45 E CA -0.630 55.989 56.400 0.365 0.000 0.809 45 E CB 1.328 31.157 29.700 0.215 0.000 1.190 45 E HN 0.264 nan 8.360 nan 0.000 0.406 46 F N 0.106 120.243 119.950 0.311 0.000 2.593 46 F HA 0.365 4.892 4.527 0.000 0.000 0.320 46 F C -0.056 175.942 175.800 0.331 0.000 1.060 46 F CA -0.849 57.358 58.000 0.345 0.000 0.940 46 F CB 2.310 41.614 39.000 0.507 0.000 1.268 46 F HN 0.329 nan 8.300 nan 0.000 0.475 47 Q N 0.989 121.041 119.800 0.420 0.000 2.321 47 Q HA 0.555 4.895 4.340 0.000 0.000 0.270 47 Q C -0.860 175.316 176.000 0.294 0.000 1.032 47 Q CA -0.756 55.211 55.803 0.273 0.000 0.784 47 Q CB 2.676 31.490 28.738 0.127 0.000 1.264 47 Q HN 0.826 nan 8.270 nan 0.000 0.448 48 T N -1.219 113.511 114.554 0.294 0.000 2.916 48 T HA 0.887 5.237 4.350 0.000 0.000 0.292 48 T C 0.454 175.225 174.700 0.120 0.000 1.064 48 T CA 0.071 62.309 62.100 0.230 0.000 1.011 48 T CB 1.842 70.924 68.868 0.356 0.000 1.152 48 T HN 0.891 nan 8.240 nan 0.000 0.510 49 G N -0.030 108.801 108.800 0.053 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 0.014 0.000 1.354 49 G CA 0.451 45.553 45.100 0.005 0.000 0.873 49 G HN 2.718 nan 8.290 nan 0.000 0.562 50 G N -1.640 107.163 108.800 0.005 0.000 2.226 50 G HA2 0.262 4.222 3.960 0.000 0.000 0.176 50 G HA3 0.262 4.222 3.960 0.000 0.000 0.176 50 G C -0.006 174.904 174.900 0.016 0.000 1.042 50 G CA 0.686 45.794 45.100 0.013 0.000 0.732 50 G HN 2.126 nan 8.290 nan 0.000 0.494 51 I N -0.838 119.741 120.570 0.015 0.000 2.842 51 I HA 0.559 4.729 4.170 0.000 0.000 0.297 51 I C 1.154 177.294 176.117 0.039 0.000 1.380 51 I CA 0.374 61.690 61.300 0.026 0.000 1.018 51 I CB 1.529 39.545 38.000 0.027 0.000 1.311 51 I HN 1.464 nan 8.210 nan 0.000 0.439 52 G N 5.307 114.137 108.800 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 0.528 175.473 174.900 0.076 0.000 1.336 52 G CA 0.915 46.056 45.100 0.068 0.000 0.990 52 G HN 0.737 nan 8.290 nan 0.000 0.537 53 N N 0.161 118.930 118.700 0.116 0.000 2.398 53 N HA 0.120 4.860 4.740 0.000 0.000 0.188 53 N C 0.650 176.251 175.510 0.151 0.000 1.122 53 N CA -0.014 53.118 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 0.379 nan 8.380 nan 0.000 0.462 54 L N 2.563 123.828 121.223 0.070 0.000 2.418 54 L HA 0.271 4.611 4.340 0.000 0.000 0.274 54 L C -2.221 174.622 176.870 -0.044 0.000 1.135 54 L CA -1.504 53.281 54.840 -0.093 0.000 0.870 54 L CB 0.256 42.194 42.059 -0.202 0.000 1.154 54 L HN -0.106 nan 8.230 nan 0.000 0.462 55 P HA 0.141 nan 4.420 nan 0.000 0.269 55 P C -0.855 176.437 177.300 -0.014 0.000 1.209 55 P CA 0.249 63.345 63.100 -0.006 0.000 0.776 55 P CB 0.399 32.108 31.700 0.014 0.000 0.876 56 I N 3.321 123.881 120.570 -0.015 0.000 2.307 56 I HA 0.313 4.483 4.170 0.000 0.000 0.287 56 I C 0.721 176.795 176.117 -0.073 0.000 1.054 56 I CA -0.298 60.992 61.300 -0.017 0.000 1.218 56 I CB 0.285 38.278 38.000 -0.012 0.000 1.398 56 I HN 0.123 nan 8.210 nan 0.000 0.475 57 R N 4.118 124.549 120.500 -0.115 0.000 2.532 57 R HA 0.476 4.816 4.340 0.000 0.000 0.295 57 R C -0.749 175.201 176.300 -0.584 0.000 0.968 57 R CA -0.929 54.940 56.100 -0.385 0.000 0.916 57 R CB 1.446 31.427 30.300 -0.532 0.000 1.124 57 R HN 0.409 nan 8.270 nan 0.000 0.463 58 N N 1.279 119.604 118.700 -0.624 0.000 2.408 58 N HA 0.287 5.027 4.740 0.000 0.000 0.280 58 N C -1.551 173.632 175.510 -0.544 0.000 1.002 58 N CA -0.418 52.375 53.050 -0.429 0.000 0.907 58 N CB 0.854 39.252 38.487 -0.150 0.000 1.161 58 N HN 0.298 nan 8.380 nan 0.000 0.488 59 W N 1.464 122.880 121.300 0.193 0.000 2.520 59 W HA 0.541 5.201 4.660 0.000 0.000 0.323 59 W C 0.298 176.944 176.519 0.210 0.000 1.062 59 W CA -0.704 56.714 57.345 0.122 0.000 1.215 59 W CB 0.944 30.411 29.460 0.011 0.000 1.340 59 W HN 0.253 nan 8.180 nan 0.000 0.516 60 N N 1.517 120.418 118.700 0.335 0.000 2.242 60 N HA 0.478 5.218 4.740 0.000 0.000 0.292 60 N C -2.034 173.600 175.510 0.207 0.000 1.125 60 N CA -0.686 52.577 53.050 0.355 0.000 0.783 60 N CB 1.627 40.249 38.487 0.225 0.000 1.558 60 N HN 0.180 nan 8.380 nan 0.000 0.472 61 F N 1.066 121.144 119.950 0.215 0.000 2.482 61 F HA 0.348 4.875 4.527 0.000 0.000 0.331 61 F C -0.130 175.826 175.800 0.261 0.000 1.115 61 F CA -0.868 57.289 58.000 0.263 0.000 0.955 61 F CB 1.549 40.619 39.000 0.117 0.000 1.136 61 F HN 0.294 nan 8.300 nan 0.000 0.452 62 D N 1.907 122.609 120.400 0.503 0.000 2.934 62 D HA 0.241 4.881 4.640 0.000 0.000 0.249 62 D C -1.265 175.054 176.300 0.032 0.000 1.293 62 D CA -0.137 53.986 54.000 0.206 0.000 0.812 62 D CB -0.528 40.275 40.800 0.005 0.000 1.439 62 D HN 0.035 nan 8.370 nan 0.000 0.555 63 F N 0.464 120.467 119.950 0.089 0.000 2.546 63 F HA 0.748 5.275 4.527 0.000 0.000 0.320 63 F C 1.156 176.981 175.800 0.042 0.000 1.076 63 F CA -0.956 57.084 58.000 0.067 0.000 0.928 63 F CB 2.305 41.375 39.000 0.118 0.000 1.189 63 F HN 0.180 nan 8.300 nan 0.000 0.465 64 G N 2.280 111.167 108.800 0.144 0.000 2.400 64 G HA2 0.522 4.482 3.960 0.000 0.000 0.301 64 G HA3 0.522 4.482 3.960 0.000 0.000 0.301 64 G C -0.032 174.946 174.900 0.131 0.000 1.154 64 G CA -0.551 44.607 45.100 0.097 0.000 0.852 64 G HN 0.590 nan 8.290 nan 0.000 0.511 65 L N -0.119 121.163 121.223 0.098 0.000 2.348 65 L HA 0.240 4.580 4.340 0.000 0.000 0.200 65 L C 0.516 177.469 176.870 0.138 0.000 1.154 65 L CA -0.214 54.688 54.840 0.102 0.000 0.856 65 L CB 0.113 42.217 42.059 0.076 0.000 1.297 65 L HN 0.192 nan 8.230 nan 0.000 0.550 66 L N -0.011 121.315 121.223 0.172 0.000 2.313 66 L HA 0.343 4.683 4.340 0.000 0.000 0.283 66 L C 0.704 177.717 176.870 0.239 0.000 1.013 66 L CA -0.460 54.512 54.840 0.220 0.000 0.816 66 L CB 1.424 43.648 42.059 0.275 0.000 1.236 66 L HN 0.658 nan 8.230 nan 0.000 0.419 67 G N 1.591 110.570 108.800 0.298 0.000 2.418 67 G HA2 0.232 4.192 3.960 0.000 0.000 0.276 67 G HA3 0.232 4.192 3.960 0.000 0.000 0.276 67 G C 0.469 175.416 174.900 0.078 0.000 1.442 67 G CA 0.807 46.022 45.100 0.191 0.000 1.066 67 G HN 0.697 nan 8.290 nan 0.000 0.553 68 T N -4.188 110.255 114.554 -0.184 0.000 3.918 68 T HA 0.124 4.474 4.350 0.000 0.000 0.318 68 T C 0.245 174.566 174.700 -0.631 0.000 0.885 68 T CA 0.264 62.062 62.100 -0.502 0.000 0.947 68 T CB -0.759 67.798 68.868 -0.518 0.000 1.170 68 T HN 0.536 nan 8.240 nan 0.000 0.612 69 T N 3.974 118.243 114.554 -0.476 0.000 2.517 69 T HA 0.094 4.444 4.350 0.000 0.000 0.229 69 T C 0.578 175.045 174.700 -0.387 0.000 1.039 69 T CA 0.100 61.983 62.100 -0.362 0.000 1.186 69 T CB -0.221 68.464 68.868 -0.305 0.000 1.016 69 T HN 0.580 nan 8.240 nan 0.000 0.475 70 L N 4.875 125.924 121.223 -0.290 0.000 2.473 70 L HA 0.464 4.804 4.340 0.000 0.000 0.268 70 L C 0.265 177.063 176.870 -0.120 0.000 1.215 70 L CA -0.578 54.129 54.840 -0.223 0.000 0.823 70 L CB -0.047 41.918 42.059 -0.157 0.000 1.099 70 L HN 0.635 nan 8.230 nan 0.000 0.483 71 L N 3.381 124.574 121.223 -0.051 0.000 3.291 71 L HA -0.244 4.096 4.340 0.000 0.000 0.659 71 L C -0.538 176.323 176.870 -0.014 0.000 1.042 71 L CA 1.461 56.292 54.840 -0.014 0.000 1.256 71 L CB -1.651 40.394 42.059 -0.023 0.000 1.596 71 L HN 1.160 nan 8.230 nan 0.000 0.819 72 N N 1.573 120.282 118.700 0.015 0.000 4.064 72 N HA -0.186 4.554 4.740 0.000 0.000 0.320 72 N C -0.355 175.147 175.510 -0.012 0.000 2.114 72 N CA 1.181 54.239 53.050 0.014 0.000 3.132 72 N CB -0.068 38.426 38.487 0.011 0.000 0.250 72 N HN 0.615 nan 8.380 nan 0.000 0.872 73 L N 0.988 122.215 121.223 0.007 0.000 2.439 73 L HA 0.243 4.583 4.340 0.000 0.000 0.269 73 L C 0.894 177.787 176.870 0.037 0.000 1.179 73 L CA -0.342 54.501 54.840 0.004 0.000 0.828 73 L CB 0.227 42.369 42.059 0.137 0.000 1.106 73 L HN 0.630 nan 8.230 nan 0.000 0.467 74 D N 1.970 122.397 120.400 0.045 0.000 2.175 74 D HA 0.265 4.905 4.640 0.000 0.000 0.248 74 D C 0.752 177.111 176.300 0.099 0.000 1.047 74 D CA -0.179 53.854 54.000 0.054 0.000 0.883 74 D CB 1.992 42.811 40.800 0.031 0.000 1.180 74 D HN 0.573 nan 8.370 nan 0.000 0.438 75 A N 3.793 126.652 122.820 0.066 0.000 1.906 75 A HA -0.425 3.895 4.320 0.000 0.000 0.222 75 A C 1.965 179.591 177.584 0.070 0.000 1.282 75 A CA 2.745 54.817 52.037 0.059 0.000 0.675 75 A CB -1.446 17.575 19.000 0.036 0.000 0.838 75 A HN 0.828 nan 8.150 nan 0.000 0.469 76 N N -1.804 116.938 118.700 0.070 0.000 2.091 76 N HA -0.262 4.478 4.740 0.000 0.000 0.193 76 N C 1.549 177.119 175.510 0.100 0.000 1.021 76 N CA 2.305 55.396 53.050 0.069 0.000 0.862 76 N CB -0.483 38.043 38.487 0.064 0.000 1.018 76 N HN 0.583 nan 8.380 nan 0.000 0.429 77 Y N 0.566 120.867 120.300 0.002 0.000 2.128 77 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 77 Y C 2.119 178.021 175.900 0.003 0.000 1.154 77 Y CA 1.688 59.790 58.100 0.004 0.000 1.149 77 Y CB -0.662 37.801 38.460 0.005 0.000 0.976 77 Y HN -0.005 nan 8.280 nan 0.000 0.505 78 V N 0.410 120.325 119.914 0.001 0.000 2.214 78 V HA -0.323 3.797 4.120 0.000 0.000 0.245 78 V C 2.380 178.408 176.094 -0.110 0.000 1.047 78 V CA 2.268 64.513 62.300 -0.092 0.000 0.998 78 V CB -0.951 30.868 31.823 -0.007 0.000 0.633 78 V HN 0.291 nan 8.190 nan 0.000 0.446 79 E N 0.929 121.102 120.200 -0.045 0.000 2.169 79 E HA -0.269 4.081 4.350 0.000 0.000 0.202 79 E C 2.353 178.929 176.600 -0.040 0.000 1.016 79 E CA 2.367 58.749 56.400 -0.030 0.000 0.817 79 E CB -0.791 28.905 29.700 -0.006 0.000 0.736 79 E HN 0.884 nan 8.360 nan 0.000 0.462 80 T N -1.952 112.564 114.554 -0.063 0.000 3.035 80 T HA 0.190 4.540 4.350 0.000 0.000 0.268 80 T C 1.857 176.512 174.700 -0.075 0.000 1.109 80 T CA 0.985 63.053 62.100 -0.053 0.000 1.119 80 T CB 0.130 68.970 68.868 -0.047 0.000 0.900 80 T HN 0.171 nan 8.240 nan 0.000 0.503 81 A N 1.908 124.632 122.820 -0.160 0.000 1.887 81 A HA 0.276 4.596 4.320 0.000 0.000 0.210 81 A C 2.513 180.046 177.584 -0.086 0.000 1.221 81 A CA 0.426 52.357 52.037 -0.177 0.000 0.635 81 A CB -0.485 18.298 19.000 -0.362 0.000 0.881 81 A HN 0.360 nan 8.150 nan 0.000 0.456 82 R N 0.201 120.651 120.500 -0.083 0.000 2.133 82 R HA -0.186 4.154 4.340 0.000 0.000 0.247 82 R C 2.138 178.456 176.300 0.030 0.000 1.151 82 R CA 1.521 57.600 56.100 -0.034 0.000 0.971 82 R CB -0.375 29.909 30.300 -0.027 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.017 118.710 118.700 0.046 0.000 2.223 83 N HA -0.131 4.609 4.740 0.000 0.000 0.185 83 N C 1.041 176.669 175.510 0.196 0.000 1.016 83 N CA 1.684 54.794 53.050 0.100 0.000 0.863 83 N CB 0.061 38.593 38.487 0.075 0.000 0.983 83 N HN 0.143 nan 8.380 nan 0.000 0.429 84 T N 1.082 115.759 114.554 0.206 0.000 2.942 84 T HA 0.145 4.495 4.350 0.000 0.000 0.265 84 T C 2.055 176.867 174.700 0.186 0.000 1.062 84 T CA 0.318 62.601 62.100 0.304 0.000 1.139 84 T CB 0.204 69.241 68.868 0.282 0.000 0.883 84 T HN 0.191 nan 8.240 nan 0.000 0.468 85 I N 1.579 122.205 120.570 0.094 