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_K 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 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.312 32.600 -0.481 0.000 1.302 2 D N 1.571 121.847 120.400 -0.207 0.000 2.220 2 D HA -0.154 4.486 4.640 0.000 0.000 0.198 2 D C 1.648 177.977 176.300 0.049 0.000 1.001 2 D CA 2.165 56.117 54.000 -0.079 0.000 0.875 2 D CB -1.216 39.587 40.800 0.005 0.000 0.921 2 D HN 0.345 nan 8.370 nan 0.000 0.454 3 V N 0.637 120.566 119.914 0.026 0.000 2.217 3 V HA -0.330 3.790 4.120 0.000 0.000 0.248 3 V C 2.505 178.637 176.094 0.062 0.000 1.050 3 V CA 1.924 64.261 62.300 0.063 0.000 1.007 3 V CB -1.075 30.772 31.823 0.039 0.000 0.639 3 V HN 0.240 nan 8.190 nan 0.000 0.452 4 L N -0.527 120.703 121.223 0.012 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.242 179.144 176.870 0.053 0.000 1.100 4 L CA 2.834 57.676 54.840 0.003 0.000 0.819 4 L CB -1.234 40.797 42.059 -0.047 0.000 0.913 4 L HN 0.530 nan 8.230 nan 0.000 0.446 5 Y N 0.405 120.681 120.300 -0.041 0.000 1.956 5 Y HA -0.399 4.151 4.550 0.000 0.000 0.258 5 Y C 2.768 178.703 175.900 0.058 0.000 1.152 5 Y CA 2.312 60.412 58.100 0.000 0.000 1.093 5 Y CB -1.161 37.298 38.460 -0.003 0.000 0.945 5 Y HN 0.374 nan 8.280 nan 0.000 0.488 6 S N 0.833 116.522 115.700 -0.019 0.000 2.393 6 S HA -0.329 4.141 4.470 0.000 0.000 0.235 6 S C 2.050 176.604 174.600 -0.076 0.000 1.061 6 S CA 2.236 60.416 58.200 -0.034 0.000 1.129 6 S CB -1.135 62.137 63.200 0.120 0.000 1.011 6 S HN 0.568 nan 8.310 nan 0.000 0.436 7 L N 0.882 122.093 121.223 -0.019 0.000 2.230 7 L HA -0.248 4.092 4.340 0.000 0.000 0.217 7 L C 2.286 179.151 176.870 -0.009 0.000 1.090 7 L CA 1.223 56.072 54.840 0.015 0.000 0.771 7 L CB -0.894 41.191 42.059 0.042 0.000 0.892 7 L HN 0.271 nan 8.230 nan 0.000 0.438 8 S N -0.501 115.145 115.700 -0.090 0.000 2.357 8 S HA -0.060 4.410 4.470 0.000 0.000 0.209 8 S C 1.796 176.329 174.600 -0.111 0.000 1.023 8 S CA 0.388 58.529 58.200 -0.097 0.000 0.933 8 S CB -0.103 63.027 63.200 -0.117 0.000 0.897 8 S HN 0.163 nan 8.310 nan 0.000 0.529 9 K N 1.666 121.933 120.400 -0.223 0.000 2.366 9 K HA -0.095 4.225 4.320 0.000 0.000 0.202 9 K C 1.785 178.425 176.600 0.067 0.000 1.045 9 K CA 1.490 57.728 56.287 -0.081 0.000 0.934 9 K CB -0.785 31.637 32.500 -0.129 0.000 0.746 9 K HN 0.270 nan 8.250 nan 0.000 0.470 10 T N 0.641 115.193 114.554 -0.002 0.000 2.639 10 T HA -0.075 4.275 4.350 0.000 0.000 0.261 10 T C 1.594 176.269 174.700 -0.042 0.000 1.053 10 T CA 1.658 63.727 62.100 -0.052 0.000 1.158 10 T CB -0.178 68.663 68.868 -0.045 0.000 0.863 10 T HN 0.151 nan 8.240 nan 0.000 0.413 11 L N 0.803 122.009 121.223 -0.029 0.000 2.017 11 L HA -0.093 4.247 4.340 0.000 0.000 0.208 11 L C 2.717 179.554 176.870 -0.056 0.000 1.073 11 L CA 1.480 56.290 54.840 -0.050 0.000 0.745 11 L CB -0.643 41.411 42.059 -0.008 0.000 0.894 11 L HN 0.227 nan 8.230 nan 0.000 0.432 12 K N 0.811 121.191 120.400 -0.034 0.000 1.978 12 K HA -0.240 4.080 4.320 0.000 0.000 0.214 12 K C 1.454 178.041 176.600 -0.022 0.000 1.049 12 K CA 2.232 58.504 56.287 -0.025 0.000 0.939 12 K CB -0.212 32.278 32.500 -0.016 0.000 0.721 12 K HN 0.114 nan 8.250 nan 0.000 0.441 13 D N -0.242 120.161 120.400 0.005 0.000 2.411 13 D HA -0.074 4.566 4.640 0.000 0.000 0.226 13 D C 0.817 177.102 176.300 -0.026 0.000 0.988 13 D CA 0.742 54.756 54.000 0.023 0.000 0.938 13 D CB 0.251 41.120 40.800 0.114 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.292 122.485 122.820 -0.071 0.000 2.106 14 A HA 0.136 4.456 4.320 0.000 0.000 0.218 14 A C 1.919 179.425 177.584 -0.129 0.000 1.718 14 A CA 0.074 52.022 52.037 -0.147 0.000 0.768 14 A CB -0.246 18.610 19.000 -0.240 0.000 1.321 14 A HN 0.071 nan 8.150 nan 0.000 0.567 15 R N -0.050 120.383 120.500 -0.112 0.000 2.371 15 R HA -0.153 4.187 4.340 0.000 0.000 0.226 15 R C 0.438 176.704 176.300 -0.057 0.000 1.132 15 R CA 1.699 57.749 56.100 -0.084 0.000 1.027 15 R CB -0.144 30.120 30.300 -0.059 0.000 0.848 15 R HN 0.540 nan 8.270 nan 0.000 0.479 16 D N -0.546 119.824 120.400 -0.050 0.000 2.725 16 D HA -0.011 4.629 4.640 0.000 0.000 0.269 16 D C 0.897 177.180 176.300 -0.028 0.000 1.018 16 D CA 0.689 54.670 54.000 -0.032 0.000 0.956 16 D CB 0.074 40.861 40.800 -0.021 0.000 1.141 16 D HN 0.123 nan 8.370 nan 0.000 0.478 17 K N 0.467 120.847 120.400 -0.033 0.000 2.505 17 K HA 0.207 4.527 4.320 0.000 0.000 0.192 17 K C 0.080 176.665 176.600 -0.026 0.000 1.025 17 K CA 0.183 56.455 56.287 -0.025 0.000 1.086 17 K CB 0.503 32.990 32.500 -0.021 0.000 0.840 17 K HN 0.133 nan 8.250 nan 0.000 0.514 18 I N 1.724 122.272 120.570 -0.036 0.000 2.464 18 I HA 0.143 4.313 4.170 0.000 0.000 0.277 18 I C -0.743 175.370 176.117 -0.006 0.000 1.040 18 I CA -0.916 60.371 61.300 -0.021 0.000 1.153 18 I CB 1.261 39.219 38.000 -0.070 0.000 1.274 18 I HN -0.267 nan 8.210 nan 0.000 0.469 19 V N 0.780 120.705 119.914 0.019 0.000 3.087 19 V HA 0.424 4.544 4.120 0.000 0.000 0.306 19 V C 0.009 176.125 176.094 0.037 0.000 1.187 19 V CA -1.127 61.185 62.300 0.020 0.000 0.999 19 V CB 1.838 33.665 31.823 0.006 0.000 1.049 19 V HN 0.668 nan 8.190 nan 0.000 0.431 20 E N 1.092 121.313 120.200 0.035 0.000 2.786 20 E HA 0.268 4.618 4.350 0.000 0.000 0.229 20 E C 0.947 177.563 176.600 0.028 0.000 1.181 20 E CA 1.462 57.884 56.400 0.037 0.000 0.945 20 E CB -0.723 28.993 29.700 0.026 0.000 1.004 20 E HN 1.299 nan 8.360 nan 0.000 0.515 21 G N 2.845 111.664 108.800 0.031 0.000 2.535 21 G HA2 -0.227 3.733 3.960 0.000 0.000 0.095 21 G HA3 -0.227 3.733 3.960 0.000 0.000 0.095 21 G C 0.378 175.290 174.900 0.020 0.000 2.409 21 G CA -0.207 44.905 45.100 0.020 0.000 1.254 21 G HN 0.628 nan 8.290 nan 0.000 0.367 22 T N 1.978 116.544 114.554 0.020 0.000 2.785 22 T HA 0.150 4.500 4.350 0.000 0.000 0.339 22 T C 0.808 175.524 174.700 0.027 0.000 1.047 22 T CA 0.662 62.774 62.100 0.019 0.000 1.135 22 T CB -0.270 68.607 68.868 0.016 0.000 1.085 22 T HN 0.536 nan 8.240 nan 0.000 0.510 23 L N 4.277 125.515 121.223 0.025 0.000 2.418 23 L HA 0.253 4.593 4.340 0.000 0.000 0.265 23 L C 1.316 178.228 176.870 0.070 0.000 1.143 23 L CA -0.832 54.034 54.840 0.044 0.000 0.809 23 L CB 0.394 42.473 42.059 0.033 0.000 1.124 23 L HN 0.827 nan 8.230 nan 0.000 0.456 24 Y N 2.052 122.329 120.300 -0.039 0.000 2.081 24 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 24 Y C 2.672 178.562 175.900 -0.016 0.000 1.163 24 Y CA 1.941 60.018 58.100 -0.038 0.000 1.135 24 Y CB -0.368 38.059 38.460 -0.056 0.000 0.970 24 Y HN 0.779 nan 8.280 nan 0.000 0.498 25 S N 0.181 115.852 115.700 -0.049 0.000 2.461 25 S HA -0.255 4.215 4.470 0.000 0.000 0.249 25 S C 1.377 175.896 174.600 -0.136 0.000 1.012 25 S CA 1.524 59.651 58.200 -0.122 0.000 0.982 25 S CB -0.714 62.476 63.200 -0.016 0.000 0.764 25 S HN 0.627 nan 8.310 nan 0.000 0.506 26 N N 1.247 119.883 118.700 -0.107 0.000 2.398 26 N HA 0.088 4.828 4.740 0.000 0.000 0.188 26 N C 1.204 176.654 175.510 -0.100 0.000 1.122 26 N CA 1.115 54.120 53.050 -0.076 0.000 0.866 26 N CB 0.799 39.263 38.487 -0.037 0.000 0.970 26 N HN 0.699 nan 8.380 nan 0.000 0.462 27 V N -3.374 116.427 119.914 -0.188 0.000 3.432 27 V HA 0.171 4.291 4.120 0.000 0.000 0.290 27 V C 1.935 177.846 176.094 -0.305 0.000 1.591 27 V CA 0.386 62.576 62.300 -0.184 0.000 1.069 27 V CB 0.013 31.765 31.823 -0.119 0.000 0.892 27 V HN 0.082 nan 8.190 nan 0.000 0.436 28 S N 1.483 116.880 115.700 -0.505 0.000 2.368 28 S HA -0.325 4.145 4.470 0.000 0.000 0.226 28 S C 1.491 175.966 174.600 -0.208 0.000 1.044 28 S CA 2.227 60.093 58.200 -0.557 0.000 1.062 28 S CB -0.940 61.988 63.200 -0.453 0.000 0.931 28 S HN 0.648 nan 8.310 nan 0.000 0.440 29 D N 1.010 121.335 120.400 -0.124 0.000 2.309 29 D HA 0.008 4.648 4.640 0.000 0.000 0.212 29 D C 1.747 178.035 176.300 -0.019 0.000 0.968 29 D CA 0.800 54.778 54.000 -0.036 0.000 0.882 29 D CB -0.204 40.597 40.800 0.002 0.000 0.918 29 D HN 0.401 nan 8.370 nan 0.000 0.503 30 L N 0.571 121.762 121.223 -0.052 0.000 2.185 30 L HA -0.032 4.308 4.340 0.000 0.000 0.198 30 L C 2.001 178.851 176.870 -0.033 0.000 1.079 30 L CA 0.775 55.586 54.840 -0.047 0.000 0.780 30 L CB -0.498 41.532 42.059 -0.048 0.000 0.955 30 L HN -0.207 nan 8.230 nan 0.000 0.462 31 I N 0.234 120.793 120.570 -0.019 0.000 2.093 31 I HA -0.382 3.788 4.170 0.000 0.000 0.239 31 I C 2.547 178.737 176.117 0.121 0.000 1.026 31 I CA 1.466 62.817 61.300 0.085 0.000 1.295 31 I CB -1.834 36.261 38.000 0.159 0.000 1.007 31 I HN 0.437 nan 8.210 nan 0.000 0.401 32 Q N 0.327 120.169 119.800 0.069 0.000 1.914 32 Q HA -0.348 3.992 4.340 0.000 0.000 0.222 32 Q C 2.159 178.167 176.000 0.012 0.000 1.031 32 Q CA 2.739 58.571 55.803 0.048 0.000 0.886 32 Q CB -0.972 27.782 28.738 0.026 0.000 0.982 32 Q HN 0.645 nan 8.270 nan 0.000 0.417 33 Q N 0.144 119.921 119.800 -0.038 0.000 2.124 33 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 33 Q C 1.794 177.731 176.000 -0.105 0.000 1.015 33 Q CA 2.395 58.124 55.803 -0.123 0.000 0.890 33 Q CB -0.896 27.659 28.738 -0.306 0.000 0.966 33 Q HN 0.351 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 1.912 177.631 175.800 -0.134 0.000 1.159 34 F CA 2.428 60.317 58.000 -0.185 0.000 1.183 34 F CB -1.034 37.869 39.000 -0.161 0.000 0.959 34 F HN 0.252 nan 8.300 nan 0.000 0.490 35 N N 0.408 118.997 118.700 -0.186 0.000 2.058 35 N HA -0.373 4.367 4.740 0.000 0.000 0.200 35 N C 1.857 177.213 175.510 -0.256 0.000 1.033 35 N CA 2.085 54.990 53.050 -0.241 0.000 0.880 35 N CB -1.078 37.394 38.487 -0.025 0.000 1.069 35 N HN 0.454 nan 8.380 nan 0.000 0.461 36 Q N 1.124 120.831 119.800 -0.155 0.000 2.188 36 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 36 Q C 2.020 177.915 176.000 -0.175 0.000 1.018 36 Q CA 2.251 57.977 55.803 -0.129 0.000 0.910 36 Q CB -0.554 28.127 28.738 -0.096 0.000 0.979 36 Q HN 0.543 nan 8.270 nan 0.000 0.413 37 M N -0.551 118.897 119.600 -0.254 0.000 2.200 37 M HA -0.190 4.290 4.480 0.000 0.000 0.261 37 M C 1.980 178.137 176.300 -0.237 0.000 1.074 37 M CA 2.385 57.533 55.300 -0.253 0.000 1.098 37 M CB -0.358 32.043 32.600 -0.332 0.000 1.268 37 M HN 0.426 nan 8.290 nan 0.000 0.432 38 I N 0.734 121.099 120.570 -0.341 0.000 2.178 38 I HA -0.450 3.720 4.170 0.000 0.000 0.243 38 I C 2.349 178.421 176.117 -0.075 0.000 1.019 38 I CA 2.170 63.359 61.300 -0.185 0.000 1.294 38 I CB -1.114 36.747 38.000 -0.232 0.000 0.996 38 I HN 0.482 nan 8.210 nan 0.000 0.415 39 I N 0.473 120.981 120.570 -0.104 0.000 2.052 39 I HA -0.335 3.835 4.170 0.000 0.000 0.235 39 I C 2.673 178.728 176.117 -0.104 0.000 1.046 39 I CA 2.326 63.583 61.300 -0.073 0.000 1.308 39 I CB -1.026 36.928 38.000 -0.076 0.000 1.031 39 I HN 0.291 nan 8.210 nan 0.000 0.395 40 T N 1.149 115.607 114.554 -0.160 0.000 2.714 40 T HA -0.241 4.109 4.350 0.000 0.000 0.268 40 T C 1.759 176.265 174.700 -0.324 0.000 1.036 40 T CA 1.560 63.504 62.100 -0.260 0.000 1.148 40 T CB -0.176 68.510 68.868 -0.304 0.000 0.856 40 T HN 0.176 nan 8.240 nan 0.000 0.462 41 M N 1.245 120.698 119.600 -0.245 0.000 2.111 41 M HA 0.079 4.559 4.480 0.000 0.000 0.257 41 M C 0.846 177.074 176.300 -0.120 0.000 1.096 41 M CA 0.708 55.840 55.300 -0.280 0.000 1.117 41 M CB -1.580 30.844 32.600 -0.293 0.000 1.265 41 M HN 0.138 nan 8.290 nan 0.000 0.427 42 N N 1.490 120.240 118.700 0.084 0.000 1.807 42 N HA -0.048 4.692 4.740 0.000 0.000 0.325 42 N C 1.127 176.709 175.510 0.119 0.000 1.287 42 N CA 1.427 54.607 53.050 0.217 0.000 0.790 42 N CB -0.133 38.471 38.487 0.195 0.000 1.020 42 N HN 0.729 nan 8.380 nan 0.000 0.505 43 G N 1.740 110.642 108.800 0.171 0.000 2.278 43 G HA2 -0.232 3.728 3.960 0.000 0.000 0.210 43 G HA3 -0.232 3.728 3.960 0.000 0.000 0.210 43 G C 0.001 174.976 174.900 0.124 0.000 1.000 43 G CA -0.413 44.756 45.100 0.116 0.000 0.635 43 G HN 0.595 nan 8.290 nan 0.000 0.495 44 N N 1.338 120.119 118.700 0.134 0.000 2.443 44 N HA 0.483 5.223 4.740 0.000 0.000 0.295 44 N C -0.637 175.065 175.510 0.320 0.000 1.076 44 N CA -0.107 53.051 53.050 0.180 0.000 0.919 44 N CB 1.431 40.052 38.487 0.222 0.000 1.176 44 N HN 0.497 nan 8.380 nan 0.000 0.487 45 E N 0.932 121.288 120.200 0.259 0.000 2.207 45 E HA 0.499 4.849 4.350 0.000 0.000 0.270 45 E C -1.036 175.728 176.600 0.272 0.000 0.927 45 E CA -0.485 56.135 56.400 0.367 0.000 0.799 45 E CB 1.476 31.308 29.700 0.220 0.000 1.172 45 E HN 0.311 nan 8.360 nan 0.000 0.404 46 F N 0.790 120.925 119.950 0.308 0.000 2.588 46 F HA 0.311 4.838 4.527 0.000 0.000 0.314 46 F C -0.472 175.597 175.800 0.447 0.000 1.069 46 F CA -0.810 57.388 58.000 0.330 0.000 0.931 46 F CB 2.039 41.255 39.000 0.360 0.000 1.260 46 F HN 0.309 nan 8.300 nan 0.000 0.465 47 Q N 0.027 120.113 119.800 0.476 0.000 2.315 47 Q HA 0.791 5.131 4.340 0.000 0.000 0.273 47 Q C -1.430 174.764 176.000 0.323 0.000 1.053 47 Q CA -0.950 55.084 55.803 0.386 0.000 0.817 47 Q CB 2.632 31.488 28.738 0.196 0.000 1.326 47 Q HN 0.691 nan 8.270 nan 0.000 0.423 48 T N -1.118 113.637 114.554 0.336 0.000 2.896 48 T HA 0.905 5.255 4.350 0.000 0.000 0.297 48 T C 0.414 175.193 174.700 0.131 0.000 1.108 48 T CA -0.071 62.154 62.100 0.209 0.000 1.004 48 T CB 1.530 70.525 68.868 0.212 0.000 1.159 48 