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_O 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 0.000 176.183 176.300 -0.196 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.231 0.000 0.988 1 M CB 0.000 32.312 32.600 -0.480 0.000 1.302 2 D N 1.668 121.955 120.400 -0.188 0.000 2.220 2 D HA -0.151 4.489 4.640 0.000 0.000 0.198 2 D C 1.656 177.995 176.300 0.066 0.000 1.001 2 D CA 2.189 56.152 54.000 -0.061 0.000 0.875 2 D CB -1.226 39.586 40.800 0.019 0.000 0.921 2 D HN 0.343 nan 8.370 nan 0.000 0.454 3 V N 0.637 120.578 119.914 0.046 0.000 2.217 3 V HA -0.328 3.792 4.120 0.000 0.000 0.248 3 V C 2.506 178.651 176.094 0.086 0.000 1.050 3 V CA 1.914 64.265 62.300 0.086 0.000 1.007 3 V CB -1.076 30.793 31.823 0.076 0.000 0.639 3 V HN 0.240 nan 8.190 nan 0.000 0.452 4 L N -0.520 120.727 121.223 0.039 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.241 179.154 176.870 0.072 0.000 1.100 4 L CA 2.839 57.696 54.840 0.029 0.000 0.819 4 L CB -1.243 40.803 42.059 -0.023 0.000 0.913 4 L HN 0.531 nan 8.230 nan 0.000 0.446 5 Y N 0.412 120.696 120.300 -0.026 0.000 1.956 5 Y HA -0.399 4.151 4.550 0.000 0.000 0.258 5 Y C 2.770 178.708 175.900 0.064 0.000 1.152 5 Y CA 2.318 60.423 58.100 0.007 0.000 1.093 5 Y CB -1.166 37.295 38.460 0.002 0.000 0.945 5 Y HN 0.375 nan 8.280 nan 0.000 0.488 6 S N 0.830 116.525 115.700 -0.009 0.000 2.407 6 S HA -0.329 4.141 4.470 0.000 0.000 0.244 6 S C 2.049 176.627 174.600 -0.035 0.000 1.077 6 S CA 2.237 60.431 58.200 -0.009 0.000 1.159 6 S CB -1.134 62.161 63.200 0.160 0.000 1.045 6 S HN 0.568 nan 8.310 nan 0.000 0.438 7 L N 0.892 122.123 121.223 0.013 0.000 2.230 7 L HA -0.246 4.094 4.340 0.000 0.000 0.217 7 L C 2.284 179.165 176.870 0.018 0.000 1.090 7 L CA 1.219 56.087 54.840 0.046 0.000 0.771 7 L CB -0.896 41.205 42.059 0.070 0.000 0.892 7 L HN 0.273 nan 8.230 nan 0.000 0.438 8 S N -0.488 115.169 115.700 -0.071 0.000 2.357 8 S HA -0.062 4.408 4.470 0.000 0.000 0.209 8 S C 1.797 176.335 174.600 -0.103 0.000 1.023 8 S CA 0.390 58.538 58.200 -0.088 0.000 0.933 8 S CB -0.112 63.018 63.200 -0.117 0.000 0.897 8 S HN 0.162 nan 8.310 nan 0.000 0.529 9 K N 1.673 121.932 120.400 -0.236 0.000 2.366 9 K HA -0.093 4.227 4.320 0.000 0.000 0.202 9 K C 1.782 178.425 176.600 0.071 0.000 1.045 9 K CA 1.480 57.688 56.287 -0.132 0.000 0.934 9 K CB -0.782 31.551 32.500 -0.277 0.000 0.746 9 K HN 0.272 nan 8.250 nan 0.000 0.470 10 T N 0.646 115.247 114.554 0.079 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.596 176.313 174.700 0.028 0.000 1.053 10 T CA 1.651 63.806 62.100 0.092 0.000 1.158 10 T CB -0.182 68.725 68.868 0.066 0.000 0.863 10 T HN 0.148 nan 8.240 nan 0.000 0.413 11 L N 0.816 122.044 121.223 0.008 0.000 2.017 11 L HA -0.099 4.241 4.340 0.000 0.000 0.208 11 L C 2.724 179.566 176.870 -0.045 0.000 1.073 11 L CA 1.499 56.320 54.840 -0.031 0.000 0.745 11 L CB -0.649 41.411 42.059 0.001 0.000 0.894 11 L HN 0.230 nan 8.230 nan 0.000 0.432 12 K N 0.789 121.171 120.400 -0.030 0.000 1.978 12 K HA -0.241 4.079 4.320 0.000 0.000 0.214 12 K C 1.457 178.041 176.600 -0.026 0.000 1.049 12 K CA 2.238 58.507 56.287 -0.030 0.000 0.939 12 K CB -0.211 32.273 32.500 -0.027 0.000 0.721 12 K HN 0.117 nan 8.250 nan 0.000 0.441 13 D N -0.255 120.143 120.400 -0.003 0.000 2.411 13 D HA -0.071 4.569 4.640 0.000 0.000 0.226 13 D C 0.819 177.106 176.300 -0.021 0.000 0.988 13 D CA 0.736 54.743 54.000 0.013 0.000 0.938 13 D CB 0.255 41.104 40.800 0.082 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.283 122.499 122.820 -0.062 0.000 2.106 14 A HA 0.134 4.454 4.320 0.000 0.000 0.218 14 A C 1.918 179.424 177.584 -0.130 0.000 1.718 14 A CA 0.071 52.025 52.037 -0.139 0.000 0.768 14 A CB -0.243 18.623 19.000 -0.223 0.000 1.321 14 A HN 0.073 nan 8.150 nan 0.000 0.567 15 R N -0.058 120.374 120.500 -0.113 0.000 2.371 15 R HA -0.149 4.191 4.340 0.000 0.000 0.226 15 R C 0.417 176.679 176.300 -0.063 0.000 1.132 15 R CA 1.681 57.728 56.100 -0.089 0.000 1.027 15 R CB -0.143 30.119 30.300 -0.064 0.000 0.848 15 R HN 0.535 nan 8.270 nan 0.000 0.479 16 D N -0.579 119.787 120.400 -0.056 0.000 2.725 16 D HA -0.010 4.630 4.640 0.000 0.000 0.269 16 D C 1.050 177.328 176.300 -0.037 0.000 1.018 16 D CA 0.628 54.605 54.000 -0.039 0.000 0.956 16 D CB 0.069 40.852 40.800 -0.028 0.000 1.141 16 D HN 0.129 nan 8.370 nan 0.000 0.478 17 K N 0.316 120.690 120.400 -0.042 0.000 2.525 17 K HA 0.117 4.437 4.320 0.000 0.000 0.192 17 K C 0.040 176.614 176.600 -0.043 0.000 1.029 17 K CA 0.228 56.492 56.287 -0.038 0.000 1.029 17 K CB 0.662 33.142 32.500 -0.033 0.000 0.814 17 K HN 0.096 nan 8.250 nan 0.000 0.503 18 I N 