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_M 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 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.370 32.600 -0.384 0.000 1.302 2 D N 1.639 121.940 120.400 -0.166 0.000 2.218 2 D HA -0.177 4.463 4.640 0.000 0.000 0.194 2 D C 1.643 177.985 176.300 0.070 0.000 1.007 2 D CA 2.321 56.286 54.000 -0.058 0.000 0.879 2 D CB -1.359 39.458 40.800 0.028 0.000 0.918 2 D HN 0.376 nan 8.370 nan 0.000 0.449 3 V N 0.647 120.592 119.914 0.052 0.000 2.220 3 V HA -0.344 3.776 4.120 0.000 0.000 0.250 3 V C 2.522 178.664 176.094 0.080 0.000 1.053 3 V CA 2.035 64.385 62.300 0.085 0.000 1.019 3 V CB -1.127 30.731 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 2.239 179.141 176.870 0.053 0.000 1.095 4 L CA 2.912 57.757 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 0.537 120.808 120.300 -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 2.402 60.490 58.100 -0.018 0.000 1.075 5 Y CB -1.253 37.188 38.460 -0.033 0.000 0.907 5 Y HN 0.409 nan 8.280 nan 0.000 0.499 6 S N 0.764 116.440 115.700 -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 2.276 60.475 58.200 -0.002 0.000 1.186 6 S CB -1.157 62.167 63.200 0.207 0.000 1.084 6 S HN 0.567 nan 8.310 nan 0.000 0.434 7 L N 0.905 122.141 121.223 0.022 0.000 2.149 7 L HA -0.310 4.030 4.340 0.000 0.000 0.223 7 L C 2.451 179.335 176.870 0.023 0.000 1.089 7 L CA 1.642 56.511 54.840 0.049 0.000 0.800 7 L CB -0.974 41.125 42.059 0.067 0.000 0.897 7 L HN 0.298 nan 8.230 nan 0.000 0.443 8 S N -0.629 115.032 115.700 -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 0.904 59.056 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 0.201 nan 8.310 nan 0.000 0.470 9 K N 1.536 121.797 120.400 -0.231 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.825 178.485 176.600 0.099 0.000 1.044 9 K CA 1.709 57.915 56.287 -0.136 0.000 0.932 9 K CB -0.876 31.418 32.500 -0.344 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.723 115.355 114.554 0.130 0.000 2.639 10 T HA -0.072 4.278 4.350 0.000 0.000 0.261 10 T C 1.676 176.403 174.700 0.046 0.000 1.053 10 T CA 1.624 63.792 62.100 0.114 0.000 1.158 10 T CB -0.229 68.683 68.868 0.074 0.000 0.863 10 T HN 0.142 nan 8.240 nan 0.000 0.413 11 L N 0.866 122.108 121.223 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 -0.609 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 0.755 121.143 120.400 -0.020 0.000 1.969 12 K HA -0.245 4.075 4.320 0.000 0.000 0.216 12 K C 1.573 178.159 176.600 -0.023 0.000 1.048 12 K CA 2.301 58.573 56.287 -0.024 0.000 0.948 12 K CB -0.231 32.255 32.500 -0.024 0.000 0.726 12 K HN 0.116 nan 8.250 nan 0.000 0.442 13 D N -0.106 120.295 120.400 0.001 0.000 2.393 13 D HA -0.126 4.514 4.640 0.000 0.000 0.220 13 D C 1.119 177.400 176.300 -0.032 0.000 0.974 13 D CA 0.968 54.975 54.000 0.012 0.000 0.931 13 D CB 0.138 40.990 40.800 0.087 0.000 0.889 13 D HN 0.415 nan 8.370 nan 0.000 0.512 14 A N -0.097 122.681 122.820 -0.071 0.000 1.941 14 A HA 0.076 4.396 4.320 0.000 0.000 0.214 14 A C 2.001 179.504 177.584 -0.135 0.000 1.368 14 A CA 0.358 52.300 52.037 -0.158 0.000 0.651 14 A CB -0.298 18.547 19.000 -0.258 0.000 1.064 14 A HN 0.074 nan 8.150 nan 0.000 0.492 15 R N -0.224 120.213 120.500 -0.106 0.000 2.355 15 R HA -0.131 4.209 4.340 0.000 0.000 0.219 15 R C 0.512 176.779 176.300 -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 -0.052 0.000 0.852 15 R HN 0.528 nan 8.270 nan 0.000 0.475 16 D N -0.471 119.899 120.400 -0.051 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.163 177.444 176.300 -0.033 0.000 1.024 16 D CA 0.735 54.714 54.000 -0.034 0.000 0.958 16 D CB 0.009 40.794 40.800 -0.025 0.000 1.113 16 D HN 0.093 nan 8.370 nan 0.000 0.471 17 K N 0.410 120.787 120.400 -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 -0.033 0.000 1.038 17 K CA 0.300 56.567 56.287 -0.034 0.000 0.986 17 K CB 0.418 32.897 32.500 -0.034 0.000 0.782 17 K HN 0.154 nan 8.250 nan 0.000 0.485 18 I N 2.512 123.052 120.570 -0.049 0.000 2.276 18 I HA 0.076 4.246 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 60.560 61.300 -0.034 0.000 1.229 18 I CB 0.522 38.465 38.000 -0.096 0.000 1.452 18 I HN -0.243 nan 8.210 nan 0.000 0.497 19 V N 1.141 121.063 119.914 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 61.205 62.300 0.016 0.000 1.007 19 V CB 1.893 33.719 31.823 0.004 0.000 1.045 19 V HN 0.640 nan 8.190 nan 0.000 0.432 20 E N 1.239 121.460 120.200 0.035 0.000 2.351 20 E HA 0.329 4.679 4.350 0.000 0.000 0.241 20 E C 1.055 177.674 176.600 0.031 0.000 1.243 20 E CA 1.193 57.618 56.400 0.041 0.000 0.963 20 E CB -0.614 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 3.173 111.995 108.800 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 0.314 175.227 174.900 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 1.200 115.770 114.554 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 69.706 68.868 0.013 0.000 0.954 22 T HN 0.586 nan 8.240 nan 0.000 0.506 23 L N 5.931 127.167 121.223 0.021 0.000 2.490 23 L HA 0.155 4.495 4.340 0.000 0.000 0.274 23 L C 1.184 178.085 176.870 0.051 0.000 1.201 23 L CA -0.442 54.420 54.840 0.037 0.000 0.869 23 L CB 0.350 42.423 42.059 0.023 0.000 1.123 23 L HN 0.938 nan 8.230 nan 0.000 0.484 24 Y N 3.127 123.401 120.300 -0.044 0.000 2.002 24 Y HA -0.405 4.145 4.550 0.000 0.000 0.268 24 Y C 2.642 178.527 175.900 -0.025 0.000 1.177 24 Y CA 2.330 60.401 58.100 -0.049 0.000 1.111 24 Y CB -0.582 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 -0.114 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 59.593 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 0.102 4.842 4.740 0.000 0.000 0.188 26 N C 1.134 176.568 175.510 -0.127 0.000 1.122 26 N CA 1.058 54.048 53.050 -0.099 0.000 0.866 26 N CB 0.959 39.413 38.487 -0.055 0.000 0.970 26 N HN 0.705 nan 8.380 nan 0.000 0.462 27 V N -3.549 116.226 119.914 -0.231 0.000 3.432 27 V HA 0.174 4.294 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 0.346 62.514 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 1.352 116.771 115.700 -0.470 0.000 2.359 28 S HA -0.315 4.155 4.470 0.000 0.000 0.223 28 S C 1.540 176.039 174.600 -0.169 0.000 1.039 28 S CA 2.174 60.115 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 1.216 121.548 120.400 -0.113 0.000 2.182 29 D HA -0.033 4.607 4.640 0.000 0.000 0.201 29 D C 1.883 178.156 176.300 -0.044 0.000 0.986 29 D CA 1.047 55.019 54.000 -0.047 0.000 0.847 29 D CB -0.317 40.474 40.800 -0.015 0.000 0.942 29 D HN 0.368 nan 8.370 nan 0.000 0.467 30 L N 0.972 122.156 121.223 -0.064 0.000 2.022 30 L HA -0.100 4.240 4.340 0.000 0.000 0.204 30 L C 2.125 178.967 176.870 -0.047 0.000 1.076 30 L CA 1.018 55.822 54.840 -0.060 0.000 0.749 30 L CB -0.675 41.349 42.059 -0.058 0.000 0.903 30 L HN -0.148 nan 8.230 nan 0.000 0.439 31 I N 0.122 120.669 120.570 -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 1.602 62.936 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 0.144 119.973 119.800 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 -0.983 27.757 28.738 0.004 0.000 0.982 32 Q HN 0.618 nan 8.270 nan 0.000 0.417 33 Q N 0.138 119.895 119.800 -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 2.310 58.011 55.803 -0.171 0.000 0.890 33 Q CB -0.882 27.619 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 -0.301 4.226 4.527 0.000 0.000 0.296 34 F C 1.946 177.665 175.800 -0.135 0.000 1.159 34 F CA 2.377 60.269 58.000 -0.181 0.000 1.183 34 F CB -1.012 37.898 39.000 -0.150 0.000 0.959 34 F HN 0.246 nan 8.300 nan 0.000 0.490 35 N N 0.395 119.051 118.700 -0.073 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.851 177.246 175.510 -0.191 0.000 1.033 35 N CA 2.060 55.021 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 -0.122 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 57.813 55.803 -0.115 0.000 0.903 36 Q CB -0.502 28.178 28.738 -0.097 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.673 118.791 119.600 -0.227 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 2.196 57.356 55.300 -0.233 0.000 1.106 37 M CB -0.322 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 0.810 121.189 120.570 -0.319 0.000 2.178 38 I HA -0.444 3.726 4.170 0.000 0.000 0.243 38 I C 2.340 178.409 176.117 -0.079 0.000 1.019 38 I CA 2.076 63.273 61.300 -0.172 0.000 1.294 38 I CB -1.030 36.851 38.000 -0.199 0.000 0.996 38 I HN 0.484 nan 8.210 nan 0.000 0.415 39 I N 0.438 120.947 120.570 -0.102 0.000 2.052 39 I HA -0.329 3.841 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 2.288 63.542 61.300 -0.077 0.000 1.308 39 I CB -0.991 36.963 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 -0.222 4.128 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 1.436 63.385 62.100 -0.251 0.000 1.142 40 T CB -0.143 68.563 68.868 -0.270 0.000 0.851 40 T HN 0.175 nan 8.240 nan 0.000 0.474 41 M N 1.043 120.493 119.600 -0.250 0.000 2.094 41 M HA 0.108 4.588 4.480 0.000 0.000 0.256 41 M C 0.879 177.057 176.300 -0.203 0.000 1.096 41 M CA 0.614 55.719 55.300 -0.326 0.000 1.133 41 M CB -1.502 30.826 32.600 -0.455 0.000 1.284 41 M HN 0.121 nan 8.290 nan 0.000 0.424 42 N N 1.233 119.913 118.700 -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 0.077 0.000 1.256 42 N CA 1.527 54.654 53.050 0.129 0.000 0.793 42 N CB 0.066 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 0.019 174.998 174.900 0.131 0.000 1.302 43 G CA -0.296 44.869 45.100 0.108 0.000 0.832 43 G HN 0.622 nan 8.290 nan 0.000 0.543 44 N N 3.065 121.838 118.700 0.122 0.000 2.518 44 N HA 0.384 5.124 4.740 0.000 0.000 0.266 44 N C -0.042 175.658 175.510 0.317 0.000 1.196 44 N CA 0.875 54.026 53.050 0.168 0.000 0.947 44 N CB 0.704 39.319 38.487 0.214 0.000 1.098 44 N HN 0.829 nan 8.380 nan 0.000 0.450 45 E N 0.950 121.285 120.200 0.225 0.000 2.221 45 E HA 0.583 4.933 4.350 0.000 0.000 0.268 45 E C -1.066 175.692 176.600 0.263 0.000 0.933 45 E CA -0.630 55.989 56.400 0.365 0.000 0.809 45 E CB 1.330 31.159 29.700 0.215 0.000 1.190 45 E HN 0.264 nan 8.360 nan 0.000 0.406 46 F N 0.109 120.245 119.950 0.310 0.000 2.593 46 F HA 0.365 4.892 4.527 0.000 0.000 0.320 46 F C -0.056 175.943 175.800 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 0.990 121.042 119.800 0.420 0.000 2.321 47 Q HA 0.555 4.895 4.340 0.000 0.000 0.270 47 Q C -0.858 175.318 176.000 0.294 0.000 1.032 47 Q CA -0.756 55.211 55.803 0.273 0.000 0.784 47 Q CB 2.675 31.489 28.738 0.127 0.000 1.264 47 Q HN 0.826 nan 8.270 nan 0.000 0.448 48 T N -1.220 113.510 114.554 0.294 0.000 2.916 48 T HA 0.887 5.237 4.350 0.000 0.000 0.292 48 T C 0.453 175.225 174.700 0.120 0.000 1.064 48 T CA 0.070 62.308 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 -0.033 108.798 108.800 0.052 0.000 2.693 49 G HA2 0.328 4.288 3.960 0.000 0.000 0.226 49 G HA3 0.328 4.288 3.960 0.000 0.000 0.226 49 G C 0.549 175.457 174.900 0.014 0.000 1.354 49 G CA 0.451 45.554 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 0.261 4.221 3.960 0.000 0.000 0.176 50 G HA3 0.261 4.221 3.960 0.000 0.000 0.176 50 G C -0.005 174.905 174.900 0.016 0.000 1.042 50 G CA 0.687 45.794 45.100 0.013 0.000 0.732 50 G HN 2.125 nan 8.290 nan 0.000 0.494 51 I N -0.837 119.742 120.570 0.015 0.000 2.842 51 I HA 0.559 