T HN 1.642 nan 8.240 nan 0.000 0.499 49 G N -0.010 108.826 108.800 0.059 0.000 2.500 49 G HA2 0.385 4.345 3.960 0.000 0.000 0.209 49 G HA3 0.385 4.345 3.960 0.000 0.000 0.209 49 G C 0.500 175.414 174.900 0.024 0.000 1.283 49 G CA 0.539 45.651 45.100 0.021 0.000 0.960 49 G HN 2.659 nan 8.290 nan 0.000 0.528 50 G N -1.243 107.568 108.800 0.018 0.000 2.165 50 G HA2 0.198 4.158 3.960 0.000 0.000 0.226 50 G HA3 0.198 4.158 3.960 0.000 0.000 0.226 50 G C 0.126 175.040 174.900 0.022 0.000 1.035 50 G CA 0.860 45.973 45.100 0.021 0.000 0.744 50 G HN 2.231 nan 8.290 nan 0.000 0.501 51 I N -0.283 120.300 120.570 0.022 0.000 2.599 51 I HA 0.534 4.704 4.170 0.000 0.000 0.285 51 I C 0.721 176.863 176.117 0.042 0.000 1.168 51 I CA 0.691 62.010 61.300 0.031 0.000 1.060 51 I CB 0.824 38.842 38.000 0.031 0.000 1.249 51 I HN 1.698 nan 8.210 nan 0.000 0.442 52 G N 6.574 115.403 108.800 0.048 0.000 2.552 52 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 52 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 52 G C 0.240 175.183 174.900 0.072 0.000 1.234 52 G CA 0.279 45.417 45.100 0.064 0.000 0.944 52 G HN 0.707 nan 8.290 nan 0.000 0.568 53 N N 0.444 119.207 118.700 0.106 0.000 2.471 53 N HA 0.117 4.857 4.740 0.000 0.000 0.205 53 N C 0.401 176.004 175.510 0.156 0.000 1.251 53 N CA 0.316 53.443 53.050 0.128 0.000 0.843 53 N CB -0.162 38.414 38.487 0.148 0.000 1.044 53 N HN 0.480 nan 8.380 nan 0.000 0.461 54 L N 1.489 122.755 121.223 0.072 0.000 2.265 54 L HA 0.436 4.776 4.340 0.000 0.000 0.288 54 L C -2.206 174.646 176.870 -0.029 0.000 1.058 54 L CA -1.678 53.131 54.840 -0.052 0.000 0.809 54 L CB 0.744 42.727 42.059 -0.126 0.000 1.179 54 L HN -0.125 nan 8.230 nan 0.000 0.429 55 P HA 0.107 nan 4.420 nan 0.000 0.271 55 P C -0.799 176.499 177.300 -0.004 0.000 1.233 55 P CA 0.378 63.474 63.100 -0.007 0.000 0.795 55 P CB 0.352 32.051 31.700 -0.002 0.000 0.936 56 I N 0.179 120.747 120.570 -0.004 0.000 2.833 56 I HA 0.295 4.465 4.170 0.000 0.000 0.286 56 I C 0.299 176.396 176.117 -0.033 0.000 1.287 56 I CA -0.392 60.913 61.300 0.008 0.000 1.046 56 I CB 0.248 38.253 38.000 0.008 0.000 1.612 56 I HN 0.073 nan 8.210 nan 0.000 0.585 57 R N 2.088 122.554 120.500 -0.055 0.000 2.357 57 R HA 0.412 4.752 4.340 0.000 0.000 0.296 57 R C -0.493 175.543 176.300 -0.440 0.000 1.052 57 R CA -0.580 55.331 56.100 -0.315 0.000 0.988 57 R CB 0.810 30.788 30.300 -0.537 0.000 1.025 57 R HN 0.288 nan 8.270 nan 0.000 0.469 58 N N 1.442 119.822 118.700 -0.533 0.000 2.399 58 N HA 0.375 5.115 4.740 0.000 0.000 0.295 58 N C -1.531 173.686 175.510 -0.488 0.000 1.048 58 N CA -0.384 52.478 53.050 -0.312 0.000 0.886 58 N CB 0.951 39.398 38.487 -0.068 0.000 1.185 58 N HN 0.315 nan 8.380 nan 0.000 0.487 59 W N 0.708 122.145 121.300 0.229 0.000 2.819 59 W HA 0.570 5.230 4.660 0.000 0.000 0.337 59 W C -0.038 176.668 176.519 0.312 0.000 1.077 59 W CA -0.675 56.800 57.345 0.216 0.000 1.226 59 W CB 0.905 30.434 29.460 0.116 0.000 1.419 59 W HN 0.216 nan 8.180 nan 0.000 0.502 60 N N 0.753 119.716 118.700 0.438 0.000 2.380 60 N HA 0.624 5.364 4.740 0.000 0.000 0.290 60 N C -2.007 173.691 175.510 0.315 0.000 1.236 60 N CA -0.625 52.687 53.050 0.436 0.000 0.780 60 N CB 1.945 40.574 38.487 0.238 0.000 1.438 60 N HN 0.239 nan 8.380 nan 0.000 0.491 61 F N 0.428 120.532 119.950 0.256 0.000 2.569 61 F HA 0.347 4.874 4.527 0.000 0.000 0.312 61 F C -0.239 175.712 175.800 0.251 0.000 1.109 61 F CA -0.889 57.318 58.000 0.346 0.000 0.919 61 F CB 1.778 40.902 39.000 0.205 0.000 1.211 61 F HN 0.357 nan 8.300 nan 0.000 0.446 62 D N 1.775 122.441 120.400 0.445 0.000 3.496 62 D HA 0.054 4.694 4.640 0.000 0.000 0.225 62 D C -1.713 174.587 176.300 -0.001 0.000 1.490 62 D CA -0.065 54.042 54.000 0.179 0.000 1.147 62 D CB -0.949 39.866 40.800 0.026 0.000 1.335 62 D HN 0.119 nan 8.370 nan 0.000 0.720 63 F N 0.846 120.836 119.950 0.068 0.000 2.483 63 F HA 0.737 5.264 4.527 0.000 0.000 0.329 63 F C 1.813 177.632 175.800 0.031 0.000 1.064 63 F CA 0.004 58.030 58.000 0.042 0.000 0.986 63 F CB 1.270 40.320 39.000 0.084 0.000 1.218 63 F HN 0.147 nan 8.300 nan 0.000 0.484 64 G N 0.569 109.478 108.800 0.181 0.000 2.447 64 G HA2 0.400 4.360 3.960 0.000 0.000 0.269 64 G HA3 0.400 4.360 3.960 0.000 0.000 0.269 64 G C -0.189 174.783 174.900 0.120 0.000 1.455 64 G CA -0.183 44.984 45.100 0.111 0.000 1.061 64 G HN 0.511 nan 8.290 nan 0.000 0.545 65 L N -2.331 118.951 121.223 0.097 0.000 2.816 65 L HA 0.645 4.985 4.340 0.000 0.000 0.245 65 L C -0.761 176.190 176.870 0.135 0.000 1.687 65 L CA -0.811 54.090 54.840 0.103 0.000 1.762 65 L CB 0.975 43.078 42.059 0.074 0.000 2.007 65 L HN 0.252 nan 8.230 nan 0.000 0.558 66 L N -0.440 120.877 121.223 0.157 0.000 2.455 66 L HA 0.507 4.847 4.340 0.000 0.000 0.264 66 L C -0.202 176.786 176.870 0.197 0.000 0.968 66 L CA -0.734 54.239 54.840 0.221 0.000 0.827 66 L CB 1.865 44.093 42.059 0.281 0.000 1.317 66 L HN 0.496 nan 8.230 nan 0.000 0.407 67 G N -0.132 108.800 108.800 0.219 0.000 2.254 67 G HA2 0.272 4.232 3.960 0.000 0.000 0.253 67 G HA3 0.272 4.232 3.960 0.000 0.000 0.253 67 G C 0.809 175.649 174.900 -0.099 0.000 1.246 67 G CA 0.345 45.463 45.100 0.030 0.000 0.946 67 G HN 0.756 nan 8.290 nan 0.000 0.474 68 T N -0.557 113.909 114.554 -0.147 0.000 3.163 68 T HA 0.107 4.457 4.350 0.000 0.000 0.252 68 T C 1.774 176.168 174.700 -0.510 0.000 1.056 68 T CA 0.613 62.528 62.100 -0.308 0.000 0.947 68 T CB -0.017 68.817 68.868 -0.057 0.000 1.016 68 T HN 0.551 nan 8.240 nan 0.000 0.554 69 T N 1.564 115.885 114.554 -0.389 0.000 3.053 69 T HA 0.293 4.643 4.350 0.000 0.000 0.223 69 T C 1.005 175.470 174.700 -0.391 0.000 1.015 69 T CA -0.527 61.383 62.100 -0.317 0.000 1.655 69 T CB -0.999 67.752 68.868 -0.195 0.000 1.279 69 T HN 0.338 nan 8.240 nan 0.000 0.431 70 L N 2.225 123.248 121.223 -0.334 0.000 3.127 70 L HA -0.114 4.226 4.340 0.000 0.000 0.373 70 L C 1.658 178.375 176.870 -0.256 0.000 1.223 70 L CA -0.041 54.628 54.840 -0.285 0.000 0.806 70 L CB -0.035 41.826 42.059 -0.331 0.000 1.070 70 L HN 0.433 nan 8.230 nan 0.000 0.630 71 L N 1.671 122.812 121.223 -0.138 0.000 2.102 71 L HA 0.020 4.360 4.340 0.000 0.000 0.202 71 L C 0.676 177.534 176.870 -0.019 0.000 1.076 71 L CA 0.996 55.803 54.840 -0.055 0.000 0.761 71 L CB -0.141 41.896 42.059 -0.036 0.000 0.921 71 L HN 0.671 nan 8.230 nan 0.000 0.444 72 N N -0.768 117.903 118.700 -0.047 0.000 2.402 72 N HA 0.502 5.242 4.740 0.000 0.000 0.294 72 N C -1.090 174.382 175.510 -0.063 0.000 1.203 72 N CA -0.571 52.462 53.050 -0.028 0.000 0.838 72 N CB 1.543 40.020 38.487 -0.017 0.000 1.306 72 N HN -0.075 nan 8.380 nan 0.000 0.510 73 L N 1.280 122.488 121.223 -0.026 0.000 2.265 73 L HA 0.344 4.684 4.340 0.000 0.000 0.288 73 L C -0.150 176.734 176.870 0.025 0.000 1.058 73 L CA -0.824 54.009 54.840 -0.012 0.000 0.809 73 L CB 0.335 42.443 42.059 0.082 0.000 1.179 73 L HN 0.597 nan 8.230 nan 0.000 0.429 74 D N 3.100 123.518 120.400 0.029 0.000 2.175 74 D HA 0.246 4.886 4.640 0.000 0.000 0.248 74 D C 0.852 177.207 176.300 0.091 0.000 1.047 74 D CA -0.326 53.701 54.000 0.045 0.000 0.883 74 D CB 2.147 42.961 40.800 0.024 0.000 1.180 74 D HN 0.499 nan 8.370 nan 0.000 0.438 75 A N 3.800 126.656 122.820 0.061 0.000 1.909 75 A HA -0.415 3.905 4.320 0.000 0.000 0.221 75 A C 1.953 179.577 177.584 0.067 0.000 1.223 75 A CA 2.658 54.728 52.037 0.055 0.000 0.658 75 A CB -1.397 17.622 19.000 0.032 0.000 0.831 75 A HN 0.815 nan 8.150 nan 0.000 0.462 76 N N -1.914 116.826 118.700 0.067 0.000 2.184 76 N HA -0.247 4.493 4.740 0.000 0.000 0.190 76 N C 1.490 177.061 175.510 0.102 0.000 1.011 76 N CA 2.157 55.247 53.050 0.067 0.000 0.867 76 N CB -0.444 38.080 38.487 0.061 0.000 0.993 76 N HN 0.602 nan 8.380 nan 0.000 0.433 77 Y N 0.242 120.539 120.300 -0.006 0.000 2.200 77 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 77 Y C 2.059 177.952 175.900 -0.011 0.000 1.137 77 Y CA 1.243 59.339 58.100 -0.007 0.000 1.163 77 Y CB -0.548 37.908 38.460 -0.007 0.000 0.988 77 Y HN -0.044 nan 8.280 nan 0.000 0.518 78 V N 0.463 120.381 119.914 0.006 0.000 2.214 78 V HA -0.321 3.799 4.120 0.000 0.000 0.244 78 V C 2.386 178.410 176.094 -0.116 0.000 1.045 78 V CA 2.255 64.502 62.300 -0.088 0.000 0.993 78 V CB -0.885 30.931 31.823 -0.011 0.000 0.633 78 V HN 0.283 nan 8.190 nan 0.000 0.449 79 E N 0.847 121.017 120.200 -0.051 0.000 2.164 79 E HA -0.283 4.067 4.350 0.000 0.000 0.206 79 E C 2.299 178.867 176.600 -0.054 0.000 1.032 79 E CA 2.434 58.810 56.400 -0.039 0.000 0.832 79 E CB -0.838 28.855 29.700 -0.012 0.000 0.742 79 E HN 0.870 nan 8.360 nan 0.000 0.460 80 T N -2.229 112.282 114.554 -0.072 0.000 3.113 80 T HA 0.211 4.561 4.350 0.000 0.000 0.263 80 T C 1.645 176.279 174.700 -0.109 0.000 1.143 80 T CA 0.972 63.032 62.100 -0.068 0.000 1.090 80 T CB 0.191 69.027 68.868 -0.054 0.000 0.922 80 T HN 0.180 nan 8.240 nan 0.000 0.521 81 A N 1.609 124.322 122.820 -0.179 0.000 1.938 81 A HA 0.366 4.686 4.320 0.000 0.000 0.207 81 A C 2.453 179.957 177.584 -0.132 0.000 1.292 81 A CA 0.091 51.999 52.037 -0.215 0.000 0.700 81 A CB -0.292 18.478 19.000 -0.384 0.000 0.947 81 A HN 0.332 nan 8.150 nan 0.000 0.476 82 R N 0.418 120.851 120.500 -0.111 0.000 2.117 82 R HA -0.170 4.170 4.340 0.000 0.000 0.243 82 R C 2.036 178.334 176.300 -0.003 0.000 1.143 82 R CA 1.537 57.601 56.100 -0.060 0.000 0.968 82 R CB -0.319 29.955 30.300 -0.042 0.000 0.863 82 R HN 0.624 nan 8.270 nan 0.000 0.444 83 N N -0.032 118.673 118.700 0.009 0.000 2.364 83 N HA -0.112 4.628 4.740 0.000 0.000 0.183 83 N C 0.791 176.370 175.510 0.114 0.000 1.022 83 N CA 1.398 54.482 53.050 0.056 0.000 0.883 83 N CB 0.162 38.673 38.487 0.041 0.000 0.965 83 N HN 0.149 nan 8.380 nan 0.000 0.438 84 T N 0.382 114.992 114.554 0.093 0.000 3.051 84 T HA 0.231 4.581 4.350 0.000 0.000 0.255 84 T C 1.956 176.724 174.700 0.113 0.000 1.085 84 T CA -0.026 62.163 62.100 0.148 0.000 1.109 84 T CB 0.452 69.391 68.868 0.118 0.000 0.921 84 T HN 0.180 nan 8.240 nan 0.000 0.488 85 I N 1.248 121.842 120.570 0.040 0.000 2.333 85 I HA -0.065 4.105 4.170 0.000 0.000 0.246 85 I C 1.843 178.073 176.117 0.189 0.000 1.106 85 I CA 0.902 62.223 61.300 0.035 0.000 1.411 85 I CB -0.262 37.706 38.000 -0.054 0.000 1.082 85 I HN 0.063 nan 8.210 nan 0.000 0.420 86 D N 0.223 120.721 120.400 0.163 0.000 2.411 86 D HA -0.211 4.429 4.640 0.000 0.000 0.226 86 D C 1.536 178.005 176.300 0.282 0.000 0.988 86 D CA 1.174 55.284 54.000 0.183 0.000 0.938 86 D CB 0.022 40.906 40.800 0.140 0.000 0.883 86 D HN 0.409 nan 8.370 nan 0.000 0.525 87 Y N -0.725 119.696 120.300 0.202 0.000 2.479 87 Y HA 0.032 4.582 4.550 0.000 0.000 0.283 87 Y C 1.574 177.521 175.900 0.079 0.000 1.109 87 Y CA 0.389 58.579 58.100 0.150 0.000 1.239 87 Y CB -0.073 38.441 38.460 0.089 0.000 1.108 87 Y HN -0.210 nan 8.280 nan 0.000 0.548 88 F N -1.031 118.925 119.950 0.010 0.000 2.234 88 F HA -0.090 4.437 4.527 0.000 0.000 0.296 88 F C 2.206 178.020 175.800 0.024 0.000 1.089 88 F CA 1.062 59.053 58.000 -0.015 0.000 1.343 88 F CB -1.004 38.001 39.000 0.008 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.209 120.245 119.914 0.203 0.000 2.222 89 V HA -0.337 3.783 4.120 0.000 0.000 0.240 89 V C 2.050 178.167 176.094 0.038 0.000 1.040 89 V CA 2.246 64.605 62.300 0.099 0.000 0.988 89 V CB -0.929 30.948 31.823 0.090 0.000 0.633 89 V HN 0.179 nan 8.190 nan 0.000 0.452 90 D N -0.932 119.510 120.400 0.069 0.000 2.369 90 D HA -0.227 4.413 4.640 0.000 0.000 0.213 90 D C 1.544 177.826 176.300 -0.030 0.000 0.982 90 D CA 1.107 55.153 54.000 0.076 0.000 0.931 90 D CB -0.115 40.790 40.800 0.174 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.092 119.612 119.950 -0.410 0.000 2.135 91 F HA -0.018 4.509 4.527 0.000 0.000 0.280 91 F C 2.225 177.652 175.800 -0.622 0.000 1.109 91 F CA 0.762 58.211 58.000 -0.919 0.000 1.163 91 F CB -0.828 37.568 39.000 -1.007 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.189 120.784 119.914 -0.531 0.000 2.311 92 V HA -0.407 3.713 4.120 0.000 0.000 0.256 92 V C 2.163 178.009 176.094 -0.414 0.000 1.077 92 V CA 2.374 64.372 62.300 -0.504 0.000 1.067 92 V CB -1.098 30.626 31.823 -0.166 0.000 0.659 92 V HN 0.452 nan 8.190 nan 0.000 0.451 93 D N 0.525 120.767 120.400 -0.262 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 1.999 178.172 176.300 -0.212 0.000 0.995 93 D CA 1.745 55.650 54.000 -0.159 0.000 0.834 93 D CB -0.414 40.348 40.800 -0.063 0.000 0.967 93 D HN 0.387 nan 8.370 nan 0.000 0.446 94 N N -0.541 118.004 118.700 -0.259 0.000 2.513 94 N HA -0.108 4.632 4.740 0.000 0.000 0.187 94 N C 1.612 176.914 175.510 -0.347 0.000 1.056 94 N CA 0.429 53.349 53.050 -0.217 0.000 0.907 94 N CB 0.320 38.804 38.487 -0.006 0.000 0.954 94 N HN 0.189 nan 8.380 nan 0.000 0.445 95 V N -0.251 119.332 119.914 -0.551 0.000 2.436 95 V HA -0.111 4.009 4.120 0.000 0.000 0.240 95 V C 2.496 178.426 176.094 -0.274 0.000 1.040 95 V CA 0.698 62.688 62.300 -0.517 0.000 1.052 95 V CB -0.550 30.815 31.823 -0.763 0.000 0.707 95 V HN 0.281 nan 8.190 nan 0.000 0.469 96 C N 0.666 119.826 119.300 -0.234 0.000 2.386 96 C HA -0.264 4.196 4.460 0.000 0.000 0.279 96 C C 2.994 177.936 174.990 -0.080 