1.623 122.160 120.570 -0.056 0.000 2.371 18 I HA 0.075 4.245 4.170 0.000 0.000 0.282 18 I C -0.650 175.450 176.117 -0.028 0.000 1.031 18 I CA -0.708 60.565 61.300 -0.046 0.000 1.180 18 I CB 1.497 39.440 38.000 -0.095 0.000 1.336 18 I HN -0.250 nan 8.210 nan 0.000 0.467 19 V N 1.271 121.184 119.914 -0.001 0.000 3.012 19 V HA 0.472 4.592 4.120 0.000 0.000 0.307 19 V C -0.105 176.003 176.094 0.023 0.000 1.166 19 V CA -1.127 61.175 62.300 0.004 0.000 0.974 19 V CB 1.771 33.591 31.823 -0.005 0.000 1.040 19 V HN 0.661 nan 8.190 nan 0.000 0.428 20 E N 1.413 121.629 120.200 0.026 0.000 3.111 20 E HA 0.263 4.613 4.350 0.000 0.000 0.230 20 E C 1.057 177.671 176.600 0.024 0.000 1.035 20 E CA 1.623 58.042 56.400 0.033 0.000 0.944 20 E CB -0.593 29.122 29.700 0.024 0.000 0.919 20 E HN 1.441 nan 8.360 nan 0.000 0.554 21 G N 3.088 111.904 108.800 0.028 0.000 3.432 21 G HA2 -0.242 3.718 3.960 0.000 0.000 0.188 21 G HA3 -0.242 3.718 3.960 0.000 0.000 0.188 21 G C 0.408 175.319 174.900 0.017 0.000 2.301 21 G CA -0.200 44.911 45.100 0.018 0.000 1.337 21 G HN 0.662 nan 8.290 nan 0.000 0.406 22 T N 2.064 116.626 114.554 0.013 0.000 2.809 22 T HA 0.145 4.495 4.350 0.000 0.000 0.283 22 T C 0.915 175.623 174.700 0.013 0.000 1.031 22 T CA 0.938 63.041 62.100 0.006 0.000 1.135 22 T CB -0.102 68.764 68.868 -0.004 0.000 1.070 22 T HN 1.179 nan 8.240 nan 0.000 0.488 23 L N 5.079 126.309 121.223 0.012 0.000 2.468 23 L HA 0.263 4.603 4.340 0.000 0.000 0.253 23 L C 1.243 178.136 176.870 0.038 0.000 1.237 23 L CA -0.663 54.198 54.840 0.034 0.000 0.823 23 L CB 0.236 42.314 42.059 0.031 0.000 1.124 23 L HN 0.864 nan 8.230 nan 0.000 0.504 24 Y N 1.056 121.337 120.300 -0.031 0.000 2.073 24 Y HA -0.213 4.337 4.550 0.000 0.000 0.257 24 Y C 2.297 178.185 175.900 -0.020 0.000 1.093 24 Y CA 1.788 59.865 58.100 -0.037 0.000 1.076 24 Y CB -0.719 37.715 38.460 -0.043 0.000 0.984 24 Y HN 0.724 nan 8.280 nan 0.000 0.478 25 S N 1.342 116.899 115.700 -0.238 0.000 3.237 25 S HA -0.040 4.430 4.470 0.000 0.000 0.255 25 S C 0.282 174.781 174.600 -0.168 0.000 1.127 25 S CA 0.489 58.534 58.200 -0.257 0.000 1.254 25 S CB -1.000 62.194 63.200 -0.009 0.000 1.022 25 S HN 0.519 nan 8.310 nan 0.000 0.477 26 N N 0.477 119.060 118.700 -0.194 0.000 2.159 26 N HA 0.106 4.846 4.740 0.000 0.000 0.217 26 N C 0.870 176.307 175.510 -0.121 0.000 1.223 26 N CA 0.536 53.522 53.050 -0.108 0.000 0.896 26 N CB 1.322 39.767 38.487 -0.070 0.000 1.064 26 N HN 0.567 nan 8.380 nan 0.000 0.518 27 V N -2.510 117.280 119.914 -0.207 0.000 3.392 27 V HA 0.220 4.340 4.120 0.000 0.000 0.294 27 V C 1.904 177.876 176.094 -0.203 0.000 1.561 27 V CA 0.398 62.593 62.300 -0.174 0.000 1.056 27 V CB 0.134 31.859 31.823 -0.162 0.000 0.882 27 V HN 0.077 nan 8.190 nan 0.000 0.440 28 S N 1.288 116.823 115.700 -0.275 0.000 2.351 28 S HA -0.266 4.204 4.470 0.000 0.000 0.220 28 S C 1.511 176.068 174.600 -0.072 0.000 1.035 28 S CA 1.979 60.060 58.200 -0.199 0.000 1.031 28 S CB -0.853 62.251 63.200 -0.160 0.000 0.928 28 S HN 0.609 nan 8.310 nan 0.000 0.433 29 D N 1.087 121.459 120.400 -0.046 0.000 2.309 29 D HA -0.003 4.637 4.640 0.000 0.000 0.212 29 D C 1.737 178.033 176.300 -0.008 0.000 0.968 29 D CA 0.728 54.725 54.000 -0.005 0.000 0.882 29 D CB -0.193 40.621 40.800 0.023 0.000 0.918 29 D HN 0.376 nan 8.370 nan 0.000 0.503 30 L N 0.562 121.769 121.223 -0.026 0.000 2.185 30 L HA -0.033 4.307 4.340 0.000 0.000 0.198 30 L C 2.000 178.853 176.870 -0.029 0.000 1.079 30 L CA 0.770 55.591 54.840 -0.031 0.000 0.780 30 L CB -0.498 41.544 42.059 -0.028 0.000 0.955 30 L HN -0.207 nan 8.230 nan 0.000 0.462 31 I N 0.242 120.800 120.570 -0.021 0.000 2.093 31 I HA -0.382 3.788 4.170 0.000 0.000 0.239 31 I C 2.545 178.712 176.117 0.084 0.000 1.026 31 I CA 1.462 62.788 61.300 0.043 0.000 1.295 31 I CB -1.841 36.190 38.000 0.052 0.000 1.007 31 I HN 0.435 nan 8.210 nan 0.000 0.401 32 Q N 0.326 120.146 119.800 0.034 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.158 178.144 176.000 -0.023 0.000 1.031 32 Q CA 2.728 58.539 55.803 0.012 0.000 0.886 32 Q CB -0.980 27.757 28.738 -0.003 0.000 0.982 32 Q HN 0.643 nan 8.270 nan 0.000 0.417 33 Q N 0.145 119.894 119.800 -0.084 0.000 2.124 33 Q HA -0.249 4.091 4.340 0.000 0.000 0.215 33 Q C 1.789 177.705 176.000 -0.140 0.000 1.015 33 Q CA 2.398 58.087 55.803 -0.189 0.000 0.890 33 Q CB -0.890 27.595 28.738 -0.423 0.000 0.966 33 Q HN 0.351 nan 8.270 nan 0.000 0.412 34 F N 1.110 120.931 119.950 -0.215 0.000 2.000 34 F HA -0.312 4.215 4.527 0.000 0.000 0.296 34 F C 1.916 177.628 175.800 -0.147 0.000 1.159 34 F CA 2.432 60.318 58.000 -0.189 0.000 1.183 34 F CB -1.045 37.857 