0.000 2.142 85 I HA -0.167 4.003 4.170 0.000 0.000 0.240 85 I C 2.253 178.480 176.117 0.183 0.000 1.078 85 I CA 1.178 62.520 61.300 0.070 0.000 1.343 85 I CB -0.439 37.554 38.000 -0.010 0.000 1.046 85 I HN 0.126 nan 8.210 nan 0.000 0.405 86 D N 0.196 120.694 120.400 0.163 0.000 2.239 86 D HA -0.255 4.385 4.640 0.000 0.000 0.202 86 D C 1.865 178.309 176.300 0.241 0.000 0.993 86 D CA 1.505 55.607 54.000 0.170 0.000 0.874 86 D CB -0.223 40.665 40.800 0.146 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.192 120.210 120.300 0.170 0.000 2.337 87 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 87 Y C 1.780 177.672 175.900 -0.013 0.000 1.123 87 Y CA 0.784 58.945 58.100 0.101 0.000 1.201 87 Y CB -0.259 38.259 38.460 0.096 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.249 118.645 119.950 -0.093 0.000 2.234 88 F HA -0.115 4.412 4.527 0.000 0.000 0.296 88 F C 2.272 178.032 175.800 -0.065 0.000 1.089 88 F CA 1.138 59.071 58.000 -0.112 0.000 1.343 88 F CB -1.043 37.935 39.000 -0.035 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.199 120.195 119.914 0.136 0.000 2.214 89 V HA -0.348 3.772 4.120 0.000 0.000 0.244 89 V C 2.094 178.147 176.094 -0.068 0.000 1.045 89 V CA 2.282 64.604 62.300 0.037 0.000 0.993 89 V CB -0.935 30.916 31.823 0.047 0.000 0.633 89 V HN 0.200 nan 8.190 nan 0.000 0.449 90 D N -0.841 119.522 120.400 -0.062 0.000 2.322 90 D HA -0.234 4.406 4.640 0.000 0.000 0.210 90 D C 1.627 177.689 176.300 -0.397 0.000 0.983 90 D CA 1.205 55.139 54.000 -0.109 0.000 0.902 90 D CB -0.139 40.679 40.800 0.030 0.000 0.905 90 D HN 0.440 nan 8.370 nan 0.000 0.483 91 F N 0.082 119.580 119.950 -0.753 0.000 2.092 91 F HA -0.046 4.481 4.527 0.000 0.000 0.286 91 F C 2.234 177.593 175.800 -0.735 0.000 1.116 91 F CA 0.939 58.209 58.000 -1.218 0.000 1.185 91 F CB -0.837 37.463 39.000 -1.168 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.103 120.660 119.914 -0.596 0.000 2.277 92 V HA -0.402 3.718 4.120 0.000 0.000 0.253 92 V C 2.169 178.001 176.094 -0.436 0.000 1.067 92 V CA 2.386 64.367 62.300 -0.531 0.000 1.047 92 V CB -1.116 30.590 31.823 -0.196 0.000 0.649 92 V HN 0.441 nan 8.190 nan 0.000 0.447 93 D N 0.423 120.641 120.400 -0.304 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.053 178.213 176.300 -0.233 0.000 1.000 93 D CA 1.896 55.780 54.000 -0.194 0.000 0.839 93 D CB -0.341 40.390 40.800 -0.114 0.000 0.955 93 D HN 0.391 nan 8.370 nan 0.000 0.446 94 N N -0.551 117.964 118.700 -0.310 0.000 2.289 94 N HA -0.117 4.623 4.740 0.000 0.000 0.184 94 N C 1.845 177.165 175.510 -0.317 0.000 1.016 94 N CA 0.725 53.629 53.050 -0.244 0.000 0.872 94 N CB 0.134 38.559 38.487 -0.104 0.000 0.973 94 N HN 0.178 nan 8.380 nan 0.000 0.433 95 V N 0.489 120.075 119.914 -0.545 0.000 2.302 95 V HA -0.193 3.927 4.120 0.000 0.000 0.243 95 V C 2.596 178.534 176.094 -0.260 0.000 1.036 95 V CA 1.002 63.015 62.300 -0.479 0.000 1.020 95 V CB -0.690 30.703 31.823 -0.716 0.000 0.657 95 V HN 0.317 nan 8.190 nan 0.000 0.453 96 C N 0.354 119.513 119.300 -0.235 0.000 2.396 96 C HA -0.273 4.187 4.460 0.000 0.000 0.281 96 C C 2.978 177.919 174.990 -0.082 0.000 1.208 96 C CA 1.917 60.858 59.018 -0.129 0.000 1.754 96 C CB -1.019 26.658 27.740 -0.105 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.381 119.930 119.600 -0.085 0.000 2.116 97 M HA -0.246 4.234 4.480 0.000 0.000 0.255 97 M C 1.737 178.003 176.300 -0.056 0.000 1.075 97 M CA 2.381 57.647 55.300 -0.056 0.000 1.087 97 M CB -1.022 31.520 32.600 -0.096 0.000 1.340 97 M HN 0.454 nan 8.290 nan 0.000 0.402 98 D N 0.172 120.524 120.400 -0.080 0.000 2.178 98 D HA -0.185 4.455 4.640 0.000 0.000 0.201 98 D C 1.788 178.082 176.300 -0.011 0.000 0.980 98 D CA 1.212 55.184 54.000 -0.047 0.000 0.842 98 D CB 0.091 40.866 40.800 -0.041 0.000 0.948 98 D HN 0.342 nan 8.370 nan 0.000 0.472 99 E N -1.111 119.081 120.200 -0.013 0.000 2.474 99 E HA 0.164 4.514 4.350 0.000 0.000 0.195 99 E C 1.284 177.916 176.600 0.053 0.000 1.039 99 E CA 0.125 56.535 56.400 0.016 0.000 0.881 99 E CB -0.028 29.670 29.700 -0.002 0.000 0.970 99 E HN 0.269 nan 8.360 nan 0.000 0.486 100 M N 0.080 119.711 119.600 0.052 0.000 2.505 100 M HA 0.082 4.562 4.480 0.000 0.000 0.230 100 M C 0.919 177.294 176.300 0.125 0.000 1.153 100 M CA 0.111 55.468 55.300 0.096 0.000 0.997 100 M CB 0.845 33.489 32.600 0.074 0.000 1.606 100 M HN 0.183 nan 8.290 nan 0.000 0.481 101 V N -3.567 116.412 119.914 0.108 0.000 3.473 101 V HA 0.294 4.414 4.120 0.000 0.000 0.253 101 V C 0.729 176.898 176.094 0.125 0.000 1.340 101 V CA -0.385 61.990 62.300 0.125 0.000 1.103 101 V CB -0.060 31.818 31.823 0.092 0.000 0.881 101 V HN 0.182 nan 8.190 nan 0.000 0.451 102 R N 2.757 123.313 120.500 0.095 0.000 2.490 102 R HA 0.565 4.905 4.340 0.000 0.000 0.280 102 R C -0.344 175.999 176.300 0.072 0.000 1.077 102 R CA 0.113 56.256 56.100 0.072 0.000 1.065 102 R CB 0.608 30.938 30.300 0.049 0.000 1.003 102 R HN 0.744 nan 8.270 nan 0.000 0.470 103 E N 0.455 120.672 120.200 0.028 0.000 2.369 103 E HA 0.533 4.883 4.350 0.000 0.000 0.270 103 E C -1.203 175.367 176.600 -0.050 0.000 0.909 103 E CA -1.056 55.319 56.400 -0.043 0.000 0.775 103 E CB 2.277 31.896 29.700 -0.134 0.000 1.270 103 E HN 0.330 nan 8.360 nan 0.000 0.445 104 S N 0.305 115.957 115.700 -0.079 0.000 2.626 104 S HA 0.062 4.532 4.470 0.000 0.000 0.275 104 S C 0.096 174.652 174.600 -0.073 0.000 1.175 104 S CA -0.466 57.701 58.200 -0.055 0.000 0.982 104 S CB 1.456 64.642 63.200 -0.023 0.000 1.093 104 S HN 0.564 nan 8.310 nan 0.000 0.472 105 Q N 3.549 123.308 119.800 -0.067 0.000 1.990 105 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 105 Q C 2.307 178.277 176.000 -0.050 0.000 0.980 105 Q CA 1.475 57.238 55.803 -0.067 0.000 0.832 105 Q CB -0.346 28.360 28.738 -0.053 0.000 0.897 105 Q HN 0.801 nan 8.270 nan 0.000 0.427 106 R N 0.970 121.449 120.500 -0.036 0.000 2.171 106 R HA -0.133 4.207 4.340 0.000 0.000 0.226 106 R C 0.509 176.793 176.300 -0.025 0.000 1.113 106 R CA 1.432 57.516 56.100 -0.027 0.000 0.887 106 R CB -1.128 29.161 30.300 -0.018 0.000 0.830 106 R HN 0.104 nan 8.270 nan 0.000 0.432 107 N N 0.761 119.451 118.700 -0.017 0.000 2.898 107 N HA 0.285 5.025 4.740 0.000 0.000 0.245 107 N C -0.787 174.722 175.510 -0.002 0.000 1.185 107 N CA 0.049 53.094 53.050 -0.008 0.000 0.879 107 N CB 1.263 39.752 38.487 0.003 0.000 1.157 107 N HN 0.526 nan 8.380 nan 0.000 0.503 108 G N 0.948 109.739 108.800 -0.015 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 0.636 175.551 174.900 0.025 0.000 1.243 108 G CA -0.121 44.971 45.100 -0.012 0.000 1.053 108 G HN 0.513 nan 8.290 nan 0.000 0.562 109 I N -0.961 119.638 120.570 0.047 0.000 4.439 109 I HA 0.626 4.796 4.170 0.000 0.000 0.331 109 I C 0.869 177.088 176.117 0.170 0.000 1.345 109 I CA -0.499 60.852 61.300 0.085 0.000 1.193 109 I CB 0.561 38.566 38.000 0.009 0.000 1.221 109 I HN 0.073 nan 8.210 nan 0.000 0.429 110 A N 0.852 123.749 122.820 0.128 0.000 2.312 110 A HA 0.886 5.206 4.320 0.000 0.000 0.310 110 A C -2.655 174.997 177.584 0.114 0.000 1.139 110 A CA -1.590 50.533 52.037 0.143 0.000 0.886 110 A CB -0.112 18.942 19.000 0.090 0.000 1.350 110 A HN 0.087 nan 8.150 nan 0.000 0.479 111 P HA 0.184 nan 4.420 nan 0.000 0.271 111 P C -0.152 177.171 177.300 0.038 0.000 1.216 111 P CA 0.090 63.220 63.100 0.050 0.000 0.771 111 P CB 0.781 32.496 31.700 0.025 0.000 0.864 112 Q N 0.800 120.621 119.800 0.034 0.000 2.514 112 Q HA 0.058 4.398 4.340 0.000 0.000 0.208 112 Q C 0.684 176.697 176.000 0.021 0.000 0.938 112 Q CA 0.674 56.494 55.803 0.028 0.000 0.892 112 Q CB -1.029 27.728 28.738 0.033 0.000 1.050 112 Q HN 0.592 nan 8.270 nan 0.000 0.595 113 S N 2.098 117.811 115.700 0.021 0.000 2.563 113 S HA -0.015 4.455 4.470 0.000 0.000 0.284 113 S C 0.528 175.142 174.600 0.022 0.000 1.331 113 S CA -0.178 58.036 58.200 0.022 0.000 1.047 113 S CB 0.660 63.872 63.200 0.021 0.000 0.859 113 S HN 0.048 nan 8.310 nan 0.000 0.514 114 D N 2.380 122.796 120.400 0.027 0.000 2.221 114 D HA -0.062 4.578 4.640 0.000 0.000 0.204 114 D C 1.974 178.295 176.300 0.035 0.000 0.982 114 D CA 1.445 55.455 54.000 0.016 0.000 0.857 114 D CB -0.482 40.328 40.800 0.017 0.000 0.934 114 D HN 0.605 nan 8.370 nan 0.000 0.475 115 S N 0.494 116.253 115.700 0.098 0.000 2.338 115 S HA -0.122 4.348 4.470 0.000 0.000 0.218 115 S C 1.834 176.533 174.600 0.164 0.000 1.032 115 S CA 0.498 58.832 58.200 0.223 0.000 0.999 115 S CB -0.296 63.010 63.200 0.176 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.058 123.312 121.223 0.052 0.000 2.072 116 L HA 0.150 4.490 4.340 0.000 0.000 0.205 116 L C 1.936 178.787 176.870 -0.032 0.000 1.079 116 L CA 1.333 56.173 54.840 0.000 0.000 0.752 116 L CB -0.723 41.321 42.059 -0.024 0.000 0.906 116 L HN 0.279 nan 8.230 nan 0.000 0.436 117 I N -0.121 120.436 120.570 -0.023 0.000 2.229 117 I HA -0.409 3.761 4.170 0.000 0.000 0.250 117 I C 2.500 178.563 176.117 -0.089 0.000 1.096 117 I CA 1.833 63.109 61.300 -0.039 0.000 1.358 117 I CB -0.409 37.576 38.000 -0.024 0.000 1.047 117 I HN 0.367 nan 8.210 nan 0.000 0.422 118 K N 0.980 121.312 120.400 -0.113 0.000 2.211 118 K HA -0.107 4.213 4.320 0.000 0.000 0.203 118 K C 2.043 178.362 176.600 -0.468 0.000 1.050 118 K CA 0.840 56.997 56.287 -0.217 0.000 0.945 118 K CB 0.099 32.454 32.500 -0.240 0.000 0.732 118 K HN 0.310 nan 8.250 nan 0.000 0.451 119 L N 0.442 121.438 121.223 -0.378 0.000 2.131 119 L HA -0.100 4.240 4.340 0.000 0.000 0.206 119 L C 2.265 178.898 176.870 -0.395 0.000 1.087 119 L CA 1.094 55.596 54.840 -0.565 0.000 0.767 119 L CB -0.480 41.448 42.059 -0.218 0.000 0.917 119 L HN 0.206 nan 8.230 nan 0.000 0.441 120 S N 0.191 115.773 115.700 -0.195 0.000 2.500 120 S HA -0.040 4.430 4.470 0.000 0.000 0.239 120 S C 1.327 175.892 174.600 -0.058 0.000 0.989 120 S CA 0.232 58.384 58.200 -0.080 0.000 0.951 120 S CB -1.279 61.904 63.200 -0.029 0.000 0.759 120 S HN 0.356 nan 8.310 nan 0.000 0.523 121 G N 1.239 109.954 108.800 -0.143 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 0.627 175.613 174.900 0.143 0.000 1.266 121 G CA -0.083 45.014 45.100 -0.006 0.000 0.852 121 G HN 0.270 nan 8.290 nan 0.000 0.581 122 I N 0.646 121.312 120.570 0.161 0.000 2.202 122 I HA -0.111 4.059 4.170 0.000 0.000 0.242 122 I C 2.735 178.983 176.117 0.219 0.000 1.091 122 I CA 1.644 63.040 61.300 0.160 0.000 1.368 122 I CB -0.232 37.830 38.000 0.104 0.000 1.058 122 I HN 0.721 nan 8.210 nan 0.000 0.410 123 K N -0.508 120.045 120.400 0.255 0.000 2.589 123 K HA -0.174 4.146 4.320 0.000 0.000 0.195 123 K C 1.060 177.668 176.600 0.014 0.000 1.042 123 K CA 1.540 57.896 56.287 0.116 0.000 0.940 123 K CB -0.637 31.875 32.500 0.019 0.000 0.776 123 K HN 0.337 nan 8.250 nan 0.000 0.487 124 F N 