0.000 1.208 96 C CA 1.826 60.770 59.018 -0.124 0.000 1.747 96 C CB -1.030 26.654 27.740 -0.092 0.000 2.046 96 C HN 0.525 nan 8.230 nan 0.000 0.453 97 M N 0.485 120.034 119.600 -0.085 0.000 2.116 97 M HA -0.247 4.233 4.480 0.000 0.000 0.255 97 M C 1.757 178.025 176.300 -0.054 0.000 1.075 97 M CA 2.381 57.647 55.300 -0.057 0.000 1.087 97 M CB -1.108 31.428 32.600 -0.106 0.000 1.340 97 M HN 0.450 nan 8.290 nan 0.000 0.402 98 D N 0.328 120.679 120.400 -0.081 0.000 2.149 98 D HA -0.200 4.440 4.640 0.000 0.000 0.198 98 D C 1.755 178.047 176.300 -0.013 0.000 0.990 98 D CA 1.316 55.287 54.000 -0.048 0.000 0.839 98 D CB 0.061 40.831 40.800 -0.050 0.000 0.948 98 D HN 0.331 nan 8.370 nan 0.000 0.460 99 E N -1.116 119.074 120.200 -0.016 0.000 2.463 99 E HA 0.163 4.513 4.350 0.000 0.000 0.193 99 E C 0.853 177.483 176.600 0.051 0.000 1.041 99 E CA 0.052 56.459 56.400 0.013 0.000 0.879 99 E CB -0.055 29.641 29.700 -0.006 0.000 0.997 99 E HN 0.285 nan 8.360 nan 0.000 0.478 100 M N 0.189 119.822 119.600 0.054 0.000 2.549 100 M HA 0.123 4.603 4.480 0.000 0.000 0.273 100 M C 0.508 176.885 176.300 0.129 0.000 1.213 100 M CA -0.059 55.301 55.300 0.101 0.000 0.976 100 M CB 0.921 33.570 32.600 0.081 0.000 1.457 100 M HN 0.181 nan 8.290 nan 0.000 0.485 101 V N -3.983 115.999 119.914 0.114 0.000 3.245 101 V HA 0.304 4.424 4.120 0.000 0.000 0.246 101 V C 0.638 176.803 176.094 0.118 0.000 1.487 101 V CA -0.442 61.935 62.300 0.129 0.000 1.154 101 V CB -0.009 31.870 31.823 0.092 0.000 0.971 101 V HN 0.215 nan 8.190 nan 0.000 0.443 102 R N 3.290 123.839 120.500 0.082 0.000 2.401 102 R HA 0.490 4.830 4.340 0.000 0.000 0.299 102 R C -0.293 176.036 176.300 0.049 0.000 1.064 102 R CA 0.274 56.407 56.100 0.056 0.000 1.000 102 R CB 0.411 30.734 30.300 0.037 0.000 0.973 102 R HN 0.757 nan 8.270 nan 0.000 0.438 103 E N 1.066 121.273 120.200 0.010 0.000 2.336 103 E HA 0.543 4.893 4.350 0.000 0.000 0.267 103 E C -1.076 175.489 176.600 -0.059 0.000 0.906 103 E CA -1.006 55.360 56.400 -0.057 0.000 0.781 103 E CB 2.268 31.877 29.700 -0.153 0.000 1.261 103 E HN 0.357 nan 8.360 nan 0.000 0.436 104 S N -0.044 115.608 115.700 -0.080 0.000 2.537 104 S HA 0.107 4.577 4.470 0.000 0.000 0.270 104 S C -0.064 174.494 174.600 -0.069 0.000 1.142 104 S CA -0.446 57.721 58.200 -0.056 0.000 0.870 104 S CB 1.872 65.056 63.200 -0.027 0.000 1.112 104 S HN 0.536 nan 8.310 nan 0.000 0.466 105 Q N 2.519 122.286 119.800 -0.055 0.000 1.984 105 Q HA -0.022 4.318 4.340 0.000 0.000 0.196 105 Q C 2.286 178.260 176.000 -0.043 0.000 0.975 105 Q CA 1.302 57.073 55.803 -0.054 0.000 0.827 105 Q CB -0.465 28.248 28.738 -0.043 0.000 0.894 105 Q HN 0.790 nan 8.270 nan 0.000 0.438 106 R N 1.055 121.537 120.500 -0.031 0.000 2.177 106 R HA -0.124 4.216 4.340 0.000 0.000 0.221 106 R C 0.391 176.677 176.300 -0.023 0.000 1.110 106 R CA 1.437 57.523 56.100 -0.024 0.000 0.875 106 R CB -1.378 28.912 30.300 -0.017 0.000 0.810 106 R HN 0.091 nan 8.270 nan 0.000 0.437 107 N N 1.005 119.696 118.700 -0.015 0.000 3.301 107 N HA 0.247 4.987 4.740 0.000 0.000 0.289 107 N C 0.430 175.938 175.510 -0.004 0.000 1.343 107 N CA 0.344 53.390 53.050 -0.006 0.000 1.136 107 N CB 0.875 39.366 38.487 0.005 0.000 1.402 107 N HN 0.561 nan 8.380 nan 0.000 0.516 108 G N 0.044 108.831 108.800 -0.021 0.000 2.625 108 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 108 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 108 G C 1.399 176.304 174.900 0.008 0.000 1.132 108 G CA 0.407 45.490 45.100 -0.028 0.000 0.782 108 G HN 0.473 nan 8.290 nan 0.000 0.538 109 I N 1.276 121.862 120.570 0.028 0.000 2.260 109 I HA 0.450 4.620 4.170 0.000 0.000 0.237 109 I C 1.924 178.128 176.117 0.144 0.000 1.075 109 I CA 0.355 61.703 61.300 0.079 0.000 1.376 109 I CB -0.754 37.270 38.000 0.041 0.000 1.107 109 I HN 0.142 nan 8.210 nan 0.000 0.420 110 A N 1.593 124.485 122.820 0.118 0.000 2.532 110 A HA 0.206 4.526 4.320 0.000 0.000 0.248 110 A C -1.952 175.692 177.584 0.101 0.000 1.118 110 A CA -0.295 51.821 52.037 0.131 0.000 0.805 110 A CB -1.708 17.341 19.000 0.082 0.000 1.068 110 A HN 0.397 nan 8.150 nan 0.000 0.518 111 P HA 0.059 nan 4.420 nan 0.000 0.278 111 P C 0.416 177.733 177.300 0.029 0.000 1.268 111 P CA 0.206 63.329 63.100 0.038 0.000 0.813 111 P CB 0.301 32.007 31.700 0.009 0.000 1.180 112 Q N -2.458 117.351 119.800 0.015 0.000 2.378 112 Q HA 0.055 4.395 4.340 0.000 0.000 0.184 112 Q C 0.301 176.304 176.000 0.005 0.000 0.715 112 Q CA 0.299 56.109 55.803 0.012 0.000 0.903 112 Q CB -0.645 28.105 28.738 0.020 0.000 1.266 112 Q HN 0.569 nan 8.270 nan 0.000 0.415 113 S N 1.879 117.581 115.700 0.004 0.000 2.572 113 S HA 0.079 4.549 4.470 0.000 0.000 0.279 113 S C 0.534 175.131 174.600 -0.006 0.000 1.341 113 S CA -0.042 58.159 58.200 0.003 0.000 1.043 113 S CB 0.737 63.938 63.200 0.002 0.000 0.887 113 S HN 0.020 nan 8.310 nan 0.000 0.516 114 D N 1.833 122.233 120.400 -0.000 0.000 2.378 114 D HA 0.003 4.643 4.640 0.000 0.000 0.222 114 D C 1.562 177.847 176.300 -0.025 0.000 0.980 114 D CA 0.831 54.820 54.000 -0.018 0.000 0.907 114 D CB -0.177 40.620 40.800 -0.005 0.000 0.899 114 D HN 0.561 nan 8.370 nan 0.000 0.527 115 S N 0.127 115.843 115.700 0.025 0.000 2.371 115 S HA -0.016 4.454 4.470 0.000 0.000 0.219 115 S C 1.724 176.369 174.600 0.074 0.000 1.040 115 S CA 0.010 58.277 58.200 0.112 0.000 0.958 115 S CB 0.072 63.338 63.200 0.109 0.000 0.860 115 S HN 0.139 nan 8.310 nan 0.000 0.487 116 L N 2.061 123.287 121.223 0.004 0.000 2.095 116 L HA 0.234 4.574 4.340 0.000 0.000 0.204 116 L C 2.167 178.993 176.870 -0.073 0.000 1.080 116 L CA 1.463 56.282 54.840 -0.035 0.000 0.759 116 L CB -0.586 41.448 42.059 -0.042 0.000 0.914 116 L HN 0.031 nan 8.230 nan 0.000 0.439 117 R N 0.211 120.674 120.500 -0.062 0.000 2.185 117 R HA -0.232 4.108 4.340 0.000 0.000 0.247 117 R C 2.204 178.431 176.300 -0.122 0.000 1.159 117 R CA 1.786 57.843 56.100 -0.071 0.000 0.988 117 R CB -0.394 29.876 30.300 -0.050 0.000 0.871 117 R HN 0.412 nan 8.270 nan 0.000 0.458 118 K N -0.695 119.600 120.400 -0.175 0.000 2.361 118 K HA 0.084 4.404 4.320 0.000 0.000 0.196 118 K C 1.542 177.838 176.600 -0.506 0.000 1.039 118 K CA 0.385 56.498 56.287 -0.290 0.000 1.001 118 K CB 0.204 32.480 32.500 -0.374 0.000 0.795 118 K HN 0.191 nan 8.250 nan 0.000 0.495 119 L N 0.369 121.358 121.223 -0.390 0.000 2.095 119 L HA -0.078 4.262 4.340 0.000 0.000 0.204 119 L C 2.226 178.871 176.870 -0.376 0.000 1.080 119 L CA 1.052 55.582 54.840 -0.517 0.000 0.759 119 L CB -0.470 41.467 42.059 -0.202 0.000 0.914 119 L HN 0.175 nan 8.230 nan 0.000 0.439 120 S N 0.308 115.887 115.700 -0.202 0.000 2.500 120 S HA -0.030 4.440 4.470 0.000 0.000 0.239 120 S C 1.338 175.891 174.600 -0.078 0.000 0.989 120 S CA 0.200 58.342 58.200 -0.097 0.000 0.951 120 S CB -1.270 61.900 63.200 -0.050 0.000 0.759 120 S HN 0.345 nan 8.310 nan 0.000 0.523 121 G N 1.103 109.806 108.800 -0.160 0.000 2.670 121 G HA2 0.260 4.220 3.960 0.000 0.000 0.233 121 G HA3 0.260 4.220 3.960 0.000 0.000 0.233 121 G C 0.560 175.516 174.900 0.093 0.000 1.251 121 G CA -0.086 44.987 45.100 -0.045 0.000 0.849 121 G HN 0.332 nan 8.290 nan 0.000 0.588 122 L N 0.682 121.981 121.223 0.126 0.000 2.072 122 L HA 0.041 4.381 4.340 0.000 0.000 0.205 122 L C 2.894 179.878 176.870 0.190 0.000 1.079 122 L CA 2.108 57.028 54.840 0.134 0.000 0.752 122 L CB -0.408 41.705 42.059 0.089 0.000 0.906 122 L HN 0.771 nan 8.230 nan 0.000 0.436 123 K N -1.745 118.793 120.400 0.228 0.000 2.520 123 K HA -0.176 4.144 4.320 0.000 0.000 0.197 123 K C 1.301 177.949 176.600 0.081 0.000 1.044 123 K CA 1.479 57.849 56.287 0.138 0.000 0.938 123 K CB -0.501 32.042 32.500 0.072 0.000 0.767 123 K HN 0.265 nan 8.250 nan 0.000 0.481 124 F N 1.236 121.197 119.950 0.017 0.000 2.559 124 F HA 0.223 4.750 4.527 0.000 0.000 0.286 124 F C 2.023 177.833 175.800 0.016 0.000 1.108 124 F CA -0.243 57.766 58.000 0.015 0.000 1.436 124 F CB -0.186 38.830 39.000 0.027 0.000 1.130 124 F HN -0.204 nan 8.300 nan 0.000 0.584 125 K N 1.051 121.586 120.400 0.225 0.000 2.277 125 K HA -0.225 4.095 4.320 0.000 0.000 0.206 125 K C 1.333 177.994 176.600 0.100 0.000 1.044 125 K CA 1.185 57.555 56.287 0.139 0.000 0.932 125 K CB -0.256 32.309 32.500 0.108 0.000 0.726 125 K HN 0.094 nan 8.250 nan 0.000 0.473 126 R N 0.035 120.577 120.500 0.070 0.000 2.487 126 R HA -0.067 4.273 4.340 0.000 0.000 0.211 126 R C 0.857 177.174 176.300 0.028 0.000 1.354 126 R CA 0.538 56.658 56.100 0.035 0.000 1.276 126 R CB -0.301 29.996 30.300 -0.005 0.000 0.935 126 R HN 0.361 nan 8.270 nan 0.000 0.483 127 I N -1.917 118.688 120.570 0.059 0.000 4.033 127 I HA -0.019 4.151 4.170 0.000 0.000 0.296 127 I C 0.494 176.671 176.117 0.100 0.000 1.210 127 I CA -0.514 60.814 61.300 0.048 0.000 1.341 127 I CB -0.065 37.964 38.000 0.048 0.000 1.369 127 I HN 0.017 nan 8.210 nan 0.000 0.453 128 N N 2.720 121.506 118.700 0.142 0.000 2.024 128 N HA -0.114 4.626 4.740 0.000 0.000 0.282 128 N C -0.764 174.940 175.510 0.323 0.000 1.234 128 N CA 1.141 54.318 53.050 0.211 0.000 0.817 128 N CB 0.109 38.697 38.487 0.168 0.000 1.051 128 N HN 0.238 nan 8.380 nan 0.000 0.478 129 F N 0.741 120.761 119.950 0.118 0.000 2.843 129 F HA 0.177 4.704 4.527 0.000 0.000 0.323 129 F C -1.119 174.771 175.800 0.150 0.000 1.142 129 F CA -1.142 56.918 58.000 0.100 0.000 0.925 129 F CB 0.378 39.409 39.000 0.052 0.000 1.277 129 F HN 0.493 nan 8.300 nan 0.000 0.446 130 D N 3.179 123.083 120.400 -0.825 0.000 3.060 130 D HA -0.271 4.369 4.640 0.000 0.000 0.209 130 D C -0.536 175.727 176.300 -0.062 0.000 1.232 130 D CA 1.201 54.785 54.000 -0.692 0.000 0.841 130 D CB -0.622 39.418 40.800 -1.267 0.000 0.863 130 D HN 0.715 nan 8.370 nan 0.000 0.389 131 N N 0.703 119.429 118.700 0.043 0.000 3.324 131 N HA 0.088 4.828 4.740 0.000 0.000 0.302 131 N C 0.796 176.275 175.510 -0.051 0.000 1.360 131 N CA 0.078 53.159 53.050 0.051 0.000 1.190 131 N CB 0.454 38.891 38.487 -0.084 0.000 1.462 131 N HN 0.231 nan 8.380 nan 0.000 0.532 132 S N -1.430 114.283 115.700 0.023 0.000 2.556 132 S HA 0.006 4.476 4.470 0.000 0.000 0.216 132 S C 0.884 175.491 174.600 0.013 0.000 0.970 132 S CA -0.540 57.654 58.200 -0.010 0.000 0.912 132 S CB 0.427 63.617 63.200 -0.016 0.000 0.790 132 S HN 0.167 nan 8.310 nan 0.000 0.504 133 S N 2.289 118.030 115.700 0.068 0.000 2.519 133 S HA 0.123 4.593 4.470 0.000 0.000 0.320 133 S C 1.170 175.794 174.600 0.038 0.000 1.179 133 S CA -0.283 57.978 58.200 0.102 0.000 1.173 133 S CB -0.244 63.117 63.200 0.269 0.000 1.224 133 S HN 0.583 nan 8.310 nan 0.000 0.542 134 E N 3.556 123.780 120.200 0.040 0.000 2.435 134 E HA -0.334 4.016 4.350 0.000 0.000 0.242 134 E C 0.524 177.071 176.600 -0.088 0.000 1.125 134 E CA 2.434 58.822 56.400 -0.021 0.000 1.067 134 E CB -0.259 29.465 29.700 0.039 0.000 0.903 134 E HN 0.940 nan 8.360 nan 0.000 0.466 135 Y N -0.673 119.580 120.300 -0.079 0.000 2.220 135 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 135 Y C 2.134 178.024 175.900 -0.016 0.000 1.129 135 Y CA 1.142 59.234 58.100 -0.013 0.000 1.161 135 Y CB -0.334 38.188 38.460 0.102 0.000 0.997 135 Y HN 0.230 nan 8.280 nan 0.000 0.522 136 I N 0.427 120.991 120.570 -0.011 0.000 2.252 136 I HA -0.212 3.958 4.170 0.000 0.000 0.245 136 I C 2.286 178.348 176.117 -0.091 0.000 1.102 136 I CA 1.542 62.754 61.300 -0.148 0.000 1.385 136 I CB -0.739 36.820 38.000 -0.735 0.000 1.064 136 I HN 0.298 nan 8.210 nan 0.000 0.414 137 E N 0.318 120.426 120.200 -0.153 0.000 2.136 137 E HA -0.305 4.045 4.350 0.000 0.000 0.202 137 E C 1.703 178.231 176.600 -0.119 0.000 1.019 137 E CA 1.784 58.107 56.400 -0.129 0.000 0.819 137 E CB -0.169 29.446 29.700 -0.141 0.000 0.739 137 E HN 0.599 nan 8.360 nan 0.000 0.458 138 N N -0.242 118.353 118.700 -0.174 0.000 2.395 138 N HA -0.104 4.636 4.740 0.000 0.000 0.175 138 N C 1.450 176.931 175.510 -0.049 0.000 1.029 138 N CA 0.619 53.542 53.050 -0.213 0.000 0.897 138 N CB -0.306 37.849 38.487 -0.553 0.000 0.991 138 N HN 0.421 nan 8.380 nan 0.000 0.441 139 W N 3.157 124.406 121.300 -0.086 0.000 2.354 139 W HA -0.102 4.558 4.660 0.000 0.000 0.315 139 W C 1.578 178.081 176.519 -0.026 0.000 1.206 139 W CA 1.103 58.440 57.345 -0.013 0.000 1.290 139 W CB -0.716 28.749 29.460 0.008 0.000 1.152 139 W HN 0.019 nan 8.180 nan 0.000 0.489 140 N N 1.023 119.898 118.700 0.291 0.000 2.011 140 N HA -0.243 4.497 4.740 0.000 0.000 0.199 140 N C 1.984 177.488 175.510 -0.011 0.000 1.047 140 N CA 2.609 55.768 53.050 0.181 0.000 0.863 140 N CB -1.171 37.392 38.487 0.127 0.000 1.056 140 N HN 0.240 nan 8.380 nan 0.000 0.427 141 L N 1.208 122.409 121.223 -0.037 0.000 2.283 141 L HA -0.210 4.130 4.340 0.000 0.000 0.217 141 L C 2.536 179.347 176.870 -0.099 0.000 1.104 141 L CA 1.142 55.944 54.840 -0.064 0.000 0.772 141 L CB -0.411 41.604 42.059 -0.073 0.000 0.899 141 L HN 0.326 nan 8.230 nan 0.000 0.439 142 Q N 0.095 119.796 119.800 -0.165 0.000 2.212 142 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 142 Q C 1.758 177.618 176.000 -0.233 0.000 0.950 142 Q CA 0.844 56.519 55.803 -0.215 0.000 0.863 142 Q CB 0.044 28.599 28.738 -0.305 0.000 0.944 142 Q HN 0.490 nan 8.270 nan 0.000 