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 3kz4_1_L DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GLKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII 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 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.291 32.600 -0.515 0.000 1.302 2 D N 1.548 121.826 120.400 -0.204 0.000 2.203 2 D HA -0.142 4.498 4.640 0.000 0.000 0.199 2 D C 1.661 177.995 176.300 0.056 0.000 0.997 2 D CA 2.138 56.092 54.000 -0.076 0.000 0.863 2 D CB -1.186 39.618 40.800 0.006 0.000 0.928 2 D HN 0.346 nan 8.370 nan 0.000 0.458 3 V N 0.660 120.597 119.914 0.038 0.000 2.217 3 V HA -0.329 3.791 4.120 0.000 0.000 0.248 3 V C 2.507 178.650 176.094 0.083 0.000 1.050 3 V CA 1.921 64.269 62.300 0.081 0.000 1.007 3 V CB -1.071 30.791 31.823 0.065 0.000 0.639 3 V HN 0.239 nan 8.190 nan 0.000 0.452 4 L N -0.512 120.730 121.223 0.032 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.245 179.156 176.870 0.069 0.000 1.100 4 L CA 2.842 57.696 54.840 0.023 0.000 0.819 4 L CB -1.246 40.795 42.059 -0.030 0.000 0.913 4 L HN 0.530 nan 8.230 nan 0.000 0.446 5 Y N 0.404 120.683 120.300 -0.034 0.000 1.956 5 Y HA -0.397 4.153 4.550 0.000 0.000 0.258 5 Y C 2.767 178.701 175.900 0.058 0.000 1.152 5 Y CA 2.311 60.408 58.100 -0.005 0.000 1.093 5 Y CB -1.157 37.292 38.460 -0.020 0.000 0.945 5 Y HN 0.375 nan 8.280 nan 0.000 0.488 6 S N 0.828 116.523 115.700 -0.009 0.000 2.393 6 S HA -0.327 4.143 4.470 0.000 0.000 0.235 6 S C 2.047 176.650 174.600 0.005 0.000 1.061 6 S CA 2.236 60.453 58.200 0.028 0.000 1.129 6 S CB -1.131 62.199 63.200 0.216 0.000 1.011 6 S HN 0.569 nan 8.310 nan 0.000 0.436 7 L N 0.893 122.138 121.223 0.037 0.000 2.230 7 L HA -0.246 4.094 4.340 0.000 0.000 0.217 7 L C 2.271 179.163 176.870 0.037 0.000 1.090 7 L CA 1.194 56.073 54.840 0.065 0.000 0.771 7 L CB -0.896 41.211 42.059 0.081 0.000 0.892 7 L HN 0.269 nan 8.230 nan 0.000 0.438 8 S N -0.483 115.183 115.700 -0.056 0.000 2.346 8 S HA -0.058 4.412 4.470 0.000 0.000 0.204 8 S C 1.792 176.338 174.600 -0.091 0.000 1.008 8 S CA 0.375 58.529 58.200 -0.078 0.000 0.925 8 S CB -0.104 63.027 63.200 -0.114 0.000 0.903 8 S HN 0.163 nan 8.310 nan 0.000 0.537 9 K N 1.679 121.939 120.400 -0.234 0.000 2.366 9 K HA -0.094 4.226 4.320 0.000 0.000 0.202 9 K C 1.777 178.438 176.600 0.102 0.000 1.045 9 K CA 1.488 57.692 56.287 -0.139 0.000 0.934 9 K CB -0.786 31.503 32.500 -0.352 0.000 0.746 9 K HN 0.272 nan 8.250 nan 0.000 0.470 10 T N 0.643 115.280 114.554 0.137 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.594 176.324 174.700 0.049 0.000 1.053 10 T CA 1.654 63.836 62.100 0.136 0.000 1.158 10 T CB -0.179 68.750 68.868 0.102 0.000 0.863 10 T HN 0.151 nan 8.240 nan 0.000 0.413 11 L N 0.804 122.042 121.223 0.026 0.000 2.017 11 L HA -0.092 4.248 4.340 0.000 0.000 0.208 11 L C 2.717 179.566 176.870 -0.034 0.000 1.073 11 L CA 1.473 56.303 54.840 -0.018 0.000 0.745 11 L CB -0.639 41.428 42.059 0.013 0.000 0.894 11 L HN 0.228 nan 8.230 nan 0.000 0.432 12 K N 0.809 121.197 120.400 -0.020 0.000 1.978 12 K HA -0.238 4.082 4.320 0.000 0.000 0.214 12 K C 1.452 178.041 176.600 -0.019 0.000 1.049 12 K CA 2.213 58.487 56.287 -0.023 0.000 0.939 12 K CB -0.207 32.279 32.500 -0.024 0.000 0.721 12 K HN 0.110 nan 8.250 nan 0.000 0.441 13 D N -0.236 120.167 120.400 0.005 0.000 2.411 13 D HA -0.074 4.566 4.640 0.000 0.000 0.226 13 D C 0.815 177.109 176.300 -0.011 0.000 0.988 13 D CA 0.741 54.754 54.000 0.022 0.000 0.938 13 D CB 0.251 41.108 40.800 0.094 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.293 122.497 122.820 -0.051 0.000 2.106 14 A HA 0.135 4.455 4.320 0.000 0.000 0.218 14 A C 1.917 179.432 177.584 -0.116 0.000 1.718 14 A CA 0.071 52.033 52.037 -0.125 0.000 0.768 14 A CB -0.238 18.636 19.000 -0.209 0.000 1.321 14 A HN 0.074 nan 8.150 nan 0.000 0.567 15 R N -0.024 120.416 120.500 -0.101 0.000 2.371 15 R HA -0.148 4.192 4.340 0.000 0.000 0.226 15 R C 0.395 176.663 176.300 -0.052 0.000 1.132 15 R CA 1.663 57.717 56.100 -0.078 0.000 1.027 15 R CB -0.147 30.120 30.300 -0.054 0.000 0.848 15 R HN 0.525 nan 8.270 nan 0.000 0.479 16 D N -0.453 119.919 120.400 -0.046 0.000 2.490 16 D HA -0.009 4.631 4.640 0.000 0.000 0.244 16 D C 0.706 176.991 176.300 -0.026 0.000 0.979 16 D CA 0.707 54.689 54.000 -0.029 0.000 0.924 16 D CB 0.165 40.952 40.800 -0.021 0.000 1.075 16 D HN 0.154 nan 8.370 nan 0.000 0.488 17 K N 0.638 121.019 120.400 -0.031 0.000 2.469 17 K HA 0.267 4.587 4.320 0.000 0.000 0.201 17 K C 0.019 176.607 176.600 -0.021 0.000 1.028 17 K CA 0.125 56.398 56.287 -0.023 0.000 1.170 17 K CB 0.726 33.214 32.500 -0.021 0.000 0.874 17 K HN 0.127 nan 8.250 nan 0.000 0.507 18 I N 1.549 122.101 120.570 -0.030 0.000 2.521 18 I HA 0.155 4.325 4.170 0.000 0.000 0.277 18 I C -0.701 175.412 176.117 -0.005 0.000 1.054 18 I CA -0.964 60.327 61.300 -0.016 0.000 1.117 18 I CB 1.414 39.373 38.000 -0.067 0.000 1.217 18 I HN -0.251 nan 8.210 nan 0.000 0.469 19 V N 0.601 120.526 119.914 0.020 0.000 3.114 19 V HA 0.451 4.571 4.120 0.000 0.000 0.308 19 V C -0.025 176.091 176.094 0.037 0.000 1.168 19 V CA -1.130 61.182 62.300 0.019 0.000 1.015 19 V CB 1.858 33.685 31.823 0.007 0.000 1.050 19 V HN 0.661 nan 8.190 nan 0.000 0.433 20 E N 0.869 121.089 120.200 0.032 0.000 2.918 20 E HA 0.289 4.639 4.350 0.000 0.000 0.232 20 E C 1.029 177.647 176.600 0.030 0.000 1.073 20 E CA 1.538 57.959 56.400 0.036 0.000 0.949 20 E CB -0.631 29.084 29.700 0.025 0.000 0.937 20 E HN 1.390 nan 8.360 nan 0.000 0.536 21 G N 3.061 111.882 108.800 0.035 0.000 2.906 21 G HA2 -0.272 3.688 3.960 0.000 0.000 0.196 21 G HA3 -0.272 3.688 3.960 0.000 0.000 0.196 21 G C 0.431 175.346 174.900 0.025 0.000 2.215 21 G CA -0.204 44.910 45.100 0.024 0.000 1.518 21 G HN 0.746 nan 8.290 nan 0.000 0.495 22 T N 2.654 117.224 114.554 0.026 0.000 2.770 22 T HA 0.105 4.455 4.350 0.000 0.000 0.287 22 T C 0.880 175.601 174.700 0.035 0.000 1.025 22 T CA 0.798 62.914 62.100 0.026 0.000 1.143 22 T CB -0.299 68.585 68.868 0.025 0.000 1.077 22 T HN 0.672 nan 8.240 nan 0.000 0.476 23 L N 5.156 126.398 121.223 0.032 0.000 2.417 23 L HA 0.193 4.533 4.340 0.000 0.000 0.268 23 L C 1.429 178.349 176.870 0.083 0.000 1.158 23 L CA -0.735 54.135 54.840 0.051 0.000 0.819 23 L CB 0.244 42.325 42.059 0.036 0.000 1.112 23 L HN 0.843 nan 8.230 nan 0.000 0.458 24 Y N 2.335 122.612 120.300 -0.037 0.000 2.114 24 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 24 Y C 2.604 178.493 175.900 -0.018 0.000 1.165 24 Y CA 1.836 59.913 58.100 -0.038 0.000 1.148 24 Y CB -0.338 38.087 38.460 -0.059 0.000 0.972 24 Y HN 0.757 nan 8.280 nan 0.000 0.504 25 S N 0.244 115.919 115.700 -0.041 0.000 2.504 25 S HA -0.238 4.232 4.470 0.000 0.000 0.257 25 S C 1.239 175.759 174.600 -0.134 0.000 0.986 25 S CA 1.414 59.540 58.200 -0.123 0.000 0.965 25 S CB -0.585 62.602 63.200 -0.022 0.000 0.744 25 S HN 0.607 nan 8.310 nan 0.000 0.523 26 N N 0.963 119.597 118.700 -0.110 0.000 2.280 26 N HA 0.132 4.872 4.740 0.000 0.000 0.192 26 N C 1.077 176.525 175.510 -0.104 0.000 1.109 26 N CA 0.946 53.949 53.050 -0.078 0.000 0.855 26 N CB 1.054 39.519 38.487 -0.037 0.000 0.974 26 N HN 0.638 nan 8.380 nan 0.000 0.482 27 V N -3.163 116.634 119.914 -0.196 0.000 3.392 27 V HA 0.180 4.300 4.120 0.000 0.000 0.294 27 V C 1.947 177.855 176.094 -0.310 0.000 1.561 27 V CA 0.385 62.571 62.300 -0.191 0.000 1.056 27 V CB 0.059 31.817 31.823 -0.108 0.000 0.882 27 V HN 0.076 nan 8.190 nan 0.000 0.440 28 S N 1.442 116.832 115.700 -0.517 0.000 2.359 28 S HA -0.308 4.162 4.470 0.000 0.000 0.223 28 S C 1.510 175.991 174.600 -0.198 0.000 1.039 28 S CA 2.151 60.041 58.200 -0.516 0.000 1.042 28 S CB -0.926 62.005 63.200 -0.448 0.000 0.915 28 S HN 0.635 nan 8.310 nan 0.000 0.439 29 D N 1.026 121.345 120.400 -0.135 0.000 2.309 29 D HA 0.006 4.646 4.640 0.000 0.000 0.212 29 D C 1.742 178.010 176.300 -0.054 0.000 0.968 29 D CA 0.767 54.730 54.000 -0.062 0.000 0.882 29 D CB -0.197 40.587 40.800 -0.027 0.000 0.918 29 D HN 0.390 nan 8.370 nan 0.000 0.503 30 L N 0.591 121.772 121.223 -0.071 0.000 2.185 30 L HA -0.035 4.305 4.340 0.000 0.000 0.198 30 L C 2.008 178.859 176.870 -0.033 0.000 1.079 30 L CA 0.783 55.588 54.840 -0.058 0.000 0.780 30 L CB -0.519 41.511 42.059 -0.049 0.000 0.955 30 L HN -0.206 nan 8.230 nan 0.000 0.462 31 I N 0.237 120.799 120.570 -0.012 0.000 2.093 31 I HA -0.388 3.782 4.170 0.000 0.000 0.239 31 I C 2.549 178.735 176.117 0.115 0.000 1.026 31 I CA 1.482 62.835 61.300 0.088 0.000 1.295 31 I CB -1.844 36.251 38.000 0.158 0.000 1.007 31 I HN 0.441 nan 8.210 nan 0.000 0.401 32 Q N 0.319 120.152 119.800 0.055 0.000 1.914 32 Q HA -0.346 3.994 4.340 0.000 0.000 0.222 32 Q C 2.162 178.156 176.000 -0.011 0.000 1.031 32 Q CA 2.730 58.549 55.803 0.027 0.000 0.886 32 Q CB -0.956 27.781 28.738 -0.000 0.000 0.982 32 Q HN 0.646 nan 8.270 nan 0.000 0.417 33 Q N 0.143 119.899 119.800 -0.074 0.000 2.124 33 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 33 Q C 1.794 177.718 176.000 -0.126 0.000 1.015 33 Q CA 2.392 58.092 55.803 -0.171 0.000 0.890 33 Q CB -0.898 27.614 28.738 -0.378 0.000 0.966 33 Q HN 0.350 nan 8.270 nan 0.000 0.412 34 F N 1.122 120.952 119.950 -0.199 0.000 2.000 34 F HA -0.313 4.214 4.527 -0.000 0.000 0.296 34 F C 1.910 177.632 175.800 -0.130 0.000 1.159 34 F CA 2.429 60.325 58.000 -0.173 0.000 1.183 34 F CB -1.034 37.880 39.000 -0.144 0.000 0.959 34 F HN 0.253 nan 8.300 nan 0.000 0.490 35 N N 0.403 118.993 118.700 -0.184 0.000 2.058 35 N HA -0.374 4.366 4.740 0.000 0.000 0.200 35 N C 1.856 177.210 175.510 -0.260 0.000 1.033 35 N CA 2.088 54.993 53.050 -0.242 0.000 0.880 35 N CB -1.077 37.391 38.487 -0.031 0.000 1.069 35 N HN 0.452 nan 8.380 nan 0.000 0.461 36 Q N 1.134 120.835 119.800 -0.164 0.000 2.188 36 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 36 Q C 2.015 177.904 176.000 -0.185 0.000 1.018 36 Q CA 2.244 57.962 55.803 -0.142 0.000 0.910 36 Q CB -0.556 28.112 28.738 -0.117 0.000 0.979 36 Q HN 0.541 nan 8.270 nan 0.000 0.413 37 M N -0.544 118.900 119.600 -0.260 0.000 2.200 37 M HA -0.192 4.288 4.480 0.000 0.000 0.261 37 M C 1.980 178.133 176.300 -0.244 0.000 1.074 37 M CA 2.402 57.548 55.300 -0.257 0.000 1.098 37 M CB -0.367 32.035 32.600 -0.329 0.000 1.268 37 M HN 0.426 nan 8.290 nan 0.000 0.432 38 I N 0.733 121.097 120.570 -0.344 0.000 2.178 38 I HA -0.452 3.718 4.170 0.000 0.000 0.243 38 I C 2.345 178.409 176.117 -0.088 0.000 1.019 38 I CA 2.182 63.372 61.300 -0.184 0.000 1.294 38 I CB -1.126 36.741 38.000 -0.222 0.000 0.996 38 I HN 0.487 nan 8.210 nan 0.000 0.415 39 I N 0.481 120.983 120.570 -0.115 0.000 2.052 39 I HA -0.338 3.832 4.170 0.000 0.000 0.235 39 I C 2.668 178.712 176.117 -0.122 0.000 1.046 39 I CA 2.340 63.588 61.300 -0.086 0.000 1.308 39 I CB -1.037 36.911 38.000 -0.087 0.000 1.031 39 I HN 0.291 nan 8.210 nan 0.000 0.395 40 T N 1.178 115.627 114.554 -0.174 0.000 2.714 40 T HA -0.234 4.116 4.350 0.000 0.000 0.268 40 T C 1.667 176.165 174.700 -0.338 0.000 1.036 40 T CA 1.463 63.402 62.100 -0.269 0.000 1.148 40 T CB -0.168 68.516 68.868 -0.307 0.000 0.856 40 T HN 0.159 nan 8.240 nan 0.000 0.462 41 M N 1.963 121.399 119.600 -0.274 0.000 2.294 41 M HA 0.087 4.566 4.480 0.000 0.000 0.257 41 M C 1.039 177.205 176.300 -0.224 0.000 1.151 41 M CA 0.593 55.687 55.300 -0.344 0.000 1.088 41 M CB -1.589 30.787 32.600 -0.374 0.000 1.168 41 M HN 0.355 nan 8.290 nan 0.000 0.463 42 N N 1.586 120.268 118.700 -0.029 0.000 1.935 42 N HA -0.095 4.645 4.740 0.000 0.000 0.304 42 N C 0.848 176.411 175.510 0.088 0.000 1.286 42 N CA 1.299 54.457 53.050 0.181 0.000 0.798 42 N CB 0.096 38.758 38.487 0.291 0.000 1.028 42 N HN 0.713 nan 8.380 nan 0.000 0.494 43 G N 1.790 110.673 108.800 0.137 0.000 2.481 43 G HA2 -0.221 3.739 3.960 0.000 0.000 0.200 43 G HA3 -0.221 3.739 3.960 0.000 0.000 0.200 43 G C -0.249 174.722 174.900 0.118 0.000 1.012 43 G CA -0.418 44.740 45.100 0.098 0.000 0.676 43 G HN 0.678 nan 8.290 nan 0.000 0.488 44 N N 1.807 120.580 118.700 0.122 0.000 2.479 44 N HA 0.452 5.192 4.740 0.000 0.000 0.285 44 N C -0.571 175.155 175.510 0.360 0.000 1.075 44 N CA 0.044 53.217 53.050 0.204 0.000 0.967 44 N CB 1.362 40.015 38.487 0.277 0.000 1.137 44 N HN 0.548 nan 8.380 nan 0.000 0.472 45 E N 1.034 121.413 120.200 0.299 0.000 2.214 45 E HA 0.468 4.818 4.350 0.000 0.000 0.274 45 E C -0.922 175.882 176.600 0.341 0.000 0.977 45 E CA -0.429 56.208 56.400 0.395 0.000 0.827 45 E CB 1.320 31.152 29.700 0.220 0.000 1.130 45 E HN 0.319 nan 8.360 nan 0.000 0.394 46 F N 0.813 120.964 119.950 0.335 0.000 2.593 46 F HA 0.356 4.883 4.527 0.000 0.000 0.320 46 F C -0.188 175.860 175.800 0.413 0.000 1.060 46 F CA -0.748 57.478 58.000 0.376 0.000 0.940 46 F CB 2.143 41.435 39.000 0.488 0.000 1.268 46 F HN 0.277 nan 8.300 nan 0.000 0.475 47 Q N 1.139 121.207 119.800 0.447 0.000 2.305 47 Q HA 0.627 4.967 4.340 0.000 0.000 0.271 47 Q C -1.486 174.704 176.000 0.318 0.000 