0.709 120.673 119.950 0.024 0.000 2.680 124 F HA 0.250 4.777 4.527 0.000 0.000 0.290 124 F C 1.959 177.774 175.800 0.025 0.000 1.114 124 F CA -0.505 57.507 58.000 0.021 0.000 1.333 124 F CB -0.108 38.912 39.000 0.034 0.000 1.091 124 F HN -0.173 nan 8.300 nan 0.000 0.606 125 K N 1.486 122.028 120.400 0.236 0.000 2.259 125 K HA -0.199 4.121 4.320 0.000 0.000 0.206 125 K C 1.611 178.278 176.600 0.112 0.000 1.044 125 K CA 1.292 57.670 56.287 0.151 0.000 0.931 125 K CB -0.271 32.301 32.500 0.120 0.000 0.726 125 K HN 0.105 nan 8.250 nan 0.000 0.467 126 R N -0.079 120.469 120.500 0.081 0.000 2.421 126 R HA -0.086 4.254 4.340 0.000 0.000 0.208 126 R C 1.202 177.523 176.300 0.035 0.000 1.103 126 R CA 0.991 57.115 56.100 0.041 0.000 1.065 126 R CB -0.294 30.005 30.300 -0.002 0.000 0.839 126 R HN 0.388 nan 8.270 nan 0.000 0.480 127 I N -1.506 119.104 120.570 0.067 0.000 3.718 127 I HA -0.020 4.150 4.170 0.000 0.000 0.297 127 I C 0.564 176.751 176.117 0.118 0.000 1.220 127 I CA -0.483 60.848 61.300 0.053 0.000 1.381 127 I CB -0.182 37.850 38.000 0.054 0.000 1.238 127 I HN -0.033 nan 8.210 nan 0.000 0.448 128 N N 2.755 121.554 118.700 0.165 0.000 1.990 128 N HA -0.116 4.624 4.740 0.000 0.000 0.291 128 N C -0.719 174.998 175.510 0.346 0.000 1.249 128 N CA 0.972 54.163 53.050 0.236 0.000 0.808 128 N CB 0.054 38.649 38.487 0.180 0.000 1.040 128 N HN 0.270 nan 8.380 nan 0.000 0.484 129 F N 0.380 120.399 119.950 0.114 0.000 2.878 129 F HA 0.245 4.772 4.527 0.000 0.000 0.322 129 F C -0.908 174.983 175.800 0.151 0.000 1.154 129 F CA -1.325 56.735 58.000 0.100 0.000 0.896 129 F CB 0.308 39.342 39.000 0.057 0.000 1.313 129 F HN 0.433 nan 8.300 nan 0.000 0.451 130 D N 2.417 122.456 120.400 -0.601 0.000 2.971 130 D HA -0.273 4.367 4.640 0.000 0.000 0.212 130 D C -0.538 175.681 176.300 -0.136 0.000 1.243 130 D CA 1.102 54.762 54.000 -0.566 0.000 0.781 130 D CB -0.801 39.358 40.800 -1.068 0.000 0.894 130 D HN 0.721 nan 8.370 nan 0.000 0.392 131 N N 0.580 119.275 118.700 -0.008 0.000 3.124 131 N HA 0.097 4.837 4.740 0.000 0.000 0.284 131 N C 0.809 176.272 175.510 -0.080 0.000 1.209 131 N CA 0.155 53.188 53.050 -0.028 0.000 1.149 131 N CB 0.427 38.861 38.487 -0.089 0.000 1.434 131 N HN 0.246 nan 8.380 nan 0.000 0.529 132 S N -1.371 114.320 115.700 -0.014 0.000 2.523 132 S HA 0.009 4.479 4.470 0.000 0.000 0.217 132 S C 0.843 175.439 174.600 -0.007 0.000 0.996 132 S CA -0.550 57.636 58.200 -0.024 0.000 0.921 132 S CB 0.504 63.692 63.200 -0.018 0.000 0.829 132 S HN 0.201 nan 8.310 nan 0.000 0.495 133 S N 2.386 118.099 115.700 0.022 0.000 2.437 133 S HA 0.140 4.610 4.470 0.000 0.000 0.304 133 S C 1.140 175.754 174.600 0.022 0.000 1.167 133 S CA -0.289 57.947 58.200 0.060 0.000 1.106 133 S CB -0.125 63.189 63.200 0.191 0.000 1.099 133 S HN 0.558 nan 8.310 nan 0.000 0.524 134 E N 3.772 123.998 120.200 0.043 0.000 2.435 134 E HA -0.336 4.014 4.350 0.000 0.000 0.242 134 E C 0.509 177.108 176.600 -0.002 0.000 1.125 134 E CA 2.395 58.805 56.400 0.016 0.000 1.067 134 E CB -0.273 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 -0.488 119.804 120.300 -0.013 0.000 2.184 135 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 135 Y C 2.218 178.153 175.900 0.058 0.000 1.129 135 Y CA 1.230 59.382 58.100 0.086 0.000 1.144 135 Y CB -0.399 38.156 38.460 0.159 0.000 0.995 135 Y HN 0.210 nan 8.280 nan 0.000 0.513 136 I N 0.315 120.911 120.570 0.044 0.000 2.315 136 I HA -0.229 3.941 4.170 0.000 0.000 0.248 136 I C 2.288 178.374 176.117 -0.051 0.000 1.117 136 I CA 1.512 62.750 61.300 -0.104 0.000 1.404 136 I CB -0.614 36.985 38.000 -0.668 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.362 120.491 120.200 -0.119 0.000 2.086 137 E HA -0.290 4.060 4.350 0.000 0.000 0.200 137 E C 1.705 178.249 176.600 -0.094 0.000 1.012 137 E CA 1.686 58.021 56.400 -0.109 0.000 0.812 137 E CB -0.147 29.478 29.700 -0.126 0.000 0.743 137 E HN 0.588 nan 8.360 nan 0.000 0.453 138 N N -0.142 118.469 118.700 -0.149 0.000 2.416 138 N HA -0.117 4.623 4.740 0.000 0.000 0.177 138 N C 1.442 176.937 175.510 -0.026 0.000 1.036 138 N CA 0.487 53.413 53.050 -0.207 0.000 0.901 138 N CB -0.242 37.889 38.487 -0.592 0.000 0.976 138 N HN 0.437 nan 8.380 nan 0.000 0.444 139 W N 2.842 124.103 121.300 -0.064 0.000 2.381 139 W HA -0.049 4.611 4.660 0.000 0.000 0.301 139 W C 1.432 177.941 176.519 -0.017 0.000 1.205 139 W CA 0.915 58.262 57.345 0.003 0.000 1.285 139 W CB -0.449 29.025 29.460 0.023 0.000 1.133 139 W HN 0.030 nan 8.180 nan 0.000 0.521 140 N N 1.075 119.925 118.700 0.250 0.000 2.028 140 N HA -0.193 4.547 4.740 0.000 0.000 0.194 140 N C 2.004 177.506 175.510 -0.013 0.000 1.050 140 N CA 2.237 55.377 53.050 0.150 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 1.352 122.553 121.223 -0.037 0.000 2.270 141 L HA -0.208 4.132 4.340 0.000 0.000 0.217 141 L C 2.520 179.334 176.870 -0.093 0.000 1.107 141 L CA 1.136 55.937 54.840 -0.065 0.000 0.772 141 L CB -0.394 41.615 42.059 -0.083 0.000 0.902 141 L HN 0.336 nan 8.230 nan 0.000 0.439 142 Q N 0.061 119.775 119.800 -0.144 0.000 2.250 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 142 Q C 1.795 177.674 176.000 -0.200 0.000 0.941 142 Q CA 0.750 56.444 55.803 -0.181 0.000 0.872 142 Q CB 0.011 28.604 28.738 -0.242 0.000 0.965 142 Q HN 0.477 nan 8.270 nan 0.000 0.480 143 N N 1.062 119.627 118.700 -0.224 0.000 2.289 143 N HA -0.094 4.646 4.740 0.000 0.000 0.184 143 N C 1.331 176.796 175.510 -0.075 0.000 1.016 143 N CA 0.848 53.804 53.050 -0.157 0.000 0.872 143 N CB 0.106 38.547 38.487 -0.077 0.000 0.973 143 N HN 0.303 nan 8.380 nan 0.000 0.433 144 R N 0.009 120.473 120.500 -0.060 0.000 2.280 144 R HA 0.260 4.600 4.340 0.000 0.000 0.195 144 R C -0.120 176.154 176.300 -0.044 0.000 0.935 144 R CA -0.174 55.904 56.100 -0.036 0.000 1.033 144 R CB 0.520 30.807 30.300 -0.022 0.000 0.964 144 R HN 0.006 nan 8.270 nan 0.000 0.489 145 R N 1.326 121.789 120.500 -0.062 0.000 2.093 145 R HA -0.138 4.202 4.340 0.000 0.000 0.372 145 R C -0.962 175.310 176.300 -0.048 0.000 1.105 145 R CA 0.367 56.432 56.100 -0.058 0.000 0.794 145 R CB -1.241 29.031 30.300 -0.047 0.000 2.512 145 R HN 0.378 nan 8.270 nan 0.000 0.483 146 Q N 0.032 119.800 119.800 -0.053 0.000 2.814 146 Q HA 0.327 4.667 4.340 0.000 0.000 0.322 146 Q C -0.806 175.166 176.000 -0.047 0.000 0.861 146 Q CA -1.112 54.664 55.803 -0.045 0.000 0.773 146 Q CB 1.837 30.549 28.738 -0.043 0.000 1.423 146 Q HN 0.355 nan 8.270 nan 0.000 0.495 147 R N 1.907 122.382 120.500 -0.042 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 -0.083 30.199 30.300 -0.030 0.000 1.048 147 R HN 0.678 nan 8.270 nan 0.000 0.490 148 T N 0.632 115.151 114.554 -0.059 0.000 4.604 148 T HA 0.452 4.802 4.350 0.000 0.000 0.390 148 T C 0.734 175.358 174.700 -0.128 0.000 1.141 148 T CA 0.048 62.081 62.100 -0.111 0.000 0.919 148 T CB 0.287 69.133 68.868 -0.037 0.000 1.732 148 T HN 0.608 nan 8.240 nan 0.000 0.490 149 G N -0.039 108.649 108.800 -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 -1.208 173.515 174.900 -0.295 0.000 1.440 149 G CA -1.093 43.962 45.100 -0.074 0.000 1.016 149 G HN 0.587 nan 8.290 nan 0.000 0.615 150 F N 0.251 120.268 119.950 0.112 0.000 2.618 150 F HA 0.876 5.403 4.527 0.000 0.000 0.332 150 F C 0.690 176.593 175.800 0.172 0.000 1.061 150 F CA -1.122 56.914 58.000 0.061 0.000 0.974 150 F CB 2.189 41.189 39.000 0.000 0.000 1.310 150 F HN 0.364 nan 8.300 nan 0.000 0.491 151 T N 2.069 116.675 114.554 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 -0.072 0.000 0.990 151 T CA -0.352 61.828 62.100 0.134 0.000 0.960 151 T CB 0.383 69.286 68.868 0.058 0.000 0.939 151 T HN 0.217 nan 8.240 nan 0.000 0.439 152 F N 1.434 121.460 119.950 0.126 0.000 2.565 152 F HA 0.445 4.972 4.527 0.000 0.000 0.313 152 F C -0.021 175.861 175.800 0.137 0.000 1.091 152 F CA -1.339 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 2.703 121.890 119.070 0.194 0.000 2.519 153 H HA 0.393 4.949 4.556 0.000 0.000 0.316 153 H C -0.303 175.090 175.328 0.109 0.000 1.065 153 H CA -1.129 54.990 56.048 0.118 0.000 1.264 153 H CB 0.874 30.675 29.762 0.066 0.000 1.413 153 H HN 0.599 nan 8.280 nan 0.000 0.465 154 K N 4.190 124.479 120.400 -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 0.484 56.650 56.287 -0.202 0.000 0.758 154 K CB -0.915 31.340 32.500 -0.408 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 -0.446 176.797 177.300 -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 32.125 31.700 -0.149 0.000 0.877 156 N N 1.819 120.465 118.700 -0.091 0.000 3.044 156 N HA 0.123 4.863 4.740 0.000 0.000 0.254 156 N C 0.417 176.029 175.510 0.170 0.000 1.253 156 N CA -0.315 52.740 53.050 0.009 0.000 0.944 156 N CB -0.594 37.797 38.487 -0.159 0.000 1.217 156 N HN 0.239 nan 8.380 nan 0.000 0.498 157 I N 1.138 121.638 120.570 -0.117 0.000 3.265 157 I HA 0.326 4.496 4.170 0.000 0.000 0.282 157 I C -0.314 175.706 176.117 -0.161 0.000 1.207 157 I CA 0.413 61.582 61.300 -0.218 0.000 1.449 157 I CB 0.135 37.846 38.000 -0.482 0.000 1.121 157 I HN 0.125 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 0.410 4.937 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 -2.559 55.526 58.000 0.141 0.000 1.120 158 F CB 0.244 39.333 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 -0.729 176.736 177.300 0.275 0.000 1.218 159 P CA -0.106 63.110 63.100 0.193 0.000 0.780 159 P CB 0.532 32.283 31.700 0.085 0.000 0.901 160 Y N 2.029 122.436 120.300 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 1.206 59.417 58.100 0.186 0.000 1.506 160 Y CB 0.290 38.840 38.460 0.150 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.112 120.580 115.700 -0.386 0.000 2.689 161 S HA 0.780 5.250 4.470 0.000 0.000 0.274 161 S C -1.585 172.837 174.600 -0.296 0.000 1.176 161 S CA -0.179 57.930 58.200 -0.152 0.000 1.014 161 S CB 0.252 63.562 63.200 0.184 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.956 122.820 -0.362 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.114 177.235 177.584 -0.391 0.000 1.160 162 A CA -0.437 51.391 52.037 -0.349 0.000 0.747 162 A CB 1.351 20.229 19.000 -0.203 0.000 1.170 162 A HN 0.959 nan 8.150 nan 0.000 0.458 163 S N 1.052 116.191 115.700 -0.935 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.542 172.262 174.600 -1.327 0.000 1.209 163 S CA -0.262 57.391 58.200 -0.912 0.000 0.884 163 S CB 0.927 63.759 63.200 -0.614 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.630 118.777 119.950 -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 -0.638 57.057 58.000 -0.509 0.000 0.950 164 F CB 1.590 40.522 39.000 -0.113 0.000 1.360 164 F HN 0.379 nan 8.300 nan 0.000 0.469 165 T N 2.848 117.638 114.554 0.393 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.029 