39.000 -0.164 0.000 0.959 34 F HN 0.252 nan 8.300 nan 0.000 0.490 35 N N 0.408 118.989 118.700 -0.198 0.000 2.058 35 N HA -0.376 4.364 4.740 0.000 0.000 0.200 35 N C 1.856 177.202 175.510 -0.274 0.000 1.033 35 N CA 2.099 54.993 53.050 -0.259 0.000 0.880 35 N CB -1.075 37.384 38.487 -0.047 0.000 1.069 35 N HN 0.458 nan 8.380 nan 0.000 0.461 36 Q N 1.119 120.813 119.800 -0.177 0.000 2.188 36 Q HA -0.248 4.092 4.340 0.000 0.000 0.217 36 Q C 2.020 177.902 176.000 -0.197 0.000 1.018 36 Q CA 2.242 57.953 55.803 -0.153 0.000 0.910 36 Q CB -0.546 28.116 28.738 -0.127 0.000 0.979 36 Q HN 0.544 nan 8.270 nan 0.000 0.413 37 M N -0.547 118.890 119.600 -0.272 0.000 2.200 37 M HA -0.188 4.292 4.480 0.000 0.000 0.261 37 M C 1.979 178.125 176.300 -0.256 0.000 1.074 37 M CA 2.377 57.516 55.300 -0.269 0.000 1.098 37 M CB -0.357 32.042 32.600 -0.334 0.000 1.268 37 M HN 0.425 nan 8.290 nan 0.000 0.432 38 I N 0.739 121.098 120.570 -0.352 0.000 2.178 38 I HA -0.450 3.720 4.170 0.000 0.000 0.243 38 I C 2.348 178.406 176.117 -0.097 0.000 1.019 38 I CA 2.170 63.353 61.300 -0.194 0.000 1.294 38 I CB -1.119 36.736 38.000 -0.241 0.000 0.996 38 I HN 0.483 nan 8.210 nan 0.000 0.415 39 I N 0.480 120.975 120.570 -0.125 0.000 2.052 39 I HA -0.335 3.835 4.170 0.000 0.000 0.235 39 I C 2.672 178.710 176.117 -0.132 0.000 1.046 39 I CA 2.327 63.570 61.300 -0.095 0.000 1.308 39 I CB -1.028 36.915 38.000 -0.095 0.000 1.031 39 I HN 0.291 nan 8.210 nan 0.000 0.395 40 T N 1.157 115.597 114.554 -0.189 0.000 2.714 40 T HA -0.239 4.111 4.350 0.000 0.000 0.268 40 T C 1.734 176.210 174.700 -0.373 0.000 1.036 40 T CA 1.531 63.457 62.100 -0.290 0.000 1.148 40 T CB -0.174 68.490 68.868 -0.339 0.000 0.856 40 T HN 0.171 nan 8.240 nan 0.000 0.462 41 M N 1.196 120.608 119.600 -0.314 0.000 2.153 41 M HA 0.088 4.568 4.480 0.000 0.000 0.257 41 M C 0.861 177.013 176.300 -0.247 0.000 1.107 41 M CA 0.671 55.729 55.300 -0.402 0.000 1.109 41 M CB -1.587 30.775 32.600 -0.396 0.000 1.240 41 M HN 0.126 nan 8.290 nan 0.000 0.436 42 N N 1.397 120.089 118.700 -0.013 0.000 1.691 42 N HA -0.080 4.660 4.740 0.000 0.000 0.344 42 N C 1.108 176.660 175.510 0.070 0.000 1.264 42 N CA 1.429 54.571 53.050 0.153 0.000 0.780 42 N CB -0.071 38.514 38.487 0.162 0.000 1.003 42 N HN 0.737 nan 8.380 nan 0.000 0.515 43 G N 2.341 111.219 108.800 0.130 0.000 2.493 43 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 43 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 43 G C 0.038 175.007 174.900 0.115 0.000 1.109 43 G CA -0.415 44.743 45.100 0.097 0.000 0.689 43 G HN 0.596 nan 8.290 nan 0.000 0.516 44 N N 2.428 121.181 118.700 0.088 0.000 2.497 44 N HA 0.356 5.096 4.740 0.000 0.000 0.271 44 N C -0.308 175.392 175.510 0.317 0.000 1.142 44 N CA 0.379 53.538 53.050 0.182 0.000 0.965 44 N CB 1.038 39.678 38.487 0.254 0.000 1.077 44 N HN 0.609 nan 8.380 nan 0.000 0.462 45 E N 1.276 121.661 120.200 0.309 0.000 2.242 45 E HA 0.411 4.761 4.350 0.000 0.000 0.275 45 E C -0.820 176.025 176.600 0.407 0.000 1.002 45 E CA -0.343 56.293 56.400 0.393 0.000 0.841 45 E CB 1.103 30.936 29.700 0.222 0.000 1.109 45 E HN 0.315 nan 8.360 nan 0.000 0.394 46 F N 0.875 121.021 119.950 0.328 0.000 2.593 46 F HA 0.355 4.882 4.527 0.000 0.000 0.320 46 F C -0.168 175.887 175.800 0.426 0.000 1.060 46 F CA -0.671 57.555 58.000 0.376 0.000 0.940 46 F CB 2.129 41.428 39.000 0.499 0.000 1.268 46 F HN 0.281 nan 8.300 nan 0.000 0.475 47 Q N 1.052 121.119 119.800 0.444 0.000 2.315 47 Q HA 0.620 4.960 4.340 0.000 0.000 0.273 47 Q C -1.627 174.553 176.000 0.299 0.000 1.053 47 Q CA -0.666 55.336 55.803 0.331 0.000 0.817 47 Q CB 2.409 31.230 28.738 0.139 0.000 1.326 47 Q HN 0.818 nan 8.270 nan 0.000 0.423 48 T N 0.053 114.790 114.554 0.305 0.000 2.900 48 T HA 0.924 5.274 4.350 0.000 0.000 0.295 48 T C 0.293 175.057 174.700 0.106 0.000 1.044 48 T CA 0.172 62.392 62.100 0.200 0.000 0.995 48 T CB 1.725 70.746 68.868 0.256 0.000 1.072 48 T HN 1.193 nan 8.240 nan 0.000 0.473 49 G N 0.575 109.397 108.800 0.037 0.000 2.416 49 G HA2 0.396 4.356 3.960 0.000 0.000 0.203 49 G HA3 0.396 4.356 3.960 0.000 0.000 0.203 49 G C 0.453 175.355 174.900 0.004 0.000 1.227 49 G CA 0.456 45.554 45.100 -0.003 0.000 1.041 49 G HN 2.585 nan 8.290 nan 0.000 0.546 50 G N -0.969 107.832 108.800 0.002 0.000 2.248 50 G HA2 0.226 4.186 3.960 0.000 0.000 0.252 50 G HA3 0.226 4.186 3.960 0.000 0.000 0.252 50 G C 0.114 175.021 174.900 0.011 0.000 1.085 50 G CA 1.017 46.122 45.100 0.009 0.000 0.845 50 G HN 2.319 nan 8.290 nan 0.000 0.494 51 I N -0.878 119.699 120.570 0.011 0.000 2.690 51 I HA 0.513 4.683 4.170 0.000 0.000 0.286 51 I C 0.725 176.863 