1.046 47 Q CA -0.643 55.356 55.803 0.326 0.000 0.798 47 Q CB 2.256 31.084 28.738 0.149 0.000 1.286 47 Q HN 0.817 nan 8.270 nan 0.000 0.435 48 T N 0.339 115.092 114.554 0.333 0.000 2.916 48 T HA 0.881 5.231 4.350 0.000 0.000 0.298 48 T C 0.187 174.968 174.700 0.135 0.000 1.031 48 T CA 0.199 62.438 62.100 0.231 0.000 0.993 48 T CB 1.605 70.646 68.868 0.288 0.000 1.045 48 T HN 1.117 nan 8.240 nan 0.000 0.454 49 G N 0.961 109.795 108.800 0.056 0.000 2.428 49 G HA2 0.426 4.386 3.960 0.000 0.000 0.202 49 G HA3 0.426 4.386 3.960 0.000 0.000 0.202 49 G C 0.338 175.247 174.900 0.014 0.000 1.247 49 G CA 0.663 45.769 45.100 0.011 0.000 1.020 49 G HN 2.513 nan 8.290 nan 0.000 0.529 50 G N -0.554 108.249 108.800 0.005 0.000 3.700 50 G HA2 0.030 3.990 3.960 0.000 0.000 0.211 50 G HA3 0.030 3.990 3.960 0.000 0.000 0.211 50 G C 0.923 175.832 174.900 0.014 0.000 1.777 50 G CA 0.535 45.643 45.100 0.013 0.000 1.460 50 G HN 2.206 nan 8.290 nan 0.000 0.615 51 I N 3.541 124.120 120.570 0.015 0.000 2.906 51 I HA 0.338 4.508 4.170 0.000 0.000 0.302 51 I C 1.454 177.591 176.117 0.033 0.000 1.220 51 I CA 1.964 63.279 61.300 0.024 0.000 1.441 51 I CB -0.002 38.014 38.000 0.027 0.000 1.336 51 I HN 2.313 nan 8.210 nan 0.000 0.565 52 G N 6.511 115.339 108.800 0.046 0.000 2.601 52 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 52 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 52 G C -0.030 174.914 174.900 0.073 0.000 1.289 52 G CA 0.042 45.182 45.100 0.067 0.000 0.920 52 G HN 0.798 nan 8.290 nan 0.000 0.571 53 N N 0.607 119.376 118.700 0.115 0.000 3.245 53 N HA 0.335 5.075 4.740 0.000 0.000 0.296 53 N C -0.551 175.068 175.510 0.182 0.000 1.254 53 N CA 0.132 53.263 53.050 0.134 0.000 1.190 53 N CB 0.596 39.168 38.487 0.142 0.000 1.460 53 N HN 0.521 nan 8.380 nan 0.000 0.538 54 L N 1.883 123.139 121.223 0.056 0.000 2.406 54 L HA 0.515 4.855 4.340 0.000 0.000 0.270 54 L C -2.536 174.309 176.870 -0.040 0.000 0.982 54 L CA -1.756 53.037 54.840 -0.080 0.000 0.843 54 L CB 1.726 43.661 42.059 -0.206 0.000 1.225 54 L HN 0.037 nan 8.230 nan 0.000 0.412 55 P HA 0.108 nan 4.420 nan 0.000 0.267 55 P C -0.730 176.569 177.300 -0.002 0.000 1.195 55 P CA 0.473 63.574 63.100 0.001 0.000 0.773 55 P CB 0.384 32.094 31.700 0.016 0.000 0.837 56 I N 2.411 122.978 120.570 -0.005 0.000 2.442 56 I HA 0.286 4.456 4.170 0.000 0.000 0.279 56 I C 0.733 176.818 176.117 -0.052 0.000 1.081 56 I CA -0.473 60.830 61.300 0.005 0.000 1.197 56 I CB 0.457 38.463 38.000 0.009 0.000 1.394 56 I HN 0.184 nan 8.210 nan 0.000 0.488 57 R N 3.651 124.096 120.500 -0.092 0.000 2.297 57 R HA 0.343 4.683 4.340 0.000 0.000 0.308 57 R C -0.473 175.456 176.300 -0.618 0.000 1.029 57 R CA -0.506 55.341 56.100 -0.421 0.000 0.929 57 R CB 0.897 30.797 30.300 -0.667 0.000 1.046 57 R HN 0.410 nan 8.270 nan 0.000 0.461 58 N N 2.460 120.809 118.700 -0.585 0.000 2.456 58 N HA 0.305 5.045 4.740 0.000 0.000 0.288 58 N C -1.672 173.548 175.510 -0.483 0.000 1.059 58 N CA -0.155 52.693 53.050 -0.338 0.000 0.946 58 N CB 0.806 39.240 38.487 -0.088 0.000 1.150 58 N HN 0.309 nan 8.380 nan 0.000 0.479 59 W N 1.135 122.569 121.300 0.223 0.000 2.683 59 W HA 0.525 5.185 4.660 -0.000 0.000 0.329 59 W C -0.313 176.377 176.519 0.285 0.000 1.037 59 W CA -0.729 56.711 57.345 0.159 0.000 1.232 59 W CB 0.702 30.131 29.460 -0.051 0.000 1.390 59 W HN 0.176 nan 8.180 nan 0.000 0.465 60 N N 1.703 120.633 118.700 0.382 0.000 2.404 60 N HA 0.637 5.377 4.740 0.000 0.000 0.297 60 N C -1.461 174.255 175.510 0.344 0.000 1.163 60 N CA -0.541 52.761 53.050 0.420 0.000 0.864 60 N CB 1.823 40.448 38.487 0.231 0.000 1.247 60 N HN 0.144 nan 8.380 nan 0.000 0.510 61 F N -0.217 119.893 119.950 0.267 0.000 2.599 61 F HA 0.341 4.868 4.527 -0.000 0.000 0.311 61 F C -0.075 175.881 175.800 0.260 0.000 1.076 61 F CA -0.956 57.284 58.000 0.399 0.000 0.937 61 F CB 1.750 40.884 39.000 0.224 0.000 1.282 61 F HN 0.413 nan 8.300 nan 0.000 0.460 62 D N 0.964 121.656 120.400 0.486 0.000 4.013 62 D HA -0.001 4.639 4.640 0.000 0.000 0.194 62 D C -1.806 174.458 176.300 -0.059 0.000 1.367 62 D CA -0.090 54.001 54.000 0.152 0.000 1.349 62 D CB -1.159 39.643 40.800 0.004 0.000 1.143 62 D HN 0.150 nan 8.370 nan 0.000 0.868 63 F N 1.315 121.323 119.950 0.097 0.000 2.420 63 F HA 0.659 5.186 4.527 -0.000 0.000 0.342 63 F C 1.687 177.511 175.800 0.041 0.000 1.113 63 F CA -0.256 57.784 58.000 0.067 0.000 1.059 63 F CB 1.659 40.728 39.000 0.115 0.000 1.128 63 F HN 0.125 nan 8.300 nan 0.000 0.475 64 G N 3.061 111.934 108.800 0.121 0.000 2.630 64 G HA2 0.274 4.234 3.960 0.000 0.000 0.236 64 G HA3 0.274 4.234 3.960 0.000 0.000 0.236 64 G C 0.440 175.410 174.900 0.117 0.000 1.248 64 G CA -0.521 44.631 45.100 0.086 0.000 0.844 64 G HN 0.611 nan 8.290 nan 0.000 0.588 65 L N -0.510 120.765 121.223 0.087 0.000 2.788 65 L HA 0.437 4.777 4.340 0.000 0.000 0.151 65 L C 1.102 178.051 176.870 0.131 0.000 1.548 65 L CA -0.505 54.394 54.840 0.098 0.000 2.184 65 L CB -0.188 41.912 42.059 0.068 0.000 2.730 65 L HN 0.337 nan 8.230 nan 0.000 0.588 66 L N -1.835 119.480 121.223 0.154 0.000 2.426 66 L HA 0.648 4.988 4.340 0.000 0.000 0.260 66 L C -0.176 176.810 176.870 0.193 0.000 1.233 66 L CA -0.710 54.255 54.840 0.208 0.000 1.267 66 L CB 1.310 43.535 42.059 0.276 0.000 1.814 66 L HN 0.454 nan 8.230 nan 0.000 0.561 67 G N -1.230 107.719 108.800 0.249 0.000 2.591 67 G HA2 0.498 4.458 3.960 0.000 0.000 0.306 67 G HA3 0.498 4.458 3.960 0.000 0.000 0.306 67 G C -0.225 174.641 174.900 -0.058 0.000 1.334 67 G CA 0.043 45.181 45.100 0.064 0.000 0.981 67 G HN 0.568 nan 8.290 nan 0.000 0.491 68 T N -2.178 112.278 114.554 -0.164 0.000 3.084 68 T HA 0.147 4.497 4.350 0.000 0.000 0.270 68 T C 1.828 176.185 174.700 -0.571 0.000 1.008 68 T CA 0.868 62.744 62.100 -0.373 0.000 0.900 68 T CB 0.031 68.859 68.868 -0.068 0.000 1.084 68 T HN 0.623 nan 8.240 nan 0.000 0.538 69 T N 2.005 116.325 114.554 -0.389 0.000 2.577 69 T HA 0.184 4.534 4.350 0.000 0.000 0.241 69 T C 0.974 175.441 174.700 -0.389 0.000 1.163 69 T CA -0.196 61.715 62.100 -0.314 0.000 1.401 69 T CB -1.104 67.643 68.868 -0.201 0.000 0.956 69 T HN 0.312 nan 8.240 nan 0.000 0.397 70 L N 1.925 122.939 121.223 -0.348 0.000 2.706 70 L HA -0.001 4.339 4.340 0.000 0.000 0.282 70 L C 0.043 176.725 176.870 -0.314 0.000 1.219 70 L CA -0.050 54.611 54.840 -0.298 0.000 0.935 70 L CB -0.005 41.874 42.059 -0.299 0.000 1.204 70 L HN 0.399 nan 8.230 nan 0.000 0.491 71 L N 4.613 125.729 121.223 -0.177 0.000 3.064 71 L HA 0.290 4.630 4.340 0.000 0.000 0.233 71 L C -0.444 176.417 176.870 -0.014 0.000 1.333 71 L CA 0.436 55.241 54.840 -0.059 0.000 1.140 71 L CB -0.431 41.619 42.059 -0.014 0.000 1.519 71 L HN 0.608 nan 8.230 nan 0.000 0.493 72 N N -0.013 118.660 118.700 -0.046 0.000 4.036 72 N HA 0.179 4.919 4.740 0.000 0.000 0.178 72 N C -1.093 174.387 175.510 -0.050 0.000 1.378 72 N CA -0.292 52.743 53.050 -0.025 0.000 0.851 72 N CB 0.642 39.116 38.487 -0.023 0.000 1.714 72 N HN 0.023 nan 8.380 nan 0.000 0.771 73 L N 1.902 123.105 121.223 -0.032 0.000 2.667 73 L HA -0.010 4.330 4.340 0.000 0.000 0.278 73 L C 0.527 177.407 176.870 0.016 0.000 1.217 73 L CA 0.624 55.452 54.840 -0.020 0.000 0.935 73 L CB -0.025 42.081 42.059 0.077 0.000 1.193 73 L HN 0.514 nan 8.230 nan 0.000 0.493 74 D N 3.298 123.713 120.400 0.025 0.000 2.163 74 D HA 0.297 4.937 4.640 0.000 0.000 0.248 74 D C 0.788 177.143 176.300 0.091 0.000 1.035 74 D CA -0.119 53.907 54.000 0.043 0.000 0.872 74 D CB 1.886 42.698 40.800 0.021 0.000 1.183 74 D HN 0.487 nan 8.370 nan 0.000 0.445 75 A N 3.883 126.739 122.820 0.061 0.000 1.923 75 A HA -0.415 3.905 4.320 0.000 0.000 0.222 75 A C 1.945 179.570 177.584 0.068 0.000 1.258 75 A CA 2.665 54.735 52.037 0.056 0.000 0.670 75 A CB -1.401 17.619 19.000 0.033 0.000 0.834 75 A HN 0.813 nan 8.150 nan 0.000 0.470 76 N N -1.925 116.815 118.700 0.068 0.000 2.184 76 N HA -0.247 4.493 4.740 0.000 0.000 0.190 76 N C 1.491 177.064 175.510 0.106 0.000 1.011 76 N CA 2.163 55.255 53.050 0.069 0.000 0.867 76 N CB -0.442 38.083 38.487 0.062 0.000 0.993 76 N HN 0.603 nan 8.380 nan 0.000 0.433 77 Y N 0.252 120.549 120.300 -0.006 0.000 2.200 77 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 77 Y C 2.062 177.956 175.900 -0.010 0.000 1.137 77 Y CA 1.256 59.352 58.100 -0.007 0.000 1.163 77 Y CB -0.557 37.898 38.460 -0.008 0.000 0.988 77 Y HN -0.044 nan 8.280 nan 0.000 0.518 78 V N 0.484 120.402 119.914 0.007 0.000 2.214 78 V HA -0.325 3.795 4.120 0.000 0.000 0.244 78 V C 2.383 178.409 176.094 -0.113 0.000 1.045 78 V CA 2.269 64.518 62.300 -0.086 0.000 0.993 78 V CB -0.890 30.927 31.823 -0.009 0.000 0.633 78 V HN 0.288 nan 8.190 nan 0.000 0.449 79 E N 0.830 121.000 120.200 -0.049 0.000 2.164 79 E HA -0.280 4.070 4.350 0.000 0.000 0.206 79 E C 2.293 178.863 176.600 -0.050 0.000 1.032 79 E CA 2.404 58.782 56.400 -0.037 0.000 0.832 79 E CB -0.808 28.886 29.700 -0.010 0.000 0.742 79 E HN 0.872 nan 8.360 nan 0.000 0.460 80 T N -2.296 112.217 114.554 -0.070 0.000 3.113 80 T HA 0.226 4.576 4.350 0.000 0.000 0.263 80 T C 1.637 176.276 174.700 -0.103 0.000 1.143 80 T CA 0.936 62.998 62.100 -0.064 0.000 1.090 80 T CB 0.213 69.051 68.868 -0.051 0.000 0.922 80 T HN 0.176 nan 8.240 nan 0.000 0.521 81 A N 1.636 124.352 122.820 -0.174 0.000 1.938 81 A HA 0.368 4.688 4.320 0.000 0.000 0.207 81 A C 2.447 179.955 177.584 -0.127 0.000 1.292 81 A CA 0.083 51.995 52.037 -0.208 0.000 0.700 81 A CB -0.291 18.483 19.000 -0.377 0.000 0.947 81 A HN 0.328 nan 8.150 nan 0.000 0.476 82 R N 0.428 120.864 120.500 -0.108 0.000 2.117 82 R HA -0.172 4.168 4.340 0.000 0.000 0.243 82 R C 2.036 178.334 176.300 -0.002 0.000 1.143 82 R CA 1.547 57.612 56.100 -0.058 0.000 0.968 82 R CB -0.323 29.953 30.300 -0.040 0.000 0.863 82 R HN 0.627 nan 8.270 nan 0.000 0.444 83 N N -0.032 118.675 118.700 0.012 0.000 2.289 83 N HA -0.111 4.629 4.740 0.000 0.000 0.184 83 N C 0.791 176.372 175.510 0.118 0.000 1.016 83 N CA 1.394 54.480 53.050 0.061 0.000 0.872 83 N CB 0.161 38.677 38.487 0.048 0.000 0.973 83 N HN 0.147 nan 8.380 nan 0.000 0.433 84 T N 0.380 114.992 114.554 0.097 0.000 3.051 84 T HA 0.233 4.583 4.350 0.000 0.000 0.255 84 T C 1.949 176.703 174.700 0.090 0.000 1.085 84 T CA -0.027 62.159 62.100 0.142 0.000 1.109 84 T CB 0.454 69.403 68.868 0.135 0.000 0.921 84 T HN 0.182 nan 8.240 nan 0.000 0.488 85 I N 1.213 121.802 120.570 0.032 0.000 2.333 85 I HA -0.059 4.111 4.170 0.000 0.000 0.246 85 I C 1.824 178.046 176.117 0.174 0.000 1.106 85 I CA 0.886 62.202 61.300 0.027 0.000 1.411 85 I CB -0.250 37.716 38.000 -0.055 0.000 1.082 85 I HN 0.060 nan 8.210 nan 0.000 0.420 86 D N 0.226 120.717 120.400 0.150 0.000 2.411 86 D HA -0.207 4.433 4.640 0.000 0.000 0.226 86 D C 1.527 177.982 176.300 0.259 0.000 0.988 86 D CA 1.158 55.259 54.000 0.169 0.000 0.938 86 D CB 0.031 40.910 40.800 0.132 0.000 0.883 86 D HN 0.407 nan 8.370 nan 0.000 0.525 87 Y N -0.742 119.656 120.300 0.164 0.000 2.479 87 Y HA 0.036 4.586 4.550 0.000 0.000 0.283 87 Y C 1.562 177.466 175.900 0.008 0.000 1.109 87 Y CA 0.375 58.533 58.100 0.097 0.000 1.239 87 Y CB -0.062 38.406 38.460 0.013 0.000 1.108 87 Y HN -0.211 nan 8.280 nan 0.000 0.548 88 F N -1.048 118.876 119.950 -0.045 0.000 2.234 88 F HA -0.086 4.441 4.527 0.000 0.000 0.296 88 F C 2.198 177.993 175.800 -0.008 0.000 1.089 88 F CA 1.045 59.010 58.000 -0.059 0.000 1.343 88 F CB -0.989 38.003 39.000 -0.013 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.189 120.209 119.914 0.178 0.000 2.222 89 V HA -0.334 3.786 4.120 0.000 0.000 0.240 89 V C 2.051 178.153 176.094 0.012 0.000 1.040 89 V CA 2.235 64.584 62.300 0.081 0.000 0.988 89 V CB -0.925 30.944 31.823 0.077 0.000 0.633 89 V HN 0.176 nan 8.190 nan 0.000 0.452 90 D N -0.919 119.504 120.400 0.039 0.000 2.369 90 D HA -0.227 4.413 4.640 0.000 0.000 0.213 90 D C 1.546 177.790 176.300 -0.094 0.000 0.982 90 D CA 1.110 55.136 54.000 0.043 0.000 0.931 90 D CB -0.116 40.776 40.800 0.153 0.000 0.889 90 D HN 0.436 nan 8.370 nan 0.000 0.487 91 F N -0.088 119.563 119.950 -0.498 0.000 2.135 91 F HA -0.018 4.509 4.527 0.000 0.000 0.280 91 F C 2.228 177.644 175.800 -0.641 0.000 1.109 91 F CA 0.766 58.148 58.000 -1.031 0.000 1.163 91 F CB -0.829 37.489 39.000 -1.137 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.184 120.783 119.914 -0.525 0.000 2.311 92 V HA -0.408 3.712 4.120 0.000 0.000 0.256 92 V C 2.166 178.022 176.094 -0.396 0.000 1.077 92 V CA 2.378 64.389 62.300 -0.481 0.000 1.067 92 V CB -1.093 30.637 31.823 -0.155 0.000 0.659 92 V HN 0.450 nan 8.190 nan 0.000 0.451 93 D N 0.516 120.762 120.400 -0.256 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 2.000 178.178 176.300 -0.204 0.000 0.995 93 D CA 1.744 55.651 54.000 -0.156 0.000 0.834 93 D CB -0.420 40.339 40.800 -0.067 0.000 0.967 93 D HN 0.386 nan 8.370 nan 0.000 0.446 94 N N -0.542 118.009 118.700 -0.248 0.000 2.513 94 N HA -0.110 4.630 4.740 0.000 0.000 0.187 94 N C 