173.818 174.700 0.244 0.000 0.985 165 T CA -0.460 61.801 62.100 0.270 0.000 1.008 165 T CB 1.199 70.236 68.868 0.282 0.000 1.005 165 T HN 0.646 nan 8.240 nan 0.000 0.444 166 L N 4.051 125.397 121.223 0.205 0.000 2.268 166 L HA 0.377 4.717 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 -0.660 54.209 54.840 0.048 0.000 0.824 166 L CB 0.510 42.560 42.059 -0.014 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.603 121.256 118.700 -0.078 0.000 2.416 167 N HA -0.014 4.726 4.740 0.000 0.000 0.177 167 N C 0.516 175.966 175.510 -0.100 0.000 1.036 167 N CA 0.664 53.664 53.050 -0.083 0.000 0.901 167 N CB 0.479 38.909 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.030 121.455 120.500 -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 -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.272 31.507 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.080 118.657 115.700 -0.205 0.000 2.625 169 S HA 0.560 5.030 4.470 0.000 0.000 0.271 169 S C -1.546 172.878 174.600 -0.293 0.000 1.161 169 S CA -0.891 57.117 58.200 -0.320 0.000 0.820 169 S CB 2.399 65.371 63.200 -0.380 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 -0.389 0.000 1.007 170 Q CA -1.747 53.886 55.803 -0.284 0.000 0.801 170 Q CB 0.214 28.856 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 1.129 178.473 177.300 0.074 0.000 1.158 171 P CA 3.346 66.411 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.650 31.700 -0.002 0.000 0.792 172 A N -1.791 121.053 122.820 0.039 0.000 2.119 172 A HA -0.134 4.186 4.320 0.000 0.000 0.217 172 A C 0.344 178.065 177.584 0.229 0.000 1.153 172 A CA 0.955 53.071 52.037 0.131 0.000 0.692 172 A CB -1.495 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 -0.530 118.535 119.070 -0.009 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.165 175.521 175.328 0.046 0.000 1.176 173 H CA 0.942 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.182 28.563 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 0.062 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 0.511 119.260 118.700 0.082 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.483 173.903 175.510 -0.207 0.000 1.466 175 N CA -0.298 52.841 53.050 0.149 0.000 0.751 175 N CB 0.179 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 0.431 121.189 121.223 -0.774 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.126 176.836 176.870 -0.267 0.000 1.059 176 L CA -0.673 53.786 54.840 -0.636 0.000 0.801 176 L CB 1.417 42.929 42.059 -0.912 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.050 120.559 119.600 -0.151 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.893 175.208 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.755 34.311 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.273 110.615 108.800 -0.764 0.000 2.360 178 G HA2 0.484 4.444 3.960 0.000 0.000 0.276 178 G HA3 0.484 4.444 3.960 0.000 0.000 0.276 178 G C -1.447 172.853 174.900 -1.001 0.000 1.256 178 G CA 0.123 44.834 45.100 -0.649 0.000 0.890 178 G HN 0.917 nan 8.290 nan 0.000 0.486 179 T N -1.995 112.322 114.554 -0.395 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.241 174.583 174.700 0.207 0.000 1.108 179 T CA -0.373 61.648 62.100 -0.132 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 0.607 120.237 119.600 0.050 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.952 174.014 176.300 -0.557 0.000 1.192 180 M CA -0.861 54.226 55.300 -0.354 0.000 0.886 180 M CB 2.245 34.482 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.932 122.924 121.300 -0.514 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.821 173.771 176.519 0.123 0.000 1.233 181 W CA -1.138 56.060 57.345 -0.246 0.000 1.176 181 W CB 1.001 30.240 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.372 124.878 121.223 0.471 0.000 2.491 182 L HA 0.550 4.890 4.340 0.000 0.000 0.267 182 L C -1.890 175.124 176.870 0.240 0.000 0.971 182 L CA -0.642 54.358 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 4.874 123.694 118.700 0.202 0.000 2.424 183 N HA 0.862 5.602 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 0.616 123.618 122.820 0.304 0.000 2.512 184 A HA 0.730 5.050 4.320 0.000 0.000 0.294 184 A C 0.689 178.509 177.584 0.394 0.000 1.054 184 A CA -0.028 52.229 52.037 0.367 0.000 0.756 184 A CB 0.621 19.834 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 1.270 176.259 174.900 0.148 0.000 1.172 185 G CA 1.317 46.556 45.100 0.231 0.000 0.966 185 G HN 2.339 nan 8.290 nan 0.000 0.542 186 S N 0.363 116.152 115.700 0.149 0.000 2.578 186 S HA 0.536 5.006 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 1.032 59.298 58.200 0.110 0.000 0.956 186 S CB 0.874 64.097 63.200 0.038 0.000 0.870 186 S HN 0.905 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 -1.534 175.237 176.600 0.285 0.000 0.892 187 E CA -0.927 55.681 56.400 0.348 0.000 0.775 187 E CB 1.503 31.328 29.700 0.209 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.768 123.438 120.570 0.167 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.738 175.434 176.117 0.093 0.000 1.056 188 I CA -0.594 60.745 61.300 0.065 0.000 1.057 188 I CB 2.098 40.080 38.000 -0.029 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.714 124.590 119.800 0.126 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.589 174.545 176.000 0.223 0.000 1.048 189 Q CA -0.644 55.241 55.803 0.137 0.000 0.792 189 Q CB 3.714 32.510 28.738 0.097 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.116 121.081 119.914 0.085 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.787 174.294 176.094 -0.023 0.000 1.099 190 V CA -0.343 61.945 62.300 -0.020 0.000 0.920 190 V CB 1.911 33.548 31.823 -0.310 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.132 126.960 122.820 0.013 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.076 177.499 177.584 -0.016 0.000 1.068 191 A CA -0.147 51.921 52.037 0.051 0.000 0.743 191 A CB 1.883 20.998 19.000 0.192 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.703 109.394 108.800 -0.182 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 -0.730 173.708 174.900 -0.770 0.000 1.194 192 G CA -0.481 43.842 45.100 -1.296 0.000 0.922 192 G HN 0.999 nan 8.290 nan 0.000 0.467 193 F N 0.541 120.273 119.950 -0.365 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.032 174.975 175.800 0.345 0.000 1.076 193 F CA -1.811 56.275 58.000 0.143 0.000 0.921 193 F CB 2.779 41.966 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 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.138 176.408 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.439 41.376 40.800 0.229 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.505 121.904 120.300 0.164 0.000 2.256 195 Y HA -0.235 4.315 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 1.076 59.252 58.100 0.127 0.000 1.203 195 Y CB 0.257 38.792 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.167 114.379 115.700 -0.257 0.000 2.603 196 S HA -0.093 4.377 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 -0.828 0.000 0.920 196 S CB -0.615 62.374 63.200 -0.352 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.007 120.165 119.300 -0.236 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.399 176.261 174.990 -0.214 0.000 1.409 197 C CA 0.160 59.010 59.018 -0.280 0.000 2.024 197 C CB -3.001 24.381 27.740 -0.596 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.842 121.895 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.737 177.584 -0.086 0.000 1.484 198 A CA 1.437 53.410 52.037 -0.107 0.000 0.813 198 A CB -1.793 17.145 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.140 120.660 120.570 -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 0.003 0.000 1.111 199 I CA 2.503 63.789 61.300 -0.023 0.000 1.382 199 I CB -0.220 37.794 38.000 0.023 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.535 119.236 118.700 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 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.357 38.860 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.082 124.877 122.820 -0.043 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.165 175.385 177.584 -0.057 0.000 1.115 201 A CA -1.265 50.734 52.037 -0.064 0.000 0.812 201 A CB 0.182 19.126 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 0.453 177.721 177.300 -0.054 0.000 1.195 202 P CA 1.454 64.523 63.100 -0.052 0.000 0.762 202 P CB 0.920 32.585 31.700 -0.058 0.000 0.799 203 A N 3.917 126.712 122.820 -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 1.216 53.231 52.037 -0.036 0.000 0.904 203 A CB -2.968 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.713 nan 8.150 nan 0.000 0.729 204 N N -1.798 116.874 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.160 175.310 175.510 -0.066 0.000 1.072 204 N CA 1.349 54.367 53.050 -0.054 0.000 0.710 204 N CB -1.100 37.361 38.487 -0.043 0.000 0.993 204 N HN 0.795 nan 8.380 nan 0.000 0.547 205 T N 0.068 114.575 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.571 174.036 174.700 -0.155 0.000 1.000 205 T CA -0.557 61.487 62.100 -0.093 0.000 0.978 205 T CB 2.099 70.923 68.868 -0.073 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.587 122.260 119.800 -0.212 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.678 174.951 176.000 -0.618 0.000 0.985 206 Q CA -0.676 54.881 55.803 -0.410 0.000 0.849 206 Q CB 1.494 29.966 28.738 -0.442 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.068 122.498 119.800 -0.616 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.579 173.874 176.000 -0.912 0.000 0.914 207 Q CA 0.145 55.604 55.803 -0.574 0.000 0.904 207 Q CB 0.612 29.147 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.850 120.506 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.236 175.169 175.800 -0.659 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 -1.217 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.516 120.595 120.200 -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 -0.753 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.973 31.623 29.700 -0.083 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.593 122.677 119.070 0.024 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.532 173.721 175.328 -0.125 0.000 1.004 210 H CA -0.323 55.684 56.048 -0.069 0.000 1.288 210 H CB 0.828 30.602 29.762 0.020 0.000 1.607 210 H HN 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.491 125.730 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.737 175.034 176.117 -0.576 0.000 1.001 211 I CA -0.986 60.055 61.300 -0.431 0.000 1.119 211 I CB 1.964 39.807 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.776 125.458 119.914 -0.388 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.497 175.556 