4.729 4.170 0.000 0.000 0.297 51 I C 1.156 177.296 176.117 0.039 0.000 1.380 51 I CA 0.373 61.689 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 1.460 nan 8.210 nan 0.000 0.439 52 G N 5.302 114.132 108.800 0.051 0.000 2.660 52 G HA2 -0.379 3.581 3.960 0.000 0.000 0.338 52 G HA3 -0.379 3.581 3.960 0.000 0.000 0.338 52 G C 0.529 175.475 174.900 0.076 0.000 1.336 52 G CA 0.916 46.057 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 0.119 4.859 4.740 0.000 0.000 0.188 53 N C 0.653 176.253 175.510 0.151 0.000 1.122 53 N CA -0.014 53.118 53.050 0.137 0.000 0.866 53 N CB -0.111 38.478 38.487 0.169 0.000 0.970 53 N HN 0.379 nan 8.380 nan 0.000 0.462 54 L N 2.567 123.832 121.223 0.070 0.000 2.418 54 L HA 0.270 4.610 4.340 0.000 0.000 0.274 54 L C -2.220 174.624 176.870 -0.044 0.000 1.135 54 L CA -1.503 53.281 54.840 -0.093 0.000 0.870 54 L CB 0.253 42.190 42.059 -0.202 0.000 1.154 54 L HN -0.105 nan 8.230 nan 0.000 0.462 55 P HA 0.140 nan 4.420 nan 0.000 0.269 55 P C -0.854 176.438 177.300 -0.014 0.000 1.209 55 P CA 0.250 63.346 63.100 -0.006 0.000 0.776 55 P CB 0.398 32.107 31.700 0.014 0.000 0.876 56 I N 3.318 123.879 120.570 -0.015 0.000 2.307 56 I HA 0.313 4.483 4.170 0.000 0.000 0.287 56 I C 0.722 176.795 176.117 -0.073 0.000 1.054 56 I CA -0.297 60.992 61.300 -0.017 0.000 1.218 56 I CB 0.284 38.277 38.000 -0.012 0.000 1.398 56 I HN 0.124 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 -0.749 175.200 176.300 -0.584 0.000 0.968 57 R CA -0.929 54.941 56.100 -0.384 0.000 0.916 57 R CB 1.447 31.428 30.300 -0.532 0.000 1.124 57 R HN 0.409 nan 8.270 nan 0.000 0.463 58 N N 1.282 119.608 118.700 -0.624 0.000 2.408 58 N HA 0.287 5.027 4.740 0.000 0.000 0.280 58 N C -1.551 173.633 175.510 -0.544 0.000 1.002 58 N CA -0.418 52.374 53.050 -0.429 0.000 0.907 58 N CB 0.853 39.251 38.487 -0.150 0.000 1.161 58 N HN 0.298 nan 8.380 nan 0.000 0.488 59 W N 1.467 122.883 121.300 0.193 0.000 2.520 59 W HA 0.541 5.201 4.660 0.000 0.000 0.323 59 W C 0.302 176.947 176.519 0.210 0.000 1.062 59 W CA -0.704 56.714 57.345 0.122 0.000 1.215 59 W CB 0.941 30.407 29.460 0.011 0.000 1.340 59 W HN 0.254 nan 8.180 nan 0.000 0.516 60 N N 1.514 120.414 118.700 0.335 0.000 2.242 60 N HA 0.478 5.218 4.740 0.000 0.000 0.292 60 N C -2.035 173.599 175.510 0.206 0.000 1.125 60 N CA -0.687 52.576 53.050 0.355 0.000 0.783 60 N CB 1.628 40.250 38.487 0.225 0.000 1.558 60 N HN 0.180 nan 8.380 nan 0.000 0.472 61 F N 1.061 121.140 119.950 0.215 0.000 2.482 61 F HA 0.348 4.875 4.527 0.000 0.000 0.331 61 F C -0.134 175.823 175.800 0.261 0.000 1.115 61 F CA -0.869 57.289 58.000 0.263 0.000 0.955 61 F CB 1.551 40.621 39.000 0.117 0.000 1.136 61 F HN 0.294 nan 8.300 nan 0.000 0.452 62 D N 1.905 122.607 120.400 0.503 0.000 2.934 62 D HA 0.241 4.881 4.640 0.000 0.000 0.249 62 D C -1.264 175.055 176.300 0.032 0.000 1.293 62 D CA -0.137 53.987 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 0.463 120.467 119.950 0.089 0.000 2.546 63 F HA 0.748 5.275 4.527 0.000 0.000 0.320 63 F C 1.157 176.982 175.800 0.042 0.000 1.076 63 F CA -0.956 57.084 58.000 0.067 0.000 0.928 63 F CB 2.302 41.373 39.000 0.118 0.000 1.189 63 F HN 0.180 nan 8.300 nan 0.000 0.465 64 G N 2.273 111.159 108.800 0.144 0.000 2.400 64 G HA2 0.521 4.481 3.960 0.000 0.000 0.301 64 G HA3 0.521 4.481 3.960 0.000 0.000 0.301 64 G C -0.033 174.946 174.900 0.131 0.000 1.154 64 G CA -0.551 44.607 45.100 0.097 0.000 0.852 64 G HN 0.589 nan 8.290 nan 0.000 0.511 65 L N -0.119 121.163 121.223 0.097 0.000 2.348 65 L HA 0.239 4.579 4.340 0.000 0.000 0.200 65 L C 0.517 177.470 176.870 0.138 0.000 1.154 65 L CA -0.211 54.690 54.840 0.102 0.000 0.856 65 L CB 0.112 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 -0.008 121.318 121.223 0.171 0.000 2.313 66 L HA 0.342 4.682 4.340 0.000 0.000 0.283 66 L C 0.705 177.719 176.870 0.239 0.000 1.013 66 L CA -0.460 54.512 54.840 0.220 0.000 0.816 66 L CB 1.423 43.647 42.059 0.274 0.000 1.236 66 L HN 0.659 nan 8.230 nan 0.000 0.419 67 G N 1.595 110.574 108.800 0.298 0.000 2.418 67 G HA2 0.231 4.191 3.960 0.000 0.000 0.276 67 G HA3 0.231 4.191 3.960 0.000 0.000 0.276 67 G C 0.468 175.415 174.900 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 -4.189 110.254 114.554 -0.184 0.000 3.918 68 T HA 0.123 4.473 4.350 0.000 0.000 0.318 68 T C 0.244 174.565 174.700 -0.631 0.000 0.885 68 T CA 0.264 62.062 62.100 -0.502 0.000 0.947 68 T CB -0.761 67.796 68.868 -0.517 0.000 1.170 68 T HN 0.537 nan 8.240 nan 0.000 0.612 69 T N 3.972 118.240 114.554 -0.476 0.000 2.517 69 T HA 0.093 4.443 4.350 0.000 0.000 0.229 69 T C 0.577 175.045 174.700 -0.387 0.000 1.039 69 T CA 0.101 61.984 62.100 -0.362 0.000 1.186 69 T CB -0.223 68.462 68.868 -0.305 0.000 1.016 69 T HN 0.580 nan 8.240 nan 0.000 0.475 70 L N 4.877 125.926 121.223 -0.290 0.000 2.473 70 L HA 0.465 4.805 4.340 0.000 0.000 0.268 70 L C 0.265 177.064 176.870 -0.120 0.000 1.215 70 L CA -0.577 54.129 54.840 -0.222 0.000 0.823 70 L CB -0.046 41.919 42.059 -0.157 0.000 1.099 70 L HN 0.635 nan 8.230 nan 0.000 0.483 71 L N 3.386 124.579 121.223 -0.051 0.000 3.291 71 L HA -0.244 4.096 4.340 0.000 0.000 0.659 71 L C -0.540 176.322 176.870 -0.014 0.000 1.042 71 L CA 1.460 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 1.161 nan 8.230 nan 0.000 0.819 72 N N 1.568 120.277 118.700 0.015 0.000 4.064 72 N HA -0.185 4.555 4.740 0.000 0.000 0.320 72 N C -0.356 175.147 175.510 -0.013 0.000 2.114 72 N CA 1.180 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 0.987 122.215 121.223 0.007 0.000 2.439 73 L HA 0.245 4.585 4.340 0.000 0.000 0.269 73 L C 0.893 177.786 176.870 0.037 0.000 1.179 73 L CA -0.346 54.496 54.840 0.004 0.000 0.828 73 L CB 0.230 42.371 42.059 0.137 0.000 1.106 73 L HN 0.630 nan 8.230 nan 0.000 0.467 74 D N 1.962 122.389 120.400 0.045 0.000 2.175 74 D HA 0.264 4.904 4.640 0.000 0.000 0.248 74 D C 0.752 177.112 176.300 0.099 0.000 1.047 74 D CA -0.177 53.855 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 0.574 nan 8.370 nan 0.000 0.438 75 A N 3.809 126.668 122.820 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 0.071 0.000 1.282 75 A CA 2.748 54.820 52.037 0.059 0.000 0.675 75 A CB -1.448 17.574 19.000 0.036 0.000 0.838 75 A HN 0.828 nan 8.150 nan 0.000 0.469 76 N N -1.806 116.936 118.700 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 2.306 55.397 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 0.565 120.866 120.300 0.002 0.000 2.128 77 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 77 Y C 2.120 178.021 175.900 0.003 0.000 1.154 77 Y CA 1.686 59.789 58.100 0.004 0.000 1.149 77 Y CB -0.661 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 0.411 120.325 119.914 0.001 0.000 2.214 78 V HA -0.323 3.797 4.120 0.000 0.000 0.245 78 V C 2.381 178.408 176.094 -0.110 0.000 1.047 78 V CA 2.269 64.514 62.300 -0.092 0.000 0.998 78 V CB -0.949 30.870 31.823 -0.007 0.000 0.633 78 V HN 0.292 nan 8.190 nan 0.000 0.446 79 E N 0.928 121.101 120.200 -0.045 0.000 2.169 79 E HA -0.268 4.082 4.350 0.000 0.000 0.202 79 E C 2.353 178.930 176.600 -0.040 0.000 1.016 79 E CA 2.364 58.745 56.400 -0.030 0.000 0.817 79 E CB -0.790 28.907 29.700 -0.006 0.000 0.736 79 E HN 0.884 nan 8.360 nan 0.000 0.462 80 T N -1.951 112.566 114.554 -0.063 0.000 3.035 80 T HA 0.189 4.539 4.350 0.000 0.000 0.268 80 T C 1.858 176.513 174.700 -0.075 0.000 1.109 80 T CA 0.986 63.054 62.100 -0.053 0.000 1.119 80 T CB 0.129 68.969 68.868 -0.047 0.000 0.900 80 T HN 0.171 nan 8.240 nan 0.000 0.503 81 A N 1.905 124.629 122.820 -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 0.427 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 2.136 178.454 176.300 0.030 0.000 1.151 82 R CA 1.518 57.598 56.100 -0.034 0.000 0.971 82 R CB -0.373 29.911 30.300 -0.027 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.018 118.709 118.700 0.046 0.000 2.223 83 N HA -0.130 4.610 4.740 0.000 0.000 0.185 83 N C 1.039 176.667 175.510 0.196 0.000 1.016 83 N CA 1.677 54.787 53.050 0.100 0.000 0.863 83 N CB 0.063 38.595 38.487 0.075 0.000 0.983 83 N HN 0.142 nan 8.380 nan 0.000 0.429 84 T N 1.084 115.762 114.554 0.206 0.000 2.942 84 T HA 0.145 4.495 4.350 0.000 0.000 0.265 84 T C 2.056 176.867 174.700 0.186 0.000 1.062 84 T CA 0.320 62.602 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 1.582 122.208 120.570 0.094 0.000 2.142 85 I HA -0.167 4.003 4.170 0.000 0.000 0.240 85 I C 2.255 178.481 176.117 0.183 0.000 1.078 85 I CA 1.180 62.522 61.300 0.070 0.000 1.343 85 I CB -0.441 37.553 38.000 -0.010 0.000 1.046 85 I HN 0.126 nan 8.210 nan 0.000 0.405 86 D N 0.197 120.695 120.400 0.163 0.000 2.239 86 D HA -0.256 4.384 4.640 0.000 0.000 0.202 86 D C 1.866 178.310 176.300 0.241 0.000 0.993 86 D CA 1.508 55.610 54.000 0.170 0.000 0.874 86 D CB -0.225 40.663 40.800 0.146 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.196 120.206 120.300 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 0.783 58.943 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 -0.179 nan 8.280 nan 0.000 0.545 88 F N -1.255 118.639 119.950 -0.093 0.000 2.234 88 F HA -0.114 4.413 4.527 0.000 0.000 0.296 88 F C 2.271 178.032 175.800 -0.065 0.000 1.089 88 F CA 1.135 59.067 58.000 -0.112 0.000 1.343 88 F CB -1.040 37.939 39.000 -0.035 0.000 1.040 88 F HN -0.176 nan 8.300 nan 0.000 0.498 89 V N 0.198 120.194 119.914 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 2.283 64.605 62.300 0.037 0.000 0.993 89 V CB -0.933 30.917 31.823 0.047 0.000 0.633 89 V HN 0.200 nan 8.190 nan 0.000 0.449 90 D N -0.842 119.521 120.400 -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 1.201 55.136 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 0.439 nan 8.370 nan 0.000 0.483 91 F N 0.082 119.581 119.950 -0.752 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 -1.217 0.000 1.185 91 F CB -0.837 37.463 39.000 -1.167 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.102 120.658 119.914 -0.596 0.000 2.277 92 V HA -0.401 3.719 4.120 0.000 0.000 0.253 92 V C 2.168 178.001 176.094 -0.436 0.000 1.067 92 V CA 2.386 64.367 62.300 -0.531 0.000 1.047 92 V CB -1.114 30.591 31.823 -0.196 0.000 0.649 92 V HN 0.441 nan 8.190 nan 0.000 0.447 93 D N 0.422 120.640 120.400 -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 1.893 55.777 54.000 -0.194 0.000 0.839 93 D CB -0.340 40.392 40.800 -0.114 0.000 0.955 93 D HN 0.391 nan 8.370 nan 0.000 0.446 94 N N -0.550 117.964 118.700 -0.310 0.000 2.289 94 N HA -0.116 4.624 4.740 0.000 0.000 0.184 94 N C 1.845 177.164 175.510 -0.317 0.000 1.016 94 N CA 0.724 53.628 53.050 -0.244 0.000 0.872 94 N CB 0.135 38.560 38.487 -0.104 0.000 0.973 94 N HN 0.178 nan 8.380 nan 0.000 0.433 95 V N 0.490 120.077 119.914 -0.545 0.000 2.302 95 V HA -0.194 3.926 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 1.004 63.016 62.300 -0.479 0.000 1.020 95 V CB -0.690 30.703 31.823 -0.717 0.000 0.657 95 V HN 0.317 nan 8.190 nan 0.000 0.453 96 C N 0.352 119.511 119.300 -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 1.915 60.855 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 0.382 119.931 119.600 -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 0.173 120.525 120.400 -0.080 0.000 