1.609 176.926 175.510 -0.323 0.000 1.056 94 N CA 0.444 53.373 53.050 -0.202 0.000 0.907 94 N CB 0.314 38.800 38.487 -0.000 0.000 0.954 94 N HN 0.190 nan 8.380 nan 0.000 0.445 95 V N -0.277 119.327 119.914 -0.517 0.000 2.436 95 V HA -0.108 4.012 4.120 0.000 0.000 0.240 95 V C 2.494 178.434 176.094 -0.256 0.000 1.040 95 V CA 0.681 62.692 62.300 -0.483 0.000 1.052 95 V CB -0.541 30.851 31.823 -0.718 0.000 0.707 95 V HN 0.280 nan 8.190 nan 0.000 0.469 96 C N 0.673 119.841 119.300 -0.220 0.000 2.386 96 C HA -0.265 4.195 4.460 0.000 0.000 0.279 96 C C 2.995 177.938 174.990 -0.077 0.000 1.208 96 C CA 1.830 60.778 59.018 -0.117 0.000 1.747 96 C CB -1.029 26.659 27.740 -0.088 0.000 2.046 96 C HN 0.525 nan 8.230 nan 0.000 0.453 97 M N 0.473 120.023 119.600 -0.083 0.000 2.116 97 M HA -0.247 4.233 4.480 0.000 0.000 0.255 97 M C 1.755 178.016 176.300 -0.065 0.000 1.075 97 M CA 2.374 57.637 55.300 -0.062 0.000 1.087 97 M CB -1.107 31.428 32.600 -0.108 0.000 1.340 97 M HN 0.451 nan 8.290 nan 0.000 0.402 98 D N 0.327 120.674 120.400 -0.089 0.000 2.144 98 D HA -0.199 4.441 4.640 0.000 0.000 0.199 98 D C 1.755 178.044 176.300 -0.018 0.000 0.984 98 D CA 1.307 55.273 54.000 -0.057 0.000 0.834 98 D CB 0.062 40.830 40.800 -0.054 0.000 0.955 98 D HN 0.331 nan 8.370 nan 0.000 0.465 99 E N -1.090 119.099 120.200 -0.017 0.000 2.463 99 E HA 0.161 4.511 4.350 0.000 0.000 0.193 99 E C 0.790 177.420 176.600 0.050 0.000 1.041 99 E CA 0.043 56.451 56.400 0.013 0.000 0.879 99 E CB -0.066 29.633 29.700 -0.002 0.000 0.997 99 E HN 0.280 nan 8.360 nan 0.000 0.478 100 M N 0.291 119.921 119.600 0.050 0.000 2.637 100 M HA 0.126 4.606 4.480 0.000 0.000 0.286 100 M C 0.347 176.718 176.300 0.119 0.000 1.246 100 M CA -0.068 55.287 55.300 0.093 0.000 0.978 100 M CB 0.831 33.475 32.600 0.073 0.000 1.417 100 M HN 0.176 nan 8.290 nan 0.000 0.487 101 V N -4.232 115.748 119.914 0.110 0.000 3.119 101 V HA 0.286 4.406 4.120 0.000 0.000 0.245 101 V C 0.578 176.744 176.094 0.120 0.000 1.598 101 V CA -0.484 61.892 62.300 0.126 0.000 1.116 101 V CB -0.026 31.852 31.823 0.092 0.000 0.981 101 V HN 0.236 nan 8.190 nan 0.000 0.430 102 R N 3.049 123.600 120.500 0.085 0.000 2.442 102 R HA 0.497 4.837 4.340 0.000 0.000 0.291 102 R C -0.312 176.024 176.300 0.060 0.000 1.069 102 R CA 0.300 56.437 56.100 0.062 0.000 1.022 102 R CB 0.403 30.728 30.300 0.041 0.000 0.976 102 R HN 0.720 nan 8.270 nan 0.000 0.443 103 E N 0.979 121.194 120.200 0.026 0.000 2.299 103 E HA 0.479 4.829 4.350 0.000 0.000 0.265 103 E C -1.033 175.541 176.600 -0.044 0.000 0.911 103 E CA -1.012 55.366 56.400 -0.036 0.000 0.789 103 E CB 2.272 31.908 29.700 -0.107 0.000 1.246 103 E HN 0.303 nan 8.360 nan 0.000 0.427 104 S N 0.640 116.300 115.700 -0.067 0.000 2.668 104 S HA 0.069 4.539 4.470 0.000 0.000 0.277 104 S C 0.224 174.785 174.600 -0.064 0.000 1.170 104 S CA -0.477 57.694 58.200 -0.048 0.000 0.994 104 S CB 1.408 64.596 63.200 -0.021 0.000 1.051 104 S HN 0.548 nan 8.310 nan 0.000 0.484 105 Q N 3.619 123.384 119.800 -0.058 0.000 1.942 105 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 105 Q C 2.247 178.220 176.000 -0.045 0.000 0.987 105 Q CA 1.513 57.281 55.803 -0.059 0.000 0.844 105 Q CB -0.384 28.326 28.738 -0.046 0.000 0.911 105 Q HN 0.806 nan 8.270 nan 0.000 0.423 106 R N 1.060 121.541 120.500 -0.032 0.000 2.235 106 R HA -0.182 4.158 4.340 0.000 0.000 0.222 106 R C 0.883 177.169 176.300 -0.024 0.000 1.095 106 R CA 1.858 57.943 56.100 -0.025 0.000 0.863 106 R CB -1.293 28.996 30.300 -0.017 0.000 0.824 106 R HN 0.188 nan 8.270 nan 0.000 0.432 107 N N 1.021 119.711 118.700 -0.016 0.000 2.806 107 N HA 0.226 4.966 4.740 0.000 0.000 0.315 107 N C -0.656 174.853 175.510 -0.002 0.000 1.738 107 N CA 0.135 53.181 53.050 -0.008 0.000 0.993 107 N CB 0.644 39.131 38.487 0.001 0.000 1.324 107 N HN 0.537 nan 8.380 nan 0.000 0.493 108 G N 0.538 109.328 108.800 -0.017 0.000 3.574 108 G HA2 0.151 4.111 3.960 0.000 0.000 0.262 108 G HA3 0.151 4.111 3.960 0.000 0.000 0.262 108 G C 0.735 175.640 174.900 0.008 0.000 1.231 108 G CA -0.098 44.993 45.100 -0.015 0.000 1.608 108 G HN 0.515 nan 8.290 nan 0.000 0.628 109 I N -1.565 119.027 120.570 0.036 0.000 4.456 109 I HA 0.616 4.786 4.170 0.000 0.000 0.329 109 I C 1.134 177.343 176.117 0.152 0.000 1.313 109 I CA -0.022 61.322 61.300 0.072 0.000 1.205 109 I CB 0.555 38.568 38.000 0.021 0.000 1.179 109 I HN 0.113 nan 8.210 nan 0.000 0.419 110 A N 1.217 124.109 122.820 0.120 0.000 2.580 110 A HA 0.839 5.159 4.320 0.000 0.000 0.275 110 A C -2.502 175.147 177.584 0.108 0.000 1.321 110 A CA -1.354 50.770 52.037 0.145 0.000 0.924 110 A CB -0.718 18.340 19.000 0.097 0.000 1.512 110 A HN 0.152 nan 8.150 nan 0.000 0.492 111 P HA 0.253 nan 4.420 nan 0.000 0.275 111 P C -0.239 177.077 177.300 0.026 0.000 1.228 111 P CA -0.033 63.089 63.100 0.037 0.000 0.786 111 P CB 0.808 32.513 31.700 0.009 0.000 0.927 112 Q N 0.081 119.893 119.800 0.020 0.000 2.620 112 Q HA 0.080 4.420 4.340 0.000 0.000 0.232 112 Q C 0.605 176.608 176.000 0.006 0.000 0.836 112 Q CA 0.502 56.314 55.803 0.015 0.000 0.938 112 Q CB -0.949 27.803 28.738 0.023 0.000 1.242 112 Q HN 0.593 nan 8.270 nan 0.000 0.624 113 S N 2.197 117.901 115.700 0.006 0.000 2.563 113 S HA -0.009 4.461 4.470 0.000 0.000 0.284 113 S C 0.485 175.082 174.600 -0.005 0.000 1.331 113 S CA -0.102 58.100 58.200 0.003 0.000 1.047 113 S CB 0.602 63.804 63.200 0.003 0.000 0.859 113 S HN 0.037 nan 8.310 nan 0.000 0.514 114 D N 1.943 122.342 120.400 -0.002 0.000 2.350 114 D HA -0.001 4.639 4.640 0.000 0.000 0.216 114 D C 1.611 177.896 176.300 -0.025 0.000 0.968 114 D CA 0.896 54.883 54.000 -0.021 0.000 0.894 114 D CB -0.197 40.596 40.800 -0.012 0.000 0.909 114 D HN 0.570 nan 8.370 nan 0.000 0.520 115 S N 0.120 115.836 115.700 0.026 0.000 2.371 115 S HA -0.016 4.454 4.470 0.000 0.000 0.219 115 S C 1.725 176.370 174.600 0.074 0.000 1.040 115 S CA 0.012 58.278 58.200 0.111 0.000 0.958 115 S CB 0.058 63.325 63.200 0.111 0.000 0.860 115 S HN 0.139 nan 8.310 nan 0.000 0.487 116 L N 2.065 123.293 121.223 0.008 0.000 2.095 116 L HA 0.231 4.571 4.340 0.000 0.000 0.204 116 L C 2.167 178.998 176.870 -0.066 0.000 1.080 116 L CA 1.469 56.292 54.840 -0.029 0.000 0.759 116 L CB -0.588 41.450 42.059 -0.035 0.000 0.914 116 L HN 0.032 nan 8.230 nan 0.000 0.439 117 R N 0.193 120.660 120.500 -0.056 0.000 2.185 117 R HA -0.230 4.110 4.340 0.000 0.000 0.247 117 R C 2.200 178.430 176.300 -0.118 0.000 1.159 117 R CA 1.768 57.829 56.100 -0.066 0.000 0.988 117 R CB -0.391 29.881 30.300 -0.047 0.000 0.871 117 R HN 0.412 nan 8.270 nan 0.000 0.458 118 K N -0.706 119.596 120.400 -0.163 0.000 2.361 118 K HA 0.085 4.405 4.320 0.000 0.000 0.196 118 K C 1.544 177.827 176.600 -0.528 0.000 1.039 118 K CA 0.388 56.507 56.287 -0.280 0.000 1.001 118 K CB 0.203 32.518 32.500 -0.309 0.000 0.795 118 K HN 0.189 nan 8.250 nan 0.000 0.495 119 L N 0.382 121.374 121.223 -0.385 0.000 2.131 119 L HA -0.079 4.261 4.340 0.000 0.000 0.206 119 L C 2.226 178.893 176.870 -0.338 0.000 1.087 119 L CA 1.062 55.617 54.840 -0.475 0.000 0.767 119 L CB -0.471 41.488 42.059 -0.166 0.000 0.917 119 L HN 0.175 nan 8.230 nan 0.000 0.441 120 S N 0.296 115.884 115.700 -0.186 0.000 2.537 120 S HA -0.027 4.443 4.470 0.000 0.000 0.240 120 S C 1.335 175.893 174.600 -0.070 0.000 0.981 120 S CA 0.194 58.343 58.200 -0.085 0.000 0.948 120 S CB -1.256 61.919 63.200 -0.042 0.000 0.759 120 S HN 0.343 nan 8.310 nan 0.000 0.531 121 G N 1.095 109.796 108.800 -0.166 0.000 2.670 121 G HA2 0.266 4.226 3.960 0.000 0.000 0.233 121 G HA3 0.266 4.226 3.960 0.000 0.000 0.233 121 G C 0.560 175.518 174.900 0.097 0.000 1.251 121 G CA -0.090 44.977 45.100 -0.056 0.000 0.849 121 G HN 0.330 nan 8.290 nan 0.000 0.588 122 L N 0.650 121.954 121.223 0.134 0.000 2.044 122 L HA 0.045 4.385 4.340 0.000 0.000 0.205 122 L C 2.899 179.888 176.870 0.198 0.000 1.075 122 L CA 2.111 57.036 54.840 0.142 0.000 0.747 122 L CB -0.413 41.703 42.059 0.094 0.000 0.903 122 L HN 0.771 nan 8.230 nan 0.000 0.435 123 K N -1.734 118.810 120.400 0.240 0.000 2.520 123 K HA -0.176 4.144 4.320 0.000 0.000 0.197 123 K C 1.347 177.987 176.600 0.066 0.000 1.043 123 K CA 1.492 57.863 56.287 0.140 0.000 0.944 123 K CB -0.511 32.038 32.500 0.082 0.000 0.770 123 K HN 0.261 nan 8.250 nan 0.000 0.480 124 F N 1.360 121.321 119.950 0.018 0.000 2.559 124 F HA 0.221 4.748 4.527 0.000 0.000 0.286 124 F C 2.063 177.873 175.800 0.016 0.000 1.108 124 F CA -0.151 57.858 58.000 0.015 0.000 1.436 124 F CB -0.145 38.871 39.000 0.027 0.000 1.130 124 F HN -0.191 nan 8.300 nan 0.000 0.584 125 K N 0.902 121.435 120.400 0.220 0.000 2.304 125 K HA -0.196 4.124 4.320 0.000 0.000 0.204 125 K C 1.393 178.049 176.600 0.095 0.000 1.044 125 K CA 0.998 57.368 56.287 0.138 0.000 0.932 125 K CB -0.194 32.372 32.500 0.110 0.000 0.735 125 K HN 0.078 nan 8.250 nan 0.000 0.468 126 R N 0.079 120.615 120.500 0.060 0.000 2.416 126 R HA -0.092 4.248 4.340 0.000 0.000 0.207 126 R C 0.805 177.113 176.300 0.013 0.000 1.220 126 R CA 0.559 56.672 56.100 0.021 0.000 1.194 126 R CB -0.289 29.998 30.300 -0.021 0.000 0.892 126 R HN 0.361 nan 8.270 nan 0.000 0.481 127 I N -2.224 118.375 120.570 0.048 0.000 4.046 127 I HA -0.016 4.154 4.170 0.000 0.000 0.285 127 I C 0.386 176.567 176.117 0.106 0.000 1.183 127 I CA -0.600 60.724 61.300 0.039 0.000 1.337 127 I CB -0.147 37.878 38.000 0.043 0.000 1.478 127 I HN -0.022 nan 8.210 nan 0.000 0.452 128 N N 2.795 121.589 118.700 0.156 0.000 1.763 128 N HA -0.146 4.594 4.740 0.000 0.000 0.337 128 N C -0.751 174.965 175.510 0.342 0.000 1.240 128 N CA 0.993 54.179 53.050 0.228 0.000 0.785 128 N CB -0.009 38.581 38.487 0.171 0.000 1.003 128 N HN 0.311 nan 8.380 nan 0.000 0.508 129 F N 0.619 120.640 119.950 0.118 0.000 2.900 129 F HA 0.260 4.787 4.527 0.000 0.000 0.321 129 F C -0.957 174.942 175.800 0.165 0.000 1.160 129 F CA -1.266 56.798 58.000 0.107 0.000 0.890 129 F CB 0.320 39.355 39.000 0.059 0.000 1.334 129 F HN 0.397 nan 8.300 nan 0.000 0.459 130 D N 2.339 122.286 120.400 -0.755 0.000 2.971 130 D HA -0.269 4.371 4.640 0.000 0.000 0.212 130 D C -0.413 175.825 176.300 -0.105 0.000 1.243 130 D CA 1.102 54.700 54.000 -0.671 0.000 0.781 130 D CB -0.816 39.220 40.800 -1.275 0.000 0.894 130 D HN 0.712 nan 8.370 nan 0.000 0.392 131 N N 0.293 119.005 118.700 0.019 0.000 3.250 131 N HA 0.058 4.798 4.740 0.000 0.000 0.307 131 N C 0.933 176.397 175.510 -0.076 0.000 1.355 131 N CA 0.119 53.157 53.050 -0.019 0.000 1.192 131 N CB 0.372 38.793 38.487 -0.109 0.000 1.478 131 N HN 0.223 nan 8.380 nan 0.000 0.543 132 S N -1.521 114.182 115.700 0.004 0.000 2.556 132 S HA 0.009 4.479 4.470 0.000 0.000 0.216 132 S C 0.865 175.469 174.600 0.007 0.000 0.970 132 S CA -0.551 57.640 58.200 -0.015 0.000 0.912 132 S CB 0.432 63.622 63.200 -0.016 0.000 0.790 132 S HN 0.138 nan 8.310 nan 0.000 0.504 133 S N 2.177 117.907 115.700 0.049 0.000 2.437 133 S HA 0.160 4.630 4.470 0.000 0.000 0.304 133 S C 1.124 175.745 174.600 0.036 0.000 1.167 133 S CA -0.361 57.891 58.200 0.086 0.000 1.106 133 S CB -0.110 63.236 63.200 0.243 0.000 1.099 133 S HN 0.580 nan 8.310 nan 0.000 0.524 134 E N 3.559 123.788 120.200 0.047 0.000 2.435 134 E HA -0.333 4.017 4.350 0.000 0.000 0.242 134 E C 0.493 177.061 176.600 -0.054 0.000 1.125 134 E CA 2.398 58.799 56.400 0.001 0.000 1.067 134 E CB -0.249 29.492 29.700 0.069 0.000 0.903 134 E HN 0.935 nan 8.360 nan 0.000 0.466 135 Y N -0.689 119.584 120.300 -0.045 0.000 2.220 135 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 135 Y C 2.125 178.032 175.900 0.012 0.000 1.129 135 Y CA 1.125 59.245 58.100 0.035 0.000 1.161 135 Y CB -0.320 38.221 38.460 0.135 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.427 120.995 120.570 -0.003 0.000 2.252 136 I HA -0.210 3.960 4.170 0.000 0.000 0.245 136 I C 2.284 178.347 176.117 -0.088 0.000 1.102 136 I CA 1.536 62.749 61.300 -0.145 0.000 1.385 136 I CB -0.739 36.816 38.000 -0.742 0.000 1.064 136 I HN 0.297 nan 8.210 nan 0.000 0.414 137 E N 0.322 120.431 120.200 -0.151 0.000 2.136 137 E HA -0.305 4.045 4.350 0.000 0.000 0.202 137 E C 1.703 178.229 176.600 -0.123 0.000 1.019 137 E CA 1.782 58.105 56.400 -0.129 0.000 0.819 137 E CB -0.169 29.448 29.700 -0.140 0.000 0.739 137 E HN 0.599 nan 8.360 nan 0.000 0.458 138 N N -0.233 118.359 118.700 -0.179 0.000 2.395 138 N HA -0.105 4.635 4.740 0.000 0.000 0.175 138 N C 1.456 176.933 175.510 -0.055 0.000 1.029 138 N CA 0.631 53.540 53.050 -0.235 0.000 0.897 138 N CB -0.316 37.794 38.487 -0.629 0.000 0.991 138 N HN 0.420 nan 8.380 nan 0.000 0.441 139 W N 3.172 124.424 121.300 -0.080 0.000 2.353 139 W HA -0.107 4.553 4.660 0.000 0.000 0.319 139 W C 1.581 178.086 176.519 -0.023 0.000 1.207 139 W CA 1.117 58.459 57.345 -0.006 0.000 1.291 139 W CB -0.725 28.744 29.460 0.015 0.000 1.159 139 W HN 0.019 nan 8.180 nan 0.000 0.478 140 N N 1.014 119.893 118.700 0.298 0.000 2.011 140 N HA -0.243 4.497 4.740 0.000 0.000 