176.094 -0.069 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.642 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 4.750 124.531 119.800 -0.032 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.816 175.258 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.917 30.656 28.738 0.001 0.000 1.228 213 Q HN 0.606 nan 8.270 nan 0.000 0.449 214 L N 2.302 123.627 121.223 0.171 0.000 2.417 214 L HA 0.234 4.574 4.340 0.000 0.000 0.268 214 L C 1.377 178.290 176.870 0.072 0.000 1.158 214 L CA -0.447 54.486 54.840 0.155 0.000 0.819 214 L CB 0.377 42.492 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.139 121.677 120.500 0.064 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.159 176.484 176.300 0.041 0.000 1.011 215 R CA 0.380 56.515 56.100 0.058 0.000 1.007 215 R CB -0.104 30.249 30.300 0.089 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.175 120.331 120.500 0.010 0.000 2.740 216 R HA 0.346 4.686 4.340 0.000 0.000 0.273 216 R C -0.842 175.393 176.300 -0.108 0.000 0.998 216 R CA -1.015 55.065 56.100 -0.033 0.000 0.900 216 R CB 1.937 32.236 30.300 -0.001 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.435 123.274 119.914 -0.126 0.000 2.715 217 V HA 0.246 4.366 4.120 0.000 0.000 0.299 217 V C 0.493 176.418 176.094 -0.282 0.000 1.054 217 V CA -0.049 62.126 62.300 -0.209 0.000 1.077 217 V CB 0.812 32.557 31.823 -0.130 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.861 125.769 121.223 -0.524 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.223 176.888 176.870 -0.341 0.000 1.014 218 L CA -0.353 54.218 54.840 -0.448 0.000 0.814 218 L CB 2.249 43.979 42.059 -0.548 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.023 111.467 114.554 -0.106 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.369 175.107 174.700 0.062 0.000 1.052 219 T CA 0.030 62.132 62.100 0.004 0.000 1.017 219 T CB 1.658 70.535 68.868 0.014 0.000 1.137 219 T HN 0.777 nan 8.240 nan 0.000 0.511 220 T N -1.745 112.858 114.554 0.081 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.344 175.096 174.700 0.088 0.000 0.759 220 T CA 0.318 62.463 62.100 0.075 0.000 1.899 220 T CB -2.739 66.166 68.868 0.062 0.000 1.822 220 T HN 1.778 nan 8.240 nan 0.000 0.778 221 A N 0.809 123.701 122.820 0.120 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.681 178.289 177.584 0.040 0.000 1.153 221 A CA -0.259 51.853 52.037 0.125 0.000 0.813 221 A CB 0.590 19.752 19.000 0.270 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.691 118.276 114.554 0.052 0.000 2.743 222 T HA 0.544 4.894 4.350 0.000 0.000 0.292 222 T C -0.212 174.507 174.700 0.031 0.000 0.972 222 T CA 0.282 62.396 62.100 0.023 0.000 0.967 222 T CB -0.037 68.857 68.868 0.044 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.288 122.849 120.570 -0.014 0.000 2.608 223 I HA 0.349 4.519 4.170 0.000 0.000 0.295 223 I C 0.136 176.266 176.117 0.020 0.000 1.049 223 I CA -0.804 60.509 61.300 0.022 0.000 1.063 223 I CB 2.420 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 6.503 121.096 114.554 0.064 0.000 2.767 224 T HA 0.453 4.803 4.350 0.000 0.000 0.284 224 T C -0.639 174.116 174.700 0.092 0.000 0.973 224 T CA -0.358 61.780 62.100 0.064 0.000 0.996 224 T CB 0.949 69.859 68.868 0.071 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.534 126.819 121.223 0.105 0.000 2.356 225 L HA 0.662 5.002 4.340 0.000 0.000 0.277 225 L C -1.542 175.471 176.870 0.238 0.000 0.996 225 L CA -0.745 54.194 54.840 0.166 0.000 0.822 225 L CB 1.245 43.401 42.059 0.162 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.215 127.530 121.223 0.153 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.375 174.359 176.870 -0.226 0.000 0.998 226 L CA -1.718 53.116 54.840 -0.009 0.000 0.817 226 L CB 2.854 44.890 42.059 -0.037 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.250 nan 4.420 nan 0.000 0.276 227 P C -1.398 175.716 177.300 -0.309 0.000 1.244 227 P CA 0.017 62.725 63.100 -0.652 0.000 0.801 227 P CB 0.850 31.938 31.700 -1.019 0.000 1.006 228 D N -1.691 118.580 120.400 -0.215 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.852 175.395 176.300 -0.088 0.000 3.140 228 D CA 0.637 54.563 54.000 -0.123 0.000 2.729 228 D CB -1.169 39.571 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 0.427 nan 8.150 nan 0.000 0.480 230 E N 1.105 121.268 120.200 -0.063 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.910 178.462 176.600 -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 0.287 120.628 120.500 -0.265 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.601 176.294 176.300 -1.012 0.000 1.131 231 R CA 1.101 56.883 56.100 -0.530 0.000 0.982 231 R CB 0.014 29.810 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.871 118.923 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.669 176.331 175.800 -0.230 0.000 1.169 232 F CA -0.575 57.258 58.000 -0.279 0.000 1.299 232 F CB 1.375 40.353 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.056 115.597 115.700 -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 -0.245 57.885 58.200 -0.116 0.000 0.956 233 S CB -0.140 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 0.169 120.075 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.339 172.370 175.800 -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 38.476 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 1.472 122.026 120.500 0.090 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 2.084 32.393 30.300 0.015 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 0.476 4.596 4.120 0.000 0.000 0.288 237 V C -0.318 175.608 176.094 -0.280 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.356 33.171 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 2.992 123.189 120.570 -0.621 0.000 2.693 238 I HA 0.456 4.626 4.170 0.000 0.000 0.303 238 I C 0.480 176.284 176.117 -0.521 0.000 1.025 238 I CA -0.518 60.332 61.300 -0.749 0.000 1.086 238 I CB 2.418 39.520 38.000 -1.497 0.000 1.268 238 I HN 0.411 nan 8.210 nan 0.000 0.440 239 T N 2.836 117.300 114.554 -0.149 0.000 2.913 239 T HA 0.188 4.538 4.350 0.000 0.000 0.297 239 T C 0.334 175.241 174.700 0.345 0.000 1.029 239 T CA -0.599 61.544 62.100 0.072 0.000 1.104 239 T CB 0.710 69.646 68.868 0.113 0.000 0.964 239 T HN 0.752 nan 8.240 nan 0.000 0.532 240 S N 1.755 117.659 115.700 0.340 0.000 2.600 240 S HA 0.381 4.851 4.470 0.000 0.000 0.265 240 S C 1.813 176.674 174.600 0.436 0.000 1.325 240 S CA -0.457 57.991 58.200 0.412 0.000 1.002 240 S CB 0.515 63.816 63.200 0.168 0.000 0.921 240 S HN 0.798 nan 8.310 nan 0.000 0.554 241 A N 1.334 124.415 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.719 179.369 177.584 0.109 0.000 1.177 241 A CA 1.888 54.041 52.037 0.194 0.000 0.636 241 A CB -1.112 17.954 19.000 0.111 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.263 118.212 120.400 0.124 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.213 177.563 176.300 0.083 0.000 1.039 242 D CA 0.940 54.991 54.000 0.084 0.000 0.866 242 D CB -0.724 40.122 40.800 0.078 0.000 0.913 242 D HN 0.827 nan 8.370 nan 0.000 0.523 243 G N 0.118 108.983 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.201 176.148 174.900 0.077 0.000 0.975 243 G CA 0.646 45.801 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.555 121.314 122.820 0.082 0.000 2.067 244 A HA 0.550 4.870 4.320 0.000 0.000 0.217 244 A C 1.359 178.982 177.584 0.066 0.000 1.156 244 A CA 2.530 54.608 52.037 0.069 0.000 0.683 244 A CB 0.106 19.149 19.000 0.071 0.000 0.808 244 A HN 1.453 nan 8.150 nan 0.000 0.455 245 T N -2.361 112.237 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.270 173.459 174.700 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 0.467 nan 8.240 nan 0.000 0.487 246 T N 0.598 115.170 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.874 173.855 174.700 0.048 0.000 1.027 246 T CA -0.896 61.207 62.100 0.005 0.000 0.988 246 T CB 1.193 70.042 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.797 122.992 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.719 174.862 176.519 0.104 0.000 1.100 247 W CA -1.803 55.487 57.345 -0.092 0.000 1.195 247 W CB 0.541 29.857 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.549 123.023 120.300 0.291 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.768 174.385 175.900 0.422 0.000 1.014 248 Y CA -2.663 55.564 58.100 0.211 0.000 1.111 248 Y CB 0.971 39.549 38.460 0.196 0.000 1.194 248 Y HN 0.257 nan 8.280 nan 0.000 0.462 249 F N 7.091 126.835 119.950 -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 -1.299 56.507 58.000 -0.324 0.000 0.989 249 F CB 0.934 39.726 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.720 125.943 118.700 -0.795 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 -2.250 50.236 53.050 -0.941 0.000 0.823 250 N CB 0.946 38.798 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 1.444 32.716 31.700 -0.714 0.000 0.901 252 V N 4.255 124.118 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.926 175.214 176.094 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 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.272 127.875 120.570 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 39.348 38.000 0.029 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.466 126.735 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.191 177.096 176.870 0.058 0.000 1.012 254 L CA -0.784 54.098 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 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.065 121.596 120.500 0.050 0.000 2.491 255 R HA 0.367 4.707 4.340 0.000 0.000 0.283 255 R C -2.442 173.914 176.300 0.093 0.000 1.072 255 R CA -1.259 54.867 56.100 0.043 0.000 1.048 255 R CB -0.477 29.849 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.004 nan 4.420 nan 0.000 0.271 256 P C -1.171 176.266 177.300 0.228 0.000 1.220 256 P CA -0.190 63.033 63.100 0.205 0.000 0.768 256 P CB 0.810 32.611 31.700 0.168 0.000 0.848 257 N N 3.395 122.230 118.700 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 -0.265 52.887 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 0.979 119.758 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.132 174.457 175.510 0.131 0.000 1.031 258 N CA 0.409 53.520 53.050 0.100 0.000 0.720 258 N CB -1.258 37.266 38.487 0.062 0.000 0.930 258 N HN 0.289 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.604 119.914 0.165 0.000 2.585 259 V HA 0.030 4.150 4.120 0.000 0.000 0.296 259 V C 0.859 177.007 176.094 0.091 0.000 1.035 259 V CA 0.561 62.973 62.300 0.188 0.000 1.084 259 V CB 0.898 32.859 31.823 0.230 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 5.042 125.305 120.200 0.105 0.000 2.281 260 E HA 0.445 4.795 4.350 0.000 0.000 0.266 260 E C -1.414 175.210 