176.117 0.036 0.000 1.313 51 I CA 0.614 61.928 61.300 0.022 0.000 1.070 51 I CB 0.866 38.878 38.000 0.020 0.000 1.323 51 I HN 1.839 nan 8.210 nan 0.000 0.432 52 G N 6.775 115.604 108.800 0.049 0.000 2.564 52 G HA2 -0.325 3.635 3.960 0.000 0.000 0.273 52 G HA3 -0.325 3.635 3.960 0.000 0.000 0.273 52 G C 0.083 175.031 174.900 0.081 0.000 1.242 52 G CA 0.379 45.522 45.100 0.070 0.000 0.951 52 G HN 0.766 nan 8.290 nan 0.000 0.564 53 N N 0.782 119.560 118.700 0.129 0.000 2.843 53 N HA 0.219 4.959 4.740 0.000 0.000 0.284 53 N C -0.127 175.505 175.510 0.203 0.000 1.274 53 N CA 0.118 53.264 53.050 0.159 0.000 1.045 53 N CB 0.185 38.778 38.487 0.177 0.000 1.370 53 N HN 0.437 nan 8.380 nan 0.000 0.525 54 L N 1.638 122.895 121.223 0.057 0.000 2.264 54 L HA 0.463 4.803 4.340 0.000 0.000 0.287 54 L C -2.385 174.454 176.870 -0.053 0.000 1.039 54 L CA -2.026 52.749 54.840 -0.108 0.000 0.829 54 L CB 0.966 42.910 42.059 -0.192 0.000 1.211 54 L HN -0.108 nan 8.230 nan 0.000 0.427 55 P HA 0.045 nan 4.420 nan 0.000 0.258 55 P C -0.367 176.929 177.300 -0.008 0.000 1.187 55 P CA 0.558 63.658 63.100 0.001 0.000 0.767 55 P CB 0.069 31.785 31.700 0.026 0.000 0.770 56 I N 4.500 125.067 120.570 -0.006 0.000 2.352 56 I HA 0.065 4.235 4.170 0.000 0.000 0.303 56 I C 1.159 177.256 176.117 -0.033 0.000 1.194 56 I CA 0.150 61.450 61.300 -0.001 0.000 1.518 56 I CB -0.522 37.477 38.000 -0.001 0.000 1.489 56 I HN 0.172 nan 8.210 nan 0.000 0.702 57 R N 3.323 123.802 120.500 -0.035 0.000 2.410 57 R HA 0.309 4.649 4.340 0.000 0.000 0.288 57 R C -0.324 175.742 176.300 -0.390 0.000 1.051 57 R CA -0.538 55.414 56.100 -0.247 0.000 1.021 57 R CB 0.820 30.928 30.300 -0.320 0.000 1.032 57 R HN 0.366 nan 8.270 nan 0.000 0.481 58 N N 1.206 119.567 118.700 -0.565 0.000 2.399 58 N HA 0.344 5.084 4.740 0.000 0.000 0.295 58 N C -1.607 173.516 175.510 -0.645 0.000 1.048 58 N CA -0.355 52.460 53.050 -0.391 0.000 0.886 58 N CB 0.910 39.310 38.487 -0.146 0.000 1.185 58 N HN 0.288 nan 8.380 nan 0.000 0.487 59 W N 0.983 122.415 121.300 0.221 0.000 2.761 59 W HA 0.562 5.222 4.660 0.000 0.000 0.340 59 W C 0.146 176.827 176.519 0.270 0.000 1.072 59 W CA -0.663 56.793 57.345 0.186 0.000 1.215 59 W CB 1.166 30.703 29.460 0.129 0.000 1.420 59 W HN 0.219 nan 8.180 nan 0.000 0.519 60 N N 0.821 119.775 118.700 0.422 0.000 2.455 60 N HA 0.583 5.323 4.740 0.000 0.000 0.278 60 N C -2.021 173.665 175.510 0.293 0.000 1.291 60 N CA -0.577 52.727 53.050 0.423 0.000 0.780 60 N CB 2.058 40.694 38.487 0.248 0.000 1.520 60 N HN 0.215 nan 8.380 nan 0.000 0.486 61 F N 0.194 120.292 119.950 0.248 0.000 2.565 61 F HA 0.402 4.929 4.527 0.000 0.000 0.313 61 F C 0.095 176.051 175.800 0.259 0.000 1.091 61 F CA -0.781 57.416 58.000 0.329 0.000 0.915 61 F CB 1.739 40.834 39.000 0.158 0.000 1.208 61 F HN 0.242 nan 8.300 nan 0.000 0.453 62 D N 2.946 123.638 120.400 0.487 0.000 3.496 62 D HA 0.093 4.733 4.640 0.000 0.000 0.225 62 D C -1.839 174.403 176.300 -0.096 0.000 1.490 62 D CA 0.144 54.229 54.000 0.141 0.000 1.147 62 D CB 0.002 40.782 40.800 -0.034 0.000 1.335 62 D HN 0.174 nan 8.370 nan 0.000 0.720 63 F N 0.374 120.365 119.950 0.069 0.000 2.495 63 F HA 0.610 5.137 4.527 0.000 0.000 0.327 63 F C 1.389 177.209 175.800 0.032 0.000 1.103 63 F CA -0.680 57.348 58.000 0.046 0.000 0.949 63 F CB 1.704 40.756 39.000 0.086 0.000 1.142 63 F HN 0.012 nan 8.300 nan 0.000 0.457 64 G N 2.367 111.254 108.800 0.144 0.000 2.614 64 G HA2 0.307 4.267 3.960 0.000 0.000 0.239 64 G HA3 0.307 4.267 3.960 0.000 0.000 0.239 64 G C 0.703 175.674 174.900 0.118 0.000 1.240 64 G CA -0.467 44.692 45.100 0.097 0.000 0.842 64 G HN 0.663 nan 8.290 nan 0.000 0.584 65 L N -0.235 121.040 121.223 0.086 0.000 1.922 65 L HA 0.342 4.682 4.340 0.000 0.000 0.224 65 L C 0.792 177.738 176.870 0.127 0.000 1.109 65 L CA 0.603 55.496 54.840 0.088 0.000 1.405 65 L CB -0.476 41.623 42.059 0.066 0.000 1.179 65 L HN 0.335 nan 8.230 nan 0.000 0.700 66 L N -2.795 118.509 121.223 0.136 0.000 2.654 66 L HA 0.428 4.768 4.340 0.000 0.000 0.257 66 L C -0.247 176.741 176.870 0.196 0.000 1.093 66 L CA -0.567 54.388 54.840 0.192 0.000 0.903 66 L CB 1.667 43.878 42.059 0.253 0.000 1.520 66 L HN 0.214 nan 8.230 nan 0.000 0.402 67 G N -0.617 108.361 108.800 0.297 0.000 4.637 67 G HA2 0.247 4.207 3.960 0.000 0.000 0.308 67 G HA3 0.247 4.207 3.960 0.000 0.000 0.308 67 G C 0.512 175.469 174.900 0.095 0.000 1.377 67 G CA 0.076 45.281 45.100 0.174 0.000 1.176 67 G HN 0.635 nan 8.290 nan 0.000 0.601 68 T N -0.165 114.469 114.554 0.133 0.000 2.572 68 T HA 0.186 4.536 4.350 0.000 0.000 0.207 68 T C 0.873 175.581 174.700 0.012 0.000 1.019 68 T