0.199 140 N C 1.985 177.489 175.510 -0.010 0.000 1.047 140 N CA 2.610 55.772 53.050 0.187 0.000 0.863 140 N CB -1.176 37.389 38.487 0.130 0.000 1.056 140 N HN 0.240 nan 8.380 nan 0.000 0.427 141 L N 1.198 122.398 121.223 -0.040 0.000 2.283 141 L HA -0.212 4.128 4.340 0.000 0.000 0.217 141 L C 2.538 179.346 176.870 -0.103 0.000 1.104 141 L CA 1.150 55.949 54.840 -0.068 0.000 0.772 141 L CB -0.407 41.602 42.059 -0.082 0.000 0.899 141 L HN 0.328 nan 8.230 nan 0.000 0.439 142 Q N 0.035 119.733 119.800 -0.169 0.000 2.212 142 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 142 Q C 1.876 177.734 176.000 -0.236 0.000 0.950 142 Q CA 0.820 56.492 55.803 -0.218 0.000 0.863 142 Q CB 0.044 28.598 28.738 -0.308 0.000 0.944 142 Q HN 0.506 nan 8.270 nan 0.000 0.465 143 N N 0.929 119.476 118.700 -0.255 0.000 2.084 143 N HA -0.116 4.624 4.740 0.000 0.000 0.190 143 N C 1.769 177.235 175.510 -0.073 0.000 1.030 143 N CA 1.109 54.065 53.050 -0.157 0.000 0.849 143 N CB 0.031 38.500 38.487 -0.031 0.000 1.012 143 N HN 0.244 nan 8.380 nan 0.000 0.423 144 R N -0.098 120.372 120.500 -0.051 0.000 2.093 144 R HA 0.196 4.536 4.340 0.000 0.000 0.224 144 R C 0.053 176.328 176.300 -0.042 0.000 1.101 144 R CA 0.366 56.447 56.100 -0.030 0.000 0.979 144 R CB 0.312 30.602 30.300 -0.016 0.000 0.877 144 R HN 0.102 nan 8.270 nan 0.000 0.441 145 R N 0.256 120.720 120.500 -0.059 0.000 1.180 145 R HA -0.062 4.278 4.340 0.000 0.000 0.426 145 R C -1.470 174.802 176.300 -0.047 0.000 1.248 145 R CA -0.059 56.007 56.100 -0.057 0.000 0.612 145 R CB -0.910 29.363 30.300 -0.045 0.000 2.458 145 R HN 0.313 nan 8.270 nan 0.000 0.519 146 Q N 0.456 120.226 119.800 -0.051 0.000 2.848 146 Q HA 0.176 4.516 4.340 0.000 0.000 0.288 146 Q C -1.061 174.913 176.000 -0.043 0.000 0.907 146 Q CA -1.001 54.776 55.803 -0.042 0.000 0.792 146 Q CB 1.698 30.411 28.738 -0.041 0.000 1.534 146 Q HN 0.442 nan 8.270 nan 0.000 0.419 147 R N 1.995 122.475 120.500 -0.034 0.000 2.637 147 R HA -0.017 4.323 4.340 0.000 0.000 0.331 147 R C 0.594 176.870 176.300 -0.040 0.000 1.166 147 R CA 0.932 57.015 56.100 -0.028 0.000 0.993 147 R CB -0.334 29.954 30.300 -0.020 0.000 1.012 147 R HN 0.744 nan 8.270 nan 0.000 0.461 148 T N 1.117 115.647 114.554 -0.039 0.000 6.010 148 T HA 0.203 4.553 4.350 0.000 0.000 0.313 148 T C 0.925 175.571 174.700 -0.089 0.000 0.823 148 T CA 0.164 62.220 62.100 -0.074 0.000 1.393 148 T CB -0.268 68.591 68.868 -0.014 0.000 1.064 148 T HN 0.678 nan 8.240 nan 0.000 0.265 149 G N 0.132 108.907 108.800 -0.042 0.000 2.885 149 G HA2 0.315 4.275 3.960 0.000 0.000 0.685 149 G HA3 0.315 4.275 3.960 0.000 0.000 0.685 149 G C -1.074 173.709 174.900 -0.194 0.000 1.216 149 G CA -0.864 44.258 45.100 0.036 0.000 0.790 149 G HN 0.645 nan 8.290 nan 0.000 0.631 150 F N -0.104 119.921 119.950 0.124 0.000 2.664 150 F HA 0.869 5.396 4.527 0.000 0.000 0.329 150 F C 0.664 176.579 175.800 0.191 0.000 1.090 150 F CA -0.953 57.089 58.000 0.071 0.000 0.978 150 F CB 2.129 41.145 39.000 0.027 0.000 1.378 150 F HN 0.467 nan 8.300 nan 0.000 0.495 151 T N 1.840 116.466 114.554 0.120 0.000 2.824 151 T HA 0.717 5.067 4.350 0.000 0.000 0.282 151 T C -1.478 173.200 174.700 -0.037 0.000 0.993 151 T CA -0.394 61.807 62.100 0.169 0.000 0.967 151 T CB 0.617 69.527 68.868 0.071 0.000 0.960 151 T HN 0.210 nan 8.240 nan 0.000 0.441 152 F N 1.280 121.302 119.950 0.121 0.000 2.578 152 F HA 0.483 5.010 4.527 0.000 0.000 0.311 152 F C -0.027 175.853 175.800 0.133 0.000 1.094 152 F CA -1.278 56.789 58.000 0.111 0.000 0.923 152 F CB 1.395 40.436 39.000 0.069 0.000 1.230 152 F HN 0.560 nan 8.300 nan 0.000 0.450 153 H N 1.905 121.093 119.070 0.196 0.000 2.463 153 H HA 0.393 4.949 4.556 0.000 0.000 0.332 153 H C -0.191 175.205 175.328 0.115 0.000 1.127 153 H CA -1.230 54.889 56.048 0.119 0.000 1.238 153 H CB 1.170 30.972 29.762 0.067 0.000 1.478 153 H HN 0.585 nan 8.280 nan 0.000 0.499 154 K N 3.695 123.893 120.400 -0.336 0.000 3.679 154 K HA -0.146 4.174 4.320 0.000 0.000 0.274 154 K C -2.267 174.272 176.600 -0.103 0.000 0.839 154 K CA 0.413 56.541 56.287 -0.266 0.000 0.663 154 K CB -0.948 31.287 32.500 -0.441 0.000 1.638 154 K HN 0.610 nan 8.250 nan 0.000 0.443 155 P HA -0.139 nan 4.420 nan 0.000 0.270 155 P C -0.429 176.823 177.300 -0.079 0.000 1.216 155 P CA 0.227 63.308 63.100 -0.033 0.000 0.788 155 P CB 0.500 32.120 31.700 -0.133 0.000 0.883 156 N N 1.183 119.839 118.700 -0.074 0.000 2.976 156 N HA 0.141 4.881 4.740 0.000 0.000 0.255 156 N C 0.302 175.920 175.510 0.180 0.000 1.312 156 N CA -0.324 52.738 53.050 0.020 0.000 0.897 156 N CB -0.531 37.866 38.487 -0.151 0.000 1.184 156 N HN 0.207 nan 8.380 nan 0.000 0.497 157 I N 1.034 121.537 120.570 -0.111 0.000 3.265 157 I HA 0.344 4.514 4.170 0.000 0.000 0.282 157 I C -0.337 175.683 176.117 -0.161 0.000 1.207 157 I CA 0.439 61.610 61.300 -0.215 0.000 1.449 157 I CB 0.139 37.851 38.000 -0.480 0.000 1.121 157 I HN 0.131 nan 8.210 nan 0.000 0.442 158 F N 4.201 124.255 119.950 0.172 0.000 2.391 158 F HA 0.412 4.939 4.527 0.000 0.000 0.359 158 F C -1.899 173.994 175.800 0.155 0.000 1.122 158 F CA -2.562 55.523 58.000 0.142 0.000 1.120 158 F CB 0.244 39.333 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 -0.732 176.734 177.300 0.276 0.000 1.218 159 P CA -0.107 63.109 63.100 0.194 0.000 0.780 159 P CB 0.535 32.286 31.700 0.085 0.000 0.901 160 Y N 2.013 122.421 120.300 0.180 0.000 2.717 160 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 160 Y C 0.355 176.365 175.900 0.183 0.000 1.217 160 Y CA 1.197 59.409 58.100 0.187 0.000 1.506 160 Y CB 0.291 38.842 38.460 0.151 0.000 1.268 160 Y HN 0.338 nan 8.280 nan 0.000 0.561 161 S N 5.119 120.587 115.700 -0.387 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.582 172.840 174.600 -0.297 0.000 1.176 161 S CA -0.180 57.928 58.200 -0.153 0.000 1.014 161 S CB 0.256 63.566 63.200 0.183 0.000 1.071 161 S HN 1.101 nan 8.310 nan 0.000 0.478 162 A N 3.356 125.959 122.820 -0.362 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.114 177.236 177.584 -0.389 0.000 1.160 162 A CA -0.438 51.391 52.037 -0.347 0.000 0.747 162 A CB 1.349 20.229 19.000 -0.201 0.000 1.170 162 A HN 0.958 nan 8.150 nan 0.000 0.458 163 S N 1.058 116.196 115.700 -0.936 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.545 172.257 174.600 -1.330 0.000 1.209 163 S CA -0.262 57.392 58.200 -0.910 0.000 0.884 163 S CB 0.928 63.760 63.200 -0.613 0.000 1.244 163 S HN 1.648 nan 8.310 nan 0.000 0.540 164 F N -0.625 118.783 119.950 -0.904 0.000 2.685 164 F HA 0.847 5.374 4.527 -0.000 0.000 0.315 164 F C -1.000 174.771 175.800 -0.049 0.000 1.126 164 F CA -0.635 57.059 58.000 -0.509 0.000 0.950 164 F CB 1.587 40.519 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.873 117.662 114.554 0.392 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.017 173.828 174.700 0.242 0.000 0.985 165 T CA -0.460 61.801 62.100 0.269 0.000 1.008 165 T CB 1.187 70.224 68.868 0.281 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.058 125.404 121.223 0.204 0.000 2.268 166 L HA 0.375 4.715 4.340 0.000 0.000 0.289 166 L C 1.193 178.043 176.870 -0.034 0.000 1.064 166 L CA -0.657 54.211 54.840 0.047 0.000 0.824 166 L CB 0.501 42.551 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.608 121.261 118.700 -0.079 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.520 175.970 175.510 -0.100 0.000 1.036 167 N CA 0.669 53.669 53.050 -0.084 0.000 0.901 167 N CB 0.477 38.906 38.487 -0.096 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.031 121.457 120.500 -0.125 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.400 174.788 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.271 31.506 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.084 118.661 115.700 -0.205 0.000 2.625 169 S HA 0.562 5.032 4.470 0.000 0.000 0.271 169 S C -1.543 172.882 174.600 -0.293 0.000 1.161 169 S CA -0.889 57.119 58.200 -0.320 0.000 0.820 169 S CB 2.403 65.375 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.956 118.601 119.800 -0.405 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.727 176.000 -0.390 0.000 1.007 170 Q CA -1.747 53.885 55.803 -0.284 0.000 0.801 170 Q CB 0.205 28.846 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.474 177.300 0.074 0.000 1.158 171 P CA 3.347 66.412 63.100 -0.058 0.000 0.887 171 P CB -0.051 31.647 31.700 -0.002 0.000 0.792 172 A N -1.791 121.052 122.820 0.039 0.000 2.121 172 A HA -0.135 4.185 4.320 0.000 0.000 0.218 172 A C 0.346 178.067 177.584 0.229 0.000 1.154 172 A CA 0.953 53.069 52.037 0.130 0.000 0.679 172 A CB -1.499 17.548 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.521 118.544 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.169 175.524 175.328 0.045 0.000 1.176 173 H CA 0.942 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.169 28.576 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.176 119.301 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.330 176.826 176.300 0.326 0.000 1.114 174 D CA 0.064 54.221 54.000 0.263 0.000 0.837 174 D CB 0.461 41.380 40.800 0.198 0.000 0.984 174 D HN 0.394 nan 8.370 nan 0.000 0.505 175 N N 0.508 119.258 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.479 173.907 175.510 -0.206 0.000 1.466 175 N CA -0.298 52.842 53.050 0.150 0.000 0.751 175 N CB 0.176 38.842 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.420 121.179 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.127 176.837 176.870 -0.267 0.000 1.059 176 L CA -0.674 53.786 54.840 -0.634 0.000 0.801 176 L CB 1.411 42.923 42.059 -0.912 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.026 120.535 119.600 -0.151 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.895 175.206 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.138 55.300 -0.131 0.000 0.953 177 M CB 1.759 34.315 32.600 -0.074 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.268 110.610 108.800 -0.763 0.000 2.360 178 G HA2 0.485 4.445 3.960 0.000 0.000 0.276 178 G HA3 0.485 4.445 3.960 0.000 0.000 0.276 178 G C -1.447 172.854 174.900 -0.999 0.000 1.256 178 G CA 0.126 44.836 45.100 -0.650 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -2.001 112.316 114.554 -0.395 0.000 2.896 179 T HA 0.753 5.103 4.350 0.000 0.000 0.297 179 T C -0.246 174.578 174.700 0.207 0.000 1.108 179 T CA -0.370 61.650 62.100 -0.133 0.000 1.004 179 T CB 1.860 70.786 68.868 0.097 0.000 1.159 179 T HN 1.527 nan 8.240 nan 0.000 0.499 180 M N 0.614 120.244 119.600 0.050 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.953 174.011 176.300 -0.560 0.000 1.192 180 M CA -0.858 54.229 55.300 -0.356 0.000 0.886 180 M CB 2.245 34.483 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.954 122.945 121.300 -0.516 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.823 173.769 176.519 0.122 0.000 1.233 181 W CA -1.139 56.057 57.345 -0.248 0.000 1.176 181 W CB 1.002 30.240 29.460 -0.371 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.377 124.882 121.223 0.469 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.887 175.126 176.870 0.239 0.000 0.971 182 L CA -0.642 54.357 54.840 0.265 0.000 0.857 182 L CB 1.305 43.485 42.059 0.202 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.874 123.694 118.700 0.201 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.018 174.592 175.510 0.167 0.000 0.985 183 N CA -0.257 52.854 53.050 0.102 0.000 0.921 183 N CB 2.103 40.590 38.487 0.000 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.612 123.614 122.820 0.303 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.509 177.584 0.395 0.000 1.054 184 A CA -0.030 52.228 52.037 0.367 0.000 0.756 184 A CB 0.621 19.834 19.000 0.354 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.881 110.902 108.800 0.368 0.000 2.601 185 G HA2 -0.185 3.775 3.960 0.000 0.000 0.306 185 G HA3 -0.185 3.775 3.960 0.000 0.000 0.306 185 G C 1.272 176.261 174.900 0.149 0.000 1.172 185 G CA 1.324 46.563 45.100 0.233 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.365 116.153 115.700 0.148 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.303 175.118 174.600 0.358 0.000 0.994 186 S CA 1.032 59.296 58.200 0.107 0.000 0.956 186 S CB 0.872 64.091 63.200 0.032 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.647 121.113 120.200 0.443 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.533 175.238 176.600 0.283 0.000 0.892 187 E CA -0.928 55.679 56.400 0.346 0.000 0.775 187 E CB 1.505 31.329 29.700 0.207 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.748 123.417 120.570 0.165 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.740 175.432 176.117 0.092 0.000 1.056 188 I CA -0.595 60.742 61.300 0.063 0.000 1.057 188 I CB 2.104 40.085 38.000 -0.031 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.693 124.568 119.800 0.125 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.597 174.536 176.000 0.222 0.000 1.048 189 Q CA -0.643 55.242 55.803 0.135 0.000 