176.600 0.040 0.000 0.893 260 E CA -0.699 55.733 56.400 0.052 0.000 0.798 260 E CB 2.104 31.822 29.700 0.029 0.000 1.245 260 E HN 0.399 nan 8.360 nan 0.000 0.410 261 I N 2.327 122.913 120.570 0.026 0.000 2.354 261 I HA 0.333 4.503 4.170 0.000 0.000 0.292 261 I C 0.027 176.056 176.117 -0.147 0.000 0.989 261 I CA -0.539 60.715 61.300 -0.077 0.000 1.188 261 I CB 1.225 39.202 38.000 -0.039 0.000 1.342 261 I HN 0.505 nan 8.210 nan 0.000 0.457 262 E N 5.469 125.494 120.200 -0.292 0.000 2.210 262 E HA 0.504 4.854 4.350 0.000 0.000 0.266 262 E C -1.526 174.804 176.600 -0.450 0.000 0.883 262 E CA -0.499 55.760 56.400 -0.236 0.000 0.761 262 E CB 2.235 31.864 29.700 -0.118 0.000 1.156 262 E HN 0.275 nan 8.360 nan 0.000 0.412 263 F N 3.027 122.945 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.469 175.364 175.800 0.055 0.000 1.117 263 F CA -0.733 57.215 58.000 -0.085 0.000 1.071 263 F CB 0.537 39.372 39.000 -0.275 0.000 1.188 263 F HN 0.174 nan 8.300 nan 0.000 0.464 264 L N 4.112 125.464 121.223 0.216 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.967 176.032 176.870 0.214 0.000 1.020 264 L CA -0.886 54.055 54.840 0.168 0.000 0.812 264 L CB 1.637 43.743 42.059 0.079 0.000 1.264 264 L HN 0.430 nan 8.230 nan 0.000 0.439 265 L N 2.803 124.112 121.223 0.143 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.439 176.469 176.870 0.064 0.000 0.980 265 L CA -0.030 54.878 54.840 0.113 0.000 0.836 265 L CB 0.981 43.104 42.059 0.107 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 0.046 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 0.020 0.000 1.048 266 N CA 1.340 54.404 53.050 0.025 0.000 0.714 266 N CB -1.247 37.250 38.487 0.016 0.000 0.959 266 N HN 1.299 nan 8.380 nan 0.000 0.544 267 G N -1.695 107.120 108.800 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 -0.619 55.199 55.803 0.026 0.000 0.919 268 Q CB 1.538 30.292 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.542 124.127 120.570 0.025 0.000 2.505 269 I HA -0.076 4.094 4.170 0.000 0.000 0.287 269 I C 1.048 177.190 176.117 0.042 0.000 1.104 269 I CA -0.026 61.291 61.300 0.029 0.000 1.387 269 I CB 0.439 38.438 38.000 -0.001 0.000 1.404 269 I HN 0.508 nan 8.210 nan 0.000 0.528 270 I N 4.954 125.574 120.570 0.084 0.000 2.810 270 I HA 0.108 4.278 4.170 0.000 0.000 0.262 270 I C 0.433 176.583 176.117 0.054 0.000 1.131 270 I CA 0.674 62.024 61.300 0.084 0.000 1.453 270 I CB -0.613 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 -0.422 118.332 118.700 0.089 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.715 174.774 175.510 -0.036 0.000 1.076 271 N CA -0.196 52.848 53.050 -0.010 0.000 0.792 271 N CB 2.641 41.175 38.487 0.077 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.031 115.389 114.554 -0.327 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.540 0.000 1.064 272 T CA -0.374 61.570 62.100 -0.260 0.000 1.008 272 T CB 0.369 69.155 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 2.286 40.761 38.460 0.024 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.304 122.142 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.124 176.079 176.000 -0.075 0.000 0.993 274 Q CA 0.109 55.910 55.803 -0.003 0.000 0.854 274 Q CB 1.533 30.267 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.152 125.871 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.117 177.301 177.584 -0.667 0.000 1.495 275 A CA 1.326 53.116 52.037 -0.412 0.000 0.787 275 A CB -1.363 17.550 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.344 119.820 120.500 -0.559 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.684 175.311 176.300 -0.509 0.000 1.010 276 R CA -0.445 55.409 56.100 -0.410 0.000 0.871 276 R CB 0.183 30.408 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.110 123.065 119.950 0.008 0.000 2.397 277 F HA 0.662 5.189 4.527 0.000 0.000 0.331 277 F C 1.417 177.206 175.800 -0.017 0.000 1.090 277 F CA 0.496 58.493 58.000 -0.005 0.000 1.065 277 F CB 2.048 41.052 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.939 109.838 108.800 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 1.867 116.413 114.554 -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 0.475 62.547 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 1.079 nan 8.240 nan 0.000 0.468 280 I N 0.327 120.773 120.570 -0.207 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.246 174.698 176.117 -0.287 0.000 1.101 280 I CA -1.489 59.565 61.300 -0.410 0.000 1.031 280 I CB 1.888 39.337 38.000 -0.919 0.000 1.231 280 I HN 0.271 nan 8.210 nan 0.000 0.427 281 I N 3.612 124.059 120.570 -0.204 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.265 176.295 176.117 -0.144 0.000 0.987 281 I CA -0.617 60.618 61.300 -0.109 0.000 1.185 281 I CB 1.463 39.459 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.966 129.597 122.820 -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 -0.498 0.000 0.839 282 A CB 0.476 18.580 19.000 -1.493 0.000 1.155 282 A HN 0.817 nan 8.150 nan 0.000 0.501 283 R N 1.821 122.356 120.500 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 1.183 57.344 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 -0.075 118.777 118.700 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 0.311 0.000 1.146 284 N CA -0.763 52.396 53.050 0.181 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 1.471 121.472 119.950 0.086 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 0.133 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 -1.106 119.380 120.400 0.144 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.309 176.104 176.300 0.189 0.000 1.159 286 D CA -0.042 53.990 54.000 0.053 0.000 0.828 286 D CB 0.900 41.714 40.800 0.023 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.321 115.084 114.554 0.349 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.830 174.025 174.700 0.258 0.000 1.229 287 T CA -0.575 61.676 62.100 0.251 0.000 1.044 287 T CB 1.946 70.878 68.868 0.106 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.180 122.812 120.570 0.102 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.066 175.939 176.117 -0.187 0.000 1.014 288 I CA -0.882 60.333 61.300 -0.142 0.000 1.093 288 I CB 2.019 39.957 38.000 -0.104 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.556 126.909 120.500 -0.245 0.000 2.476 289 R HA 0.614 4.954 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 -0.739 55.266 56.100 -0.159 0.000 0.867 289 R CB 1.355 31.583 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 2.305 290 L HA 0.440 4.780 4.340 0.000 0.000 0.284 290 L C -0.403 176.628 176.870 0.268 0.000 1.013 290 L CA -0.198 54.717 54.840 0.126 0.000 0.819 290 L CB 1.985 44.155 42.059 0.185 0.000 1.227 290 L HN 0.508 nan 8.230 nan 0.000 0.417 291 S N 3.646 119.490 115.700 0.241 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.762 174.041 174.600 0.339 0.000 1.091 291 S CA -0.555 57.750 58.200 0.175 0.000 1.057 291 S CB 1.144 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 -0.130 119.893 119.950 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.060 174.865 175.800 0.208 0.000 1.129 292 F CA -1.210 56.881 58.000 0.153 0.000 0.948 292 F CB 1.155 40.255 39.000 0.167 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.458 121.420 119.800 0.270 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.938 174.225 176.000 0.272 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.353 32.110 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.533 122.886 121.223 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 -0.143 54.821 54.840 0.206 0.000 0.819 294 L CB 1.343 43.587 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.367 124.988 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.412 175.861 176.300 -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 33.759 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 0.205 4.545 4.340 0.000 0.000 0.292 296 R C -2.395 173.859 176.300 -0.076 0.000 0.998 296 R CA -0.907 55.112 56.100 -0.134 0.000 1.056 296 R CB 0.151 30.374 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 -2.034 175.271 177.300 0.008 0.000 1.199 297 P CA -0.896 62.199 63.100 -0.007 0.000 0.763 297 P CB 0.644 32.362 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.170 177.145 177.300 0.026 0.000 1.150 298 P CA 1.380 64.489 63.100 0.015 0.000 0.800 298 P CB 0.508 32.216 31.700 0.012 0.000 0.787 299 N N 0.297 119.016 118.700 0.031 0.000 2.346 299 N HA 0.401 5.141 4.740 0.000 0.000 0.289 299 N C -0.525 175.013 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.035 0.000 0.864 299 N CB 1.902 40.406 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.957 120.588 119.600 0.053 0.000 2.327 300 M HA 0.258 4.738 4.480 0.000 0.000 0.298 300 M C 0.347 176.673 176.300 0.042 0.000 1.065 300 M CA -0.821 54.517 55.300 0.064 0.000 0.916 300 M CB 2.235 34.896 32.600 0.100 0.000 1.630 300 M HN 0.438 nan 8.290 nan 0.000 0.442 301 T N -0.722 113.851 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.112 172.591 174.700 0.006 0.000 1.036 301 T CA -1.192 60.917 62.100 0.014 0.000 1.044 301 T CB 0.282 69.153 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.138 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.815 64.908 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 -0.933 121.858 122.820 -0.048 0.000 1.940 303 A HA -0.179 4.141 4.320 0.000 0.000 0.219 303 A C 2.320 179.824 177.584 -0.133 0.000 1.176 303 A CA 2.007 53.993 52.037 -0.086 0.000 0.631 303 A CB -1.659 17.297 19.000 -0.074 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.473 119.389 119.914 -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 1.620 63.867 62.300 -0.088 0.000 1.029 304 V CB -1.245 30.605 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.375 123.189 122.820 -0.009 0.000 1.948 305 A HA -0.213 4.107 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 2.250 54.309 52.037 0.035 0.000 0.636 305 A CB -0.795 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 -0.625 122.135 122.820 -0.100 0.000 2.070 306 A HA 0.056 4.376 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 1.375 53.343 52.037 -0.114 0.000 0.656 306 A CB -0.492 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 -2.402 118.538 121.223 -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 -0.102 41.102 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.483 121.471 119.950 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 -2.259 55.792 58.000 0.084 0.000 1.220 308 F CB 0.204 39.222 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.188 63.075 63.100 0.272 0.000 0.795 309 P CB 1.310 33.161 31.700 0.252 0.000 1.038 310 N N -0.817 118.023 118.700 0.233 0.000 2.457 310 N HA 0.122 4.862 4.740 