0.465 143 N N 0.612 119.164 118.700 -0.248 0.000 2.512 143 N HA -0.043 4.697 4.740 0.000 0.000 0.183 143 N C 1.144 176.612 175.510 -0.070 0.000 1.073 143 N CA 0.549 53.507 53.050 -0.155 0.000 0.911 143 N CB 0.161 38.619 38.487 -0.049 0.000 0.964 143 N HN 0.232 nan 8.380 nan 0.000 0.447 144 R N -0.069 120.393 120.500 -0.064 0.000 2.335 144 R HA 0.267 4.607 4.340 0.000 0.000 0.210 144 R C -0.294 175.980 176.300 -0.044 0.000 0.892 144 R CA -0.177 55.901 56.100 -0.037 0.000 1.048 144 R CB 0.749 31.035 30.300 -0.023 0.000 1.067 144 R HN -0.016 nan 8.270 nan 0.000 0.524 145 R N 1.680 122.142 120.500 -0.063 0.000 2.318 145 R HA -0.106 4.234 4.340 0.000 0.000 0.352 145 R C -1.181 175.092 176.300 -0.045 0.000 1.046 145 R CA 0.451 56.517 56.100 -0.056 0.000 0.745 145 R CB -1.123 29.150 30.300 -0.045 0.000 2.292 145 R HN 0.285 nan 8.270 nan 0.000 0.475 146 Q N 0.846 120.617 119.800 -0.048 0.000 2.534 146 Q HA 0.261 4.601 4.340 0.000 0.000 0.290 146 Q C -0.395 175.583 176.000 -0.036 0.000 0.991 146 Q CA -1.026 54.754 55.803 -0.038 0.000 0.783 146 Q CB 1.997 30.712 28.738 -0.039 0.000 1.470 146 Q HN 0.320 nan 8.270 nan 0.000 0.406 147 R N 2.158 122.642 120.500 -0.027 0.000 2.540 147 R HA 0.029 4.369 4.340 0.000 0.000 0.317 147 R C 0.691 176.977 176.300 -0.024 0.000 1.233 147 R CA 0.476 56.565 56.100 -0.018 0.000 1.003 147 R CB -0.247 30.045 30.300 -0.012 0.000 1.034 147 R HN 0.713 nan 8.270 nan 0.000 0.483 148 T N 0.534 115.078 114.554 -0.018 0.000 5.610 148 T HA 0.362 4.712 4.350 0.000 0.000 0.419 148 T C 0.835 175.517 174.700 -0.031 0.000 0.955 148 T CA 0.049 62.128 62.100 -0.034 0.000 0.885 148 T CB 0.157 69.037 68.868 0.020 0.000 1.306 148 T HN 0.601 nan 8.240 nan 0.000 0.393 149 G N -0.432 108.360 108.800 -0.013 0.000 2.397 149 G HA2 0.395 4.355 3.960 0.000 0.000 0.453 149 G HA3 0.395 4.355 3.960 0.000 0.000 0.453 149 G C -1.453 173.336 174.900 -0.185 0.000 1.579 149 G CA -1.116 44.014 45.100 0.050 0.000 0.906 149 G HN 0.601 nan 8.290 nan 0.000 0.675 150 F N -0.236 119.761 119.950 0.079 0.000 2.650 150 F HA 0.864 5.391 4.527 0.000 0.000 0.320 150 F C 0.466 176.296 175.800 0.051 0.000 1.091 150 F CA -1.010 56.978 58.000 -0.020 0.000 0.962 150 F CB 2.354 41.309 39.000 -0.074 0.000 1.363 150 F HN 0.419 nan 8.300 nan 0.000 0.482 151 T N 2.187 116.682 114.554 -0.098 0.000 2.812 151 T HA 0.713 5.063 4.350 0.000 0.000 0.282 151 T C -1.533 173.022 174.700 -0.241 0.000 0.990 151 T CA -0.395 61.706 62.100 0.002 0.000 0.960 151 T CB 0.440 69.311 68.868 0.005 0.000 0.948 151 T HN 0.236 nan 8.240 nan 0.000 0.438 152 F N 1.404 121.430 119.950 0.127 0.000 2.578 152 F HA 0.496 5.022 4.527 0.000 0.000 0.311 152 F C -0.081 175.799 175.800 0.135 0.000 1.094 152 F CA -1.357 56.712 58.000 0.115 0.000 0.923 152 F CB 1.260 40.304 39.000 0.074 0.000 1.230 152 F HN 0.537 nan 8.300 nan 0.000 0.450 153 H N 2.075 121.268 119.070 0.205 0.000 2.459 153 H HA 0.405 4.961 4.556 0.000 0.000 0.332 153 H C -0.200 175.195 175.328 0.112 0.000 1.094 153 H CA -1.239 54.883 56.048 0.124 0.000 1.224 153 H CB 1.142 30.949 29.762 0.074 0.000 1.449 153 H HN 0.608 nan 8.280 nan 0.000 0.484 154 K N 3.857 124.091 120.400 -0.277 0.000 3.490 154 K HA -0.135 4.185 4.320 0.000 0.000 0.273 154 K C -2.346 174.191 176.600 -0.105 0.000 0.916 154 K CA 0.437 56.577 56.287 -0.246 0.000 0.718 154 K CB -0.832 31.408 32.500 -0.434 0.000 1.477 154 K HN 0.621 nan 8.250 nan 0.000 0.452 155 P HA -0.126 nan 4.420 nan 0.000 0.270 155 P C -0.487 176.751 177.300 -0.105 0.000 1.221 155 P CA 0.201 63.258 63.100 -0.072 0.000 0.788 155 P CB 0.499 32.087 31.700 -0.187 0.000 0.904 156 N N 1.159 119.798 118.700 -0.101 0.000 2.976 156 N HA 0.141 4.881 4.740 0.000 0.000 0.255 156 N C 0.300 175.910 175.510 0.167 0.000 1.312 156 N CA -0.324 52.728 53.050 0.004 0.000 0.897 156 N CB -0.524 37.864 38.487 -0.164 0.000 1.184 156 N HN 0.208 nan 8.380 nan 0.000 0.497 157 I N 1.032 121.528 120.570 -0.122 0.000 3.265 157 I HA 0.343 4.513 4.170 0.000 0.000 0.282 157 I C -0.332 175.686 176.117 -0.166 0.000 1.207 157 I CA 0.445 61.611 61.300 -0.224 0.000 1.449 157 I CB 0.139 37.844 38.000 -0.491 0.000 1.121 157 I HN 0.132 nan 8.210 nan 0.000 0.442 158 F N 4.198 124.248 119.950 0.166 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.898 173.993 175.800 0.151 0.000 1.122 158 F CA -2.561 55.522 58.000 0.138 0.000 1.120 158 F CB 0.240 39.326 39.000 0.144 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.102 nan 4.420 nan 0.000 0.271 159 P C -0.732 176.732 177.300 0.273 0.000 1.218 159 P CA -0.109 63.106 63.100 0.192 0.000 0.780 159 P CB 0.534 32.284 31.700 0.084 0.000 0.901 160 Y N 2.020 122.426 120.300 0.178 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.355 176.364 175.900 0.182 0.000 1.217 160 Y CA 1.201 59.413 58.100 0.185 0.000 1.506 160 Y CB 0.289 38.839 38.460 0.150 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.108 120.574 115.700 -0.390 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.585 172.836 174.600 -0.299 0.000 1.176 161 S CA -0.179 57.928 58.200 -0.155 0.000 1.014 161 S CB 0.260 63.569 63.200 0.182 0.000 1.071 161 S HN 1.104 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.956 122.820 -0.363 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.115 177.235 177.584 -0.391 0.000 1.200 162 A CA -0.434 51.394 52.037 -0.349 0.000 0.751 162 A CB 1.339 20.218 19.000 -0.202 0.000 1.161 162 A HN 0.959 nan 8.150 nan 0.000 0.459 163 S N 1.061 116.197 115.700 -0.940 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.540 172.262 174.600 -1.331 0.000 1.209 163 S CA -0.260 57.393 58.200 -0.912 0.000 0.884 163 S CB 0.926 63.756 63.200 -0.617 0.000 1.244 163 S HN 1.646 nan 8.310 nan 0.000 0.540 164 F N -0.620 118.788 119.950 -0.904 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.999 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.635 57.060 58.000 -0.509 0.000 0.950 164 F CB 1.589 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.865 117.656 114.554 0.394 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.020 173.826 174.700 0.243 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.191 70.228 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.057 125.403 121.223 0.205 0.000 2.268 166 L HA 0.376 4.716 4.340 0.000 0.000 0.289 166 L C 1.190 178.040 176.870 -0.033 0.000 1.064 166 L CA -0.657 54.212 54.840 0.047 0.000 0.824 166 L CB 0.501 42.551 42.059 -0.016 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.605 121.258 118.700 -0.079 0.000 2.416 167 N HA -0.014 4.726 4.740 0.000 0.000 0.177 167 N C 0.518 175.968 175.510 -0.100 0.000 1.036 167 N CA 0.664 53.664 53.050 -0.083 0.000 0.901 167 N CB 0.481 38.911 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.038 121.463 120.500 -0.125 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.397 174.790 176.300 -0.187 0.000 1.046 168 R CA -0.177 55.845 56.100 -0.130 0.000 0.914 168 R CB 1.269 31.503 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.082 118.659 115.700 -0.205 0.000 2.625 169 S HA 0.562 5.032 4.470 0.000 0.000 0.271 169 S C -1.541 172.884 174.600 -0.293 0.000 1.161 169 S CA -0.890 57.118 58.200 -0.321 0.000 0.820 169 S CB 2.401 65.374 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.960 118.598 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.040 172.727 176.000 -0.389 0.000 1.007 170 Q CA -1.748 53.885 55.803 -0.284 0.000 0.801 170 Q CB 0.213 28.855 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.131 178.476 177.300 0.074 0.000 1.158 171 P CA 3.341 66.406 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.649 31.700 -0.002 0.000 0.792 172 A N -1.770 121.073 122.820 0.039 0.000 2.121 172 A HA -0.137 4.183 4.320 0.000 0.000 0.218 172 A C 0.350 178.072 177.584 0.229 0.000 1.154 172 A CA 0.968 53.083 52.037 0.130 0.000 0.679 172 A CB -1.501 17.547 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.530 118.535 119.070 -0.009 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.168 175.524 175.328 0.046 0.000 1.176 173 H CA 0.943 56.948 56.048 -0.071 0.000 1.142 173 H CB -1.183 28.562 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.177 119.301 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.329 176.825 176.300 0.326 0.000 1.114 174 D CA 0.063 54.221 54.000 0.263 0.000 0.837 174 D CB 0.461 41.379 40.800 0.197 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.510 119.261 118.700 0.084 0.000 2.732 175 N HA 0.194 4.934 4.740 0.000 0.000 0.235 175 N C -1.480 173.906 175.510 -0.207 0.000 1.466 175 N CA -0.299 52.840 53.050 0.149 0.000 0.751 175 N CB 0.177 38.843 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.431 121.189 121.223 -0.774 0.000 2.387 176 L HA 0.674 5.014 4.340 0.000 0.000 0.266 176 L C 0.129 176.838 176.870 -0.268 0.000 1.059 176 L CA -0.668 53.791 54.840 -0.636 0.000 0.801 176 L CB 1.412 42.923 42.059 -0.914 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.045 120.554 119.600 -0.152 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.893 175.208 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.138 55.300 -0.131 0.000 0.953 177 M CB 1.766 34.321 32.600 -0.074 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.264 110.605 108.800 -0.764 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.445 172.855 174.900 -1.000 0.000 1.256 178 G CA 0.124 44.834 45.100 -0.650 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -1.999 112.317 114.554 -0.396 0.000 2.896 179 T HA 0.755 5.105 4.350 0.000 0.000 0.297 179 T C -0.240 174.583 174.700 0.206 0.000 1.108 179 T CA -0.371 61.649 62.100 -0.133 0.000 1.004 179 T CB 1.861 70.787 68.868 0.096 0.000 1.159 179 T HN 1.525 nan 8.240 nan 0.000 0.499 180 M N 0.600 120.230 119.600 0.049 0.000 2.501 180 M HA 0.915 5.395 4.480 0.000 0.000 0.293 180 M C -1.954 174.011 176.300 -0.559 0.000 1.192 180 M CA -0.861 54.226 55.300 -0.355 0.000 0.886 180 M CB 2.244 34.480 32.600 -0.606 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.944 122.935 121.300 -0.515 0.000 2.988 181 W HA 0.808 5.468 4.660 0.000 0.000 0.355 181 W C -2.822 173.771 176.519 0.124 0.000 1.233 181 W CA -1.139 56.058 57.345 -0.246 0.000 1.176 181 W CB 1.002 30.241 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.376 124.881 121.223 0.470 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.891 175.123 176.870 0.239 0.000 0.971 182 L CA -0.642 54.358 54.840 0.266 0.000 0.857 182 L CB 1.306 43.486 42.059 0.202 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.871 123.691 118.700 0.200 0.000 2.424 183 N HA 0.864 5.604 4.740 0.000 0.000 0.271 183 N C -1.023 174.586 175.510 0.165 0.000 0.985 183 N CA -0.260 52.851 53.050 0.101 0.000 0.921 183 N CB 2.109 40.595 38.487 -0.002 0.000 1.149 183 N HN 0.768 nan 8.380 nan 0.000 0.492 184 A N 0.608 123.609 122.820 0.302 0.000 2.512 184 A HA 0.728 5.048 4.320 0.000 0.000 0.294 184 A C 0.687 178.506 177.584 0.392 0.000 1.054 184 A CA -0.028 52.228 52.037 0.365 0.000 0.756 184 A CB 0.620 19.832 19.000 0.353 0.000 1.293 184 A HN 0.826 nan 8.150 nan 0.000 0.395 185 G N 1.883 110.901 108.800 0.364 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 1.273 176.258 174.900 0.143 0.000 1.172 185 G CA 1.326 46.563 45.100 0.228 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.361 116.147 115.700 0.143 0.000 2.578 186 S HA 0.536 5.006 4.470 0.000 0.000 0.231 186 S C 0.303 175.115 174.600 0.355 0.000 0.994 186 S CA 1.032 59.292 58.200 0.101 0.000 0.956 186 S CB 0.876 64.093 63.200 0.027 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.651 121.114 120.200 0.439 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.535 175.235 176.600 0.282 0.000 0.892 187 E CA -0.928 55.679 56.400 0.344 0.000 0.775 187 E CB 1.503 31.327 29.700 0.206 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.763 123.432 120.570 0.164 0.000 2.533 188 I HA 0.275 4.445 4.170 0.000 0.000 0.290 188 I C -0.743 175.428 176.117 0.091 0.000 1.056 188 I CA -0.593 60.745 61.300 0.062 0.000 1.057 188 I CB 2.100 40.081 38.000 -0.032 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.715 124.590 119.800 0.125 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.590 174.544 176.000 0.222 0.000 1.048 189 Q CA -0.643 55.241 55.803 0.135 0.000 0.792 189 Q CB 3.714 32.509 28.738 0.096 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.116 121.081 119.914 0.085 0.000 2.808 190 V HA 0.910 5.030 4.120 0.000 0.000 0.308 190 V C -1.788 174.291 176.094 -0.024 0.000 1.099 190 V CA -0.344 61.944 62.300 -0.020 0.000 0.920 190 V CB 1.913 33.549 31.823 -0.312 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.137 126.965 122.820 0.012 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.072 177.502 177.584 -0.017 0.000 1.068 191 A CA -0.144 51.924 52.037 0.051 0.000 0.743 191 A CB 1.873 20.987 19.000 0.190 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.721 109.411 108.800 -0.183 0.000 2.416 192 G HA2 0.661 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.622 3.960 0.000 0.000 0.324 192 G C -0.728 173.708 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.837 45.100 -1.305 0.000 0.922 192 G HN 1.001 nan 8.290 