0.792 189 Q CB 3.718 32.514 28.738 0.096 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.112 121.077 119.914 0.085 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.787 174.293 176.094 -0.023 0.000 1.099 190 V CA -0.342 61.946 62.300 -0.020 0.000 0.920 190 V CB 1.913 33.550 31.823 -0.310 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.132 126.960 122.820 0.013 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.072 177.503 177.584 -0.015 0.000 1.068 191 A CA -0.146 51.922 52.037 0.051 0.000 0.743 191 A CB 1.878 20.992 19.000 0.191 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.706 109.397 108.800 -0.182 0.000 2.416 192 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 192 G C -0.730 173.705 174.900 -0.776 0.000 1.194 192 G CA -0.480 43.837 45.100 -1.304 0.000 0.922 192 G HN 1.000 nan 8.290 nan 0.000 0.467 193 F N 0.546 120.275 119.950 -0.368 0.000 2.563 193 F HA 0.793 5.320 4.527 -0.000 0.000 0.316 193 F C -1.036 174.971 175.800 0.345 0.000 1.076 193 F CA -1.813 56.272 58.000 0.142 0.000 0.921 193 F CB 2.780 41.966 39.000 0.310 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.973 122.703 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.120 176.425 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.434 41.372 40.800 0.230 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.503 121.901 120.300 0.164 0.000 2.241 195 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 195 Y C 2.460 178.222 175.900 -0.230 0.000 1.166 195 Y CA 1.082 59.257 58.100 0.126 0.000 1.203 195 Y CB 0.249 38.784 38.460 0.125 0.000 0.977 195 Y HN 0.416 nan 8.280 nan 0.000 0.529 196 S N -1.145 114.400 115.700 -0.258 0.000 2.603 196 S HA -0.098 4.372 4.470 0.000 0.000 0.220 196 S C 1.100 175.430 174.600 -0.450 0.000 0.967 196 S CA 0.196 57.902 58.200 -0.822 0.000 0.920 196 S CB -0.623 62.367 63.200 -0.349 0.000 0.773 196 S HN 0.546 nan 8.310 nan 0.000 0.529 197 C N 0.998 120.157 119.300 -0.236 0.000 4.235 197 C HA -0.133 4.327 4.460 0.000 0.000 0.301 197 C C 1.397 176.259 174.990 -0.214 0.000 1.409 197 C CA 0.154 59.005 59.018 -0.279 0.000 2.024 197 C CB -3.003 24.379 27.740 -0.596 0.000 1.286 197 C HN 2.155 nan 8.230 nan 0.000 0.746 198 A N -0.845 121.892 122.820 -0.137 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.207 178.739 177.584 -0.086 0.000 1.484 198 A CA 1.437 53.410 52.037 -0.106 0.000 0.813 198 A CB -1.800 17.138 19.000 -0.103 0.000 1.009 198 A HN 1.999 nan 8.150 nan 0.000 0.545 199 I N 0.133 120.653 120.570 -0.083 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.390 177.509 176.117 0.004 0.000 1.111 199 I CA 2.508 63.794 61.300 -0.023 0.000 1.382 199 I CB -0.218 37.797 38.000 0.024 0.000 1.060 199 I HN 0.515 nan 8.210 nan 0.000 0.418 200 N N 0.516 119.217 118.700 0.002 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.026 175.523 175.510 -0.022 0.000 1.151 200 N CA 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.363 38.866 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.085 124.880 122.820 -0.043 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.163 175.387 177.584 -0.057 0.000 1.115 201 A CA -1.261 50.738 52.037 -0.064 0.000 0.812 201 A CB 0.173 19.117 19.000 -0.094 0.000 1.064 201 A HN -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.176 nan 4.420 nan 0.000 0.263 202 P C 0.457 177.725 177.300 -0.054 0.000 1.195 202 P CA 1.463 64.531 63.100 -0.052 0.000 0.762 202 P CB 0.908 32.573 31.700 -0.058 0.000 0.799 203 A N 3.920 126.716 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.817 178.377 177.584 -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 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.794 116.878 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.312 175.510 -0.066 0.000 1.072 204 N CA 1.350 54.368 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 0.068 114.574 114.554 -0.079 0.000 2.881 205 T HA 0.407 4.757 4.350 0.000 0.000 0.290 205 T C -0.570 174.037 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.489 62.100 -0.093 0.000 0.978 205 T CB 2.102 70.926 68.868 -0.074 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.584 122.257 119.800 -0.211 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.679 174.949 176.000 -0.619 0.000 0.985 206 Q CA -0.676 54.881 55.803 -0.410 0.000 0.849 206 Q CB 1.494 29.966 28.738 -0.442 0.000 1.274 206 Q HN 0.556 nan 8.270 nan 0.000 0.449 207 Q N 3.063 122.493 119.800 -0.617 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.578 173.874 176.000 -0.913 0.000 0.914 207 Q CA 0.142 55.600 55.803 -0.575 0.000 0.904 207 Q CB 0.612 29.148 28.738 -0.338 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.848 120.503 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.234 175.171 175.800 -0.659 0.000 1.069 208 F CA -0.862 56.721 58.000 -0.695 0.000 0.953 208 F CB 2.311 40.581 39.000 -1.216 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.513 120.591 120.200 -0.204 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.431 176.600 0.091 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.965 31.615 29.700 -0.084 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.603 122.687 119.070 0.024 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.529 173.724 175.328 -0.126 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.069 0.000 1.288 210 H CB 0.828 30.602 29.762 0.020 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.487 125.725 120.570 -0.553 0.000 2.433 211 I HA 0.413 4.583 4.170 0.000 0.000 0.292 211 I C -0.736 175.035 176.117 -0.577 0.000 1.001 211 I CA -0.985 60.056 61.300 -0.432 0.000 1.119 211 I CB 1.962 39.805 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.774 125.455 119.914 -0.389 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.497 175.555 176.094 -0.071 0.000 1.027 212 V CA -0.698 61.417 62.300 -0.308 0.000 0.855 212 V CB 1.633 33.220 31.823 -0.393 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.529 119.800 -0.033 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.808 175.264 176.000 0.121 0.000 0.964 213 Q CA -0.448 55.382 55.803 0.045 0.000 0.900 213 Q CB 1.913 30.650 28.738 -0.001 0.000 1.228 213 Q HN 0.608 nan 8.270 nan 0.000 0.449 214 L N 2.294 123.618 121.223 0.168 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.375 178.287 176.870 0.070 0.000 1.158 214 L CA -0.448 54.483 54.840 0.152 0.000 0.819 214 L CB 0.369 42.482 42.059 0.090 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.141 121.678 120.500 0.062 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.160 176.483 176.300 0.039 0.000 1.011 215 R CA 0.385 56.519 56.100 0.056 0.000 1.007 215 R CB -0.107 30.246 30.300 0.088 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.179 120.325 120.500 0.006 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.846 175.384 176.300 -0.116 0.000 0.998 216 R CA -1.013 55.063 56.100 -0.039 0.000 0.900 216 R CB 1.939 32.235 30.300 -0.006 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.457 123.290 119.914 -0.135 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.496 176.412 176.094 -0.296 0.000 1.054 217 V CA -0.046 62.123 62.300 -0.218 0.000 1.077 217 V CB 0.809 32.548 31.823 -0.139 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.872 125.772 121.223 -0.538 0.000 2.329 218 L HA 0.655 4.995 4.340 0.000 0.000 0.279 218 L C 0.224 176.881 176.870 -0.355 0.000 1.014 218 L CA -0.352 54.208 54.840 -0.467 0.000 0.814 218 L CB 2.248 43.968 42.059 -0.566 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.039 111.441 114.554 -0.123 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.362 175.093 174.700 0.052 0.000 1.052 219 T CA 0.026 62.121 62.100 -0.007 0.000 1.017 219 T CB 1.659 70.529 68.868 0.005 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.732 112.867 114.554 0.075 0.000 3.852 220 T HA -0.158 4.192 4.350 0.000 0.000 0.361 220 T C 0.345 175.094 174.700 0.082 0.000 0.759 220 T CA 0.316 62.459 62.100 0.071 0.000 1.899 220 T CB -2.738 66.165 68.868 0.060 0.000 1.822 220 T HN 1.777 nan 8.240 nan 0.000 0.778 221 A N 0.818 123.705 122.820 0.112 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.682 178.287 177.584 0.034 0.000 1.153 221 A CA -0.264 51.843 52.037 0.116 0.000 0.813 221 A CB 0.590 19.746 19.000 0.260 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.691 118.274 114.554 0.048 0.000 2.733 222 T HA 0.544 4.894 4.350 0.000 0.000 0.294 222 T C -0.210 174.506 174.700 0.028 0.000 0.956 222 T CA 0.285 62.397 62.100 0.020 0.000 0.987 222 T CB -0.041 68.853 68.868 0.043 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.275 122.834 120.570 -0.017 0.000 2.608 223 I HA 0.351 4.521 4.170 0.000 0.000 0.295 223 I C 0.128 176.256 176.117 0.018 0.000 1.049 223 I CA -0.809 60.503 61.300 0.019 0.000 1.063 223 I CB 2.432 40.433 38.000 0.001 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.480 121.071 114.554 0.062 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.640 174.114 174.700 0.090 0.000 0.973 224 T CA -0.359 61.778 62.100 0.063 0.000 0.996 224 T CB 0.949 69.858 68.868 0.069 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.547 126.832 121.223 0.103 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.536 175.476 176.870 0.236 0.000 0.996 225 L CA -0.744 54.194 54.840 0.164 0.000 0.822 225 L CB 1.233 43.388 42.059 0.160 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.233 127.548 121.223 0.153 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.372 174.361 176.870 -0.228 0.000 0.998 226 L CA -1.721 53.113 54.840 -0.010 0.000 0.817 226 L CB 2.851 44.887 42.059 -0.038 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.249 nan 4.420 nan 0.000 0.276 227 P C -1.396 175.718 177.300 -0.310 0.000 1.244 227 P CA 0.018 62.727 63.100 -0.653 0.000 0.801 227 P CB 0.853 31.941 31.700 -1.020 0.000 1.006 228 D N -1.680 118.591 120.400 -0.215 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.856 175.391 176.300 -0.088 0.000 3.140 228 D CA 0.635 54.561 54.000 -0.123 0.000 2.729 228 D CB -1.171 39.569 40.800 -0.100 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.056 124.854 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.137 178.693 177.584 -0.047 0.000 1.321 229 A CA -0.474 51.558 52.037 -0.010 0.000 0.804 229 A CB 0.424 19.507 19.000 0.138 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.099 121.261 120.200 -0.063 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.908 178.461 176.600 -0.078 0.000 0.998 230 E CA 1.436 57.816 56.400 -0.033 0.000 0.806 230 E CB 0.001 29.700 29.700 -0.002 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.294 120.635 120.500 -0.266 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.599 176.291 176.300 -1.013 0.000 1.131 231 R CA 1.099 56.881 56.100 -0.530 0.000 0.982 231 R CB 0.015 29.810 30.300 -0.841 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.872 118.922 119.950 -0.260 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.665 176.328 175.800 -0.230 0.000 1.169 232 F CA -0.577 57.256 58.000 -0.279 0.000 1.299 232 F CB 1.375 40.353 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.063 115.605 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.135 174.402 174.600 -0.105 0.000 0.994 233 S CA -0.246 57.884 58.200 -0.116 0.000 0.956 233 S CB -0.142 63.055 63.200 -0.005 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.159 120.065 119.950 -0.072 0.000 2.598 234 F HA 0.789 5.316 4.527 -0.000 0.000 0.327 234 F C -3.340 172.369 175.800 -0.151 0.000 1.057 234 F CA -3.691 54.245 58.000 -0.106 0.000 0.957 234 F CB -0.484 38.480 39.000 -0.061 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.273 nan 4.420 nan 0.000 0.264 235 P C -1.075 176.325 177.300 0.167 0.000 1.193 235 P CA 0.015 63.124 63.100 0.016 0.000 0.763 235 P CB 0.506 32.278 31.700 0.121 0.000 0.810 236 R N 1.469 122.024 120.500 0.091 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.450 174.888 176.300 0.064 0.000 0.998 236 R CA -1.110 55.048 56.100 0.096 0.000 0.900 236 R CB 2.083 32.392 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.069 123.977 119.914 -0.009 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.316 175.611 176.094 -0.280 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.356 33.171 31.823 -0.013 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.914 124.112 120.570 -0.620 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.151 175.955 176.117 -0.522 0.000 1.025 238 I CA -0.693 60.158 61.300 -0.748 0.000 1.086 238 I CB 2.135 39.238 38.000 -1.495 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.975 120.585 118.700 -0.150 0.000 2.525 239 N HA 0.212 4.952 4.740 0.000 0.000 0.271 239 N C -0.325 175.391 175.510 0.343 0.000 1.194 239 N CA -0.425 52.668 53.050 0.071 0.000 0.964 239 N CB 0.770 39.317 38.487 0.100 0.000 1.126 239 N HN 0.666 nan 8.380 nan 0.000 0.452 240 S N 0.609 116.512 115.700 0.338 0.000 2.589 240 S HA 