CA 0.880 63.056 62.100 0.127 0.000 3.827 68 T CB -1.145 67.808 68.868 0.141 0.000 0.640 68 T HN 0.657 nan 8.240 nan 0.000 0.228 69 T N -1.096 113.398 114.554 -0.099 0.000 2.626 69 T HA 0.598 4.948 4.350 0.000 0.000 0.285 69 T C -0.450 174.096 174.700 -0.257 0.000 1.194 69 T CA -1.129 60.838 62.100 -0.221 0.000 1.112 69 T CB 0.618 69.391 68.868 -0.159 0.000 1.714 69 T HN 0.688 nan 8.240 nan 0.000 0.457 70 L N 0.124 121.213 121.223 -0.224 0.000 0.653 70 L HA -0.159 4.181 4.340 0.000 0.000 0.357 70 L C 0.703 177.496 176.870 -0.129 0.000 1.005 70 L CA -0.048 54.688 54.840 -0.174 0.000 1.221 70 L CB -0.287 41.652 42.059 -0.199 0.000 0.046 70 L HN 0.813 nan 8.230 nan 0.000 0.116 71 L N 2.720 123.896 121.223 -0.078 0.000 2.121 71 L HA 0.165 4.505 4.340 0.000 0.000 0.200 71 L C 0.931 177.820 176.870 0.033 0.000 1.132 71 L CA 1.424 56.258 54.840 -0.009 0.000 0.782 71 L CB -0.075 41.973 42.059 -0.018 0.000 0.940 71 L HN 0.725 nan 8.230 nan 0.000 0.458 72 N N 1.218 119.923 118.700 0.008 0.000 2.508 72 N HA 0.276 5.016 4.740 0.000 0.000 0.253 72 N C -1.003 174.510 175.510 0.005 0.000 1.145 72 N CA -0.019 53.039 53.050 0.014 0.000 0.973 72 N CB -0.176 38.317 38.487 0.010 0.000 1.305 72 N HN 0.197 nan 8.380 nan 0.000 0.506 73 L N 2.059 123.287 121.223 0.008 0.000 3.176 73 L HA -0.201 4.139 4.340 0.000 0.000 0.334 73 L C 0.700 177.596 176.870 0.043 0.000 1.074 73 L CA 0.630 55.480 54.840 0.017 0.000 0.865 73 L CB -0.351 41.759 42.059 0.084 0.000 1.320 73 L HN 0.634 nan 8.230 nan 0.000 0.553 74 D N 3.533 123.958 120.400 0.042 0.000 2.256 74 D HA 0.242 4.882 4.640 0.000 0.000 0.250 74 D C 0.953 177.313 176.300 0.100 0.000 1.093 74 D CA 0.085 54.119 54.000 0.056 0.000 0.882 74 D CB 1.697 42.519 40.800 0.036 0.000 1.185 74 D HN 0.490 nan 8.370 nan 0.000 0.437 75 A N 4.171 127.031 122.820 0.067 0.000 1.923 75 A HA -0.420 3.900 4.320 0.000 0.000 0.222 75 A C 1.972 179.600 177.584 0.073 0.000 1.258 75 A CA 2.641 54.714 52.037 0.059 0.000 0.670 75 A CB -1.389 17.633 19.000 0.036 0.000 0.834 75 A HN 0.820 nan 8.150 nan 0.000 0.470 76 N N -1.929 116.816 118.700 0.074 0.000 2.184 76 N HA -0.248 4.492 4.740 0.000 0.000 0.190 76 N C 1.487 177.064 175.510 0.113 0.000 1.011 76 N CA 2.171 55.266 53.050 0.075 0.000 0.867 76 N CB -0.443 38.086 38.487 0.070 0.000 0.993 76 N HN 0.604 nan 8.380 nan 0.000 0.433 77 Y N 0.228 120.530 120.300 0.004 0.000 2.200 77 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 77 Y C 2.062 177.957 175.900 -0.007 0.000 1.137 77 Y CA 1.232 59.334 58.100 0.003 0.000 1.163 77 Y CB -0.543 37.921 38.460 0.007 0.000 0.988 77 Y HN -0.043 nan 8.280 nan 0.000 0.518 78 V N 0.466 120.385 119.914 0.010 0.000 2.214 78 V HA -0.322 3.798 4.120 0.000 0.000 0.244 78 V C 2.384 178.410 176.094 -0.114 0.000 1.045 78 V CA 2.264 64.512 62.300 -0.087 0.000 0.993 78 V CB -0.881 30.934 31.823 -0.013 0.000 0.633 78 V HN 0.285 nan 8.190 nan 0.000 0.449 79 E N 0.835 121.006 120.200 -0.049 0.000 2.164 79 E HA -0.279 4.071 4.350 0.000 0.000 0.206 79 E C 2.299 178.869 176.600 -0.049 0.000 1.032 79 E CA 2.403 58.781 56.400 -0.037 0.000 0.832 79 E CB -0.812 28.882 29.700 -0.009 0.000 0.742 79 E HN 0.870 nan 8.360 nan 0.000 0.460 80 T N -2.269 112.245 114.554 -0.067 0.000 3.113 80 T HA 0.219 4.569 4.350 0.000 0.000 0.263 80 T C 1.641 176.280 174.700 -0.102 0.000 1.143 80 T CA 0.948 63.012 62.100 -0.061 0.000 1.090 80 T CB 0.205 69.046 68.868 -0.045 0.000 0.922 80 T HN 0.175 nan 8.240 nan 0.000 0.521 81 A N 1.624 124.339 122.820 -0.175 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 -0.133 0.000 1.292 81 A CA 0.089 51.998 52.037 -0.213 0.000 0.700 81 A CB -0.292 18.478 19.000 -0.383 0.000 0.947 81 A HN 0.331 nan 8.150 nan 0.000 0.476 82 R N 0.419 120.852 120.500 -0.112 0.000 2.117 82 R HA -0.172 4.168 4.340 0.000 0.000 0.243 82 R C 2.034 178.331 176.300 -0.005 0.000 1.143 82 R CA 1.549 57.611 56.100 -0.062 0.000 0.968 82 R CB -0.325 29.948 30.300 -0.044 0.000 0.863 82 R HN 0.625 nan 8.270 nan 0.000 0.444 83 N N -0.027 118.681 118.700 0.012 0.000 2.364 83 N HA -0.111 4.629 4.740 0.000 0.000 0.183 83 N C 0.792 176.378 175.510 0.127 0.000 1.022 83 N CA 1.386 54.475 53.050 0.065 0.000 0.883 83 N CB 0.163 38.681 38.487 0.053 0.000 0.965 83 N HN 0.150 nan 8.380 nan 0.000 0.438 84 T N 0.381 114.996 114.554 0.102 0.000 3.051 84 T HA 0.230 4.580 4.350 0.000 0.000 0.255 84 T C 1.954 176.697 174.700 0.071 0.000 1.085 84 T CA -0.013 62.171 62.100 0.140 0.000 1.109 84 T CB 0.448 69.390 68.868 0.123 0.000 0.921 84 T HN 0.182 nan 8.240 nan 0.000 0.488 85 I N 1.217 121.799 120.570 0.020 0.000 2.333 85 I HA -0.060 4.110 4.170 0.000 0.000 