nan 0.000 0.467 193 F N 0.542 120.271 119.950 -0.368 0.000 2.563 193 F HA 0.793 5.320 4.527 0.000 0.000 0.316 193 F C -1.042 174.965 175.800 0.345 0.000 1.076 193 F CA -1.817 56.268 58.000 0.142 0.000 0.921 193 F CB 2.779 41.964 39.000 0.308 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.956 122.686 120.400 0.550 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.130 176.416 176.300 0.409 0.000 1.336 194 D CA -0.507 53.723 54.000 0.383 0.000 0.976 194 D CB 0.445 41.382 40.800 0.229 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.510 121.908 120.300 0.164 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.454 178.217 175.900 -0.228 0.000 1.155 195 Y CA 1.075 59.251 58.100 0.126 0.000 1.203 195 Y CB 0.255 38.790 38.460 0.125 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.157 114.388 115.700 -0.258 0.000 2.603 196 S HA -0.095 4.375 4.470 0.000 0.000 0.220 196 S C 1.094 175.423 174.600 -0.451 0.000 0.967 196 S CA 0.190 57.894 58.200 -0.827 0.000 0.920 196 S CB -0.615 62.374 63.200 -0.351 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.008 120.166 119.300 -0.236 0.000 4.235 197 C HA -0.133 4.327 4.460 0.000 0.000 0.301 197 C C 1.397 176.258 174.990 -0.214 0.000 1.409 197 C CA 0.158 59.008 59.018 -0.279 0.000 2.024 197 C CB -3.003 24.380 27.740 -0.595 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.839 121.898 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.203 178.736 177.584 -0.086 0.000 1.484 198 A CA 1.434 53.407 52.037 -0.107 0.000 0.813 198 A CB -1.794 17.144 19.000 -0.104 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.131 120.651 120.570 -0.083 0.000 2.264 199 I HA -0.170 4.000 4.170 0.000 0.000 0.248 199 I C 1.389 177.508 176.117 0.003 0.000 1.111 199 I CA 2.501 63.787 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.023 0.000 1.060 199 I HN 0.515 nan 8.210 nan 0.000 0.418 200 N N 0.530 119.230 118.700 0.001 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.031 175.528 175.510 -0.022 0.000 1.151 200 N CA 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.358 38.860 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.082 124.877 122.820 -0.043 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.163 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.260 50.739 52.037 -0.064 0.000 0.812 201 A CB 0.174 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 0.180 nan 4.420 nan 0.000 0.263 202 P C 0.453 177.721 177.300 -0.054 0.000 1.195 202 P CA 1.458 64.526 63.100 -0.052 0.000 0.762 202 P CB 0.918 32.583 31.700 -0.058 0.000 0.799 203 A N 3.923 126.719 122.820 -0.040 0.000 2.861 203 A HA -0.301 4.019 4.320 0.000 0.000 0.261 203 A C 0.816 178.376 177.584 -0.040 0.000 1.351 203 A CA 1.210 53.225 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 -1.788 116.884 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.160 175.310 175.510 -0.066 0.000 1.072 204 N CA 1.347 54.365 53.050 -0.054 0.000 0.710 204 N CB -1.103 37.358 38.487 -0.043 0.000 0.993 204 N HN 0.797 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 0.405 4.755 4.350 0.000 0.000 0.290 205 T C -0.573 174.033 174.700 -0.155 0.000 1.000 205 T CA -0.557 61.487 62.100 -0.093 0.000 0.978 205 T CB 2.100 70.923 68.868 -0.074 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.591 122.263 119.800 -0.213 0.000 2.322 206 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 206 Q C -0.674 174.953 176.000 -0.621 0.000 0.985 206 Q CA -0.675 54.881 55.803 -0.411 0.000 0.849 206 Q CB 1.489 29.960 28.738 -0.444 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.076 122.506 119.800 -0.617 0.000 2.259 207 Q HA 0.565 4.905 4.340 0.000 0.000 0.249 207 Q C -1.577 173.876 176.000 -0.912 0.000 0.914 207 Q CA 0.153 55.611 55.803 -0.575 0.000 0.904 207 Q CB 0.604 29.139 28.738 -0.338 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.873 120.528 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.228 175.176 175.800 -0.660 0.000 1.069 208 F CA -0.863 56.719 58.000 -0.696 0.000 0.953 208 F CB 2.309 40.578 39.000 -1.218 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.520 120.598 120.200 -0.203 0.000 2.363 209 E HA 0.309 4.659 4.350 0.000 0.000 0.281 209 E C -2.223 174.431 176.600 0.090 0.000 0.953 209 E CA -0.754 55.607 56.400 -0.065 0.000 0.778 209 E CB 1.967 31.617 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 -1.531 173.722 175.328 -0.126 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.069 0.000 1.288 210 H CB 0.826 30.599 29.762 0.019 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.495 125.734 120.570 -0.552 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.736 175.034 176.117 -0.578 0.000 1.001 211 I CA -0.984 60.056 61.300 -0.433 0.000 1.119 211 I CB 1.959 39.802 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.774 125.454 119.914 -0.390 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.498 175.553 176.094 -0.072 0.000 1.027 212 V CA -0.699 61.416 62.300 -0.310 0.000 0.855 212 V CB 1.641 33.227 31.823 -0.395 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.529 119.800 -0.034 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.813 175.258 176.000 0.119 0.000 0.964 213 Q CA -0.447 55.382 55.803 0.043 0.000 0.900 213 Q CB 1.911 30.648 28.738 -0.002 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.297 123.620 121.223 0.166 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.379 178.289 176.870 0.067 0.000 1.158 214 L CA -0.448 54.482 54.840 0.149 0.000 0.819 214 L CB 0.373 42.484 42.059 0.086 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.139 121.674 120.500 0.059 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.162 176.483 176.300 0.036 0.000 1.011 215 R CA 0.387 56.519 56.100 0.054 0.000 1.007 215 R CB -0.107 30.245 30.300 0.086 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.171 120.331 120.500 0.003 0.000 2.740 216 R HA 0.346 4.686 4.340 0.000 0.000 0.273 216 R C -0.841 175.388 176.300 -0.118 0.000 0.998 216 R CA -1.016 55.059 56.100 -0.042 0.000 0.900 216 R CB 1.936 32.229 30.300 -0.011 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.439 123.271 119.914 -0.137 0.000 2.715 217 V HA 0.246 4.366 4.120 0.000 0.000 0.299 217 V C 0.492 176.408 176.094 -0.296 0.000 1.054 217 V CA -0.050 62.119 62.300 -0.219 0.000 1.077 217 V CB 0.813 32.553 31.823 -0.138 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.861 125.762 121.223 -0.537 0.000 2.329 218 L HA 0.654 4.994 4.340 0.000 0.000 0.279 218 L C 0.220 176.880 176.870 -0.351 0.000 1.014 218 L CA -0.353 54.208 54.840 -0.466 0.000 0.814 218 L CB 2.249 43.967 42.059 -0.569 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.029 111.456 114.554 -0.115 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.367 175.104 174.700 0.060 0.000 1.052 219 T CA 0.026 62.127 62.100 0.001 0.000 1.017 219 T CB 1.658 70.535 68.868 0.015 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.736 112.867 114.554 0.081 0.000 3.852 220 T HA -0.160 4.190 4.350 0.000 0.000 0.361 220 T C 0.347 175.100 174.700 0.088 0.000 0.759 220 T CA 0.316 62.462 62.100 0.077 0.000 1.899 220 T CB -2.739 66.169 68.868 0.066 0.000 1.822 220 T HN 1.777 nan 8.240 nan 0.000 0.778 221 A N 0.812 123.702 122.820 0.116 0.000 2.362 221 A HA 0.588 4.908 4.320 0.000 0.000 0.276 221 A C 0.684 178.290 177.584 0.037 0.000 1.153 221 A CA -0.256 51.852 52.037 0.119 0.000 0.813 221 A CB 0.584 19.741 19.000 0.261 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.694 118.278 114.554 0.050 0.000 2.743 222 T HA 0.544 4.894 4.350 0.000 0.000 0.292 222 T C -0.212 174.505 174.700 0.030 0.000 0.972 222 T CA 0.282 62.396 62.100 0.022 0.000 0.967 222 T CB -0.039 68.856 68.868 0.045 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.291 122.851 120.570 -0.016 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.134 176.263 176.117 0.019 0.000 1.049 223 I CA -0.806 60.506 61.300 0.020 0.000 1.063 223 I CB 2.422 40.424 38.000 0.002 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.497 121.089 114.554 0.063 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.636 174.118 174.700 0.091 0.000 0.973 224 T CA -0.359 61.779 62.100 0.064 0.000 0.996 224 T CB 0.954 69.864 68.868 0.070 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.532 126.817 121.223 0.104 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.537 175.475 176.870 0.237 0.000 0.996 225 L CA -0.745 54.194 54.840 0.165 0.000 0.822 225 L CB 1.237 43.392 42.059 0.161 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.237 127.552 121.223 0.153 0.000 2.388 226 L HA 0.639 4.979 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 -1.718 53.116 54.840 -0.010 0.000 0.817 226 L CB 2.847 44.884 42.059 -0.038 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.247 nan 4.420 nan 0.000 0.276 227 P C -1.392 175.722 177.300 -0.310 0.000 1.244 227 P CA 0.021 62.729 63.100 -0.653 0.000 0.801 227 P CB 0.843 31.931 31.700 -1.020 0.000 1.006 228 D N -1.704 118.568 120.400 -0.215 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.853 175.394 176.300 -0.088 0.000 3.140 228 D CA 0.639 54.565 54.000 -0.123 0.000 2.729 228 D CB -1.173 39.567 40.800 -0.100 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.068 124.865 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.138 178.695 177.584 -0.046 0.000 1.321 229 A CA -0.475 51.557 52.037 -0.009 0.000 0.804 229 A CB 0.425 19.508 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.103 121.265 120.200 -0.062 0.000 2.118 230 E HA -0.248 4.102 4.350 0.000 0.000 0.195 230 E C 1.909 178.462 176.600 -0.078 0.000 0.992 230 E CA 1.430 57.810 56.400 -0.032 0.000 0.804 230 E CB 0.002 29.701 29.700 -0.001 0.000 0.741 230 E HN 0.769 nan 8.360 nan 0.000 0.458 231 R N 0.292 120.633 120.500 -0.265 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.601 176.293 176.300 -1.012 0.000 1.131 231 R CA 1.101 56.884 56.100 -0.529 0.000 0.982 231 R CB 0.015 29.810 30.300 -0.842 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.874 118.920 119.950 -0.260 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.670 176.332 175.800 -0.230 0.000 1.169 232 F CA -0.577 57.256 58.000 -0.279 0.000 1.299 232 F CB 1.374 40.352 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.061 115.604 115.700 -0.262 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.132 174.406 174.600 -0.104 0.000 0.994 233 S CA -0.245 57.886 58.200 -0.115 0.000 0.956 233 S CB -0.142 63.056 63.200 -0.005 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.157 120.064 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.342 172.367 175.800 -0.151 0.000 1.057 234 F CA -3.688 54.248 58.000 -0.106 0.000 0.957 234 F CB -0.482 38.482 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.277 nan 4.420 nan 0.000 0.264 235 P C -1.080 176.320 177.300 0.166 0.000 1.193 235 P CA 0.008 63.117 63.100 0.015 0.000 0.763 235 P CB 0.511 32.283 31.700 0.120 0.000 0.810 236 R N 1.464 122.019 120.500 0.091 0.000 2.740 236 R HA 0.638 4.978 4.340 0.000 0.000 0.273 236 R C -1.450 174.888 176.300 0.063 0.000 0.998 236 R CA -1.109 55.048 56.100 0.096 0.000 0.900 236 R CB 2.082 32.391 30.300 0.015 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.074 123.982 119.914 -0.009 0.000 2.378 237 V HA 0.479 4.599 4.120 0.000 0.000 0.288 237 V C -0.315 175.611 176.094 -0.279 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.360 33.175 31.823 -0.013 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.919 124.119 120.570 -0.618 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.146 175.950 176.117 -0.522 0.000 1.025 238 I CA -0.692 60.159 61.300 -0.748 0.000 1.086 238 I CB 2.140 39.244 38.000 -1.493 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.996 120.607 118.700 -0.149 0.000 2.525 239 N HA 0.212 4.952 4.740 0.000 0.000 0.271 239 N C -0.324 175.393 175.510 0.344 0.000 1.194 239 N CA -0.422 52.671 53.050 0.072 0.000 0.964 239 N CB 0.766 39.314 38.487 0.101 0.000 1.126 239 N HN 0.667 nan 8.380 nan 0.000 0.452 240 S N 0.603 116.507 115.700 0.340 0.000 2.600 240 S HA 0.227 4.697 4.470 0.000 0.000 0.265 240 S C 1.376 176.237 174.600 0.436 0.000 1.325 240 S CA -0.483 57.964 58.200 0.412 0.000 1.002 240 S CB 1.169 64.470 63.200 0.168 0.000 0.921 240 S HN 0.669 nan 8.310 nan 0.000 0.554 241 A N 1.337 124.418 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.721 179.371 177.584 0.109 0.000 1.177 241 A CA 1.886 54.039 52.037 0.194 0.000 0.636 241 A CB -1.114 17.953 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.249 118.226 120.400 0.124 0.000 2.340 242 D HA 0.252 4.892 4.640 0.000 0.000 0.220 242 D C 1.215 177.565 176.300 0.083 0.000 1.039 242 D CA 0.945 54.995 54.000 0.084 0.000 0.866 242 D CB -0.728 40.118 40.800 0.078 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.112 108.977 108.800 0.108 0.000 2.189 243 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 243 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 243 G C 1.201 176.147 174.900 0.077 0.000 0.975 243 G CA 0.649 45.804 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.560 121.309 