2.178 98 D HA -0.185 4.455 4.640 0.000 0.000 0.201 98 D C 1.787 178.081 176.300 -0.011 0.000 0.980 98 D CA 1.213 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 -1.113 119.080 120.200 -0.013 0.000 2.474 99 E HA 0.165 4.515 4.350 0.000 0.000 0.195 99 E C 1.282 177.913 176.600 0.053 0.000 1.039 99 E CA 0.123 56.532 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 0.918 177.293 176.300 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 0.728 176.897 176.094 0.125 0.000 1.340 101 V CA -0.385 61.990 62.300 0.125 0.000 1.103 101 V CB -0.061 31.817 31.823 0.092 0.000 0.881 101 V HN 0.182 nan 8.190 nan 0.000 0.451 102 R N 2.761 123.318 120.500 0.095 0.000 2.490 102 R HA 0.564 4.904 4.340 0.000 0.000 0.280 102 R C -0.343 176.000 176.300 0.072 0.000 1.077 102 R CA 0.115 56.258 56.100 0.072 0.000 1.065 102 R CB 0.606 30.935 30.300 0.049 0.000 1.003 102 R HN 0.744 nan 8.270 nan 0.000 0.470 103 E N 0.458 120.675 120.200 0.029 0.000 2.369 103 E HA 0.532 4.882 4.350 0.000 0.000 0.270 103 E C -1.202 175.367 176.600 -0.050 0.000 0.909 103 E CA -1.056 55.318 56.400 -0.043 0.000 0.775 103 E CB 2.276 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 0.307 115.960 115.700 -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 1.454 64.641 63.200 -0.023 0.000 1.093 104 S HN 0.564 nan 8.310 nan 0.000 0.472 105 Q N 3.552 123.312 119.800 -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 57.237 55.803 -0.067 0.000 0.832 105 Q CB -0.346 28.360 28.738 -0.054 0.000 0.897 105 Q HN 0.802 nan 8.270 nan 0.000 0.427 106 R N 0.972 121.450 120.500 -0.036 0.000 2.171 106 R HA -0.133 4.207 4.340 0.000 0.000 0.226 106 R C 0.508 176.793 176.300 -0.025 0.000 1.113 106 R CA 1.432 57.515 56.100 -0.027 0.000 0.887 106 R CB -1.129 29.160 30.300 -0.018 0.000 0.830 106 R HN 0.104 nan 8.270 nan 0.000 0.432 107 N N 0.762 119.452 118.700 -0.017 0.000 2.898 107 N HA 0.286 5.026 4.740 0.000 0.000 0.245 107 N C -0.786 174.722 175.510 -0.002 0.000 1.185 107 N CA 0.049 53.094 53.050 -0.008 0.000 0.879 107 N CB 1.264 39.753 38.487 0.003 0.000 1.157 107 N HN 0.527 nan 8.380 nan 0.000 0.503 108 G N 0.954 109.745 108.800 -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 0.636 175.552 174.900 0.025 0.000 1.243 108 G CA -0.121 44.971 45.100 -0.012 0.000 1.053 108 G HN 0.514 nan 8.290 nan 0.000 0.562 109 I N -0.960 119.638 120.570 0.047 0.000 4.439 109 I HA 0.626 4.796 4.170 0.000 0.000 0.331 109 I C 0.870 177.089 176.117 0.170 0.000 1.345 109 I CA -0.497 60.854 61.300 0.085 0.000 1.193 109 I CB 0.562 38.567 38.000 0.009 0.000 1.221 109 I HN 0.073 nan 8.210 nan 0.000 0.429 110 A N 0.851 123.748 122.820 0.128 0.000 2.312 110 A HA 0.886 5.206 4.320 0.000 0.000 0.310 110 A C -2.655 174.998 177.584 0.114 0.000 1.139 110 A CA -1.590 50.533 52.037 0.143 0.000 0.886 110 A CB -0.113 18.941 19.000 0.090 0.000 1.350 110 A HN 0.086 nan 8.150 nan 0.000 0.479 111 P HA 0.184 nan 4.420 nan 0.000 0.271 111 P C -0.152 177.170 177.300 0.038 0.000 1.216 111 P CA 0.091 63.221 63.100 0.050 0.000 0.771 111 P CB 0.782 32.496 31.700 0.025 0.000 0.864 112 Q N 0.797 120.617 119.800 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 56.493 55.803 0.028 0.000 0.892 112 Q CB -1.026 27.732 28.738 0.033 0.000 1.050 112 Q HN 0.591 nan 8.270 nan 0.000 0.595 113 S N 2.095 117.808 115.700 0.021 0.000 2.563 113 S HA -0.014 4.456 4.470 0.000 0.000 0.284 113 S C 0.529 175.142 174.600 0.022 0.000 1.331 113 S CA -0.178 58.035 58.200 0.022 0.000 1.047 113 S CB 0.661 63.874 63.200 0.021 0.000 0.859 113 S HN 0.048 nan 8.310 nan 0.000 0.514 114 D N 2.374 122.791 120.400 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 1.442 55.451 54.000 0.016 0.000 0.857 114 D CB -0.481 40.330 40.800 0.017 0.000 0.934 114 D HN 0.604 nan 8.370 nan 0.000 0.475 115 S N 0.496 116.254 115.700 0.098 0.000 2.338 115 S HA -0.121 4.349 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 -0.295 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 2.057 123.311 121.223 0.052 0.000 2.072 116 L HA 0.151 4.491 4.340 0.000 0.000 0.205 116 L C 1.936 178.786 176.870 -0.032 0.000 1.079 116 L CA 1.332 56.172 54.840 0.000 0.000 0.752 116 L CB -0.722 41.323 42.059 -0.024 0.000 0.906 116 L HN 0.279 nan 8.230 nan 0.000 0.436 117 I N -0.121 120.435 120.570 -0.023 0.000 2.229 117 I HA -0.408 3.762 4.170 0.000 0.000 0.250 117 I C 2.499 178.563 176.117 -0.089 0.000 1.096 117 I CA 1.829 63.106 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 2.043 178.363 176.600 -0.468 0.000 1.050 118 K CA 0.838 56.994 56.287 -0.217 0.000 0.945 118 K CB 0.100 32.455 32.500 -0.241 0.000 0.732 118 K HN 0.309 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 -0.394 0.000 1.087 119 L CA 1.096 55.597 54.840 -0.564 0.000 0.767 119 L CB -0.482 41.447 42.059 -0.218 0.000 0.917 119 L HN 0.205 nan 8.230 nan 0.000 0.441 120 S N 0.191 115.774 115.700 -0.195 0.000 2.500 120 S HA -0.040 4.430 4.470 0.000 0.000 0.239 120 S C 1.326 175.891 174.600 -0.058 0.000 0.989 120 S CA 0.232 58.385 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 1.237 109.952 108.800 -0.142 0.000 2.562 121 G HA2 0.298 4.258 3.960 0.000 0.000 0.233 121 G HA3 0.298 4.258 3.960 0.000 0.000 0.233 121 G C 0.626 175.613 174.900 0.144 0.000 1.266 121 G CA -0.086 45.011 45.100 -0.006 0.000 0.852 121 G HN 0.269 nan 8.290 nan 0.000 0.581 122 I N 0.645 121.311 120.570 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 1.642 63.038 61.300 0.160 0.000 1.368 122 I CB -0.231 37.831 38.000 0.104 0.000 1.058 122 I HN 0.721 nan 8.210 nan 0.000 0.410 123 K N -0.509 120.044 120.400 0.255 0.000 2.589 123 K HA -0.174 4.146 4.320 0.000 0.000 0.195 123 K C 1.059 177.668 176.600 0.015 0.000 1.042 123 K CA 1.538 57.895 56.287 0.116 0.000 0.940 123 K CB -0.636 31.876 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 -0.506 57.507 58.000 0.021 0.000 1.333 124 F CB -0.107 38.913 39.000 0.034 0.000 1.091 124 F HN -0.173 nan 8.300 nan 0.000 0.606 125 K N 1.487 122.028 120.400 0.236 0.000 2.259 125 K HA -0.199 4.122 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 1.291 57.668 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 -0.079 120.470 120.500 0.081 0.000 2.421 126 R HA -0.086 4.254 4.340 0.000 0.000 0.208 126 R C 1.201 177.522 176.300 0.035 0.000 1.103 126 R CA 0.991 57.116 56.100 0.041 0.000 1.065 126 R CB -0.295 30.004 30.300 -0.002 0.000 0.839 126 R HN 0.388 nan 8.270 nan 0.000 0.480 127 I N -1.509 119.101 120.570 0.067 0.000 3.718 127 I HA -0.019 4.151 4.170 0.000 0.000 0.297 127 I C 0.563 176.750 176.117 0.118 0.000 1.220 127 I CA -0.484 60.847 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 2.758 121.557 118.700 0.165 0.000 1.990 128 N HA -0.116 4.624 4.740 0.000 0.000 0.291 128 N C -0.720 174.998 175.510 0.346 0.000 1.249 128 N CA 0.972 54.164 53.050 0.236 0.000 0.808 128 N CB 0.053 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 0.379 120.398 119.950 0.114 0.000 2.878 129 F HA 0.246 4.773 4.527 0.000 0.000 0.322 129 F C -0.906 174.985 175.800 0.151 0.000 1.154 129 F CA -1.326 56.734 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 2.415 122.455 120.400 -0.600 0.000 2.971 130 D HA -0.273 4.367 4.640 0.000 0.000 0.212 130 D C -0.540 175.679 176.300 -0.135 0.000 1.243 130 D CA 1.101 54.762 54.000 -0.565 0.000 0.781 130 D CB -0.802 39.358 40.800 -1.067 0.000 0.894 130 D HN 0.721 nan 8.370 nan 0.000 0.392 131 N N 0.579 119.274 118.700 -0.007 0.000 3.124 131 N HA 0.097 4.837 4.740 0.000 0.000 0.284 131 N C 0.809 176.271 175.510 -0.080 0.000 1.209 131 N CA 0.155 53.188 53.050 -0.028 0.000 1.149 131 N CB 0.428 38.862 38.487 -0.089 0.000 1.434 131 N HN 0.246 nan 8.380 nan 0.000 0.529 132 S N -1.368 114.323 115.700 -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 63.693 63.200 -0.018 0.000 0.829 132 S HN 0.201 nan 8.310 nan 0.000 0.495 133 S N 2.387 118.100 115.700 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 -0.288 57.948 58.200 0.060 0.000 1.106 133 S CB -0.128 63.186 63.200 0.191 0.000 1.099 133 S HN 0.558 nan 8.310 nan 0.000 0.524 134 E N 3.770 123.996 120.200 0.043 0.000 2.435 134 E HA -0.336 4.014 4.350 0.000 0.000 0.242 134 E C 0.509 177.108 176.600 -0.002 0.000 1.125 134 E CA 2.398 58.808 56.400 0.016 0.000 1.067 134 E CB -0.275 29.470 29.700 0.074 0.000 0.903 134 E HN 0.944 nan 8.360 nan 0.000 0.466 135 Y N -0.489 119.803 120.300 -0.013 0.000 2.184 135 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 135 Y C 2.218 178.153 175.900 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 38.157 38.460 0.159 0.000 0.995 135 Y HN 0.211 nan 8.280 nan 0.000 0.513 136 I N 0.313 120.910 120.570 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 62.749 61.300 -0.104 0.000 1.404 136 I CB -0.613 36.986 38.000 -0.668 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.364 120.492 120.200 -0.119 0.000 2.086 137 E HA -0.290 4.060 4.350 0.000 0.000 0.200 137 E C 1.706 178.249 176.600 -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 29.477 29.700 -0.126 0.000 0.743 137 E HN 0.588 nan 8.360 nan 0.000 0.453 138 N N -0.139 118.471 118.700 -0.149 0.000 2.416 138 N HA -0.117 4.623 4.740 0.000 0.000 0.177 138 N C 1.444 176.938 175.510 -0.026 0.000 1.036 138 N CA 0.490 53.415 53.050 -0.208 0.000 0.901 138 N CB -0.244 37.887 38.487 -0.593 0.000 0.976 138 N HN 0.437 nan 8.380 nan 0.000 0.444 139 W N 2.844 124.105 121.300 -0.065 0.000 2.381 139 W HA -0.050 4.610 4.660 0.000 0.000 0.301 139 W C 1.432 177.940 176.519 -0.018 0.000 1.205 139 W CA 0.916 58.263 57.345 0.003 0.000 1.285 139 W CB -0.448 29.026 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 -1.129 37.426 38.487 0.115 0.000 1.038 140 N HN 0.213 nan 8.380 nan 0.000 0.423 141 L N 1.351 122.552 121.223 -0.037 0.000 2.270 141 L HA -0.208 4.132 4.340 0.000 0.000 0.217 141 L C 2.519 179.333 176.870 -0.093 0.000 1.107 141 L CA 1.135 55.936 54.840 -0.065 0.000 0.772 141 L CB -0.393 41.616 42.059 -0.083 0.000 0.902 141 L HN 0.336 nan 8.230 nan 0.000 0.439 142 Q N 0.058 119.772 119.800 -0.144 0.000 2.250 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 142 Q C 1.794 177.674 176.000 -0.200 0.000 0.941 142 Q CA 0.747 56.441 55.803 -0.182 0.000 0.872 142 Q CB 0.012 28.605 28.738 -0.243 0.000 0.965 142 Q HN 0.476 nan 8.270 nan 0.000 0.480 143 N N 1.063 119.629 118.700 -0.225 0.000 2.289 143 N HA -0.094 4.646 4.740 0.000 0.000 0.184 143 N C 1.330 176.795 175.510 -0.075 0.000 1.016 143 N CA 0.849 53.805 53.050 -0.157 0.000 0.872 143 N CB 0.107 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 0.008 120.472 120.500 -0.060 0.000 2.280 144 R HA 0.261 4.601 4.340 0.000 0.000 0.195 144 R C -0.121 176.153 176.300 -0.044 0.000 0.935 144 R CA -0.176 55.903 56.100 -0.036 0.000 1.033 144 R CB 0.522 30.809 30.300 -0.023 0.000 0.964 144 R HN 0.006 nan 8.270 nan 0.000 0.489 145 R N 1.327 121.790 120.500 -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 -1.240 29.032 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 -0.805 175.167 176.000 -0.047 0.000 0.861 146 Q CA -1.112 54.664 55.803 -0.045 0.000 0.773 146 Q CB 1.836 30.548 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 56.432 56.100 -0.039 0.000 1.011 147 R CB -0.085 30.197 30.300 -0.030 0.000 1.048 147 R HN 0.678 nan 8.270 nan 0.000 0.490 148 T N 0.630 115.149 114.554 -0.059 0.000 4.604 148 T HA 0.452 4.802 4.350 0.000 0.000 0.390 148 T C 0.735 175.359 174.700 -0.128 0.000 1.141 148 T CA 0.048 62.081 62.100 -0.111 0.000 0.919 148 T CB 0.284 69.130 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 0.250 120.267 119.950 0.111 0.000 2.618 150 F HA 0.876 5.403 4.527 0.000 0.000 0.332 150 F C 0.689 176.592 175.800 0.171 0.000 1.061 150 F CA -1.122 56.914 58.000 0.061 0.000 0.974 150 F CB 2.191 41.191 39.000 -0.001 0.000 1.310 150 F HN 0.364 nan 8.300 nan 0.000 0.491 151 T N 2.074 116.679 114.554 0.085 0.000 2.792 151 T HA 0.690 5.040 4.350 0.000 0.000 0.280 151 T C -1.443 173.214 174.700 -0.071 0.000 0.990 151 T CA -0.352 61.828 62.100 0.134 0.000 0.960 151 T CB 0.381 69.284 68.868 0.058 0.000 0.939 151 T HN 0.217 nan 8.240 nan 0.000 0.439 152 F N 1.435 121.461 119.950 0.126 0.000 2.565 152 F HA 0.445 4.972 4.527 0.000 0.000 0.313 152 F C -0.020 175.862 175.800 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 2.699 121.886 119.070 0.194 0.000 2.519 153 H HA 0.393 4.949 4.556 0.000 0.000 0.316 153 H C -0.304 175.089 175.328 0.109 0.000 1.065 153 H CA -1.131 54.987 56.048 0.118 0.000 1.264 153 H CB 0.874 30.676 29.762 0.066 0.000 1.413 153 H HN 0.599 nan 8.280 nan 0.000 0.465 154 K N 4.187 124.475 120.400 -0.185 0.000 3.689 154 K HA -0.122 4.198 4.320 0.000 0.000 0.276 154 K C -2.430 174.121 176.600 -0.082 0.000 0.932 154 K CA 0.485 56.651 56.287 -0.202 0.000 0.758 154 K CB -0.917 31.338 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 -0.447 176.796 177.300 -0.095 0.000 1.211 155 P CA 0.207 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 1.818 120.464 118.700 -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 0.169 0.000 1.253 156 N CA -0.316 52.739 53.050 0.009 0.000 0.944 156 N CB -0.592 37.800 38.487 -0.159 0.000 1.217 156 N HN 0.239 nan 8.380 nan 0.000 0.498 157 I N 1.142 121.641 120.570 -0.118 0.000 3.265 157 I HA 0.326 4.496 4.170 0.000 0.000 0.282 157 I C -0.315 175.704 176.117 -0.162 0.000 1.207 157 I CA 0.415 61.584 61.300 -0.219 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 4.201 124.253 119.950 0.171 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.899 173.993 175.800 0.154 0.000 1.122 158 F CA -2.560 55.524 58.000 0.141 0.000 1.120 158 F CB 0.246 39.335 39.000 0.148 0.000 1.142 158 F HN -0.059 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 -0.105 63.111 63.100 0.193 0.000 0.780 159 P CB 0.531 32.282 31.700 0.085 0.000 0.901 160 Y N 2.026 122.433 120.300 0.179 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.359 176.368 175.900 0.183 0.000 1.217 160 Y CA 1.203 59.414 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 5.113 120.581 115.700 -0.386 0.000 2.689 161 S HA 0.780 5.250 4.470 0.000 0.000 0.274 161 S C -1.584 172.838 174.600 -0.297 0.000 1.176 161 S CA -0.179 57.929 58.200 -0.153 0.000 1.014 161 S CB 0.252 63.562 63.200 0.183 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.356 125.958 122.820 -0.363 0.000 2.410 162 A HA 0.872 5.192 4.320 0.000 0.000 0.289 162 A C -0.114 177.236 177.584 -0.391 0.000 1.200 162 A CA -0.437 51.391 52.037 -0.349 0.000 0.751 162 A CB 1.349 20.227 19.000 -0.203 0.000 1.161 162 A HN 0.957 nan 8.150 nan 0.000 0.459 163 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 -1.541 172.263 174.600 -1.327 0.000 1.209 163 S CA -0.263 57.390 58.200 -0.912 0.000 0.884 163 S CB 0.928 63.760 63.200 -0.614 0.000 1.244 163 S HN 1.644 nan 8.310 nan 0.000 0.540 164 F N -0.631 118.777 119.950 -0.904 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.999 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.057 58.000 -0.509 0.000 0.950 164 F CB 1.588 40.520 39.000 -0.113 0.000 1.360 164 F HN 0.379 nan 8.300 nan 0.000 0.469 165 T N 2.846 117.636 114.554 0.394 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.029 173.817 174.700 0.244 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.202 70.239 68.868 0.282 0.000 1.005 165 T HN 0.646 nan 8.240 nan 0.000 0.444 166 L N 4.053 125.399 121.223 0.205 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.186 178.037 176.870 -0.033 0.000 1.064 166 L CA -0.662 54.207 54.840 0.048 0.000 0.824 166 L CB 0.510 42.561 42.059 -0.014 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.600 121.253 118.700 -0.078 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.519 175.969 175.510 -0.100 0.000 1.036 167 N CA 0.668 53.668 53.050 -0.083 0.000 0.901 167 N CB 0.477 38.907 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.028 121.454 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 4.340 0.000 0.000 0.291 168 R C -1.399 174.789 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.276 31.511 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.079 118.656 115.700 -0.204 0.000 2.625 169 S HA 0.560 5.030 4.470 0.000 0.000 0.271 169 S C -1.547 172.877 174.600 -0.293 0.000 1.161 169 S CA -0.892 57.116 58.200 -0.320 0.000 0.820 169 S CB 2.397 65.370 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 53.885 55.803 -0.284 0.000 0.801 170 Q CB 0.212 28.853 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 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 3.345 66.410 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 -1.788 121.055 122.820 0.039 0.000 2.119 172 A HA -0.135 4.185 4.320 0.000 0.000 0.217 172 A C 0.344 178.066 177.584 0.229 0.000 1.153 172 A CA 0.955 53.070 52.037 0.131 0.000 0.692 172 A CB -1.496 17.552 19.000 0.079 0.000 0.799 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.527 118.538 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.166 175.522 175.328 0.046 0.000 1.176 173 H CA 0.941 56.946 56.048 -0.071 0.000 1.142 173 H CB -1.178 28.568 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 0.096 4.737 4.640 0.000 0.000 0.211 174 D C 0.328 176.823 176.300 0.326 0.000 1.114 174 D CA 0.063 54.221 54.000 0.263 0.000 0.837 174 D CB 0.462 41.381 40.800 0.197 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.512 119.262 118.700 0.083 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 -0.206 0.000 1.466 175 N CA -0.299 52.841 53.050 0.149 0.000 0.751 175 N CB 0.179 38.845 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.433 121.193 121.223 -0.773 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.127 176.837 176.870 -0.266 0.000 1.059 176 L CA -0.672 53.787 54.840 -0.635 0.000 0.801 176 L CB 1.416 42.929 42.059 -0.911 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.050 120.560 119.600 -0.150 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.892 175.209 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.756 34.312 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.272 110.614 108.800 -0.763 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.446 172.853 174.900 -1.001 0.000 1.256 178 G CA 0.124 44.834 45.100 -0.649 0.000 0.890 178 G HN 0.918 nan 8.290 nan 0.000 0.486 179 T N -1.996 112.321 114.554 -0.395 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.242 174.582 174.700 0.207 0.000 1.108 179 T CA -0.371 61.650 62.100 -0.132 0.000 1.004 179 T CB 1.860 70.786 68.868 0.098 0.000 1.159 179 T HN 1.524 nan 8.240 nan 0.000 0.499 180 M N 0.606 120.237 119.600 0.050 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.953 174.012 176.300 -0.558 0.000 1.192 180 M CA -0.861 54.227 55.300 -0.354 0.000 0.886 180 M CB 2.245 34.482 32.600 -0.605 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.933 122.924 121.300 -0.515 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.822 173.770 176.519 0.123 0.000 1.233 181 W CA -1.137 56.060 57.345 -0.246 0.000 1.176 181 W CB 1.001 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 3.372 124.877 121.223 0.470 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.889 175.125 176.870 0.240 0.000 0.971 182 L CA -0.642 54.357 54.840 0.266 0.000 0.857 182 L CB 1.308 43.488 42.059 0.202 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.696 118.700 0.202 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.021 174.590 175.510 0.168 0.000 0.985 183 N CA -0.259 52.853 53.050 0.103 0.000 0.921 183 N CB 2.105 40.593 38.487 0.002 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.615 123.617 122.820 0.304 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.508 177.584 0.394 0.000 1.054 184 A CA -0.028 52.229 52.037 0.367 0.000 0.756 184 A CB 0.620 19.833 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 0.149 0.000 1.172 185 G CA 1.316 46.555 45.100 0.231 0.000 0.966 185 G HN 2.339 nan 8.290 nan 0.000 0.542 186 S N 0.365 116.154 115.700 0.149 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.303 175.120 174.600 0.362 0.000 0.994 186 S CA 1.033 59.299 58.200 0.110 0.000 0.956 186 S CB 0.871 64.094 63.200 0.038 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.119 120.200 0.445 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.535 175.237 176.600 0.285 0.000 0.892 187 E CA -0.928 55.681 56.400 0.348 0.000 0.775 187 E CB 1.505 31.330 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 -0.737 175.436 176.117 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 -0.030 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.712 124.587 119.800 0.126 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.590 174.544 176.000 0.223 0.000 1.048 189 Q CA -0.644 55.241 55.803 0.136 0.000 0.792 189 Q CB 3.715 32.511 28.738 0.096 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.114 121.079 119.914 0.085 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.788 174.292 176.094 -0.023 0.000 1.099 190 V CA -0.343 61.946 62.300 -0.019 0.000 0.920 190 V CB 1.911 33.548 31.823 -0.311 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.133 126.961 122.820 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 -0.015 0.000 1.068 191 A CA -0.146 51.922 52.037 0.052 0.000 0.743 191 A CB 1.882 20.997 19.000 0.192 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.705 109.395 108.800 -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 -0.731 173.707 174.900 -0.770 0.000 1.194 192 G CA -0.481 43.842 45.100 -1.295 0.000 0.922 192 G HN 0.999 nan 8.290 nan 0.000 0.467 193 F N 0.538 120.270 119.950 -0.365 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.034 174.973 175.800 0.345 0.000 1.076 193 F CA -1.807 56.279 58.000 0.143 0.000 0.921 193 F CB 2.780 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 1.938 122.668 120.400 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 41.377 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.504 121.903 120.300 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 1.075 59.252 58.100 0.127 0.000 1.203 195 Y CB 0.258 38.794 38.460 0.126 0.000 0.980 195 Y HN 0.415 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 -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.091 175.421 174.600 -0.450 0.000 0.967 196 S CA 0.187 57.891 58.200 -0.827 0.000 0.920 196 S CB -0.617 62.373 63.200 -0.351 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.010 120.168 119.300 -0.236 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.400 176.261 174.990 -0.214 