0.000 0.000 0.180 310 N C 0.473 176.138 175.510 0.258 0.000 1.050 310 N CA 0.366 53.547 53.050 0.220 0.000 0.906 310 N CB 0.044 38.612 38.487 0.135 0.000 0.968 310 N HN 0.490 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 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.701 176.780 177.584 -0.172 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 1.266 120.724 119.800 -0.569 0.000 2.524 312 Q HA 0.287 4.627 4.340 0.000 0.000 0.246 312 Q C -1.863 173.973 176.000 -0.273 0.000 1.063 312 Q CA -1.141 54.189 55.803 -0.789 0.000 0.945 312 Q CB -0.020 28.313 28.738 -0.674 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.040 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.003 0.000 1.216 313 P CA 0.346 63.375 63.100 -0.120 0.000 0.771 313 P CB 0.325 32.031 31.700 0.011 0.000 0.864 314 F N 1.515 121.588 119.950 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 40.286 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.469 121.797 120.200 0.212 0.000 2.431 315 E HA 0.048 4.398 4.350 0.000 0.000 0.200 315 E C -0.111 176.026 176.600 -0.772 0.000 0.995 315 E CA 0.275 56.572 56.400 -0.170 0.000 0.915 315 E CB 0.478 30.070 29.700 -0.179 0.000 0.930 315 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 -0.848 174.355 175.328 -0.207 0.000 1.019 316 H CA -0.435 55.381 56.048 -0.388 0.000 1.213 316 H CB 0.766 30.364 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.228 120.229 119.070 -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 -0.830 55.153 56.048 -0.109 0.000 1.257 317 H CB 0.871 30.312 29.762 -0.534 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.912 126.929 122.820 0.330 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 0.295 52.472 52.037 0.232 0.000 0.757 318 A CB -0.085 18.923 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.017 116.712 114.554 0.235 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.389 174.415 174.700 0.172 0.000 1.031 319 T CA -0.174 62.081 62.100 0.259 0.000 0.993 319 T CB 1.440 70.488 68.868 0.300 0.000 1.045 319 T HN 1.356 nan 8.240 nan 0.000 0.454 320 V N 0.039 120.048 119.914 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 -0.596 61.790 62.300 0.143 0.000 0.937 320 V CB 1.600 33.591 31.823 0.280 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.944 110.682 108.800 -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 -1.899 172.770 174.900 -0.385 0.000 1.420 321 G CA -0.920 44.000 45.100 -0.299 0.000 0.796 321 G HN 0.900 nan 8.290 nan 0.000 0.485 322 L N -0.517 120.476 121.223 -0.385 0.000 2.424 322 L HA 0.703 5.043 4.340 0.000 0.000 0.258 322 L C -0.670 176.134 176.870 -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 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.693 117.223 114.554 -0.039 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.134 173.603 174.700 0.060 0.000 0.993 323 T CA -0.343 61.764 62.100 0.012 0.000 0.975 323 T CB 1.777 70.646 68.868 0.002 0.000 0.981 323 T HN 0.386 nan 8.240 nan 0.000 0.439 324 L N 3.922 125.200 121.223 0.092 0.000 2.381 324 L HA 0.705 5.045 4.340 0.000 0.000 0.274 324 L C -1.024 175.951 176.870 0.175 0.000 0.988 324 L CA -0.670 54.253 54.840 0.138 0.000 0.824 324 L CB 1.156 43.305 42.059 0.151 0.000 1.263 324 L HN 0.529 nan 8.230 nan 0.000 0.410 325 R N 5.949 126.549 120.500 0.168 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.148 175.254 176.300 0.171 0.000 0.968 325 R CA -0.754 55.451 56.100 0.175 0.000 0.872 325 R CB 2.271 32.646 30.300 0.124 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.795 124.481 120.570 0.193 0.000 2.294 326 I HA 0.020 4.190 4.170 0.000 0.000 0.295 326 I C 1.233 177.418 176.117 0.113 0.000 1.098 326 I CA -0.140 61.258 61.300 0.163 0.000 1.277 326 I CB 0.872 38.978 38.000 0.177 0.000 1.434 326 I HN 0.526 nan 8.210 nan 0.000 0.498 327 E N 3.736 124.006 120.200 0.117 0.000 2.047 327 E HA -0.064 4.286 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 0.858 57.344 56.400 0.142 0.000 0.799 327 E CB 0.076 29.866 29.700 0.150 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.200 114.598 115.700 0.164 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.800 173.890 174.600 0.149 0.000 1.149 328 S CA -0.391 57.919 58.200 0.184 0.000 0.837 328 S CB 2.637 65.944 63.200 0.178 0.000 1.124 328 S HN 0.276 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 0.789 19.831 19.000 0.070 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.262 119.735 119.914 0.138 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 0.096 0.000 1.045 330 V CA -0.467 61.956 62.300 0.205 0.000 0.905 330 V CB 1.362 33.278 31.823 0.154 0.000 0.997 330 V HN 1.256 nan 8.190 nan 0.000 0.436 331 C N 2.913 122.311 119.300 0.163 0.000 2.626 331 C HA 0.455 4.915 4.460 0.000 0.000 0.310 331 C C 1.366 176.492 174.990 0.228 0.000 1.191 331 C CA -0.356 58.681 59.018 0.031 0.000 1.517 331 C CB 1.722 29.319 27.740 -0.239 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.174 121.456 120.200 0.136 0.000 2.358 332 E HA 0.042 4.392 4.350 0.000 0.000 0.195 332 E C 0.307 177.029 176.600 0.204 0.000 1.010 332 E CA 0.590 57.109 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 0.156 115.888 115.700 0.054 0.000 2.549 333 S HA 0.283 4.753 4.470 0.000 0.000 0.297 333 S C -0.372 174.139 174.600 -0.148 0.000 1.115 333 S CA -0.928 57.247 58.200 -0.041 0.000 1.059 333 S CB 1.940 65.126 63.200 -0.023 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.894 121.671 119.914 -0.228 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.402 175.806 176.094 0.190 0.000 1.065 334 V CA -0.024 62.207 62.300 -0.116 0.000 1.116 334 V CB -0.432 31.366 31.823 -0.041 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.462 123.906 121.223 0.368 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.167 177.189 176.870 0.254 0.000 1.026 335 L CA -0.743 54.248 54.840 0.251 0.000 0.842 335 L CB 2.083 44.061 42.059 -0.134 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.615 123.199 122.820 -0.393 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 0.472 18.679 19.000 -1.322 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.017 119.330 120.400 -0.087 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.164 176.424 176.300 -0.067 0.000 1.234 337 D CA 0.160 54.163 54.000 0.006 0.000 0.989 337 D CB 0.970 41.927 40.800 0.261 0.000 1.442 337 D HN 0.483 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 0.292 4.612 4.320 0.000 0.000 0.209 338 A C 1.257 178.843 177.584 0.003 0.000 1.187 338 A CA 0.714 52.709 52.037 -0.071 0.000 0.823 338 A CB -0.338 18.565 19.000 -0.162 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.838 114.881 115.700 0.032 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.444 175.023 174.600 -0.036 0.000 1.083 339 S CA -0.327 57.896 58.200 0.038 0.000 0.873 339 S CB 0.215 63.477 63.200 0.103 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.957 122.114 120.200 -0.072 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.442 176.925 176.600 -0.196 0.000 1.036 340 E CA 0.179 56.492 56.400 -0.145 0.000 0.876 340 E CB 0.772 30.367 29.700 -0.175 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.140 114.281 114.554 -0.222 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.399 175.906 174.700 -0.321 0.000 1.074 341 T CA -0.125 61.840 62.100 -0.225 0.000 0.988 341 T CB 0.053 68.823 68.868 -0.164 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.202 120.506 119.600 -0.494 0.000 2.082 342 M HA 0.047 4.527 4.480 0.000 0.000 0.258 342 M C 1.968 177.817 176.300 -0.751 0.000 1.071 342 M CA 1.467 56.311 55.300 -0.760 0.000 1.103 342 M CB -1.017 30.790 32.600 -1.323 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.024 120.781 121.223 -0.777 0.000 2.012 343 L HA -0.151 4.189 4.340 0.000 0.000 0.210 343 L C 2.337 179.113 176.870 -0.157 0.000 1.073 343 L CA 2.328 57.000 54.840 -0.281 0.000 0.748 343 L CB -1.146 40.803 42.059 -0.183 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.583 122.125 122.820 -0.187 0.000 1.933 344 A HA -0.216 4.104 4.320 0.000 0.000 0.218 344 A C 2.124 179.650 177.584 -0.096 0.000 1.175 344 A CA 1.840 53.806 52.037 -0.118 0.000 0.628 344 A CB -0.786 18.144 19.000 -0.117 0.000 0.814 344 A HN 0.650 nan 8.150 nan 0.000 0.444 345 N N 0.167 118.790 118.700 -0.129 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.308 175.510 -0.037 0.000 1.036 345 N CA 1.727 54.724 53.050 -0.088 0.000 0.846 345 N CB -0.520 37.897 38.487 -0.117 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.393 121.290 119.914 -0.029 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.278 178.391 176.094 0.032 0.000 1.049 346 V CA 1.838 64.161 62.300 0.038 0.000 1.024 346 V CB -1.024 30.860 31.823 0.102 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.352 114.207 114.554 0.009 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.130 176.837 174.700 0.011 0.000 1.039 347 T CA 1.827 63.934 62.100 0.011 0.000 1.142 347 T CB -0.259 68.612 68.868 0.004 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.767 116.464 115.700 -0.005 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.333 176.933 174.600 0.000 0.000 1.029 348 S CA 0.676 58.867 58.200 -0.015 0.000 0.988 348 S CB -0.430 62.752 63.200 -0.031 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.024 121.964 119.914 0.044 0.000 2.343 349 V HA -0.167 3.953 4.120 0.000 0.000 0.247 349 V C 2.430 178.628 176.094 0.173 0.000 1.051 349 V CA 1.642 64.020 62.300 0.130 0.000 1.036 349 V CB -0.597 31.322 31.823 0.160 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.420 120.155 120.500 0.124 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.429 178.783 176.300 0.090 0.000 1.131 350 R CA 1.684 57.861 56.100 0.128 0.000 0.960 350 R CB -0.322 30.041 30.300 0.105 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.179 120.002 119.800 0.038 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 -0.047 0.000 0.975 351 Q CA 1.371 57.176 55.803 0.004 0.000 0.836 351 Q CB -0.033 28.698 28.738 -0.011 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.144 120.269 120.200 -0.126 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.657 177.011 176.600 -0.410 0.000 0.994 352 E CA 1.013 57.225 56.400 -0.314 0.000 0.801 352 E CB 0.053 29.460 29.700 -0.489 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.533 119.781 120.300 0.023 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 0.029 0.000 1.186 353 Y CA 0.006 58.122 58.100 0.027 0.000 1.266 353 Y CB 0.474 38.952 38.460 0.031 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 0.100 0.000 2.640 354 A HA -0.230 4.090 4.320 0.000 0.000 0.300 354 A C 0.115 177.759 177.584 0.100 0.000 1.499 354 A CA 