0.246 85 I C 1.831 178.045 176.117 0.161 0.000 1.106 85 I CA 0.891 62.200 61.300 0.014 0.000 1.411 85 I CB -0.252 37.708 38.000 -0.066 0.000 1.082 85 I HN 0.060 nan 8.210 nan 0.000 0.420 86 D N 0.220 120.705 120.400 0.142 0.000 2.411 86 D HA -0.207 4.433 4.640 0.000 0.000 0.226 86 D C 1.529 177.979 176.300 0.250 0.000 0.988 86 D CA 1.153 55.250 54.000 0.161 0.000 0.938 86 D CB 0.031 40.909 40.800 0.129 0.000 0.883 86 D HN 0.406 nan 8.370 nan 0.000 0.525 87 Y N -0.737 119.655 120.300 0.154 0.000 2.479 87 Y HA 0.035 4.585 4.550 0.000 0.000 0.283 87 Y C 1.557 177.445 175.900 -0.019 0.000 1.109 87 Y CA 0.380 58.532 58.100 0.087 0.000 1.239 87 Y CB -0.061 38.405 38.460 0.010 0.000 1.108 87 Y HN -0.209 nan 8.280 nan 0.000 0.548 88 F N -1.066 118.839 119.950 -0.075 0.000 2.234 88 F HA -0.085 4.442 4.527 0.000 0.000 0.296 88 F C 2.197 177.978 175.800 -0.032 0.000 1.089 88 F CA 1.032 58.978 58.000 -0.089 0.000 1.343 88 F CB -0.998 37.977 39.000 -0.042 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.213 120.220 119.914 0.157 0.000 2.222 89 V HA -0.337 3.783 4.120 0.000 0.000 0.240 89 V C 2.057 178.144 176.094 -0.011 0.000 1.040 89 V CA 2.243 64.581 62.300 0.063 0.000 0.988 89 V CB -0.930 30.930 31.823 0.063 0.000 0.633 89 V HN 0.177 nan 8.190 nan 0.000 0.452 90 D N -0.927 119.481 120.400 0.014 0.000 2.369 90 D HA -0.229 4.411 4.640 0.000 0.000 0.213 90 D C 1.543 177.747 176.300 -0.160 0.000 0.982 90 D CA 1.137 55.144 54.000 0.012 0.000 0.931 90 D CB -0.117 40.762 40.800 0.132 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.090 119.525 119.950 -0.560 0.000 2.135 91 F HA -0.017 4.510 4.527 0.000 0.000 0.280 91 F C 2.233 177.622 175.800 -0.685 0.000 1.109 91 F CA 0.762 58.103 58.000 -1.098 0.000 1.163 91 F CB -0.828 37.479 39.000 -1.154 0.000 1.062 91 F HN -0.134 nan 8.300 nan 0.000 0.496 92 V N 1.182 120.767 119.914 -0.548 0.000 2.311 92 V HA -0.405 3.715 4.120 0.000 0.000 0.256 92 V C 2.159 178.005 176.094 -0.413 0.000 1.077 92 V CA 2.370 64.373 62.300 -0.495 0.000 1.067 92 V CB -1.090 30.634 31.823 -0.165 0.000 0.659 92 V HN 0.452 nan 8.190 nan 0.000 0.451 93 D N 0.531 120.764 120.400 -0.279 0.000 2.108 93 D HA -0.211 4.429 4.640 0.000 0.000 0.190 93 D C 1.998 178.167 176.300 -0.217 0.000 0.995 93 D CA 1.725 55.622 54.000 -0.172 0.000 0.834 93 D CB -0.414 40.336 40.800 -0.083 0.000 0.967 93 D HN 0.384 nan 8.370 nan 0.000 0.446 94 N N -0.531 118.006 118.700 -0.272 0.000 2.513 94 N HA -0.109 4.631 4.740 0.000 0.000 0.187 94 N C 1.604 176.913 175.510 -0.335 0.000 1.056 94 N CA 0.428 53.348 53.050 -0.217 0.000 0.907 94 N CB 0.325 38.800 38.487 -0.021 0.000 0.954 94 N HN 0.190 nan 8.380 nan 0.000 0.445 95 V N -0.248 119.346 119.914 -0.533 0.000 2.436 95 V HA -0.110 4.010 4.120 0.000 0.000 0.240 95 V C 2.494 178.435 176.094 -0.254 0.000 1.040 95 V CA 0.691 62.701 62.300 -0.483 0.000 1.052 95 V CB -0.556 30.843 31.823 -0.706 0.000 0.707 95 V HN 0.280 nan 8.190 nan 0.000 0.469 96 C N 0.689 119.857 119.300 -0.221 0.000 2.386 96 C HA -0.268 4.192 4.460 0.000 0.000 0.279 96 C C 2.989 177.932 174.990 -0.078 0.000 1.208 96 C CA 1.830 60.777 59.018 -0.118 0.000 1.747 96 C CB -1.049 26.635 27.740 -0.093 0.000 2.046 96 C HN 0.524 nan 8.230 nan 0.000 0.453 97 M N 0.513 120.064 119.600 -0.082 0.000 2.116 97 M HA -0.250 4.230 4.480 0.000 0.000 0.255 97 M C 1.762 178.024 176.300 -0.063 0.000 1.075 97 M CA 2.392 57.659 55.300 -0.055 0.000 1.087 97 M CB -1.111 31.439 32.600 -0.084 0.000 1.340 97 M HN 0.451 nan 8.290 nan 0.000 0.402 98 D N 0.302 120.649 120.400 -0.089 0.000 2.149 98 D HA -0.200 4.440 4.640 0.000 0.000 0.198 98 D C 1.754 178.043 176.300 -0.019 0.000 0.990 98 D CA 1.316 55.280 54.000 -0.060 0.000 0.839 98 D CB 0.060 40.828 40.800 -0.055 0.000 0.948 98 D HN 0.334 nan 8.370 nan 0.000 0.460 99 E N -1.073 119.117 120.200 -0.016 0.000 2.463 99 E HA 0.160 4.510 4.350 0.000 0.000 0.193 99 E C 0.693 177.323 176.600 0.050 0.000 1.041 99 E CA 0.024 56.433 56.400 0.015 0.000 0.879 99 E CB -0.075 29.626 29.700 0.002 0.000 0.997 99 E HN 0.273 nan 8.360 nan 0.000 0.478 100 M N 0.440 120.070 119.600 0.049 0.000 2.723 100 M HA 0.128 4.608 4.480 0.000 0.000 0.270 100 M C 0.274 176.644 176.300 0.116 0.000 1.282 100 M CA -0.090 55.263 55.300 0.089 0.000 0.995 100 M CB 0.724 33.365 32.600 0.068 0.000 1.430 100 M HN 0.187 nan 8.290 nan 0.000 0.477 101 V N -4.268 115.715 119.914 0.116 0.000 3.079 101 V HA 0.267 4.387 4.120 0.000 0.000 0.232 101 V C 0.562 176.736 176.094 0.134 0.000 1.594 101 V CA -0.511 61.869 62.300 0.134 0.000 1.153 101 V CB -0.039 31.843 31.823 0.099 0.000 1.049 101 V HN 0.265 nan 8.190 nan 0.000 0.448 