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.362 178.986 177.584 0.066 0.000 1.156 244 A CA 2.532 54.611 52.037 0.069 0.000 0.683 244 A CB 0.106 19.149 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.365 112.232 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.267 173.462 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.215 70.120 68.868 0.061 0.000 1.612 245 T HN 0.467 nan 8.240 nan 0.000 0.487 246 T N 0.595 115.166 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.881 173.847 174.700 0.048 0.000 1.027 246 T CA -0.897 61.206 62.100 0.005 0.000 0.988 246 T CB 1.196 70.045 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.792 122.988 121.300 -0.173 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.727 174.855 176.519 0.105 0.000 1.100 247 W CA -1.803 55.488 57.345 -0.091 0.000 1.195 247 W CB 0.546 29.864 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.565 123.040 120.300 0.292 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.766 174.388 175.900 0.424 0.000 1.014 248 Y CA -2.666 55.560 58.100 0.211 0.000 1.111 248 Y CB 0.971 39.549 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.092 126.836 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.058 174.362 175.800 -0.632 0.000 1.125 249 F CA -1.297 56.509 58.000 -0.323 0.000 0.989 249 F CB 0.931 39.722 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.722 125.943 118.700 -0.798 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.080 171.931 175.510 -0.831 0.000 1.574 250 N CA -2.255 50.229 53.050 -0.943 0.000 0.838 250 N CB 0.935 38.785 38.487 -1.060 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.080 nan 4.420 nan 0.000 0.271 251 P C -0.853 176.288 177.300 -0.265 0.000 1.218 251 P CA -0.284 62.433 63.100 -0.637 0.000 0.780 251 P CB 1.430 32.702 31.700 -0.713 0.000 0.901 252 V N 4.247 124.110 119.914 -0.085 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.936 175.205 176.094 0.077 0.000 1.042 252 V CA -0.951 61.363 62.300 0.023 0.000 0.872 252 V CB 1.342 33.220 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.266 127.869 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.072 0.000 0.988 253 I CA -0.320 61.017 61.300 0.062 0.000 1.265 253 I CB 1.337 39.355 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.464 126.733 121.223 0.078 0.000 2.323 254 L HA 0.533 4.873 4.340 0.000 0.000 0.265 254 L C 0.191 177.096 176.870 0.058 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.290 43.390 42.059 0.068 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.059 121.589 120.500 0.050 0.000 2.491 255 R HA 0.371 4.711 4.340 0.000 0.000 0.283 255 R C -2.443 173.913 176.300 0.093 0.000 1.072 255 R CA -1.262 54.864 56.100 0.043 0.000 1.048 255 R CB -0.475 29.851 30.300 0.043 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.003 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 -0.197 63.026 63.100 0.205 0.000 0.768 256 P CB 0.814 32.615 31.700 0.168 0.000 0.848 257 N N 3.396 122.230 118.700 0.225 0.000 2.473 257 N HA 0.122 4.862 4.740 0.000 0.000 0.291 257 N C 0.028 175.641 175.510 0.171 0.000 1.083 257 N CA -0.259 52.893 53.050 0.169 0.000 0.951 257 N CB 0.039 38.597 38.487 0.118 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.985 119.764 118.700 0.130 0.000 2.714 258 N HA -0.160 4.580 4.740 0.000 0.000 0.253 258 N C -1.135 174.454 175.510 0.130 0.000 1.024 258 N CA 0.409 53.518 53.050 0.100 0.000 0.726 258 N CB -1.251 37.273 38.487 0.061 0.000 0.908 258 N HN 0.288 nan 8.380 nan 0.000 0.542 259 V N 0.594 120.607 119.914 0.165 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.855 177.003 176.094 0.091 0.000 1.035 259 V CA 0.551 62.964 62.300 0.188 0.000 1.084 259 V CB 0.915 32.876 31.823 0.230 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 3.535 123.798 120.200 0.104 0.000 2.274 260 E HA 0.463 4.813 4.350 0.000 0.000 0.269 260 E C -1.561 175.062 176.600 0.039 0.000 0.891 260 E CA -0.539 55.892 56.400 0.052 0.000 0.784 260 E CB 2.470 32.187 29.700 0.028 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.103 123.031 119.914 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 -0.554 61.700 62.300 -0.078 0.000 0.868 261 V CB 1.574 33.370 31.823 -0.044 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.912 123.935 120.200 -0.294 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.642 174.688 176.600 -0.449 0.000 0.883 262 E CA -0.493 55.766 56.400 -0.236 0.000 0.761 262 E CB 2.337 31.966 29.700 -0.119 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.028 122.945 119.950 -0.056 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.468 175.364 175.800 0.052 0.000 1.117 263 F CA -0.732 57.216 58.000 -0.088 0.000 1.071 263 F CB 0.536 39.368 39.000 -0.278 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.108 125.459 121.223 0.214 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.272 264 L C -0.967 176.030 176.870 0.211 0.000 1.020 264 L CA -0.887 54.053 54.840 0.166 0.000 0.812 264 L CB 1.638 43.743 42.059 0.077 0.000 1.264 264 L HN 0.429 nan 8.230 nan 0.000 0.439 265 L N 2.816 124.124 121.223 0.141 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.433 176.474 176.870 0.062 0.000 0.980 265 L CA -0.029 54.877 54.840 0.110 0.000 0.836 265 L CB 0.971 43.093 42.059 0.105 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.244 122.970 118.700 0.044 0.000 2.727 266 N HA -0.222 4.518 4.740 0.000 0.000 0.249 266 N C 0.988 176.509 175.510 0.019 0.000 1.048 266 N CA 1.338 54.401 53.050 0.023 0.000 0.714 266 N CB -1.253 37.242 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.700 107.113 108.800 0.023 0.000 2.225 267 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 267 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 267 G C -0.141 174.767 174.900 0.014 0.000 0.988 267 G CA 0.494 45.601 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.193 120.008 119.800 0.026 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.635 176.658 176.000 0.039 0.000 0.917 268 Q CA -0.617 55.201 55.803 0.025 0.000 0.919 268 Q CB 1.547 30.300 28.738 0.025 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.524 124.109 120.570 0.024 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.043 177.184 176.117 0.041 0.000 1.106 269 I CA -0.027 61.290 61.300 0.028 0.000 1.402 269 I CB 0.447 38.446 38.000 -0.003 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.949 125.569 120.570 0.083 0.000 3.039 270 I HA 0.110 4.280 4.170 0.000 0.000 0.270 270 I C 0.429 176.577 176.117 0.052 0.000 1.150 270 I CA 0.666 62.015 61.300 0.082 0.000 1.448 270 I CB -0.609 37.474 38.000 0.139 0.000 1.197 270 I HN 0.551 nan 8.210 nan 0.000 0.450 271 N N -0.439 118.314 118.700 0.087 0.000 2.235 271 N HA 0.434 5.175 4.740 0.000 0.000 0.293 271 N C -0.718 174.770 175.510 -0.037 0.000 1.083 271 N CA -0.198 52.845 53.050 -0.012 0.000 0.801 271 N CB 2.650 41.182 38.487 0.075 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.016 115.373 114.554 -0.328 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.996 172.379 174.700 -0.541 0.000 1.064 272 T CA -0.374 61.569 62.100 -0.261 0.000 1.008 272 T CB 0.372 69.158 68.868 -0.137 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.475 122.796 120.300 0.036 0.000 2.373 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 273 Y C -0.052 175.819 175.900 -0.048 0.000 0.979 273 Y CA -1.018 57.081 58.100 -0.000 0.000 1.080 273 Y CB 2.287 40.761 38.460 0.024 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.304 122.142 119.800 0.063 0.000 2.372 274 Q HA 0.615 4.955 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 0.108 55.909 55.803 -0.004 0.000 0.854 274 Q CB 1.533 30.267 28.738 -0.007 0.000 1.231 274 Q HN 0.822 nan 8.270 nan 0.000 0.462 275 A N 3.154 125.872 122.820 -0.169 0.000 2.783 275 A HA -0.278 4.042 4.320 0.000 0.000 0.292 275 A C 0.112 177.295 177.584 -0.667 0.000 1.495 275 A CA 1.327 53.117 52.037 -0.411 0.000 0.787 275 A CB -1.364 17.548 19.000 -0.146 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.349 119.815 120.500 -0.560 0.000 2.215 276 R HA 0.622 4.962 4.340 0.000 0.000 0.337 276 R C -0.681 175.313 176.300 -0.509 0.000 1.010 276 R CA -0.448 55.405 56.100 -0.411 0.000 0.871 276 R CB 0.192 30.416 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.104 123.059 119.950 0.008 0.000 2.397 277 F HA 0.663 5.190 4.527 0.000 0.000 0.331 277 F C 1.416 177.205 175.800 -0.018 0.000 1.090 277 F CA 0.495 58.492 58.000 -0.005 0.000 1.065 277 F CB 2.051 41.054 39.000 0.006 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.924 109.823 108.800 0.165 0.000 2.358 278 G HA2 -0.078 3.882 3.960 0.000 0.000 0.198 278 G HA3 -0.078 3.882 3.960 0.000 0.000 0.198 278 G C -1.054 173.857 174.900 0.019 0.000 1.220 278 G CA -0.918 44.227 45.100 0.076 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.878 116.424 114.554 -0.014 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.418 175.042 174.700 -0.127 0.000 0.957 279 T CA 0.482 62.554 62.100 -0.046 0.000 1.002 279 T CB 0.456 69.314 68.868 -0.017 0.000 0.919 279 T HN 1.077 nan 8.240 nan 0.000 0.468 280 I N 0.329 120.775 120.570 -0.207 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.242 174.703 176.117 -0.287 0.000 1.101 280 I CA -1.491 59.564 61.300 -0.409 0.000 1.031 280 I CB 1.884 39.333 38.000 -0.919 0.000 1.231 280 I HN 0.269 nan 8.210 nan 0.000 0.427 281 I N 3.601 124.048 120.570 -0.204 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.265 176.294 176.117 -0.146 0.000 0.987 281 I CA -0.619 60.615 61.300 -0.109 0.000 1.185 281 I CB 1.464 39.461 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.961 129.591 122.820 -0.316 0.000 2.293 282 A HA 0.492 4.812 4.320 0.000 0.000 0.312 282 A C 0.996 178.562 177.584 -0.030 0.000 1.309 282 A CA -0.731 51.004 52.037 -0.503 0.000 0.839 282 A CB 0.477 18.578 19.000 -1.498 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.815 122.347 120.500 0.054 0.000 2.240 283 R HA 0.131 4.471 4.340 0.000 0.000 0.203 283 R C 0.136 176.526 176.300 0.150 0.000 1.011 283 R CA 1.165 57.325 56.100 0.100 0.000 1.007 283 R CB 0.145 30.486 30.300 0.067 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.061 118.789 118.700 0.250 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.832 173.863 175.510 0.308 0.000 1.146 284 N CA -0.763 52.395 53.050 0.179 0.000 0.974 284 N CB 0.959 39.506 38.487 0.100 0.000 1.584 284 N HN 0.177 nan 8.380 nan 0.000 0.636 285 F N 1.469 121.468 119.950 0.081 0.000 2.678 285 F HA 0.502 5.029 4.527 0.000 0.000 0.308 285 F C -0.880 174.986 175.800 0.110 0.000 1.118 285 F CA -0.828 57.249 58.000 0.128 0.000 0.959 285 F CB 1.047 40.200 39.000 0.255 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.108 119.375 120.400 0.138 0.000 2.500 286 D HA 0.286 4.926 4.640 0.000 0.000 0.217 286 D C -0.309 176.101 176.300 0.183 0.000 1.159 286 D CA -0.043 53.985 54.000 0.046 0.000 0.828 286 D CB 0.903 41.714 40.800 0.018 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.321 115.082 114.554 0.344 0.000 2.982 287 T HA 0.525 4.875 4.350 0.000 0.000 0.321 287 T C -0.838 174.015 174.700 0.256 0.000 1.229 287 T CA -0.573 61.675 62.100 0.248 0.000 1.044 287 T CB 1.942 70.872 68.868 0.104 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.185 122.815 120.570 0.100 0.000 2.465 288 I HA 0.580 4.750 4.170 0.000 0.000 0.291 288 I C -0.068 175.936 176.117 -0.188 0.000 1.014 288 I CA -0.881 60.332 61.300 -0.145 0.000 1.093 288 I CB 2.024 39.961 38.000 -0.106 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.567 126.919 120.500 -0.246 0.000 2.476 289 R HA 0.613 4.953 4.340 0.000 0.000 0.305 289 R C -2.068 174.159 176.300 -0.122 0.000 0.965 289 R CA -0.738 55.266 56.100 -0.160 0.000 0.867 289 R CB 1.345 31.572 30.300 -0.122 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.897 124.115 121.223 -0.008 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.399 176.631 176.870 0.267 0.000 1.022 290 L CA -0.197 54.718 54.840 0.124 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 3.646 119.490 115.700 0.240 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.763 174.039 174.600 0.338 0.000 1.091 291 S CA -0.555 57.750 58.200 0.174 0.000 1.057 291 S CB 1.140 64.365 63.200 0.042 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.121 119.901 119.950 0.120 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.056 174.868 175.800 0.207 0.000 1.129 292 F CA -1.209 56.882 58.000 0.152 0.000 0.948 292 F CB 1.157 40.256 39.000 0.166 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.462 121.424 119.800 0.269 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.937 174.226 176.000 0.272 0.000 1.099 293 Q CA -1.346 54.548 55.803 0.151 0.000 0.806 293 Q CB 3.352 32.108 28.738 0.031 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.517 122.870 121.223 0.217 0.000 2.305 294 L HA 0.596 4.936 4.340 0.000 0.000 0.284 294 L C -1.348 175.555 176.870 0.055 0.000 1.013 294 L CA -0.148 54.816 54.840 0.206 0.000 0.819 294 L CB 1.351 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 5.365 124.986 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.408 175.864 