0.208 52.294 52.037 0.081 0.000 0.759 354 A CB -2.320 16.719 19.000 0.066 0.000 1.048 354 A HN 0.321 nan 8.150 nan 0.000 0.450 355 I N 0.542 121.183 120.570 0.118 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.340 174.831 176.117 0.089 0.000 1.140 355 I CA -1.573 59.793 61.300 0.110 0.000 1.420 355 I CB -0.319 37.757 38.000 0.126 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 0.075 0.000 1.215 356 P CA -0.417 62.723 63.100 0.066 0.000 0.780 356 P CB 0.468 32.201 31.700 0.055 0.000 0.898 357 V N 1.901 121.857 119.914 0.070 0.000 2.673 357 V HA 0.281 4.401 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.071 0.000 1.046 357 V CA 0.908 63.255 62.300 0.079 0.000 1.126 357 V CB 0.105 31.969 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.560 113.410 108.800 0.082 0.000 2.795 358 G HA2 0.554 4.514 3.960 0.000 0.000 0.267 358 G HA3 0.554 4.514 3.960 0.000 0.000 0.267 358 G C -1.579 173.336 174.900 0.024 0.000 1.362 358 G CA -0.566 44.565 45.100 0.051 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 1.238 178.499 177.300 -0.065 0.000 1.190 359 P CA 0.346 63.429 63.100 -0.027 0.000 0.781 359 P CB 0.577 32.258 31.700 -0.032 0.000 0.931 360 V N -0.962 118.872 119.914 -0.134 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.294 177.274 176.094 -0.190 0.000 1.081 360 V CA 0.635 62.778 62.300 -0.261 0.000 1.107 360 V CB -0.799 30.697 31.823 -0.545 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.387 122.360 119.950 0.039 0.000 2.389 361 F HA 0.380 4.907 4.527 0.000 0.000 0.337 361 F C -1.679 174.141 175.800 0.035 0.000 1.112 361 F CA -2.348 55.677 58.000 0.042 0.000 1.192 361 F CB 0.300 39.337 39.000 0.062 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.681 177.300 0.126 0.000 1.230 362 P CA -1.400 61.780 63.100 0.133 0.000 0.788 362 P CB -0.082 31.671 31.700 0.087 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 0.073 0.000 1.182 363 P CA 1.490 64.637 63.100 0.079 0.000 0.761 363 P CB -0.304 31.431 31.700 0.058 0.000 0.795 364 G N 3.827 112.670 108.800 0.072 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 0.617 175.552 174.900 0.058 0.000 0.986 364 G CA 0.131 45.266 45.100 0.059 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.788 118.849 119.600 0.063 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 0.082 0.000 0.487 365 M CA 0.884 56.199 55.300 0.025 0.000 0.553 365 M CB -2.556 30.030 32.600 -0.024 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.061 119.811 118.700 0.083 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.102 176.682 175.510 0.117 0.000 1.310 366 N CA 0.499 53.607 53.050 0.097 0.000 0.877 366 N CB 0.225 38.749 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 -0.201 4.459 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 1.271 58.604 57.345 -0.021 0.000 1.284 367 W CB -0.276 29.179 29.460 -0.008 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.210 115.760 114.554 -0.007 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.077 175.683 174.700 -0.156 0.000 1.035 368 T CA 2.175 64.231 62.100 -0.073 0.000 1.151 368 T CB -0.593 68.333 68.868 0.098 0.000 0.862 368 T HN 0.073 nan 8.240 nan 0.000 0.438 369 D N 0.735 121.082 120.400 -0.090 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.098 178.306 176.300 -0.153 0.000 0.987 369 D CA 0.553 54.508 54.000 -0.075 0.000 0.829 369 D CB -0.501 40.292 40.800 -0.012 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.095 121.162 121.223 -0.260 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.266 178.791 176.870 -0.574 0.000 1.071 370 L CA 0.868 55.493 54.840 -0.357 0.000 0.745 370 L CB -0.108 41.694 42.059 -0.428 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 -0.953 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.204 178.134 176.117 -0.312 0.000 1.160 371 I CA 1.527 62.332 61.300 -0.825 0.000 1.445 371 I CB -0.233 37.167 38.000 -1.000 0.000 1.086 371 I HN 0.190 nan 8.210 nan 0.000 0.433 372 T N 1.258 115.678 114.554 -0.223 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.908 175.588 174.700 -0.033 0.000 1.040 372 T CA 1.189 63.242 62.100 -0.079 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 0.846 119.526 118.700 -0.033 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.339 174.216 175.510 0.075 0.000 1.706 373 N CA -0.152 52.907 53.050 0.016 0.000 0.904 373 N CB 0.316 38.808 38.487 0.009 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.221 122.463 120.300 -0.097 0.000 2.623 374 Y HA -0.013 4.537 4.550 0.000 0.000 0.341 374 Y C 0.912 176.773 175.900 -0.065 0.000 1.292 374 Y CA -0.643 57.398 58.100 -0.098 0.000 1.840 374 Y CB -0.010 38.374 38.460 -0.126 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.704 118.435 115.700 0.052 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.828 172.686 174.600 -0.143 0.000 1.342 375 S CA -1.199 56.970 58.200 -0.053 0.000 1.005 375 S CB 1.243 64.427 63.200 -0.027 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 1.846 179.070 177.300 -0.126 0.000 1.153 376 P CA 1.385 64.389 63.100 -0.160 0.000 0.853 376 P CB -0.120 31.510 31.700 -0.117 0.000 0.788 377 S N -0.794 114.849 115.700 -0.094 0.000 2.356 377 S HA -0.179 4.291 4.470 0.000 0.000 0.223 377 S C 1.994 176.539 174.600 -0.093 0.000 1.032 377 S CA 1.115 59.261 58.200 -0.092 0.000 1.005 377 S CB -0.542 62.601 63.200 -0.095 0.000 0.867 377 S HN -0.006 nan 8.310 nan 0.000 0.449 378 R N 0.758 121.230 120.500 -0.046 0.000 2.096 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.884 176.300 0.222 0.000 1.127 378 R CA 1.537 57.685 56.100 0.081 0.000 0.968 378 R CB -0.653 29.796 30.300 0.249 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.015 121.235 120.200 0.033 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 0.001 0.000 0.985 379 E CA 1.340 57.708 56.400 -0.053 0.000 0.801 379 E CB 0.118 29.519 29.700 -0.498 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.449 120.830 120.400 -0.032 0.000 2.117 380 D HA -0.138 4.502 4.640 0.000 0.000 0.197 380 D C 1.708 178.055 176.300 0.078 0.000 0.987 380 D CA 0.725 54.722 54.000 -0.004 0.000 0.829 380 D CB -0.400 40.377 40.800 -0.037 0.000 0.961 380 D HN 0.216 nan 8.370 nan 0.000 0.460 381 N N 0.611 119.354 118.700 0.072 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.029 177.757 175.510 0.364 0.000 1.024 381 N CA 0.301 53.436 53.050 0.142 0.000 0.852 381 N CB -0.183 38.215 38.487 -0.148 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.493 122.949 121.223 0.389 0.000 2.046 382 L HA -0.210 4.130 4.340 0.000 0.000 0.208 382 L C 2.595 179.421 176.870 -0.074 0.000 1.077 382 L CA 1.443 56.339 54.840 0.094 0.000 0.747 382 L CB -0.383 41.641 42.059 -0.058 0.000 0.896 382 L HN 0.296 nan 8.230 nan 0.000 0.432 383 Q N -0.189 119.650 119.800 0.065 0.000 2.079 383 Q HA -0.269 4.072 4.340 0.000 0.000 0.200 383 Q C 2.313 178.539 176.000 0.378 0.000 0.974 383 Q CA 1.545 57.462 55.803 0.190 0.000 0.840 383 Q CB -0.023 28.811 28.738 0.160 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.311 120.500 0.371 0.000 2.073 384 R HA -0.123 4.217 4.340 0.000 0.000 0.234 384 R C 2.138 178.632 176.300 0.323 0.000 1.134 384 R CA 1.498 57.857 56.100 0.431 0.000 0.952 384 R CB -0.300 30.212 30.300 0.353 0.000 0.850 384 R HN 0.228 nan 8.270 nan 0.000 0.433 385 V N 0.416 120.519 119.914 0.316 0.000 2.427 385 V HA -0.183 3.937 4.120 0.000 0.000 0.248 385 V C 1.956 178.290 176.094 0.399 0.000 1.051 385 V CA 1.669 64.155 62.300 0.310 0.000 1.048 385 V CB -0.364 31.658 31.823 0.332 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.175 119.879 119.950 0.174 0.000 2.163 386 F HA -0.171 4.356 4.527 0.000 0.000 0.297 386 F C 2.535 178.400 175.800 0.108 0.000 1.094 386 F CA 1.379 59.455 58.000 0.127 0.000 1.290 386 F CB -0.301 38.837 39.000 0.230 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.201 114.631 114.554 0.463 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.026 176.811 174.700 0.142 0.000 1.039 387 T CA 1.150 63.468 62.100 0.364 0.000 1.142 387 T CB -0.508 68.618 68.868 0.430 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.648 121.634 119.914 0.120 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.888 178.991 176.094 0.014 0.000 1.047 388 V CA 1.573 63.900 62.300 0.045 0.000 1.035 388 V CB -1.181 30.669 31.823 0.044 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.319 122.511 122.820 0.017 0.000 1.933 389 A HA -0.207 4.113 4.320 0.000 0.000 0.218 389 A C 2.462 179.978 177.584 -0.113 0.000 1.175 389 A CA 2.277 54.281 52.037 -0.055 0.000 0.628 389 A CB -0.628 18.314 19.000 -0.097 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.393 115.214 115.700 -0.156 0.000 2.406 390 S HA -0.020 4.450 4.470 0.000 0.000 0.228 390 S C 1.731 176.294 174.600 -0.062 0.000 1.020 390 S CA 1.185 59.264 58.200 -0.202 0.000 0.965 390 S CB -0.392 62.577 63.200 -0.385 0.000 0.798 390 S HN 0.552 nan 8.310 nan 0.000 0.488 391 I N 1.162 121.731 120.570 -0.002 0.000 2.286 391 I HA -0.131 4.039 4.170 0.000 0.000 0.245 391 I C 2.691 178.803 176.117 -0.008 0.000 1.104 391 I CA 0.988 62.317 61.300 0.047 0.000 1.397 391 I CB -0.233 37.806 38.000 0.064 0.000 1.072 391 I HN 0.196 nan 8.210 nan 0.000 0.417 392 R N 0.876 121.356 120.500 -0.033 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.153 178.425 176.300 -0.047 0.000 1.131 392 R CA 1.783 57.855 56.100 -0.046 0.000 0.960 392 R CB -0.123 30.148 30.300 -0.049 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S N 0.471 116.136 115.700 -0.059 0.000 2.595 393 S HA -0.060 4.410 4.470 0.000 0.000 0.235 393 S C 1.506 176.079 174.600 -0.046 0.000 0.974 393 S CA 0.852 59.014 58.200 -0.062 0.000 0.942 393 S CB -0.037 63.107 63.200 -0.093 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 -0.034 0.000 2.447 394 M HA 0.150 4.630 4.480 0.000 0.000 0.264 394 M C 1.347 177.631 176.300 -0.026 0.000 1.095 394 M CA 1.093 56.378 55.300 -0.024 0.000 1.125 394 M CB 0.018 32.608 32.600 -0.016 0.000 1.389 394 M HN 0.287 nan 8.290 nan 0.000 0.459 395 L N -2.111 119.095 121.223 -0.028 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.024 176.882 176.870 -0.021 0.000 1.048 395 L CA -0.148 54.678 54.840 -0.023 0.000 0.887 395 L CB 0.972 43.018 42.059 -0.022 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.360 121.258 119.914 -0.026 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.361 175.716 176.094 -0.028 0.000 1.018 396 V CA -0.655 61.632 62.300 -0.022 0.000 0.842 396 V CB 1.752 33.562 31.823 -0.021 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.385 120.400 -0.025 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.267 56.287 -0.032 0.000 0.838 397 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543