102 R N 2.856 123.412 120.500 0.093 0.000 2.484 102 R HA 0.425 4.765 4.340 0.000 0.000 0.293 102 R C -0.421 175.918 176.300 0.065 0.000 1.023 102 R CA 0.450 56.590 56.100 0.068 0.000 1.037 102 R CB 0.268 30.595 30.300 0.044 0.000 0.951 102 R HN 0.677 nan 8.270 nan 0.000 0.418 103 E N 1.075 121.291 120.200 0.028 0.000 2.212 103 E HA 0.373 4.723 4.350 0.000 0.000 0.268 103 E C -0.950 175.622 176.600 -0.047 0.000 0.902 103 E CA -0.788 55.587 56.400 -0.042 0.000 0.779 103 E CB 2.288 31.921 29.700 -0.111 0.000 1.172 103 E HN 0.306 nan 8.360 nan 0.000 0.409 104 S N 1.288 116.948 115.700 -0.066 0.000 2.575 104 S HA 0.121 4.591 4.470 0.000 0.000 0.278 104 S C -0.017 174.544 174.600 -0.066 0.000 1.139 104 S CA -0.512 57.659 58.200 -0.047 0.000 0.954 104 S CB 1.429 64.617 63.200 -0.019 0.000 1.054 104 S HN 0.481 nan 8.310 nan 0.000 0.483 105 Q N 3.490 123.256 119.800 -0.057 0.000 1.755 105 Q HA -0.021 4.319 4.340 0.000 0.000 0.320 105 Q C 2.211 178.184 176.000 -0.045 0.000 0.959 105 Q CA 1.086 56.854 55.803 -0.059 0.000 0.889 105 Q CB -0.549 28.161 28.738 -0.047 0.000 0.920 105 Q HN 0.854 nan 8.270 nan 0.000 0.421 106 R N 1.222 121.703 120.500 -0.033 0.000 2.293 106 R HA -0.246 4.094 4.340 0.000 0.000 0.245 106 R C 0.841 177.126 176.300 -0.025 0.000 1.105 106 R CA 2.222 58.306 56.100 -0.026 0.000 0.916 106 R CB -1.583 28.705 30.300 -0.018 0.000 0.963 106 R HN 0.502 nan 8.270 nan 0.000 0.429 107 N N 0.476 119.165 118.700 -0.019 0.000 2.690 107 N HA 0.291 5.031 4.740 0.000 0.000 0.255 107 N C 0.131 175.638 175.510 -0.006 0.000 1.195 107 N CA 0.177 53.221 53.050 -0.011 0.000 0.790 107 N CB 1.595 40.081 38.487 -0.002 0.000 1.216 107 N HN 0.300 nan 8.380 nan 0.000 0.528 108 G N 1.399 110.190 108.800 -0.015 0.000 2.796 108 G HA2 -0.038 3.922 3.960 0.000 0.000 0.210 108 G HA3 -0.038 3.922 3.960 0.000 0.000 0.210 108 G C 1.141 176.058 174.900 0.029 0.000 1.146 108 G CA 0.260 45.353 45.100 -0.011 0.000 0.779 108 G HN 0.592 nan 8.290 nan 0.000 0.535 109 I N 1.493 122.085 120.570 0.036 0.000 2.423 109 I HA 0.201 4.371 4.170 0.000 0.000 0.254 109 I C 1.539 177.754 176.117 0.163 0.000 1.151 109 I CA 0.357 61.707 61.300 0.083 0.000 1.421 109 I CB -0.238 37.779 38.000 0.028 0.000 1.079 109 I HN 0.124 nan 8.210 nan 0.000 0.431 110 A N 0.656 123.548 122.820 0.121 0.000 2.246 110 A HA 0.634 4.954 4.320 0.000 0.000 0.291 110 A C -2.322 175.328 177.584 0.109 0.000 1.103 110 A CA -1.230 50.890 52.037 0.138 0.000 0.844 110 A CB -0.819 18.235 19.000 0.090 0.000 1.136 110 A HN 0.220 nan 8.150 nan 0.000 0.500 111 P HA 0.151 nan 4.420 nan 0.000 0.269 111 P C -0.050 177.268 177.300 0.030 0.000 1.209 111 P CA 0.092 63.219 63.100 0.044 0.000 0.776 111 P CB 0.642 32.353 31.700 0.017 0.000 0.876 112 Q N 0.237 120.051 119.800 0.023 0.000 2.620 112 Q HA 0.073 4.413 4.340 0.000 0.000 0.232 112 Q C 0.608 176.611 176.000 0.004 0.000 0.836 112 Q CA 0.466 56.279 55.803 0.016 0.000 0.938 112 Q CB -0.818 27.934 28.738 0.025 0.000 1.242 112 Q HN 0.608 nan 8.270 nan 0.000 0.624 113 S N 2.137 117.840 115.700 0.005 0.000 2.558 113 S HA -0.032 4.438 4.470 0.000 0.000 0.287 113 S C 0.498 175.089 174.600 -0.014 0.000 1.321 113 S CA -0.021 58.179 58.200 -0.000 0.000 1.048 113 S CB 0.542 63.743 63.200 0.002 0.000 0.844 113 S HN 0.054 nan 8.310 nan 0.000 0.512 114 D N 1.880 122.271 120.400 -0.016 0.000 2.350 114 D HA 0.001 4.641 4.640 0.000 0.000 0.216 114 D C 1.627 177.885 176.300 -0.069 0.000 0.968 114 D CA 0.907 54.880 54.000 -0.046 0.000 0.894 114 D CB -0.207 40.570 40.800 -0.037 0.000 0.909 114 D HN 0.569 nan 8.370 nan 0.000 0.520 115 S N 0.128 115.827 115.700 -0.002 0.000 2.371 115 S HA -0.017 4.453 4.470 0.000 0.000 0.219 115 S C 1.727 176.382 174.600 0.092 0.000 1.040 115 S CA 0.013 58.268 58.200 0.092 0.000 0.958 115 S CB 0.060 63.339 63.200 0.132 0.000 0.860 115 S HN 0.139 nan 8.310 nan 0.000 0.487 116 L N 2.402 123.639 121.223 0.023 0.000 2.095 116 L HA 0.167 4.507 4.340 0.000 0.000 0.204 116 L C 2.132 178.968 176.870 -0.056 0.000 1.080 116 L CA 1.447 56.281 54.840 -0.009 0.000 0.759 116 L CB -0.499 41.548 42.059 -0.021 0.000 0.914 116 L HN 0.073 nan 8.230 nan 0.000 0.439 117 R N -0.210 120.257 120.500 -0.056 0.000 2.185 117 R HA -0.238 4.102 4.340 0.000 0.000 0.247 117 R C 2.089 178.316 176.300 -0.122 0.000 1.159 117 R CA 1.580 57.639 56.100 -0.069 0.000 0.988 117 R CB -0.395 29.873 30.300 -0.054 0.000 0.871 117 R HN 0.398 nan 8.270 nan 0.000 0.458 118 K N 0.720 121.016 120.400 -0.173 0.000 2.361 118 K HA 0.059 4.379 4.320 0.000 0.000 0.196 118 K C 1.921 178.214 176.600 -0.511 0.000 1.039 118 K CA 0.163 56.276 56.287 -0.290 0.000 1.001 