176.300 -0.047 0.000 1.004 295 M CA -0.715 54.579 55.300 -0.011 0.000 0.941 295 M CB 1.146 33.750 32.600 0.007 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.845 126.295 120.500 -0.083 0.000 2.502 296 R HA 0.203 4.543 4.340 0.000 0.000 0.292 296 R C -2.392 173.862 176.300 -0.076 0.000 0.998 296 R CA -0.907 55.112 56.100 -0.134 0.000 1.056 296 R CB 0.148 30.372 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.035 175.270 177.300 0.007 0.000 1.199 297 P CA -0.896 62.200 63.100 -0.008 0.000 0.763 297 P CB 0.639 32.357 31.700 0.029 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.169 177.146 177.300 0.026 0.000 1.150 298 P CA 1.381 64.490 63.100 0.015 0.000 0.800 298 P CB 0.507 32.214 31.700 0.012 0.000 0.787 299 N N 0.295 119.014 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.528 175.010 175.510 0.047 0.000 1.027 299 N CA -0.280 52.791 53.050 0.035 0.000 0.864 299 N CB 1.898 40.402 38.487 0.028 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.957 120.589 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.360 176.685 176.300 0.042 0.000 1.065 300 M CA -0.824 54.515 55.300 0.064 0.000 0.916 300 M CB 2.225 34.886 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.722 113.851 114.554 0.031 0.000 2.813 301 T HA 0.242 4.592 4.350 0.000 0.000 0.297 301 T C -2.110 172.594 174.700 0.006 0.000 1.036 301 T CA -1.198 60.911 62.100 0.015 0.000 1.044 301 T CB 0.288 69.160 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.141 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.826 64.919 63.100 -0.012 0.000 0.880 302 P CB -0.381 31.312 31.700 -0.011 0.000 0.791 303 A N -0.938 121.853 122.820 -0.048 0.000 1.940 303 A HA -0.179 4.141 4.320 0.000 0.000 0.219 303 A C 2.320 179.825 177.584 -0.133 0.000 1.176 303 A CA 2.003 53.988 52.037 -0.086 0.000 0.631 303 A CB -1.659 17.297 19.000 -0.073 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.464 119.399 119.914 -0.085 0.000 2.346 304 V HA -0.143 3.977 4.120 0.000 0.000 0.244 304 V C 3.041 179.075 176.094 -0.101 0.000 1.037 304 V CA 1.626 63.874 62.300 -0.088 0.000 1.029 304 V CB -1.253 30.598 31.823 0.047 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.380 123.195 122.820 -0.008 0.000 1.948 305 A HA -0.217 4.103 4.320 0.000 0.000 0.220 305 A C 2.370 179.935 177.584 -0.031 0.000 1.177 305 A CA 2.266 54.324 52.037 0.036 0.000 0.636 305 A CB -0.807 18.217 19.000 0.039 0.000 0.815 305 A HN 0.610 nan 8.150 nan 0.000 0.449 306 A N -0.624 122.137 122.820 -0.099 0.000 2.070 306 A HA 0.049 4.369 4.320 0.000 0.000 0.220 306 A C 2.026 179.487 177.584 -0.206 0.000 1.159 306 A CA 1.389 53.358 52.037 -0.113 0.000 0.656 306 A CB -0.496 18.436 19.000 -0.113 0.000 0.800 306 A HN 0.512 nan 8.150 nan 0.000 0.453 307 L N -2.407 118.534 121.223 -0.470 0.000 2.270 307 L HA 0.107 4.447 4.340 0.000 0.000 0.210 307 L C 0.061 176.558 176.870 -0.622 0.000 1.104 307 L CA 0.358 54.737 54.840 -0.767 0.000 0.804 307 L CB -0.103 41.101 42.059 -1.424 0.000 0.937 307 L HN 0.372 nan 8.230 nan 0.000 0.450 308 F N 1.480 121.468 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.944 173.928 175.800 0.119 0.000 1.150 308 F CA -2.259 55.791 58.000 0.084 0.000 1.220 308 F CB 0.198 39.216 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.163 nan 4.420 nan 0.000 0.274 309 P C -0.299 177.197 177.300 0.328 0.000 1.256 309 P CA -0.187 63.075 63.100 0.272 0.000 0.795 309 P CB 1.309 33.161 31.700 0.252 0.000 1.038 310 N N -0.805 118.035 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.478 176.143 175.510 0.257 0.000 1.050 310 N CA 0.370 53.551 53.050 0.219 0.000 0.906 310 N CB 0.042 38.610 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.022 122.969 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.700 176.782 177.584 -0.170 0.000 1.098 311 A CA -0.753 51.317 52.037 0.056 0.000 0.737 311 A CB 1.194 20.203 19.000 0.015 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.266 120.725 119.800 -0.568 0.000 2.524 312 Q HA 0.288 4.628 4.340 0.000 0.000 0.246 312 Q C -1.864 173.972 176.000 -0.273 0.000 1.063 312 Q CA -1.149 54.181 55.803 -0.789 0.000 0.945 312 Q CB -0.021 28.312 28.738 -0.676 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.037 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.004 0.000 1.216 313 P CA 0.356 63.385 63.100 -0.119 0.000 0.771 313 P CB 0.322 32.029 31.700 0.011 0.000 0.864 314 F N 1.521 121.594 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.510 175.800 0.222 0.000 1.122 314 F CA -0.403 57.746 58.000 0.249 0.000 1.139 314 F CB 1.080 40.284 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 2.431 315 E HA 0.048 4.398 4.350 0.000 0.000 0.200 315 E C -0.112 176.026 176.600 -0.769 0.000 0.995 315 E CA 0.272 56.570 56.400 -0.170 0.000 0.915 315 E CB 0.478 30.070 29.700 -0.179 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.483 119.383 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.847 174.357 175.328 -0.207 0.000 1.019 316 H CA -0.434 55.381 56.048 -0.387 0.000 1.213 316 H CB 0.767 30.365 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.222 120.223 119.070 -0.115 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.246 175.642 175.328 0.114 0.000 1.070 317 H CA -0.833 55.150 56.048 -0.109 0.000 1.257 317 H CB 0.880 30.321 29.762 -0.535 0.000 1.393 317 H HN 0.672 nan 8.280 nan 0.000 0.464 318 A N 3.915 126.933 122.820 0.330 0.000 2.566 318 A HA 0.181 4.501 4.320 0.000 0.000 0.245 318 A C 0.148 177.906 177.584 0.289 0.000 1.056 318 A CA 0.286 52.463 52.037 0.233 0.000 0.757 318 A CB -0.086 18.923 19.000 0.015 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.020 116.715 114.554 0.236 0.000 2.916 319 T HA 0.571 4.921 4.350 0.000 0.000 0.298 319 T C -0.386 174.418 174.700 0.173 0.000 1.031 319 T CA -0.180 62.076 62.100 0.259 0.000 0.993 319 T CB 1.442 70.490 68.868 0.301 0.000 1.045 319 T HN 1.352 nan 8.240 nan 0.000 0.454 320 V N 0.032 120.040 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.026 176.098 176.094 0.050 0.000 1.072 320 V CA -0.597 61.789 62.300 0.143 0.000 0.937 320 V CB 1.600 33.591 31.823 0.280 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.950 110.687 108.800 -0.104 0.000 2.687 321 G HA2 0.771 4.731 3.960 0.000 0.000 0.291 321 G HA3 0.771 4.731 3.960 0.000 0.000 0.291 321 G C -1.896 172.772 174.900 -0.386 0.000 1.420 321 G CA -0.921 43.999 45.100 -0.299 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 0.705 5.045 4.340 0.000 0.000 0.258 322 L C -0.667 176.137 176.870 -0.110 0.000 0.995 322 L CA -0.810 53.883 54.840 -0.244 0.000 0.821 322 L CB 2.932 44.820 42.059 -0.286 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.674 117.204 114.554 -0.041 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.139 173.596 174.700 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 0.002 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.913 125.190 121.223 0.091 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.030 175.943 176.870 0.172 0.000 0.980 324 L CA -0.669 54.253 54.840 0.136 0.000 0.826 324 L CB 1.158 43.306 42.059 0.149 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.944 126.543 120.500 0.164 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.148 175.252 176.300 0.166 0.000 0.968 325 R CA -0.754 55.448 56.100 0.170 0.000 0.872 325 R CB 2.277 32.650 30.300 0.121 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.801 124.481 120.570 0.185 0.000 2.294 326 I HA 0.020 4.190 4.170 0.000 0.000 0.295 326 I C 1.234 177.411 176.117 0.101 0.000 1.098 326 I CA -0.140 61.252 61.300 0.153 0.000 1.277 326 I CB 0.874 38.972 38.000 0.163 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.740 124.004 120.200 0.108 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.600 177.305 176.600 0.175 0.000 0.987 327 E CA 0.861 57.341 56.400 0.133 0.000 0.799 327 E CB 0.074 29.866 29.700 0.153 0.000 0.752 327 E HN 0.700 nan 8.360 nan 0.000 0.449 328 S N -1.199 114.595 115.700 0.156 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.798 173.888 174.600 0.145 0.000 1.149 328 S CA -0.394 57.914 58.200 0.179 0.000 0.837 328 S CB 2.635 65.946 63.200 0.184 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.518 123.439 122.820 0.168 0.000 2.566 329 A HA 0.750 5.070 4.320 0.000 0.000 0.290 329 A C -1.703 175.998 177.584 0.195 0.000 1.071 329 A CA -0.699 51.413 52.037 0.124 0.000 0.658 329 A CB 0.800 19.823 19.000 0.038 0.000 1.285 329 A HN 1.346 nan 8.150 nan 0.000 0.427 330 V N -0.274 119.725 119.914 0.140 0.000 2.628 330 V HA 0.662 4.782 4.120 0.000 0.000 0.306 330 V C -0.350 175.795 176.094 0.085 0.000 1.045 330 V CA -0.466 61.973 62.300 0.232 0.000 0.905 330 V CB 1.371 33.305 31.823 0.185 0.000 0.997 330 V HN 1.257 nan 8.190 nan 0.000 0.436 331 C N 2.886 122.278 119.300 0.154 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.362 176.446 174.990 0.157 0.000 1.191 331 C CA -0.354 58.656 59.018 -0.012 0.000 1.517 331 C CB 1.732 29.300 27.740 -0.286 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.162 121.409 120.200 0.079 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.303 176.939 176.600 0.059 0.000 1.010 332 E CA 0.584 57.063 56.400 0.131 0.000 0.856 332 E CB 0.358 30.088 29.700 0.050 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.159 115.820 115.700 -0.064 0.000 2.549 333 S HA 0.283 4.753 4.470 0.000 0.000 0.297 333 S C -0.371 174.093 174.600 -0.228 0.000 1.115 333 S CA -0.928 57.198 58.200 -0.124 0.000 1.059 333 S CB 1.940 65.105 63.200 -0.058 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.895 121.665 119.914 -0.240 0.000 2.843 334 V HA 0.545 4.665 4.120 0.000 0.000 0.305 334 V C -0.401 175.805 176.094 0.186 0.000 1.065 334 V CA -0.020 62.208 62.300 -0.120 0.000 1.116 334 V CB -0.434 31.410 31.823 0.035 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.455 123.887 121.223 0.348 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.161 177.158 176.870 0.212 0.000 1.026 335 L CA -0.740 54.263 54.840 0.272 0.000 0.842 335 L CB 2.083 44.136 42.059 -0.010 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.190 122.820 -0.402 0.000 2.322 336 A HA 0.639 4.959 4.320 0.000 0.000 0.269 336 A C -0.985 176.458 177.584 -0.235 0.000 1.094 336 A CA -0.080 51.641 52.037 -0.528 0.000 0.807 336 A CB 0.479 18.685 19.000 -1.322 0.000 1.047 336 A HN 0.780 nan 8.150 nan 0.000 0.487 337 D N -1.001 119.335 120.400 -0.106 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.169 176.432 176.300 -0.062 0.000 1.234 337 D CA 0.161 54.157 54.000 -0.007 0.000 0.989 337 D CB 0.969 41.915 40.800 0.244 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.681 122.112 122.820 -0.045 0.000 2.251 338 A HA 0.291 4.611 4.320 0.000 0.000 0.209 338 A C 1.260 178.854 177.584 0.018 0.000 1.187 338 A CA 0.724 52.730 52.037 -0.051 0.000 0.823 338 A CB -0.339 18.586 19.000 -0.126 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.844 114.881 115.700 0.041 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.444 175.030 174.600 -0.022 0.000 1.083 339 S CA -0.330 57.897 58.200 0.044 0.000 0.873 339 S CB 0.216 63.477 63.200 0.101 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.957 122.127 120.200 -0.050 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.442 176.938 176.600 -0.174 0.000 1.036 340 E CA 0.180 56.510 56.400 -0.117 0.000 0.876 340 E CB 0.772 30.396 29.700 -0.127 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.143 114.291 114.554 -0.201 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.399 175.917 174.700 -0.302 0.000 1.074 341 T CA -0.127 61.848 62.100 -0.208 0.000 0.988 341 T CB 0.054 68.832 68.868 -0.150 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.209 120.528 119.600 -0.467 0.000 2.082 342 M HA 0.045 4.525 4.480 0.000 0.000 0.258 342 M C 1.969 177.829 176.300 -0.733 0.000 1.071 342 M CA 1.475 56.335 55.300 -0.733 0.000 1.103 342 M CB -1.018 30.814 32.600 -1.281 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.017 120.782 121.223 -0.764 0.000 2.012 343 L HA -0.149 4.191 4.340 0.000 0.000 0.210 343 L C 2.334 179.116 176.870 -0.148 0.000 1.073 343 L CA 2.321 56.998 54.840 -0.272 0.000 0.748 343 L CB -1.135 40.818 42.059 -0.176 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.595 122.119 122.820 -0.177 0.000 1.933 344 A HA -0.212 4.108 4.320 0.000 0.000 0.218 344 A C 2.122 179.653 177.584 -0.088 0.000 1.175 344 A CA 1.819 53.791 52.037 -0.109 0.000 0.628 344 A CB -0.778 18.157 19.000 -0.108 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.178 118.806 118.700 -0.119 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.315 175.510 -0.028 0.000 1.036 345 N CA 1.728 54.731 53.050 -0.078 0.000 0.846 345 N CB -0.519 37.906 38.487 -0.104 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.404 121.306 119.914 -0.019 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.280 178.397 176.094 0.039 0.000 1.049 346 V CA 1.841 64.168 62.300 0.046 0.000 1.024 346 V CB -1.024 30.865 31.823 0.110 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.360 114.203 114.554 0.016 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.840 