0.224 4.694 4.470 0.000 0.000 0.265 240 S C 1.378 176.240 174.600 0.436 0.000 1.342 240 S CA -0.479 57.968 58.200 0.411 0.000 1.005 240 S CB 1.156 64.456 63.200 0.167 0.000 0.909 240 S HN 0.669 nan 8.310 nan 0.000 0.555 241 A N 1.327 124.409 122.820 0.436 0.000 1.948 241 A HA -0.179 4.141 4.320 0.000 0.000 0.220 241 A C 1.719 179.369 177.584 0.110 0.000 1.177 241 A CA 1.883 54.037 52.037 0.195 0.000 0.636 241 A CB -1.115 17.952 19.000 0.112 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.255 118.220 120.400 0.124 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.213 177.562 176.300 0.083 0.000 1.039 242 D CA 0.939 54.990 54.000 0.084 0.000 0.866 242 D CB -0.725 40.121 40.800 0.078 0.000 0.913 242 D HN 0.827 nan 8.370 nan 0.000 0.523 243 G N 0.111 108.976 108.800 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 1.200 176.146 174.900 0.077 0.000 0.975 243 G CA 0.644 45.799 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.558 121.311 122.820 0.082 0.000 2.067 244 A HA 0.550 4.870 4.320 0.000 0.000 0.217 244 A C 1.359 178.983 177.584 0.066 0.000 1.156 244 A CA 2.529 54.608 52.037 0.069 0.000 0.683 244 A CB 0.107 19.149 19.000 0.071 0.000 0.808 244 A HN 1.450 nan 8.150 nan 0.000 0.455 245 T N -2.361 112.236 114.554 0.072 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.272 173.456 174.700 0.047 0.000 1.312 245 T CA 0.276 62.409 62.100 0.055 0.000 1.023 245 T CB 1.212 70.116 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.599 115.169 114.554 0.028 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.878 173.851 174.700 0.047 0.000 1.027 246 T CA -0.896 61.206 62.100 0.004 0.000 0.988 246 T CB 1.192 70.041 68.868 -0.032 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.818 123.014 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.723 174.859 176.519 0.104 0.000 1.100 247 W CA -1.802 55.488 57.345 -0.092 0.000 1.195 247 W CB 0.544 29.860 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.571 123.046 120.300 0.291 0.000 2.341 248 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 248 Y C -1.765 174.389 175.900 0.424 0.000 1.014 248 Y CA -2.662 55.564 58.100 0.211 0.000 1.111 248 Y CB 0.962 39.540 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.093 126.838 119.950 -0.342 0.000 2.427 249 F HA 0.423 4.950 4.527 -0.000 0.000 0.348 249 F C -1.060 174.361 175.800 -0.631 0.000 1.125 249 F CA -1.295 56.511 58.000 -0.323 0.000 0.989 249 F CB 0.936 39.728 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.719 125.942 118.700 -0.795 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.083 171.929 175.510 -0.830 0.000 1.574 250 N CA -2.253 50.232 53.050 -0.941 0.000 0.838 250 N CB 0.939 38.791 38.487 -1.058 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.082 nan 4.420 nan 0.000 0.271 251 P C -0.852 176.288 177.300 -0.266 0.000 1.218 251 P CA -0.287 62.429 63.100 -0.639 0.000 0.780 251 P CB 1.436 32.707 31.700 -0.715 0.000 0.901 252 V N 4.245 124.108 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.931 175.209 176.094 0.076 0.000 1.042 252 V CA -0.952 61.362 62.300 0.023 0.000 0.872 252 V CB 1.339 33.218 31.823 0.092 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.263 127.865 120.570 0.054 0.000 2.385 253 I HA 0.504 4.674 4.170 0.000 0.000 0.294 253 I C -0.234 175.925 176.117 0.071 0.000 0.988 253 I CA -0.326 61.011 61.300 0.061 0.000 1.265 253 I CB 1.341 39.359 38.000 0.029 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.450 126.720 121.223 0.077 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.188 177.093 176.870 0.058 0.000 1.012 254 L CA -0.783 54.098 54.840 0.069 0.000 0.820 254 L CB 1.299 43.398 42.059 0.068 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.068 121.598 120.500 0.050 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.443 173.912 176.300 0.093 0.000 1.072 255 R CA -1.256 54.870 56.100 0.043 0.000 1.048 255 R CB -0.476 29.849 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.002 nan 4.420 nan 0.000 0.271 256 P C -1.172 176.265 177.300 0.227 0.000 1.220 256 P CA -0.200 63.023 63.100 0.205 0.000 0.768 256 P CB 0.817 32.617 31.700 0.168 0.000 0.848 257 N N 3.380 122.215 118.700 0.225 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.028 175.640 175.510 0.171 0.000 1.083 257 N CA -0.260 52.892 53.050 0.169 0.000 0.951 257 N CB 0.040 38.598 38.487 0.118 0.000 1.164 257 N HN 0.218 nan 8.380 nan 0.000 0.480 258 N N 0.983 119.761 118.700 0.130 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 0.130 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.254 37.270 38.487 0.061 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.591 120.603 119.914 0.164 0.000 2.585 259 V HA 0.033 4.153 4.120 0.000 0.000 0.296 259 V C 0.857 177.005 176.094 0.091 0.000 1.035 259 V CA 0.556 62.968 62.300 0.187 0.000 1.084 259 V CB 0.911 32.872 31.823 0.230 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 3.527 123.790 120.200 0.104 0.000 2.274 260 E HA 0.463 4.813 4.350 0.000 0.000 0.269 260 E C -1.562 175.061 176.600 0.039 0.000 0.891 260 E CA -0.542 55.889 56.400 0.052 0.000 0.784 260 E CB 2.473 32.190 29.700 0.028 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.104 123.033 119.914 0.025 0.000 2.398 261 V HA 0.303 4.423 4.120 0.000 0.000 0.286 261 V C -0.267 175.738 176.094 -0.148 0.000 1.026 261 V CA -0.552 61.701 62.300 -0.078 0.000 0.868 261 V CB 1.569 33.367 31.823 -0.042 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.910 123.934 120.200 -0.294 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.643 174.686 176.600 -0.451 0.000 0.883 262 E CA -0.495 55.762 56.400 -0.237 0.000 0.761 262 E CB 2.345 31.973 29.700 -0.119 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.019 122.936 119.950 -0.055 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.472 175.359 175.800 0.053 0.000 1.117 263 F CA -0.729 57.218 58.000 -0.087 0.000 1.071 263 F CB 0.536 39.369 39.000 -0.277 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.098 125.449 121.223 0.213 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.967 176.030 176.870 0.211 0.000 1.018 264 L CA -0.889 54.050 54.840 0.166 0.000 0.811 264 L CB 1.632 43.737 42.059 0.077 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.803 124.111 121.223 0.141 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.438 176.469 176.870 0.061 0.000 0.980 265 L CA -0.028 54.878 54.840 0.110 0.000 0.836 265 L CB 0.966 43.087 42.059 0.104 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.241 122.967 118.700 0.044 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.989 176.510 175.510 0.019 0.000 1.048 266 N CA 1.337 54.401 53.050 0.023 0.000 0.714 266 N CB -1.252 37.244 38.487 0.014 0.000 0.959 266 N HN 1.297 nan 8.380 nan 0.000 0.544 267 G N -1.695 107.119 108.800 0.023 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.769 174.900 0.014 0.000 0.988 267 G CA 0.498 45.605 45.100 0.011 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.192 120.007 119.800 0.025 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.639 176.662 176.000 0.038 0.000 0.917 268 Q CA -0.616 55.201 55.803 0.024 0.000 0.919 268 Q CB 1.539 30.292 28.738 0.025 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.532 124.116 120.570 0.024 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.045 177.186 176.117 0.040 0.000 1.106 269 I CA -0.027 61.290 61.300 0.028 0.000 1.402 269 I CB 0.443 38.441 38.000 -0.003 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.951 125.571 120.570 0.082 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.434 176.582 176.117 0.051 0.000 1.131 270 I CA 0.669 62.018 61.300 0.081 0.000 1.453 270 I CB -0.609 37.474 38.000 0.138 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.432 118.320 118.700 0.087 0.000 2.225 271 N HA 0.434 5.174 4.740 0.000 0.000 0.298 271 N C -0.716 174.772 175.510 -0.037 0.000 1.076 271 N CA -0.197 52.846 53.050 -0.012 0.000 0.792 271 N CB 2.645 41.177 38.487 0.076 0.000 1.498 271 N HN -0.123 nan 8.380 nan 0.000 0.474 272 T N 1.022 115.379 114.554 -0.328 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.540 0.000 1.064 272 T CA -0.373 61.571 62.100 -0.260 0.000 1.008 272 T CB 0.369 69.154 68.868 -0.137 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.476 122.797 120.300 0.036 0.000 2.373 273 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 273 Y C -0.058 175.814 175.900 -0.048 0.000 0.979 273 Y CA -1.020 57.079 58.100 -0.001 0.000 1.080 273 Y CB 2.292 40.766 38.460 0.023 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.302 122.139 119.800 0.063 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.121 176.076 176.000 -0.076 0.000 0.993 274 Q CA 0.107 55.907 55.803 -0.004 0.000 0.854 274 Q CB 1.535 30.269 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 0.118 177.300 177.584 -0.669 0.000 1.495 275 A CA 1.327 53.117 52.037 -0.412 0.000 0.787 275 A CB -1.362 17.551 19.000 -0.146 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.341 119.823 120.500 -0.560 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.677 175.317 176.300 -0.509 0.000 1.010 276 R CA -0.445 55.408 56.100 -0.411 0.000 0.871 276 R CB 0.181 30.405 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.095 123.050 119.950 0.008 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.421 177.210 175.800 -0.018 0.000 1.090 277 F CA 0.503 58.500 58.000 -0.005 0.000 1.065 277 F CB 2.041 41.044 39.000 0.005 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.923 109.822 108.800 0.165 0.000 2.395 278 G HA2 -0.076 3.884 3.960 0.000 0.000 0.201 278 G HA3 -0.076 3.884 3.960 0.000 0.000 0.201 278 G C -1.057 173.854 174.900 0.019 0.000 1.206 278 G CA -0.917 44.228 45.100 0.075 0.000 1.210 278 G HN 0.614 nan 8.290 nan 0.000 0.557 279 T N 1.874 116.419 114.554 -0.015 0.000 2.744 279 T HA 0.615 4.965 4.350 0.000 0.000 0.291 279 T C 0.416 175.040 174.700 -0.128 0.000 0.957 279 T CA 0.477 62.549 62.100 -0.046 0.000 1.002 279 T CB 0.466 69.323 68.868 -0.018 0.000 0.919 279 T HN 1.077 nan 8.240 nan 0.000 0.468 280 I N 0.321 120.767 120.570 -0.207 0.000 2.828 280 I HA 0.664 4.834 4.170 0.000 0.000 0.302 280 I C -1.241 174.703 176.117 -0.287 0.000 1.101 280 I CA -1.492 59.562 61.300 -0.410 0.000 1.031 280 I CB 1.884 39.333 38.000 -0.919 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.590 124.037 120.570 -0.204 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.263 176.292 176.117 -0.146 0.000 0.987 281 I CA -0.617 60.617 61.300 -0.110 0.000 1.185 281 I CB 1.464 39.459 38.000 -0.007 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.966 129.595 122.820 -0.318 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.001 178.566 177.584 -0.031 0.000 1.309 282 A CA -0.731 51.005 52.037 -0.502 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 1.820 122.352 120.500 0.053 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.140 176.528 176.300 0.147 0.000 1.011 283 R CA 1.174 57.333 56.100 0.098 0.000 1.007 283 R CB 0.144 30.483 30.300 0.065 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.072 118.777 118.700 0.248 0.000 3.063 284 N HA 0.187 4.927 4.740 0.000 0.000 0.242 284 N C -1.833 173.861 175.510 0.306 0.000 1.146 284 N CA -0.764 52.392 53.050 0.176 0.000 0.974 284 N CB 0.963 39.508 38.487 0.097 0.000 1.584 284 N HN 0.177 nan 8.380 nan 0.000 0.636 285 F N 1.467 121.465 119.950 0.080 0.000 2.678 285 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 285 F C -0.886 174.980 175.800 0.110 0.000 1.118 285 F CA -0.829 57.248 58.000 0.128 0.000 0.959 285 F CB 1.042 40.195 39.000 0.255 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.105 119.378 120.400 0.138 0.000 2.500 286 D HA 0.287 4.927 4.640 0.000 0.000 0.217 286 D C -0.309 176.102 176.300 0.184 0.000 1.159 286 D CA -0.045 53.984 54.000 0.047 0.000 0.828 286 D CB 0.903 41.715 40.800 0.019 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.315 115.076 114.554 0.345 0.000 2.982 287 T HA 0.524 4.874 4.350 0.000 0.000 0.321 287 T C -0.837 174.016 174.700 0.255 0.000 1.229 287 T CA -0.575 61.674 62.100 0.248 0.000 1.044 287 T CB 1.941 70.871 68.868 0.104 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.175 122.805 120.570 0.100 0.000 2.465 288 I HA 0.582 4.752 4.170 0.000 0.000 0.291 288 I C -0.065 175.939 176.117 -0.188 0.000 1.014 288 I CA -0.884 60.329 61.300 -0.145 0.000 1.093 288 I CB 2.024 39.961 38.000 -0.105 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.548 126.900 120.500 -0.246 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.071 174.155 176.300 -0.122 0.000 0.965 289 R CA -0.738 55.266 56.100 -0.160 0.000 0.867 289 R CB 1.349 31.575 30.300 -0.122 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.895 124.114 121.223 -0.008 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.401 176.629 176.870 0.267 0.000 1.022 290 L CA -0.198 54.717 54.840 0.125 0.000 0.814 