0.000 1.409 197 C CA 0.161 59.011 59.018 -0.280 0.000 2.024 197 C CB -3.002 24.380 27.740 -0.596 0.000 1.286 197 C HN 2.152 nan 8.230 nan 0.000 0.746 198 A N -0.837 121.900 122.820 -0.138 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.206 178.739 177.584 -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 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.142 120.662 120.570 -0.083 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.392 177.511 176.117 0.003 0.000 1.111 199 I CA 2.507 63.793 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.023 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.531 119.232 118.700 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 0.396 53.449 53.050 0.005 0.000 0.867 200 N CB 0.356 38.859 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.080 124.875 122.820 -0.043 0.000 2.316 201 A HA 0.458 4.778 4.320 0.000 0.000 0.284 201 A C -2.166 175.384 177.584 -0.057 0.000 1.115 201 A CA -1.267 50.731 52.037 -0.064 0.000 0.812 201 A CB 0.184 19.128 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.179 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 1.457 64.525 63.100 -0.052 0.000 0.762 202 P CB 0.919 32.584 31.700 -0.058 0.000 0.799 203 A N 3.918 126.714 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.376 177.584 -0.040 0.000 1.351 203 A CA 1.214 53.229 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -1.801 116.872 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.311 175.510 -0.066 0.000 1.072 204 N CA 1.349 54.367 53.050 -0.054 0.000 0.710 204 N CB -1.102 37.359 38.487 -0.043 0.000 0.993 204 N HN 0.796 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 -0.556 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.101 70.924 68.868 -0.073 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.586 122.259 119.800 -0.212 0.000 2.322 206 Q HA 0.516 4.856 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 1.495 29.968 28.738 -0.442 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.065 122.495 119.800 -0.616 0.000 2.259 207 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 207 Q C -1.578 173.875 176.000 -0.911 0.000 0.914 207 Q CA 0.143 55.602 55.803 -0.574 0.000 0.904 207 Q CB 0.613 29.149 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.847 120.502 119.950 -0.491 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.237 175.168 175.800 -0.659 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.693 0.000 0.953 208 F CB 2.315 40.585 39.000 -1.217 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.518 120.596 120.200 -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 3.592 122.676 119.070 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 0.829 30.603 29.762 0.020 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.487 125.726 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.737 175.034 176.117 -0.576 0.000 1.001 211 I CA -0.987 60.054 61.300 -0.432 0.000 1.119 211 I CB 1.965 39.809 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.772 125.454 119.914 -0.387 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.497 175.556 176.094 -0.069 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.639 33.227 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.751 124.532 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.813 175.261 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.914 30.653 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.299 123.625 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.378 178.292 176.870 0.072 0.000 1.158 214 L CA -0.445 54.488 54.840 0.155 0.000 0.819 214 L CB 0.374 42.489 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.139 121.678 120.500 0.064 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.160 176.485 176.300 0.041 0.000 1.011 215 R CA 0.384 56.519 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 -0.172 120.334 120.500 0.010 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.841 175.394 176.300 -0.108 0.000 0.998 216 R CA -1.014 55.066 56.100 -0.033 0.000 0.900 216 R CB 1.939 32.238 30.300 -0.001 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.439 123.277 119.914 -0.126 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.494 176.419 176.094 -0.282 0.000 1.054 217 V CA -0.048 62.127 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 4.858 125.767 121.223 -0.524 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.221 176.887 176.870 -0.340 0.000 1.014 218 L CA -0.352 54.219 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 -3.027 111.463 114.554 -0.106 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.368 175.105 174.700 0.062 0.000 1.052 219 T CA 0.028 62.130 62.100 0.004 0.000 1.017 219 T CB 1.659 70.535 68.868 0.014 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.744 112.859 114.554 0.081 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.344 175.097 174.700 0.088 0.000 0.759 220 T CA 0.319 62.464 62.100 0.075 0.000 1.899 220 T CB -2.738 66.167 68.868 0.062 0.000 1.822 220 T HN 1.778 nan 8.240 nan 0.000 0.778 221 A N 0.808 123.699 122.820 0.120 0.000 2.362 221 A HA 0.590 4.910 4.320 0.000 0.000 0.276 221 A C 0.680 178.288 177.584 0.040 0.000 1.153 221 A CA -0.262 51.850 52.037 0.125 0.000 0.813 221 A CB 0.593 19.755 19.000 0.270 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.687 118.272 114.554 0.052 0.000 2.743 222 T HA 0.543 4.893 4.350 0.000 0.000 0.292 222 T C -0.211 174.507 174.700 0.031 0.000 0.972 222 T CA 0.283 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 2.287 122.848 120.570 -0.014 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.136 176.266 176.117 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 40.422 38.000 0.004 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.501 121.093 114.554 0.064 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.640 174.116 174.700 0.092 0.000 0.973 224 T CA -0.359 61.780 62.100 0.064 0.000 0.996 224 T CB 0.948 69.859 68.868 0.071 0.000 0.927 224 T HN 0.224 nan 8.240 nan 0.000 0.456 225 L N 5.537 126.823 121.223 0.105 0.000 2.356 225 L HA 0.662 5.002 4.340 0.000 0.000 0.277 225 L C -1.541 175.472 176.870 0.238 0.000 0.996 225 L CA -0.745 54.195 54.840 0.166 0.000 0.822 225 L CB 1.243 43.399 42.059 0.162 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.221 127.536 121.223 0.153 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.374 174.360 176.870 -0.227 0.000 0.998 226 L CA -1.718 53.116 54.840 -0.009 0.000 0.817 226 L CB 2.853 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 0.016 62.725 63.100 -0.652 0.000 0.801 227 P CB 0.852 31.940 31.700 -1.020 0.000 1.006 228 D N -1.694 118.578 120.400 -0.215 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.854 175.394 176.300 -0.088 0.000 3.140 228 D CA 0.636 54.562 54.000 -0.123 0.000 2.729 228 D CB -1.170 39.571 40.800 -0.100 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.070 124.867 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.141 178.697 177.584 -0.047 0.000 1.321 229 A CA -0.474 51.557 52.037 -0.009 0.000 0.804 229 A CB 0.425 19.507 19.000 0.138 0.000 1.126 229 A HN 0.427 nan 8.150 nan 0.000 0.480 230 E N 1.109 121.271 120.200 -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 0.290 120.631 120.500 -0.266 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.604 176.297 176.300 -1.012 0.000 1.131 231 R CA 1.104 56.886 56.100 -0.530 0.000 0.982 231 R CB 0.013 29.809 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.869 118.926 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.670 176.332 175.800 -0.231 0.000 1.169 232 F CA -0.574 57.258 58.000 -0.279 0.000 1.299 232 F CB 1.373 40.351 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.057 115.598 115.700 -0.264 0.000 2.578 233 S HA 0.220 4.690 4.470 0.000 0.000 0.231 233 S C -0.132 174.405 174.600 -0.105 0.000 0.994 233 S CA -0.245 57.885 58.200 -0.117 0.000 0.956 233 S CB -0.140 63.056 63.200 -0.006 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.164 120.070 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.340 172.370 175.800 -0.151 0.000 1.057 234 F CA -3.689 54.248 58.000 -0.106 0.000 0.957 234 F CB -0.484 38.479 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 0.012 63.122 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 1.475 122.029 120.500 0.090 0.000 2.740 236 R HA 0.641 4.981 4.340 0.000 0.000 0.273 236 R C -1.446 174.891 176.300 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 4.078 123.986 119.914 -0.010 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.319 175.607 176.094 -0.280 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.358 33.172 31.823 -0.014 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 2.991 123.189 120.570 -0.621 0.000 2.693 238 I HA 0.456 4.626 4.170 0.000 0.000 0.303 238 I C 0.478 176.282 176.117 -0.521 0.000 1.025 238 I CA -0.519 60.332 61.300 -0.749 0.000 1.086 238 I CB 2.422 39.524 38.000 -1.497 0.000 1.268 238 I HN 0.411 nan 8.210 nan 0.000 0.440 239 T N 2.836 117.301 114.554 -0.148 0.000 2.913 239 T HA 0.188 4.538 4.350 0.000 0.000 0.297 239 T C 0.335 175.242 174.700 0.345 0.000 1.029 239 T CA -0.598 61.545 62.100 0.072 0.000 1.104 239 T CB 0.711 69.647 68.868 0.113 0.000 0.964 239 T HN 0.752 nan 8.240 nan 0.000 0.532 240 S N 1.753 117.657 115.700 0.340 0.000 2.600 240 S HA 0.381 4.851 4.470 0.000 0.000 0.265 240 S C 1.812 176.674 174.600 0.436 0.000 1.325 240 S CA -0.456 57.991 58.200 0.412 0.000 1.002 240 S CB 0.513 63.814 63.200 0.167 0.000 0.921 240 S HN 0.798 nan 8.310 nan 0.000 0.554 241 A N 1.328 124.410 122.820 0.436 0.000 1.948 241 A HA -0.180 4.140 4.320 0.000 0.000 0.220 241 A C 1.720 179.369 177.584 0.109 0.000 1.177 241 A CA 1.884 54.038 52.037 0.194 0.000 0.636 241 A CB -1.111 17.955 19.000 0.111 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.266 118.209 120.400 0.124 0.000 2.340 242 D HA 0.253 4.893 4.640 0.000 0.000 0.220 242 D C 1.214 177.564 176.300 0.083 0.000 1.039 242 D CA 0.943 54.993 54.000 0.084 0.000 0.866 242 D CB -0.722 40.124 40.800 0.078 0.000 0.913 242 D HN 0.827 nan 8.370 nan 0.000 0.523 243 G N 0.117 108.982 108.800 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 1.201 176.147 174.900 0.077 0.000 0.975 243 G CA 0.645 45.800 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.552 121.317 122.820 0.082 0.000 2.067 244 A HA 0.550 4.870 4.320 0.000 0.000 0.217 244 A C 1.358 178.982 177.584 0.066 0.000 1.156 244 A CA 2.530 54.609 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 -1.270 173.458 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.210 70.115 68.868 0.061 0.000 1.612 245 T HN 0.467 nan 8.240 nan 0.000 0.487 246 T N 0.598 115.169 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.873 173.855 174.700 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 70.043 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.796 122.992 121.300 -0.174 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.721 174.861 176.519 0.104 0.000 1.100 247 W CA -1.803 55.486 57.345 -0.092 0.000 1.195 247 W CB 0.541 29.857 29.460 -0.240 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.545 123.020 120.300 0.291 