174.700 0.016 0.000 1.039 347 T CA 1.829 63.939 62.100 0.016 0.000 1.142 347 T CB -0.260 68.614 68.868 0.009 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.764 116.464 115.700 0.000 0.000 2.368 348 S HA -0.054 4.416 4.470 0.000 0.000 0.224 348 S C 2.333 176.935 174.600 0.005 0.000 1.029 348 S CA 0.680 58.874 58.200 -0.010 0.000 0.988 348 S CB -0.430 62.755 63.200 -0.025 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.017 121.961 119.914 0.050 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.429 178.629 176.094 0.177 0.000 1.051 349 V CA 1.641 64.022 62.300 0.134 0.000 1.036 349 V CB -0.597 31.326 31.823 0.166 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.419 120.158 120.500 0.128 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.430 178.785 176.300 0.092 0.000 1.131 350 R CA 1.682 57.861 56.100 0.130 0.000 0.960 350 R CB -0.321 30.043 30.300 0.107 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.177 120.002 119.800 0.041 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.057 176.000 -0.045 0.000 0.975 351 Q CA 1.374 57.181 55.803 0.006 0.000 0.836 351 Q CB -0.034 28.699 28.738 -0.008 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.143 120.268 120.200 -0.124 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.657 177.013 176.600 -0.408 0.000 0.994 352 E CA 1.013 57.225 56.400 -0.312 0.000 0.801 352 E CB 0.053 29.460 29.700 -0.489 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.539 119.776 120.300 0.025 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.696 176.615 175.900 0.030 0.000 1.186 353 Y CA 0.004 58.121 58.100 0.028 0.000 1.266 353 Y CB 0.481 38.960 38.460 0.032 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.532 123.412 122.820 0.101 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.113 177.758 177.584 0.101 0.000 1.507 354 A CA 0.209 52.296 52.037 0.082 0.000 0.776 354 A CB -2.325 16.715 19.000 0.067 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.540 121.182 120.570 0.119 0.000 2.598 355 I HA 0.152 4.322 4.170 0.000 0.000 0.284 355 I C -1.338 174.833 176.117 0.090 0.000 1.140 355 I CA -1.584 59.783 61.300 0.111 0.000 1.420 355 I CB -0.320 37.756 38.000 0.127 0.000 1.387 355 I HN 0.188 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 -0.414 62.726 63.100 0.067 0.000 0.780 356 P CB 0.465 32.198 31.700 0.056 0.000 0.898 357 V N 1.895 121.851 119.914 0.070 0.000 2.673 357 V HA 0.285 4.405 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.071 0.000 1.046 357 V CA 0.899 63.247 62.300 0.080 0.000 1.126 357 V CB 0.116 31.980 31.823 0.068 0.000 0.934 357 V HN 0.834 nan 8.190 nan 0.000 0.487 358 G N 4.473 113.322 108.800 0.083 0.000 2.795 358 G HA2 0.561 4.521 3.960 0.000 0.000 0.267 358 G HA3 0.561 4.521 3.960 0.000 0.000 0.267 358 G C -1.470 173.445 174.900 0.025 0.000 1.362 358 G CA -0.530 44.601 45.100 0.051 0.000 1.048 358 G HN 0.579 nan 8.290 nan 0.000 0.547 359 P HA 0.081 nan 4.420 nan 0.000 0.240 359 P C 1.227 178.489 177.300 -0.064 0.000 1.190 359 P CA 0.348 63.432 63.100 -0.027 0.000 0.781 359 P CB 0.570 32.251 31.700 -0.032 0.000 0.931 360 V N -0.945 118.889 119.914 -0.133 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.286 177.266 176.094 -0.189 0.000 1.081 360 V CA 0.607 62.751 62.300 -0.261 0.000 1.107 360 V CB -0.789 30.707 31.823 -0.545 0.000 0.808 360 V HN -0.117 nan 8.190 nan 0.000 0.486 361 F N 2.390 122.364 119.950 0.040 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.671 174.150 175.800 0.036 0.000 1.112 361 F CA -2.336 55.689 58.000 0.043 0.000 1.192 361 F CB 0.284 39.322 39.000 0.064 0.000 1.185 361 F HN 0.079 nan 8.300 nan 0.000 0.552 362 P HA 0.117 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.681 177.300 0.128 0.000 1.230 362 P CA -1.399 61.782 63.100 0.134 0.000 0.788 362 P CB -0.078 31.676 31.700 0.089 0.000 0.949 363 P HA 0.012 nan 4.420 nan 0.000 0.262 363 P C 1.046 178.390 177.300 0.074 0.000 1.182 363 P CA 1.489 64.637 63.100 0.080 0.000 0.761 363 P CB -0.298 31.438 31.700 0.059 0.000 0.795 364 G N 3.809 112.653 108.800 0.073 0.000 2.166 364 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 364 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 364 G C 0.617 175.553 174.900 0.060 0.000 0.986 364 G CA 0.134 45.271 45.100 0.061 0.000 0.683 364 G HN 0.525 nan 8.290 nan 0.000 0.527 365 M N -0.785 118.854 119.600 0.065 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.865 176.300 0.085 0.000 0.487 365 M CA 0.880 56.197 55.300 0.027 0.000 0.553 365 M CB -2.552 30.036 32.600 -0.020 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.056 119.807 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.104 176.686 175.510 0.119 0.000 1.310 366 N CA 0.490 53.600 53.050 0.099 0.000 0.877 366 N CB 0.227 38.752 38.487 0.064 0.000 1.096 366 N HN 0.621 nan 8.380 nan 0.000 0.484 367 W N 4.207 125.503 121.300 -0.007 0.000 2.355 367 W HA -0.203 4.457 4.660 0.000 0.000 0.309 367 W C 1.401 177.918 176.519 -0.005 0.000 1.206 367 W CA 1.283 58.617 57.345 -0.019 0.000 1.284 367 W CB -0.283 29.173 29.460 -0.007 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.195 115.745 114.554 -0.007 0.000 2.665 368 T HA -0.239 4.111 4.350 0.000 0.000 0.268 368 T C 1.077 175.683 174.700 -0.156 0.000 1.035 368 T CA 2.169 64.226 62.100 -0.072 0.000 1.151 368 T CB -0.587 68.340 68.868 0.098 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.732 121.078 120.400 -0.089 0.000 2.117 369 D HA -0.016 4.624 4.640 0.000 0.000 0.197 369 D C 2.097 178.306 176.300 -0.152 0.000 0.987 369 D CA 0.551 54.507 54.000 -0.074 0.000 0.829 369 D CB -0.498 40.295 40.800 -0.011 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.093 121.161 121.223 -0.259 0.000 1.994 370 L HA -0.164 4.176 4.340 0.000 0.000 0.208 370 L C 2.265 178.792 176.870 -0.573 0.000 1.071 370 L CA 0.865 55.492 54.840 -0.355 0.000 0.745 370 L CB -0.109 41.696 42.059 -0.425 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.827 119.172 120.570 -0.952 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.206 178.136 176.117 -0.312 0.000 1.160 371 I CA 1.533 62.338 61.300 -0.825 0.000 1.445 371 I CB -0.235 37.166 38.000 -0.999 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.260 115.681 114.554 -0.223 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.906 175.586 174.700 -0.033 0.000 1.040 372 T CA 1.190 63.242 62.100 -0.079 0.000 1.141 372 T CB -0.191 68.651 68.868 -0.043 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.840 119.520 118.700 -0.033 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.338 174.217 175.510 0.075 0.000 1.706 373 N CA -0.153 52.906 53.050 0.016 0.000 0.904 373 N CB 0.318 38.811 38.487 0.009 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.221 122.462 120.300 -0.098 0.000 2.623 374 Y HA -0.015 4.535 4.550 0.000 0.000 0.341 374 Y C 0.915 176.776 175.900 -0.065 0.000 1.292 374 Y CA -0.639 57.402 58.100 -0.098 0.000 1.840 374 Y CB -0.015 38.369 38.460 -0.127 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.668 118.399 115.700 0.053 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.823 172.692 174.600 -0.143 0.000 1.342 375 S CA -1.201 56.968 58.200 -0.053 0.000 1.005 375 S CB 1.240 64.424 63.200 -0.026 0.000 0.909 375 S HN 0.390 nan 8.310 nan 0.000 0.555 376 P HA -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.844 179.069 177.300 -0.125 0.000 1.153 376 P CA 1.393 64.398 63.100 -0.160 0.000 0.853 376 P CB -0.121 31.509 31.700 -0.116 0.000 0.788 377 S N -0.807 114.837 115.700 -0.092 0.000 2.356 377 S HA -0.176 4.294 4.470 0.000 0.000 0.223 377 S C 1.993 176.539 174.600 -0.090 0.000 1.032 377 S CA 1.104 59.250 58.200 -0.089 0.000 1.005 377 S CB -0.541 62.603 63.200 -0.093 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.759 121.233 120.500 -0.044 0.000 2.096 378 R HA -0.083 4.257 4.340 0.000 0.000 0.235 378 R C 2.447 178.883 176.300 0.226 0.000 1.127 378 R CA 1.526 57.675 56.100 0.083 0.000 0.968 378 R CB -0.646 29.805 30.300 0.251 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.019 121.240 120.200 0.036 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.118 177.722 176.600 0.007 0.000 0.985 379 E CA 1.342 57.712 56.400 -0.051 0.000 0.801 379 E CB 0.119 29.520 29.700 -0.499 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.441 120.826 120.400 -0.026 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.707 178.059 176.300 0.088 0.000 0.982 380 D CA 0.718 54.723 54.000 0.007 0.000 0.828 380 D CB -0.399 40.386 40.800 -0.024 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.614 119.361 118.700 0.077 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.025 177.755 175.510 0.366 0.000 1.024 381 N CA 0.300 53.437 53.050 0.144 0.000 0.852 381 N CB -0.175 38.224 38.487 -0.147 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.949 121.223 0.394 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.597 179.430 176.870 -0.062 0.000 1.077 382 L CA 1.434 56.335 54.840 0.102 0.000 0.747 382 L CB -0.384 41.646 42.059 -0.048 0.000 0.896 382 L HN 0.293 nan 8.230 nan 0.000 0.432 383 Q N -0.178 119.669 119.800 0.078 0.000 2.079 383 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 383 Q C 2.313 178.534 176.000 0.369 0.000 0.974 383 Q CA 1.572 57.499 55.803 0.207 0.000 0.840 383 Q CB -0.027 28.820 28.738 0.182 0.000 0.898 383 Q HN 0.338 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.298 120.500 0.350 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.143 178.630 176.300 0.311 0.000 1.134 384 R CA 1.508 57.839 56.100 0.385 0.000 0.952 384 R CB -0.309 30.179 30.300 0.313 0.000 0.850 384 R HN 0.230 nan 8.270 nan 0.000 0.433 385 V N 0.426 120.527 119.914 0.311 0.000 2.427 385 V HA -0.186 3.934 4.120 0.000 0.000 0.248 385 V C 1.965 178.304 176.094 0.408 0.000 1.051 385 V CA 1.681 64.169 62.300 0.313 0.000 1.048 385 V CB -0.368 31.656 31.823 0.335 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.172 119.888 119.950 0.184 0.000 2.163 386 F HA -0.174 4.353 4.527 0.000 0.000 0.297 386 F C 2.538 178.415 175.800 0.128 0.000 1.094 386 F CA 1.389 59.477 58.000 0.146 0.000 1.290 386 F CB -0.311 38.836 39.000 0.245 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.207 114.626 114.554 0.465 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.023 176.823 174.700 0.167 0.000 1.039 387 T CA 1.141 63.463 62.100 0.369 0.000 1.142 387 T CB -0.502 68.629 68.868 0.438 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.635 121.636 119.914 0.145 0.000 2.358 388 V HA -0.135 3.985 4.120 0.000 0.000 0.246 388 V C 2.885 178.998 176.094 0.033 0.000 1.047 388 V CA 1.565 63.906 62.300 0.068 0.000 1.035 388 V CB -1.174 30.686 31.823 0.061 0.000 0.658 388 V HN 0.525 nan 8.190 nan 0.000 0.452 389 A N -0.309 122.532 122.820 0.035 0.000 1.933 389 A HA -0.206 4.114 4.320 0.000 0.000 0.218 389 A C 2.462 179.990 177.584 -0.094 0.000 1.175 389 A CA 2.274 54.289 52.037 -0.037 0.000 0.628 389 A CB -0.630 18.323 19.000 -0.077 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.384 115.234 115.700 -0.136 0.000 2.402 390 S HA -0.022 4.448 4.470 0.000 0.000 0.229 390 S C 1.731 176.300 174.600 -0.051 0.000 1.021 390 S CA 1.193 59.279 58.200 -0.190 0.000 0.974 390 S CB -0.394 62.569 63.200 -0.394 0.000 0.800 390 S HN 0.551 nan 8.310 nan 0.000 0.484 391 I N 1.157 121.735 120.570 0.013 0.000 2.286 391 I HA -0.131 4.039 4.170 0.000 0.000 0.245 391 I C 2.691 178.810 176.117 0.003 0.000 1.104 391 I CA 0.986 62.321 61.300 0.058 0.000 1.397 391 I CB -0.232 37.815 38.000 0.077 0.000 1.072 391 I HN 0.197 nan 8.210 nan 0.000 0.417 392 R N 0.876 121.364 120.500 -0.019 0.000 2.081 392 R HA -0.139 4.201 4.340 0.000 0.000 0.235 392 R C 2.152 178.432 176.300 -0.033 0.000 1.131 392 R CA 1.780 57.861 56.100 -0.031 0.000 0.960 392 R CB -0.123 30.157 30.300 -0.033 0.000 0.856 392 R HN 0.170 nan 8.270 nan 0.000 0.436 393 S N 0.473 116.145 115.700 -0.046 0.000 2.595 393 S HA -0.059 4.411 4.470 0.000 0.000 0.235 393 S C 1.502 176.081 174.600 -0.035 0.000 0.974 393 S CA 0.846 59.016 58.200 -0.050 0.000 0.942 393 S CB -0.036 63.115 63.200 -0.080 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.073 119.513 119.600 -0.023 0.000 2.447 394 M HA 0.154 4.634 4.480 0.000 0.000 0.264 394 M C 1.343 177.633 176.300 -0.017 0.000 1.095 394 M CA 1.085 56.376 55.300 -0.014 0.000 1.125 394 M CB 0.024 32.620 32.600 -0.007 0.000 1.389 394 M HN 0.287 nan 8.290 nan 0.000 0.459 395 L N -2.112 119.101 121.223 -0.018 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.023 176.887 176.870 -0.010 0.000 1.048 395 L CA -0.147 54.685 54.840 -0.013 0.000 0.887 395 L CB 0.976 43.029 42.059 -0.010 0.000 1.265 395 L HN -0.180 nan 8.230 nan 0.000 0.492 396 V N 1.364 121.271 119.914 -0.013 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.360 175.724 176.094 -0.016 0.000 1.018 396 V CA -0.653 61.642 62.300 -0.009 0.000 0.842 396 V CB 1.749 33.570 31.823 -0.005 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.391 120.400 -0.015 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 397 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543