290 L CB 1.988 44.157 42.059 0.184 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.648 119.492 115.700 0.240 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.038 174.600 0.338 0.000 1.091 291 S CA -0.554 57.750 58.200 0.174 0.000 1.057 291 S CB 1.136 64.361 63.200 0.042 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.116 119.907 119.950 0.121 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.051 174.874 175.800 0.207 0.000 1.129 292 F CA -1.212 56.880 58.000 0.153 0.000 0.948 292 F CB 1.156 40.256 39.000 0.166 0.000 1.315 292 F HN 0.363 nan 8.300 nan 0.000 0.447 293 Q N 1.464 121.425 119.800 0.269 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.934 174.229 176.000 0.273 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.348 32.105 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.519 122.872 121.223 0.218 0.000 2.305 294 L HA 0.594 4.934 4.340 0.000 0.000 0.284 294 L C -1.348 175.556 176.870 0.056 0.000 1.013 294 L CA -0.150 54.814 54.840 0.207 0.000 0.819 294 L CB 1.350 43.594 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.363 124.984 119.600 0.035 0.000 2.167 295 M HA 0.463 4.943 4.480 0.000 0.000 0.333 295 M C -0.405 175.867 176.300 -0.046 0.000 1.030 295 M CA -0.714 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.143 33.747 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.854 126.304 120.500 -0.083 0.000 2.502 296 R HA 0.204 4.544 4.340 0.000 0.000 0.292 296 R C -2.393 173.861 176.300 -0.076 0.000 0.998 296 R CA -0.911 55.108 56.100 -0.134 0.000 1.056 296 R CB 0.149 30.373 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.271 177.300 0.008 0.000 1.199 297 P CA -0.896 62.200 63.100 -0.007 0.000 0.763 297 P CB 0.640 32.358 31.700 0.030 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.145 177.300 0.026 0.000 1.150 298 P CA 1.382 64.491 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.294 119.013 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.530 175.008 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.035 0.000 0.864 299 N CB 1.899 40.404 38.487 0.028 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 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.361 176.686 176.300 0.042 0.000 1.065 300 M CA -0.822 54.516 55.300 0.064 0.000 0.916 300 M CB 2.228 34.888 32.600 0.100 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.713 113.859 114.554 0.031 0.000 2.813 301 T HA 0.240 4.590 4.350 0.000 0.000 0.297 301 T C -2.111 172.593 174.700 0.006 0.000 1.036 301 T CA -1.191 60.918 62.100 0.014 0.000 1.044 301 T CB 0.282 69.153 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.139 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.039 177.300 -0.037 0.000 1.157 302 P CA 1.822 64.915 63.100 -0.012 0.000 0.880 302 P CB -0.382 31.311 31.700 -0.012 0.000 0.791 303 A N -0.939 121.852 122.820 -0.048 0.000 1.940 303 A HA -0.178 4.142 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 1.995 53.980 52.037 -0.086 0.000 0.631 303 A CB -1.657 17.299 19.000 -0.074 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.476 119.386 119.914 -0.085 0.000 2.346 304 V HA -0.140 3.980 4.120 0.000 0.000 0.244 304 V C 3.038 179.071 176.094 -0.101 0.000 1.037 304 V CA 1.615 63.862 62.300 -0.088 0.000 1.029 304 V CB -1.236 30.614 31.823 0.045 0.000 0.663 304 V HN 0.596 nan 8.190 nan 0.000 0.454 305 A N 0.372 123.187 122.820 -0.009 0.000 1.948 305 A HA -0.210 4.110 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 2.238 54.295 52.037 0.035 0.000 0.636 305 A CB -0.788 18.235 19.000 0.039 0.000 0.815 305 A HN 0.607 nan 8.150 nan 0.000 0.449 306 A N -0.619 122.141 122.820 -0.100 0.000 2.070 306 A HA 0.058 4.378 4.320 0.000 0.000 0.220 306 A C 2.022 179.482 177.584 -0.206 0.000 1.159 306 A CA 1.368 53.337 52.037 -0.114 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.396 118.544 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.057 176.554 176.870 -0.622 0.000 1.104 307 L CA 0.363 54.743 54.840 -0.767 0.000 0.804 307 L CB -0.104 41.101 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.478 121.465 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 -0.000 0.000 0.343 308 F C -1.945 173.926 175.800 0.119 0.000 1.150 308 F CA -2.260 55.791 58.000 0.084 0.000 1.220 308 F CB 0.208 39.226 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.161 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.185 63.078 63.100 0.271 0.000 0.795 309 P CB 1.308 33.159 31.700 0.252 0.000 1.038 310 N N -0.797 118.043 118.700 0.233 0.000 2.457 310 N HA 0.121 4.861 4.740 0.000 0.000 0.180 310 N C 0.474 176.138 175.510 0.257 0.000 1.050 310 N CA 0.362 53.544 53.050 0.219 0.000 0.906 310 N CB 0.044 38.612 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.021 122.967 122.820 0.210 0.000 2.454 311 A HA 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.702 176.780 177.584 -0.171 0.000 1.079 311 A CA -0.754 51.316 52.037 0.055 0.000 0.731 311 A CB 1.197 20.206 19.000 0.014 0.000 1.299 311 A HN 0.034 nan 8.150 nan 0.000 0.413 312 Q N 1.260 120.718 119.800 -0.569 0.000 2.524 312 Q HA 0.288 4.628 4.340 0.000 0.000 0.246 312 Q C -1.866 173.971 176.000 -0.272 0.000 1.063 312 Q CA -1.146 54.183 55.803 -0.789 0.000 0.945 312 Q CB -0.018 28.317 28.738 -0.673 0.000 1.292 312 Q HN 0.599 nan 8.270 nan 0.000 0.518 313 P HA 0.041 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.066 177.300 0.005 0.000 1.216 313 P CA 0.349 63.377 63.100 -0.119 0.000 0.771 313 P CB 0.323 32.030 31.700 0.011 0.000 0.864 314 F N 1.522 121.595 119.950 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 0.221 0.000 1.122 314 F CA -0.405 57.744 58.000 0.248 0.000 1.139 314 F CB 1.088 40.292 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.470 121.797 120.200 0.212 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.111 176.027 176.600 -0.771 0.000 1.007 315 E CA 0.278 56.575 56.400 -0.171 0.000 0.890 315 E CB 0.475 30.067 29.700 -0.180 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.490 119.390 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.847 174.358 175.328 -0.206 0.000 1.019 316 H CA -0.432 55.384 56.048 -0.387 0.000 1.213 316 H CB 0.758 30.356 29.762 -0.274 0.000 1.472 316 H HN 0.145 nan 8.280 nan 0.000 0.508 317 H N 1.228 120.229 119.070 -0.115 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.249 175.645 175.328 0.113 0.000 1.070 317 H CA -0.831 55.151 56.048 -0.109 0.000 1.257 317 H CB 0.877 30.318 29.762 -0.535 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.912 126.929 122.820 0.329 0.000 2.566 318 A HA 0.182 4.502 4.320 0.000 0.000 0.245 318 A C 0.149 177.906 177.584 0.288 0.000 1.056 318 A CA 0.286 52.462 52.037 0.232 0.000 0.757 318 A CB -0.081 18.927 19.000 0.014 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.014 116.709 114.554 0.235 0.000 2.916 319 T HA 0.571 4.921 4.350 0.000 0.000 0.298 319 T C -0.389 174.414 174.700 0.171 0.000 1.031 319 T CA -0.179 62.076 62.100 0.258 0.000 0.993 319 T CB 1.440 70.487 68.868 0.299 0.000 1.045 319 T HN 1.353 nan 8.240 nan 0.000 0.454 320 V N 0.036 120.044 119.914 0.157 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 0.049 0.000 1.072 320 V CA -0.597 61.788 62.300 0.142 0.000 0.937 320 V CB 1.601 33.591 31.823 0.279 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.942 110.680 108.800 -0.104 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.897 172.771 174.900 -0.387 0.000 1.420 321 G CA -0.921 43.999 45.100 -0.301 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.524 120.467 121.223 -0.386 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.672 176.132 176.870 -0.110 0.000 0.995 322 L CA -0.809 53.885 54.840 -0.244 0.000 0.821 322 L CB 2.932 44.820 42.059 -0.285 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.683 117.212 114.554 -0.040 0.000 2.879 323 T HA 0.601 4.951 4.350 0.000 0.000 0.290 323 T C -1.138 173.597 174.700 0.059 0.000 0.993 323 T CA -0.344 61.763 62.100 0.011 0.000 0.975 323 T CB 1.781 70.650 68.868 0.001 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.911 125.188 121.223 0.091 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.028 175.945 176.870 0.173 0.000 0.980 324 L CA -0.670 54.251 54.840 0.136 0.000 0.826 324 L CB 1.161 43.309 42.059 0.149 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.946 126.544 120.500 0.164 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.148 175.251 176.300 0.165 0.000 0.968 325 R CA -0.753 55.449 56.100 0.170 0.000 0.872 325 R CB 2.271 32.643 30.300 0.120 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.802 124.484 120.570 0.186 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.235 177.412 176.117 0.100 0.000 1.098 326 I CA -0.138 61.255 61.300 0.154 0.000 1.277 326 I CB 0.867 38.968 38.000 0.167 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.741 124.004 120.200 0.105 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.299 176.600 0.168 0.000 0.987 327 E CA 0.859 57.334 56.400 0.125 0.000 0.799 327 E CB 0.075 29.862 29.700 0.145 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.196 114.596 115.700 0.152 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.798 173.886 174.600 0.140 0.000 1.149 328 S CA -0.393 57.912 58.200 0.176 0.000 0.837 328 S CB 2.635 65.943 63.200 0.179 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.520 123.435 122.820 0.157 0.000 2.566 329 A HA 0.749 5.069 4.320 0.000 0.000 0.290 329 A C -1.705 175.974 177.584 0.158 0.000 1.071 329 A CA -0.698 51.406 52.037 0.112 0.000 0.658 329 A CB 0.794 19.818 19.000 0.040 0.000 1.285 329 A HN 1.348 nan 8.150 nan 0.000 0.427 330 V N -0.268 119.709 119.914 0.106 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.348 175.767 176.094 0.035 0.000 1.045 330 V CA -0.465 61.937 62.300 0.171 0.000 0.905 330 V CB 1.365 33.276 31.823 0.147 0.000 0.997 330 V HN 1.257 nan 8.190 nan 0.000 0.436 331 C N 2.900 122.242 119.300 0.070 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.362 176.444 174.990 0.152 0.000 1.191 331 C CA -0.355 58.635 59.018 -0.046 0.000 1.517 331 C CB 1.730 29.284 27.740 -0.310 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.166 121.417 120.200 0.086 0.000 2.358 332 E HA 0.043 4.393 4.350 0.000 0.000 0.195 332 E C 0.301 176.983 176.600 0.137 0.000 1.010 332 E CA 0.584 57.071 56.400 0.146 0.000 0.856 332 E CB 0.357 30.088 29.700 0.051 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.169 115.879 115.700 0.016 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.368 174.150 174.600 -0.136 0.000 1.115 333 S CA -0.927 57.245 58.200 -0.046 0.000 1.059 333 S CB 1.937 65.121 63.200 -0.027 0.000 1.046 333 S HN 0.168 nan 8.310 nan 0.000 0.506 334 V N 1.922 121.720 119.914 -0.193 0.000 2.843 334 V HA 0.544 4.664 4.120 0.000 0.000 0.305 334 V C -0.397 175.806 176.094 0.183 0.000 1.065 334 V CA -0.019 62.201 62.300 -0.133 0.000 1.116 334 V CB -0.433 31.359 31.823 -0.052 0.000 0.968 334 V HN 0.724 nan 8.190 nan 0.000 0.487 335 L N 2.456 123.894 121.223 0.357 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.165 177.188 176.870 0.255 0.000 1.026 335 L CA -0.740 54.273 54.840 0.289 0.000 0.842 335 L CB 2.084 44.134 42.059 -0.014 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.611 123.202 122.820 -0.381 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.984 176.476 177.584 -0.207 0.000 1.094 336 A CA -0.078 51.651 52.037 -0.514 0.000 0.807 336 A CB 0.477 18.686 19.000 -1.318 0.000 1.047 336 A HN 0.780 nan 8.150 nan 0.000 0.487 337 D N -1.013 119.331 120.400 -0.094 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.173 176.436 176.300 -0.062 0.000 1.234 337 D CA 0.160 54.164 54.000 0.007 0.000 0.989 337 D CB 0.968 41.924 40.800 0.260 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.676 122.116 122.820 -0.046 0.000 2.251 338 A HA 0.287 4.607 4.320 0.000 0.000 0.209 338 A C 1.270 178.868 177.584 0.023 0.000 1.187 338 A CA 0.740 52.748 52.037 -0.048 0.000 0.823 338 A CB -0.339 18.587 19.000 -0.123 0.000 0.846 338 A HN 0.359 nan 8.150 nan 0.000 0.486 339 S N -0.845 114.878 115.700 0.039 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.446 175.023 174.600 -0.038 0.000 1.083 339 S CA -0.329 57.893 58.200 0.037 0.000 0.873 339 S CB 0.214 63.469 63.200 0.092 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.954 122.109 120.200 -0.075 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.440 176.923 176.600 -0.195 0.000 1.036 340 E CA 0.179 56.492 56.400 -0.145 0.000 0.876 340 E CB 0.773 30.370 29.700 -0.171 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.143 114.280 114.554 -0.219 0.000 3.086 341 T HA 0.047 4.397 4.350 0.000 0.000 0.250 341 T C 1.398 175.908 174.700 -0.316 0.000 1.074 341 T CA -0.127 61.840 62.100 -0.222 0.000 0.988 341 T CB 0.054 68.825 68.868 -0.162 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.204 120.513 119.600 -0.485 0.000 2.082 342 M HA 0.048 