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.770 174.383 175.900 0.422 0.000 1.014 248 Y CA -2.664 55.562 58.100 0.210 0.000 1.111 248 Y CB 0.972 39.550 38.460 0.196 0.000 1.194 248 Y HN 0.257 nan 8.280 nan 0.000 0.462 249 F N 7.093 126.838 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.066 174.356 175.800 -0.631 0.000 1.125 249 F CA -1.299 56.507 58.000 -0.324 0.000 0.989 249 F CB 0.932 39.723 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.723 125.947 118.700 -0.794 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.083 171.929 175.510 -0.830 0.000 1.396 250 N CA -2.251 50.235 53.050 -0.940 0.000 0.823 250 N CB 0.948 38.800 38.487 -1.058 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 -0.858 176.283 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.423 63.100 -0.639 0.000 0.780 251 P CB 1.443 32.715 31.700 -0.714 0.000 0.901 252 V N 4.251 124.114 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.929 175.211 176.094 0.076 0.000 1.042 252 V CA -0.954 61.360 62.300 0.023 0.000 0.872 252 V CB 1.334 33.213 31.823 0.092 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.271 127.873 120.570 0.054 0.000 2.385 253 I HA 0.501 4.671 4.170 0.000 0.000 0.294 253 I C -0.233 175.927 176.117 0.071 0.000 0.988 253 I CA -0.318 61.019 61.300 0.062 0.000 1.265 253 I CB 1.330 39.347 38.000 0.029 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.467 126.737 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.192 177.097 176.870 0.058 0.000 1.012 254 L CA -0.784 54.097 54.840 0.069 0.000 0.820 254 L CB 1.294 43.394 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.067 121.597 120.500 0.050 0.000 2.491 255 R HA 0.366 4.706 4.340 0.000 0.000 0.283 255 R C -2.442 173.914 176.300 0.093 0.000 1.072 255 R CA -1.257 54.869 56.100 0.043 0.000 1.048 255 R CB -0.479 29.847 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.005 nan 4.420 nan 0.000 0.271 256 P C -1.170 176.267 177.300 0.228 0.000 1.220 256 P CA -0.188 63.035 63.100 0.205 0.000 0.768 256 P CB 0.807 32.609 31.700 0.169 0.000 0.848 257 N N 3.389 122.224 118.700 0.225 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.022 175.634 175.510 0.171 0.000 1.083 257 N CA -0.266 52.886 53.050 0.170 0.000 0.951 257 N CB 0.048 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 0.982 119.761 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.133 174.456 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.256 37.268 38.487 0.062 0.000 0.930 258 N HN 0.289 nan 8.380 nan 0.000 0.543 259 V N 0.594 120.607 119.914 0.165 0.000 2.585 259 V HA 0.031 4.151 4.120 0.000 0.000 0.296 259 V C 0.858 177.006 176.094 0.091 0.000 1.035 259 V CA 0.559 62.972 62.300 0.188 0.000 1.084 259 V CB 0.900 32.861 31.823 0.230 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 5.047 125.310 120.200 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 2.106 31.823 29.700 0.029 0.000 1.245 260 E HN 0.399 nan 8.360 nan 0.000 0.410 261 I N 2.327 122.912 120.570 0.026 0.000 2.354 261 I HA 0.333 4.503 4.170 0.000 0.000 0.292 261 I C 0.028 176.057 176.117 -0.147 0.000 0.989 261 I CA -0.538 60.716 61.300 -0.077 0.000 1.188 261 I CB 1.224 39.200 38.000 -0.040 0.000 1.342 261 I HN 0.505 nan 8.210 nan 0.000 0.457 262 E N 5.465 125.489 120.200 -0.292 0.000 2.210 262 E HA 0.505 4.855 4.350 0.000 0.000 0.266 262 E C -1.527 174.803 176.600 -0.450 0.000 0.883 262 E CA -0.499 55.759 56.400 -0.236 0.000 0.761 262 E CB 2.239 31.868 29.700 -0.118 0.000 1.156 262 E HN 0.275 nan 8.360 nan 0.000 0.412 263 F N 3.023 122.941 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.471 175.362 175.800 0.055 0.000 1.117 263 F CA -0.733 57.216 58.000 -0.085 0.000 1.071 263 F CB 0.538 39.374 39.000 -0.275 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.114 125.467 121.223 0.217 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.968 176.031 176.870 0.214 0.000 1.020 264 L CA -0.886 54.055 54.840 0.168 0.000 0.812 264 L CB 1.639 43.746 42.059 0.079 0.000 1.264 264 L HN 0.430 nan 8.230 nan 0.000 0.439 265 L N 2.808 124.117 121.223 0.144 0.000 2.404 265 L HA 0.537 4.877 4.340 0.000 0.000 0.272 265 L C -0.438 176.471 176.870 0.064 0.000 0.980 265 L CA -0.029 54.879 54.840 0.113 0.000 0.836 265 L CB 0.980 43.103 42.059 0.107 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.247 122.975 118.700 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 1.339 54.404 53.050 0.025 0.000 0.714 266 N CB -1.248 37.249 38.487 0.016 0.000 0.959 266 N HN 1.299 nan 8.380 nan 0.000 0.544 267 G N -1.694 107.121 108.800 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 -0.138 174.771 174.900 0.015 0.000 0.988 267 G CA 0.500 45.608 45.100 0.013 0.000 0.625 267 G HN 0.440 nan 8.290 nan 0.000 0.527 268 Q N 0.190 120.007 119.800 0.027 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.640 176.665 176.000 0.040 0.000 0.917 268 Q CA -0.618 55.200 55.803 0.026 0.000 0.919 268 Q CB 1.538 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 3.539 124.124 120.570 0.025 0.000 2.517 269 I HA -0.076 4.094 4.170 0.000 0.000 0.285 269 I C 1.047 177.189 176.117 0.042 0.000 1.106 269 I CA -0.026 61.291 61.300 0.029 0.000 1.402 269 I CB 0.440 38.439 38.000 -0.001 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.952 125.573 120.570 0.084 0.000 2.810 270 I HA 0.108 4.278 4.170 0.000 0.000 0.262 270 I C 0.432 176.581 176.117 0.054 0.000 1.131 270 I CA 0.673 62.023 61.300 0.084 0.000 1.453 270 I CB -0.612 37.473 38.000 0.141 0.000 1.161 270 I HN 0.550 nan 8.210 nan 0.000 0.444 271 N N -0.422 118.331 118.700 0.089 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.715 174.773 175.510 -0.035 0.000 1.076 271 N CA -0.196 52.849 53.050 -0.009 0.000 0.792 271 N CB 2.641 41.175 38.487 0.078 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.035 115.393 114.554 -0.326 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.991 172.386 174.700 -0.539 0.000 1.064 272 T CA -0.374 61.570 62.100 -0.260 0.000 1.008 272 T CB 0.369 69.156 68.868 -0.136 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.484 122.806 120.300 0.037 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.054 175.817 175.900 -0.047 0.000 0.979 273 Y CA -1.021 57.079 58.100 0.000 0.000 1.080 273 Y CB 2.284 40.759 38.460 0.025 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.307 122.145 119.800 0.064 0.000 2.372 274 Q HA 0.613 4.954 4.340 0.000 0.000 0.259 274 Q C 0.126 176.081 176.000 -0.076 0.000 0.993 274 Q CA 0.111 55.912 55.803 -0.003 0.000 0.854 274 Q CB 1.530 30.264 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.151 125.869 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.118 177.302 177.584 -0.668 0.000 1.495 275 A CA 1.324 53.114 52.037 -0.412 0.000 0.787 275 A CB -1.364 17.549 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.344 119.821 120.500 -0.559 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.683 175.312 176.300 -0.509 0.000 1.010 276 R CA -0.444 55.410 56.100 -0.410 0.000 0.871 276 R CB 0.182 30.406 30.300 -0.126 0.000 1.134 276 R HN 0.319 nan 8.270 nan 0.000 0.477 277 F N 3.107 123.062 119.950 0.009 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 0.495 58.492 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 0.937 109.836 108.800 0.165 0.000 2.395 278 G HA2 -0.075 3.885 3.960 0.000 0.000 0.201 278 G HA3 -0.075 3.885 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 -0.920 44.225 45.100 0.076 0.000 1.210 278 G HN 0.613 nan 8.290 nan 0.000 0.557 279 T N 1.869 116.414 114.554 -0.014 0.000 2.744 279 T HA 0.615 4.965 4.350 0.000 0.000 0.291 279 T C 0.411 175.035 174.700 -0.127 0.000 0.957 279 T CA 0.474 62.547 62.100 -0.046 0.000 1.002 279 T CB 0.470 69.327 68.868 -0.018 0.000 0.919 279 T HN 1.079 nan 8.240 nan 0.000 0.468 280 I N 0.329 120.775 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.244 174.700 176.117 -0.287 0.000 1.101 280 I CA -1.490 59.565 61.300 -0.409 0.000 1.031 280 I CB 1.886 39.335 38.000 -0.918 0.000 1.231 280 I HN 0.271 nan 8.210 nan 0.000 0.427 281 I N 3.612 124.060 120.570 -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 1.461 39.457 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.965 129.597 122.820 -0.314 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.002 178.570 177.584 -0.026 0.000 1.309 282 A CA -0.732 51.006 52.037 -0.499 0.000 0.839 282 A CB 0.476 18.580 19.000 -1.493 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.818 122.352 120.500 0.057 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.139 176.530 176.300 0.152 0.000 1.011 283 R CA 1.178 57.340 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 -0.070 118.782 118.700 0.253 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.831 173.865 175.510 0.311 0.000 1.146 284 N CA -0.763 52.396 53.050 0.181 0.000 0.974 284 N CB 0.956 39.504 38.487 0.102 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.472 121.474 119.950 0.086 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.875 174.994 175.800 0.116 0.000 1.118 285 F CA -0.827 57.253 58.000 0.133 0.000 0.959 285 F CB 1.050 40.206 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 0.143 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.307 176.106 176.300 0.189 0.000 1.159 286 D CA -0.040 53.991 54.000 0.052 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 0.320 115.083 114.554 0.349 0.000 2.982 287 T HA 0.527 4.877 4.350 0.000 0.000 0.321 287 T C -0.829 174.026 174.700 0.259 0.000 1.229 287 T CA -0.575 61.676 62.100 0.252 0.000 1.044 287 T CB 1.948 70.880 68.868 0.106 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.177 122.809 120.570 0.103 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.066 175.939 176.117 -0.186 0.000 1.014 288 I CA -0.882 60.333 61.300 -0.142 0.000 1.093 288 I CB 2.020 39.958 38.000 -0.103 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.555 126.908 120.500 -0.245 0.000 2.476 289 R HA 0.613 4.953 4.340 0.000 0.000 0.305 289 R C -2.072 174.155 176.300 -0.121 0.000 0.965 289 R CA -0.738 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 2.898 124.117 121.223 -0.007 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.403 176.628 176.870 0.268 0.000 1.022 290 L CA -0.199 54.716 54.840 0.126 0.000 0.814 290 L CB 1.985 44.155 42.059 0.185 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.644 119.489 115.700 0.241 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.763 174.040 174.600 0.338 0.000 1.091 291 S CA -0.555 57.750 58.200 0.175 0.000 1.057 291 S CB 1.144 64.370 63.200 0.042 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.128 119.895 119.950 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.059 174.866 175.800 0.208 0.000 1.129 292 F CA -1.210 56.881 58.000 0.153 0.000 0.948 292 F CB 1.156 40.256 39.000 0.167 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.460 121.421 119.800 0.269 0.000 2.451 293 Q HA 0.679 5.019 4.340 0.000 0.000 0.281 293 Q C -1.937 174.226 176.000 0.272 0.000 1.099 293 Q CA -1.344 54.550 55.803 0.152 0.000 0.806 293 Q CB 3.352 32.109 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.538 122.891 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.345 175.559 176.870 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 43.586 42.059 0.308 0.000 1.227 294 L HN 0.727 nan 8.230 nan 0.000 0.417 295 M N 5.368 124.990 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.410 175.862 176.300 -0.046 0.000 1.004 295 M CA -0.715 54.579 55.300 -0.010 0.000 0.941 295 M CB 1.152 33.757 32.600 0.007 0.000 1.579 295 M HN 0.799 nan 8.290 nan 0.000 0.427 296 R N 5.829 126.279 120.500 -0.083 0.000 2.502 296 R HA 0.204 4.544 4.340 0.000 0.000 0.292 296 R C -2.396 173.859 176.300 -0.076 0.000 0.998 296 R CA -0.906 55.114 56.100 -0.134 0.000 1.056 296 R CB 0.150 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 0.006 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.270 177.300 0.008 0.000 1.199 297 P CA -0.898 62.198 63.100 -0.007 0.000 0.763 297 P CB 0.647 32.365 31.700 0.030 0.000 0.790 298 P HA -0.101 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.144 177.300 0.026 0.000 1.150 298 P CA 1.377 64.486 63.100 0.015 0.000 0.800 298 P CB 0.509 32.217 31.700 0.012 0.000 0.787 299 N N 0.300 119.019 118.700 0.031 0.000 2.346 299 N HA 0.400 5.140 4.740 0.000 0.000 0.289 299 N C -0.527 175.012 175.510 0.047 0.000 1.027 299 N CA -0.279 52.793 53.050 0.035 0.000 0.864 299 N CB 1.900 40.404 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.960 120.591 119.600 0.053 0.000 2.327 300 M HA 0.258 4.738 4.480 0.000 0.000 0.298 300 M C 0.353 176.679 176.300 0.042 0.000 1.065 300 M CA -0.822 54.517 55.300 0.064 0.000 0.916 300 M CB 2.230 34.891 32.600 0.100 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.716 113.856 114.554 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 -1.191 60.918 62.100 0.014 0.000 1.044 301 T CB 0.283 69.154 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.137 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.813 64.906 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 2.319 179.823 177.584 -0.133 0.000 1.176 303 A CA 2.002 53.987 52.037 -0.086 0.000 0.631 303 A CB -1.658 17.298 19.000 -0.074 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.474 119.388 119.914 -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 1.618 63.865 62.300 -0.089 0.000 1.029 304 V CB -1.244 30.607 31.823 0.046 0.000 0.663 304 V HN 0.596 nan 8.190 nan 0.000 0.454 305 A N 0.374 123.189 122.820 -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 2.248 54.306 52.037 0.035 0.000 0.636 305 A CB -0.794 18.229 19.000 0.039 0.000 0.815 305 A HN 0.608 nan 8.150 nan 0.000 0.449 306 A N -0.623 122.137 122.820 -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 1.374 53.343 52.037 -0.114 0.000 0.656 306 A CB -0.492 18.440 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 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.060 176.556 176.870 -0.623 0.000 1.104 307 L CA 0.362 54.741 54.840 -0.769 0.000 0.804 307 L CB -0.103 41.101 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.481 121.469 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.944 173.928 175.800 0.120 0.000 1.150 308 F CA -2.258 55.793 58.000 0.084 0.000 1.220 308 F CB 0.207 39.225 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.303 177.194 177.300 0.328 0.000 1.256 309 P CA -0.190 63.074 63.100 0.272 0.000 0.795 309 P CB 1.311 33.162 31.700 0.252 0.000 1.038 310 N N -0.821 118.019 118.700 0.233 0.000 2.457 310 N HA 0.123 4.863 4.740 0.000 0.000 0.180 310 N C 0.472 176.137 175.510 0.258 0.000 1.050 310 N CA 0.360 53.542 53.050 0.220 0.000 0.906 310 N CB 0.045 38.614 38.487 0.135 0.000 0.968 310 N HN 0.489 nan 8.380 nan 0.000 0.445 311 A N 0.022 122.969 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.700 176.782 177.584 -0.171 0.000 1.098 311 A CA -0.753 51.318 52.037 0.055 0.000 0.737 311 A CB 1.194 20.203 19.000 0.014 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.263 120.721 119.800 -0.569 0.000 2.524 312 Q HA 0.286 4.626 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 -0.022 28.311 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.039 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 0.349 63.377 63.100 -0.119 0.000 0.776 313 P CB 0.324 32.031 31.700 0.011 0.000 0.881 314 F N 1.514 121.587 119.950 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 1.080 40.285 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.469 121.796 120.200 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 56.573 56.400 -0.170 0.000 0.915 315 E CB 0.477 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 0.482 119.381 119.070 -0.285 0.000 2.589 316 H HA 0.280 4.837 4.556 0.000 0.000 0.335 316 H C -0.849 174.355 175.328 -0.208 0.000 1.019 316 H CA -0.435 55.380 56.048 -0.388 0.000 1.213 316 H CB 0.767 30.365 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.227 120.229 119.070 -0.114 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.253 175.649 175.328 0.113 0.000 1.070 317 H CA -0.829 55.153 56.048 -0.109 0.000 1.257 317 H CB 0.869 30.311 29.762 -0.534 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.909 126.927 122.820 0.329 0.000 2.566 318 A HA 0.179 4.499 4.320 0.000 0.000 0.245 318 A C 0.151 177.909 177.584 0.289 0.000 1.056 318 A CA 0.296 52.472 52.037 0.232 0.000 0.757 318 A CB -0.083 18.925 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.009 116.704 114.554 0.235 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.391 174.412 174.700 0.172 0.000 1.031 319 T CA -0.173 62.083 62.100 0.259 0.000 0.993 319 T CB 1.441 70.489 68.868 0.300 0.000 1.045 319 T HN 1.359 nan 8.240 nan 0.000 0.454 320 V N 0.038 120.046 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.024 176.099 176.094 0.050 0.000 1.072 320 V CA -0.595 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 1.947 110.685 108.800 -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 -0.300 0.000 0.796 321 G HN 0.900 nan 8.290 nan 0.000 0.485 322 L N -0.517 120.475 121.223 -0.385 0.000 2.424 322 L HA 0.703 5.043 4.340 0.000 0.000 0.258 322 L C -0.669 176.135 176.870 -0.109 0.000 0.995 322 L CA -0.809 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 2.692 117.222 114.554 -0.040 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.133 173.603 174.700 0.060 0.000 0.993 323 T CA -0.343 61.764 62.100 0.012 0.000 0.975 323 T CB 1.776 70.645 68.868 0.002 0.000 0.981 323 T HN 0.386 nan 8.240 nan 0.000 0.439 324 L N 3.923 125.201 121.223 0.092 0.000 2.381 324 L HA 0.705 5.045 4.340 0.000 0.000 0.274 324 L C -1.023 175.952 176.870 0.175 0.000 0.988 324 L CA -0.670 54.252 54.840 0.138 0.000 0.824 324 L CB 1.155 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 5.951 126.552 120.500 0.168 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.148 175.255 176.300 0.171 0.000 0.968 325 R CA -0.753 55.452 56.100 0.174 0.000 0.872 325 R CB 2.270 32.645 30.300 0.124 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.794 124.480 120.570 0.193 0.000 2.294 326 I HA 0.020 4.190 4.170 0.000 0.000 0.295 326 I C 1.232 177.417 176.117 0.113 0.000 1.098 326 I CA -0.140 61.258 61.300 0.163 0.000 1.277 326 I CB 0.875 38.981 38.000 0.177 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.737 124.008 120.200 0.117 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.601 177.315 176.600 0.190 0.000 0.987 327 E CA 0.857 57.342 56.400 0.143 0.000 0.799 327 E CB 0.077 29.867 29.700 0.150 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.199 114.599 115.700 0.164 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.891 174.600 0.149 0.000 1.149 328 S CA -0.391 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 0.503 123.424 122.820 0.169 0.000 2.566 329 A HA 0.746 5.066 4.320 0.000 0.000 0.290 329 A C -1.710 175.987 177.584 0.188 0.000 1.071 329 A CA -0.695 51.422 52.037 0.133 0.000 0.658 329 A CB 0.787 19.829 19.000 0.070 0.000 1.285 329 A HN 1.351 nan 8.150 nan 0.000 0.427 330 V N -0.266 119.731 119.914 0.138 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.350 175.802 176.094 0.096 0.000 1.045 330 V CA -0.467 61.956 62.300 0.205 0.000 0.905 330 V CB 1.365 33.281 31.823 0.154 0.000 0.997 330 V HN 1.257 nan 8.190 nan 0.000 0.436 331 C N 2.910 122.308 119.300 0.164 0.000 2.626 331 C HA 0.455 4.915 4.460 0.000 0.000 0.310 331 C C 1.367 176.493 174.990 0.228 0.000 1.191 331 C CA -0.355 58.681 59.018 0.031 0.000 1.517 331 C CB 1.720 29.317 27.740 -0.239 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.176 121.458 120.200 0.136 0.000 2.358 332 E HA 0.040 4.390 4.350 0.000 0.000 0.195 332 E C 0.309 177.032 176.600 0.204 0.000 1.010 332 E CA 0.593 57.112 56.400 0.199 0.000 0.856 332 E CB 0.357 30.104 29.700 0.078 0.000 0.795 332 E HN 0.681 nan 8.360 nan 0.000 0.504 333 S N 0.155 115.887 115.700 0.054 0.000 2.549 333 S HA 0.283 4.753 4.470 0.000 0.000 0.297 333 S C -0.371 174.140 174.600 -0.148 0.000 1.115 333 S CA -0.928 57.247 58.200 -0.041 0.000 1.059 333 S CB 1.939 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 1.890 121.667 119.914 -0.227 0.000 2.843 334 V HA 0.547 4.667 4.120 0.000 0.000 0.305 334 V C -0.401 175.807 176.094 0.190 0.000 1.065 334 V CA -0.026 62.204 62.300 -0.116 0.000 1.116 334 V CB -0.431 31.368 31.823 -0.041 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.457 123.901 121.223 0.367 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.166 177.189 176.870 0.253 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 -0.135 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 -0.980 176.477 177.584 -0.212 0.000 1.094 336 A CA -0.077 51.653 52.037 -0.512 0.000 0.807 336 A CB 0.473 18.681 19.000 -1.320 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.019 119.329 120.400 -0.088 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 0.972 41.929 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 -0.061 0.000 2.251 338 A HA 0.292 4.612 4.320 0.000 0.000 0.209 338 A C 1.256 178.842 177.584 0.003 0.000 1.187 338 A CA 0.714 52.708 52.037 -0.071 0.000 0.823 338 A CB -0.338 18.565 19.000 -0.163 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.841 114.878 115.700 0.031 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.443 175.021 174.600 -0.036 0.000 1.083 339 S CA -0.328 57.895 58.200 0.038 0.000 0.873 339 S CB 0.217 63.479 63.200 0.104 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.959 122.116 120.200 -0.072 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.444 176.926 176.600 -0.196 0.000 1.036 340 E CA 0.178 56.491 56.400 -0.145 0.000 0.876 340 E CB 0.774 30.369 29.700 -0.174 0.000 1.009 340 E HN 0.360 nan 8.360 nan 0.000 0.416 341 T N -0.135 114.285 114.554 -0.222 0.000 3.086 341 T HA 0.045 4.395 4.350 0.000 0.000 0.250 341 T C 1.400 175.907 174.700 -0.321 0.000 1.074 341 T CA -0.123 61.842 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 1.203 120.507 119.600 -0.494 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.968 177.818 176.300 -0.751 0.000 1.071 342 M CA 1.467 56.311 55.300 -0.760 0.000 1.103 342 M CB -1.018 30.789 32.600 -1.322 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.025 120.782 121.223 -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 -1.144 40.805 42.059 -0.183 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.586 122.122 122.820 -0.187 0.000 1.933 