4.528 4.480 0.000 0.000 0.258 342 M C 1.968 177.821 176.300 -0.745 0.000 1.071 342 M CA 1.468 56.319 55.300 -0.748 0.000 1.103 342 M CB -1.013 30.810 32.600 -1.295 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.021 120.779 121.223 -0.775 0.000 2.012 343 L HA -0.149 4.191 4.340 0.000 0.000 0.210 343 L C 2.336 179.113 176.870 -0.154 0.000 1.073 343 L CA 2.321 56.993 54.840 -0.281 0.000 0.748 343 L CB -1.139 40.810 42.059 -0.184 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.588 122.121 122.820 -0.185 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.123 179.652 177.584 -0.093 0.000 1.175 344 A CA 1.830 53.798 52.037 -0.115 0.000 0.628 344 A CB -0.781 18.150 19.000 -0.114 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.171 118.796 118.700 -0.126 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.311 175.510 -0.032 0.000 1.036 345 N CA 1.724 54.724 53.050 -0.083 0.000 0.846 345 N CB -0.518 37.903 38.487 -0.111 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.397 121.296 119.914 -0.024 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.279 178.395 176.094 0.036 0.000 1.049 346 V CA 1.841 64.166 62.300 0.043 0.000 1.024 346 V CB -1.024 30.863 31.823 0.107 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.344 114.217 114.554 0.012 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.130 176.838 174.700 0.013 0.000 1.039 347 T CA 1.830 63.938 62.100 0.013 0.000 1.142 347 T CB -0.261 68.610 68.868 0.006 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.772 116.470 115.700 -0.003 0.000 2.368 348 S HA -0.054 4.416 4.470 0.000 0.000 0.224 348 S C 2.333 176.934 174.600 0.002 0.000 1.029 348 S CA 0.683 58.876 58.200 -0.013 0.000 0.988 348 S CB -0.434 62.749 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.019 121.960 119.914 0.047 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.431 178.630 176.094 0.175 0.000 1.051 349 V CA 1.641 64.020 62.300 0.132 0.000 1.036 349 V CB -0.597 31.324 31.823 0.163 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.418 120.157 120.500 0.126 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.430 178.784 176.300 0.090 0.000 1.131 350 R CA 1.684 57.862 56.100 0.129 0.000 0.960 350 R CB -0.322 30.041 30.300 0.106 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.175 119.999 119.800 0.039 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.055 176.000 -0.047 0.000 0.975 351 Q CA 1.372 57.178 55.803 0.005 0.000 0.836 351 Q CB -0.032 28.700 28.738 -0.010 0.000 0.896 351 Q HN 0.390 nan 8.270 nan 0.000 0.428 352 E N 0.141 120.266 120.200 -0.126 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.659 177.013 176.600 -0.410 0.000 0.994 352 E CA 1.007 57.219 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 -0.527 119.787 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.701 176.618 175.900 0.029 0.000 1.186 353 Y CA 0.001 58.117 58.100 0.026 0.000 1.266 353 Y CB 0.472 38.950 38.460 0.029 0.000 1.101 353 Y HN 0.122 nan 8.280 nan 0.000 0.517 354 A N 0.545 123.425 122.820 0.100 0.000 2.704 354 A HA -0.231 4.089 4.320 0.000 0.000 0.299 354 A C 0.116 177.759 177.584 0.100 0.000 1.507 354 A CA 0.210 52.295 52.037 0.081 0.000 0.776 354 A CB -2.320 16.719 19.000 0.065 0.000 1.027 354 A HN 0.321 nan 8.150 nan 0.000 0.475 355 I N 0.546 121.187 120.570 0.118 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.334 174.837 176.117 0.089 0.000 1.140 355 I CA -1.579 59.787 61.300 0.110 0.000 1.420 355 I CB -0.324 37.751 38.000 0.126 0.000 1.387 355 I HN 0.190 nan 8.210 nan 0.000 0.553 356 P HA 0.093 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 -0.416 62.724 63.100 0.066 0.000 0.780 356 P CB 0.463 32.196 31.700 0.055 0.000 0.898 357 V N 1.902 121.858 119.914 0.070 0.000 2.694 357 V HA 0.280 4.400 4.120 0.000 0.000 0.306 357 V C 1.262 177.399 176.094 0.071 0.000 1.054 357 V CA 0.907 63.255 62.300 0.079 0.000 1.161 357 V CB 0.103 31.966 31.823 0.067 0.000 0.916 357 V HN 0.835 nan 8.190 nan 0.000 0.490 358 G N 4.531 113.381 108.800 0.082 0.000 2.795 358 G HA2 0.557 4.517 3.960 0.000 0.000 0.267 358 G HA3 0.557 4.517 3.960 0.000 0.000 0.267 358 G C -1.515 173.400 174.900 0.024 0.000 1.362 358 G CA -0.547 44.584 45.100 0.051 0.000 1.048 358 G HN 0.574 nan 8.290 nan 0.000 0.547 359 P HA 0.078 nan 4.420 nan 0.000 0.240 359 P C 1.235 178.496 177.300 -0.065 0.000 1.190 359 P CA 0.349 63.433 63.100 -0.027 0.000 0.781 359 P CB 0.571 32.251 31.700 -0.033 0.000 0.931 360 V N -0.948 118.885 119.914 -0.134 0.000 2.490 360 V HA 0.114 4.234 4.120 0.000 0.000 0.238 360 V C 1.291 177.271 176.094 -0.190 0.000 1.056 360 V CA 0.620 62.763 62.300 -0.261 0.000 1.075 360 V CB -0.797 30.698 31.823 -0.547 0.000 0.746 360 V HN -0.118 nan 8.190 nan 0.000 0.479 361 F N 2.394 122.368 119.950 0.039 0.000 2.389 361 F HA 0.379 4.906 4.527 -0.000 0.000 0.337 361 F C -1.672 174.149 175.800 0.035 0.000 1.112 361 F CA -2.341 55.684 58.000 0.042 0.000 1.192 361 F CB 0.285 39.323 39.000 0.063 0.000 1.185 361 F HN 0.080 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.127 0.000 1.230 362 P CA -1.395 61.786 63.100 0.134 0.000 0.788 362 P CB -0.084 31.669 31.700 0.089 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.042 178.386 177.300 0.074 0.000 1.182 363 P CA 1.488 64.636 63.100 0.080 0.000 0.761 363 P CB -0.300 31.436 31.700 0.059 0.000 0.795 364 G N 3.832 112.675 108.800 0.073 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.615 175.551 174.900 0.059 0.000 0.986 364 G CA 0.130 45.266 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.795 118.843 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.517 176.867 176.300 0.084 0.000 0.487 365 M CA 0.885 56.200 55.300 0.026 0.000 0.553 365 M CB -2.552 30.034 32.600 -0.022 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.055 119.806 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.100 176.682 175.510 0.120 0.000 1.310 366 N CA 0.491 53.601 53.050 0.099 0.000 0.877 366 N CB 0.228 38.754 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.206 125.501 121.300 -0.007 0.000 2.355 367 W HA -0.200 4.460 4.660 0.000 0.000 0.309 367 W C 1.398 177.915 176.519 -0.004 0.000 1.206 367 W CA 1.265 58.599 57.345 -0.019 0.000 1.284 367 W CB -0.274 29.183 29.460 -0.006 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.199 115.750 114.554 -0.004 0.000 2.665 368 T HA -0.239 4.111 4.350 0.000 0.000 0.268 368 T C 1.075 175.682 174.700 -0.155 0.000 1.035 368 T CA 2.168 64.225 62.100 -0.071 0.000 1.151 368 T CB -0.583 68.345 68.868 0.099 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.729 121.076 120.400 -0.088 0.000 2.117 369 D HA -0.014 4.626 4.640 0.000 0.000 0.197 369 D C 2.097 178.306 176.300 -0.151 0.000 0.987 369 D CA 0.545 54.501 54.000 -0.073 0.000 0.829 369 D CB -0.495 40.298 40.800 -0.011 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.099 121.167 121.223 -0.258 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.265 178.792 176.870 -0.572 0.000 1.071 370 L CA 0.866 55.493 54.840 -0.354 0.000 0.745 370 L CB -0.108 41.696 42.059 -0.424 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.828 119.172 120.570 -0.950 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.207 178.137 176.117 -0.311 0.000 1.160 371 I CA 1.536 62.341 61.300 -0.825 0.000 1.445 371 I CB -0.235 37.166 38.000 -0.998 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.260 115.681 114.554 -0.221 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.904 175.585 174.700 -0.032 0.000 1.040 372 T CA 1.189 63.242 62.100 -0.078 0.000 1.141 372 T CB -0.191 68.652 68.868 -0.042 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.837 119.518 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.346 174.209 175.510 0.075 0.000 1.706 373 N CA -0.154 52.906 53.050 0.017 0.000 0.904 373 N CB 0.324 38.817 38.487 0.009 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.217 122.459 120.300 -0.097 0.000 2.623 374 Y HA -0.012 4.538 4.550 -0.000 0.000 0.341 374 Y C 0.916 176.777 175.900 -0.065 0.000 1.292 374 Y CA -0.641 57.401 58.100 -0.098 0.000 1.840 374 Y CB -0.010 38.375 38.460 -0.125 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.669 118.400 115.700 0.052 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.823 172.691 174.600 -0.143 0.000 1.342 375 S CA -1.198 56.971 58.200 -0.053 0.000 1.005 375 S CB 1.238 64.422 63.200 -0.027 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.080 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 1.393 64.397 63.100 -0.160 0.000 0.853 376 P CB -0.121 31.509 31.700 -0.117 0.000 0.788 377 S N -0.799 114.845 115.700 -0.094 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.539 174.600 -0.092 0.000 1.032 377 S CA 1.109 59.254 58.200 -0.091 0.000 1.005 377 S CB -0.543 62.601 63.200 -0.094 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.760 121.233 120.500 -0.046 0.000 2.096 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.884 176.300 0.223 0.000 1.127 378 R CA 1.538 57.686 56.100 0.081 0.000 0.968 378 R CB -0.651 29.798 30.300 0.249 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.010 121.229 120.200 0.033 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.121 177.721 176.600 0.000 0.000 0.985 379 E CA 1.333 57.701 56.400 -0.053 0.000 0.801 379 E CB 0.119 29.520 29.700 -0.500 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.448 120.829 120.400 -0.033 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.197 380 D C 1.707 178.053 176.300 0.077 0.000 0.987 380 D CA 0.719 54.717 54.000 -0.005 0.000 0.829 380 D CB -0.399 40.380 40.800 -0.035 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.616 119.359 118.700 0.071 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.027 177.754 175.510 0.362 0.000 1.024 381 N CA 0.305 53.439 53.050 0.140 0.000 0.852 381 N CB -0.182 38.215 38.487 -0.149 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.492 122.948 121.223 0.387 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.420 176.870 -0.076 0.000 1.077 382 L CA 1.433 56.330 54.840 0.094 0.000 0.747 382 L CB -0.382 41.643 42.059 -0.056 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.181 119.656 119.800 0.060 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.313 178.530 176.000 0.362 0.000 0.974 383 Q CA 1.567 57.478 55.803 0.181 0.000 0.840 383 Q CB -0.026 28.801 28.738 0.149 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.301 120.500 0.354 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.142 178.641 176.300 0.332 0.000 1.134 384 R CA 1.504 57.858 56.100 0.422 0.000 0.952 384 R CB -0.307 30.199 30.300 0.343 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.429 120.536 119.914 0.321 0.000 2.427 385 V HA -0.186 3.934 4.120 0.000 0.000 0.248 385 V C 1.965 178.307 176.094 0.412 0.000 1.051 385 V CA 1.682 64.173 62.300 0.318 0.000 1.048 385 V CB -0.368 31.657 31.823 0.337 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.173 119.889 119.950 0.186 0.000 2.163 386 F HA -0.174 4.353 4.527 0.000 0.000 0.297 386 F C 2.538 178.431 175.800 0.154 0.000 1.094 386 F CA 1.391 59.483 58.000 0.152 0.000 1.290 386 F CB -0.313 38.829 39.000 0.238 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.204 114.645 114.554 0.492 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.025 176.835 174.700 0.184 0.000 1.039 387 T CA 1.146 63.489 62.100 0.404 0.000 1.142 387 T CB -0.505 68.648 68.868 0.475 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.644 121.651 119.914 0.155 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.886 179.001 176.094 0.036 0.000 1.047 388 V CA 1.570 63.913 62.300 0.072 0.000 1.035 388 V CB -1.178 30.685 31.823 0.067 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N 0.821 123.663 122.820 0.037 0.000 1.933 389 A HA -0.220 4.100 4.320 0.000 0.000 0.218 389 A C 2.543 180.066 177.584 -0.102 0.000 1.175 389 A CA 2.327 54.340 52.037 -0.040 0.000 0.628 389 A CB -0.737 18.214 19.000 -0.081 0.000 0.814 389 A HN 0.693 nan 8.150 nan 0.000 0.444 390 S N -0.229 115.383 115.700 -0.146 0.000 2.402 390 S HA -0.050 4.420 4.470 0.000 0.000 0.229 390 S C 1.834 176.397 174.600 -0.062 0.000 1.021 390 S CA 1.252 59.325 58.200 -0.212 0.000 0.974 390 S CB -0.646 62.289 63.200 -0.440 0.000 0.800 390 S HN 0.478 nan 8.310 nan 0.000 0.484 391 I N 1.567 122.142 120.570 0.009 0.000 2.286 391 I HA -0.081 4.089 4.170 0.000 0.000 0.245 391 I C 3.026 179.144 176.117 0.002 0.000 1.104 391 I CA 1.279 62.614 61.300 0.058 0.000 1.397 391 I CB -0.285 37.762 38.000 0.079 0.000 1.072 391 I HN 0.300 nan 8.210 nan 0.000 0.417 392 R N 1.215 121.702 120.500 -0.021 0.000 2.081 392 R HA -0.173 4.167 4.340 0.000 0.000 0.235 392 R C 2.350 178.627 176.300 -0.038 0.000 1.131 392 R CA 1.921 58.000 56.100 -0.034 0.000 0.960 392 R CB -0.211 30.068 30.300 -0.036 0.000 0.856 392 R HN 0.419 nan 8.270 nan 0.000 0.436 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