344 A HA -0.215 4.105 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 1.838 53.804 52.037 -0.118 0.000 0.628 344 A CB -0.785 18.145 19.000 -0.117 0.000 0.814 344 A HN 0.650 nan 8.150 nan 0.000 0.444 345 N N 0.165 118.788 118.700 -0.129 0.000 2.106 345 N HA -0.120 4.620 4.740 0.000 0.000 0.188 345 N C 1.820 177.308 175.510 -0.037 0.000 1.029 345 N CA 1.724 54.721 53.050 -0.088 0.000 0.848 345 N CB -0.515 37.902 38.487 -0.117 0.000 1.007 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.391 121.288 119.914 -0.029 0.000 2.295 346 V HA -0.201 3.919 4.120 0.000 0.000 0.246 346 V C 2.277 178.390 176.094 0.032 0.000 1.049 346 V CA 1.835 64.158 62.300 0.038 0.000 1.024 346 V CB -1.022 30.862 31.823 0.103 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.350 114.209 114.554 0.009 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.838 174.700 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 0.769 116.466 115.700 -0.005 0.000 2.368 348 S HA -0.054 4.416 4.470 0.000 0.000 0.224 348 S C 2.333 176.933 174.600 0.000 0.000 1.029 348 S CA 0.681 58.872 58.200 -0.015 0.000 0.988 348 S CB -0.432 62.749 63.200 -0.031 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.024 121.965 119.914 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 1.644 64.022 62.300 0.130 0.000 1.036 349 V CB -0.598 31.321 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 -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.430 178.783 176.300 0.089 0.000 1.131 350 R CA 1.685 57.862 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 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.178 120.001 119.800 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 1.012 57.224 56.400 -0.314 0.000 0.801 352 E CB 0.054 29.460 29.700 -0.490 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 58.123 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 0.543 123.423 122.820 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 -2.321 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 -1.339 174.831 176.117 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 0.189 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 1.899 121.855 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.260 177.396 176.094 0.071 0.000 1.046 357 V CA 0.907 63.255 62.300 0.079 0.000 1.126 357 V CB 0.108 31.971 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.553 113.403 108.800 0.082 0.000 2.795 358 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 358 G C -1.581 173.334 174.900 0.025 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 1.237 178.498 177.300 -0.065 0.000 1.190 359 P CA 0.346 63.429 63.100 -0.027 0.000 0.781 359 P CB 0.578 32.259 31.700 -0.032 0.000 0.931 360 V N -0.964 118.870 119.914 -0.133 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.293 177.273 176.094 -0.190 0.000 1.081 360 V CA 0.633 62.776 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 2.392 122.365 119.950 0.039 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.681 174.140 175.800 0.035 0.000 1.112 361 F CA -2.345 55.679 58.000 0.042 0.000 1.192 361 F CB 0.296 39.333 39.000 0.062 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.126 0.000 1.230 362 P CA -1.404 61.776 63.100 0.133 0.000 0.788 362 P CB -0.078 31.674 31.700 0.087 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.044 178.388 177.300 0.073 0.000 1.182 363 P CA 1.490 64.638 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 3.823 112.666 108.800 0.072 0.000 2.155 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 364 G C 0.618 175.552 174.900 0.058 0.000 0.983 364 G CA 0.131 45.266 45.100 0.059 0.000 0.676 364 G HN 0.524 nan 8.290 nan 0.000 0.528 365 M N -0.789 118.849 119.600 0.063 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.512 176.861 176.300 0.082 0.000 0.487 365 M CA 0.887 56.202 55.300 0.025 0.000 0.553 365 M CB -2.557 30.029 32.600 -0.024 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.066 119.816 118.700 0.083 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.101 176.682 175.510 0.117 0.000 1.310 366 N CA 0.498 53.606 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 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.213 125.507 121.300 -0.009 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.400 177.915 176.519 -0.006 0.000 1.206 367 W CA 1.274 58.607 57.345 -0.021 0.000 1.284 367 W CB -0.278 29.177 29.460 -0.008 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.207 115.757 114.554 -0.007 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.077 175.684 174.700 -0.156 0.000 1.035 368 T CA 2.174 64.230 62.100 -0.073 0.000 1.151 368 T CB -0.592 68.335 68.868 0.098 0.000 0.862 368 T HN 0.073 nan 8.240 nan 0.000 0.438 369 D N 0.735 121.081 120.400 -0.090 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.099 178.307 176.300 -0.153 0.000 0.987 369 D CA 0.554 54.509 54.000 -0.075 0.000 0.829 369 D CB -0.502 40.290 40.800 -0.012 0.000 0.961 369 D HN 0.269 nan 8.370 nan 0.000 0.460 370 L N 0.097 121.164 121.223 -0.260 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.267 178.793 176.870 -0.573 0.000 1.071 370 L CA 0.870 55.496 54.840 -0.357 0.000 0.745 370 L CB -0.109 41.693 42.059 -0.428 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.833 119.165 120.570 -0.953 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.206 178.136 176.117 -0.312 0.000 1.160 371 I CA 1.532 62.337 61.300 -0.825 0.000 1.445 371 I CB -0.234 37.166 38.000 -1.000 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.260 115.680 114.554 -0.223 0.000 2.777 372 T HA -0.038 4.312 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 1.191 63.244 62.100 -0.079 0.000 1.141 372 T CB -0.190 68.652 68.868 -0.043 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.844 119.524 118.700 -0.033 0.000 2.886 373 N HA 0.143 4.883 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 0.315 38.807 38.487 0.009 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.219 122.461 120.300 -0.097 0.000 2.623 374 Y HA -0.013 4.537 4.550 0.000 0.000 0.341 374 Y C 0.911 176.773 175.900 -0.065 0.000 1.292 374 Y CA -0.644 57.397 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 0.220 nan 8.280 nan 0.000 0.440 375 S N 2.701 118.432 115.700 0.052 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.827 172.687 174.600 -0.143 0.000 1.342 375 S CA -1.198 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 1.845 179.069 177.300 -0.126 0.000 1.153 376 P CA 1.386 64.390 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 -0.797 114.846 115.700 -0.094 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.538 174.600 -0.093 0.000 1.032 377 S CA 1.113 59.258 58.200 -0.092 0.000 1.005 377 S CB -0.541 62.602 63.200 -0.095 0.000 0.867 377 S HN -0.006 nan 8.310 nan 0.000 0.449 378 R N 0.757 121.229 120.500 -0.046 0.000 2.096 378 R HA -0.085 4.255 4.340 0.000 0.000 0.235 378 R C 2.450 178.883 176.300 0.222 0.000 1.127 378 R CA 1.534 57.682 56.100 0.080 0.000 0.968 378 R CB -0.650 29.799 30.300 0.249 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.016 121.236 120.200 0.033 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.123 177.723 176.600 0.001 0.000 0.985 379 E CA 1.338 57.706 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 0.453 120.833 120.400 -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 0.727 54.725 54.000 -0.004 0.000 0.829 380 D CB -0.402 40.376 40.800 -0.037 0.000 0.961 380 D HN 0.216 nan 8.370 nan 0.000 0.460 381 N N 0.613 119.356 118.700 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 -0.184 38.214 38.487 -0.148 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.492 122.949 121.223 0.389 0.000 2.046 382 L HA -0.210 4.130 4.340 0.000 0.000 0.208 382 L C 2.594 179.420 176.870 -0.074 0.000 1.077 382 L CA 1.443 56.340 54.840 0.094 0.000 0.747 382 L CB -0.382 41.642 42.059 -0.057 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 -0.268 4.072 4.340 0.000 0.000 0.200 383 Q C 2.312 178.539 176.000 0.378 0.000 0.974 383 Q CA 1.540 57.457 55.803 0.190 0.000 0.840 383 Q CB -0.022 28.812 28.738 0.160 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.313 120.500 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 1.499 57.858 56.100 0.431 0.000 0.952 384 R CB -0.301 30.210 30.300 0.353 0.000 0.850 384 R HN 0.228 nan 8.270 nan 0.000 0.433 385 V N 0.418 120.521 119.914 0.315 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.958 178.291 176.094 0.399 0.000 1.051 385 V CA 1.673 64.159 62.300 0.310 0.000 1.048 385 V CB -0.365 31.657 31.823 0.332 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.176 119.878 119.950 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 0.107 0.000 1.094 386 F CA 1.379 59.456 58.000 0.127 0.000 1.290 386 F CB -0.302 38.836 39.000 0.230 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.203 114.629 114.554 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 1.147 63.465 62.100 0.364 0.000 1.142 387 T CB -0.506 68.620 68.868 0.430 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.647 121.633 119.914 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 1.575 63.901 62.300 0.045 0.000 1.035 388 V CB -1.180 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 -0.317 122.513 122.820 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 2.278 54.282 52.037 -0.055 0.000 0.628 389 A CB -0.630 18.312 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 2.402 390 S HA -0.020 4.450 4.470 0.000 0.000 0.229 390 S C 1.731 176.294 174.600 -0.062 0.000 1.021 390 S CA 1.186 59.265 58.200 -0.202 0.000 0.974 390 S CB -0.392 62.576 63.200 -0.386 0.000 0.800 390 S HN 0.552 nan 8.310 nan 0.000 0.484 391 I N 1.160 121.729 120.570 -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 62.316 61.300 0.048 0.000 1.397 391 I CB -0.232 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 0.876 121.357 120.500 -0.033 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.152 178.424 176.300 -0.047 0.000 1.131 392 R CA 1.779 57.852 56.100 -0.046 0.000 0.960 392 R CB -0.122 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 0.473 116.138 115.700 -0.059 0.000 2.595 393 S HA -0.060 4.410 4.470 0.000 0.000 0.235 393 S C 1.505 176.077 174.600 -0.046 0.000 0.974 393 S CA 0.850 59.013 58.200 -0.062 0.000 0.942 393 S CB -0.037 63.108 63.200 -0.093 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.068 119.512 119.600 -0.034 0.000 2.447 394 M HA 0.151 4.631 4.480 0.000 0.000 0.264 394 M C 1.346 177.631 176.300 -0.026 0.000 1.095 394 M CA 1.091 56.376 55.300 -0.024 0.000 1.125 394 M CB 0.019 32.609 32.600 -0.016 0.000 1.389 394 M HN 0.287 nan 8.290 nan 0.000 0.459 395 L N -2.109 119.097 121.223 -0.028 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.025 176.883 176.870 -0.021 0.000 1.048 395 L CA -0.148 54.678 54.840 -0.023 0.000 0.887 395 L CB 0.971 43.016 42.059 -0.022 0.000 1.265 395 L HN -0.180 nan 8.230 nan 0.000 0.492 396 V N 1.362 121.260 119.914 -0.026 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.360 175.717 176.094 -0.028 0.000 1.018 396 V CA -0.655 61.631 62.300 -0.022 0.000 0.842 396 V CB 1.748 33.559 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