118 K CB 0.275 32.559 32.500 -0.359 0.000 0.795 118 K HN 0.091 nan 8.250 nan 0.000 0.495 119 L N 0.402 121.410 121.223 -0.358 0.000 2.131 119 L HA -0.080 4.260 4.340 0.000 0.000 0.206 119 L C 2.228 178.909 176.870 -0.314 0.000 1.087 119 L CA 1.068 55.643 54.840 -0.442 0.000 0.767 119 L CB -0.471 41.512 42.059 -0.127 0.000 0.917 119 L HN 0.176 nan 8.230 nan 0.000 0.441 120 S N 0.287 115.883 115.700 -0.172 0.000 2.537 120 S HA -0.025 4.445 4.470 0.000 0.000 0.240 120 S C 1.334 175.894 174.600 -0.067 0.000 0.981 120 S CA 0.188 58.342 58.200 -0.076 0.000 0.948 120 S CB -1.252 61.926 63.200 -0.037 0.000 0.759 120 S HN 0.343 nan 8.310 nan 0.000 0.531 121 G N 1.105 109.807 108.800 -0.165 0.000 2.670 121 G HA2 0.265 4.225 3.960 0.000 0.000 0.233 121 G HA3 0.265 4.225 3.960 0.000 0.000 0.233 121 G C 0.560 175.508 174.900 0.081 0.000 1.251 121 G CA -0.100 44.959 45.100 -0.068 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.660 121.956 121.223 0.120 0.000 2.072 122 L HA 0.043 4.383 4.340 0.000 0.000 0.205 122 L C 2.892 179.878 176.870 0.192 0.000 1.079 122 L CA 2.101 57.022 54.840 0.135 0.000 0.752 122 L CB -0.403 41.710 42.059 0.091 0.000 0.906 122 L HN 0.771 nan 8.230 nan 0.000 0.436 123 K N -1.789 118.756 120.400 0.241 0.000 2.520 123 K HA -0.171 4.149 4.320 0.000 0.000 0.197 123 K C 1.301 177.970 176.600 0.114 0.000 1.043 123 K CA 1.455 57.842 56.287 0.167 0.000 0.944 123 K CB -0.494 32.082 32.500 0.128 0.000 0.770 123 K HN 0.259 nan 8.250 nan 0.000 0.480 124 F N 1.268 121.228 119.950 0.016 0.000 2.622 124 F HA 0.218 4.745 4.527 0.000 0.000 0.288 124 F C 1.985 177.792 175.800 0.013 0.000 1.120 124 F CA -0.134 57.873 58.000 0.011 0.000 1.423 124 F CB -0.025 38.990 39.000 0.025 0.000 1.127 124 F HN -0.173 nan 8.300 nan 0.000 0.588 125 K N 1.130 121.657 120.400 0.212 0.000 2.444 125 K HA -0.136 4.184 4.320 0.000 0.000 0.200 125 K C 1.132 177.786 176.600 0.090 0.000 1.045 125 K CA 0.749 57.116 56.287 0.134 0.000 0.934 125 K CB -0.234 32.331 32.500 0.109 0.000 0.756 125 K HN 0.102 nan 8.250 nan 0.000 0.477 126 R N 0.095 120.629 120.500 0.056 0.000 2.808 126 R HA -0.003 4.337 4.340 0.000 0.000 0.215 126 R C 0.646 176.950 176.300 0.006 0.000 1.569 126 R CA 0.437 56.547 56.100 0.016 0.000 1.396 126 R CB -0.249 30.035 30.300 -0.026 0.000 1.048 126 R HN 0.335 nan 8.270 nan 0.000 0.501 127 I N -2.481 118.114 120.570 0.042 0.000 4.399 127 I HA -0.003 4.167 4.170 0.000 0.000 0.301 127 I C 0.329 176.504 176.117 0.096 0.000 1.198 127 I CA -0.621 60.698 61.300 0.032 0.000 1.315 127 I CB -0.087 37.931 38.000 0.029 0.000 1.452 127 I HN 0.009 nan 8.210 nan 0.000 0.457 128 N N 3.030 121.817 118.700 0.146 0.000 1.990 128 N HA -0.088 4.652 4.740 0.000 0.000 0.291 128 N C -0.835 174.877 175.510 0.337 0.000 1.249 128 N CA 1.053 54.237 53.050 0.223 0.000 0.808 128 N CB 0.030 38.624 38.487 0.178 0.000 1.040 128 N HN 0.271 nan 8.380 nan 0.000 0.484 129 F N 1.286 121.314 119.950 0.129 0.000 2.765 129 F HA 0.237 4.764 4.527 0.000 0.000 0.313 129 F C -1.141 174.758 175.800 0.165 0.000 1.136 129 F CA -1.206 56.862 58.000 0.113 0.000 0.952 129 F CB 0.539 39.576 39.000 0.062 0.000 1.268 129 F HN 0.485 nan 8.300 nan 0.000 0.441 130 D N 3.135 123.186 120.400 -0.582 0.000 2.904 130 D HA -0.257 4.383 4.640 0.000 0.000 0.231 130 D C -0.580 175.723 176.300 0.005 0.000 1.185 130 D CA 1.080 54.769 54.000 -0.520 0.000 0.783 130 D CB -0.780 39.395 40.800 -1.042 0.000 0.961 130 D HN 0.792 nan 8.370 nan 0.000 0.409 131 N N 0.301 119.037 118.700 0.060 0.000 3.259 131 N HA 0.068 4.808 4.740 0.000 0.000 0.308 131 N C 0.938 176.422 175.510 -0.044 0.000 1.334 131 N CA 0.220 53.273 53.050 0.004 0.000 1.202 131 N CB 0.328 38.764 38.487 -0.086 0.000 1.485 131 N HN 0.237 nan 8.380 nan 0.000 0.549 132 S N -1.508 114.209 115.700 0.028 0.000 2.556 132 S HA 0.007 4.477 4.470 0.000 0.000 0.216 132 S C 0.863 175.488 174.600 0.042 0.000 0.970 132 S CA -0.558 57.649 58.200 0.011 0.000 0.912 132 S CB 0.458 63.660 63.200 0.003 0.000 0.790 132 S HN 0.137 nan 8.310 nan 0.000 0.504 133 S N 2.230 117.983 115.700 0.088 0.000 2.503 133 S HA 0.149 4.619 4.470 0.000 0.000 0.317 133 S C 1.151 175.810 174.600 0.097 0.000 1.162 133 S CA -0.358 57.921 58.200 0.132 0.000 1.124 133 S CB -0.161 63.211 63.200 0.286 0.000 1.207 133 S HN 0.575 nan 8.310 nan 0.000 0.538 134 E N 3.516 123.787 120.200 0.118 0.000 2.435 134 E HA -0.334 4.016 4.350 0.000 0.000 0.242 134 E C 0.500 177.159 176.600 0.098 0.000 1.125 134 E CA 2.406 58.871 56.400 0.109 0.000 1.067 134 E CB -0.252 29.557 29.700 0.182 0.000 0.903 134 E HN 0.934 nan 8.360 nan 0.000 0.466 135 Y N -0.685 119.667 120.300 0.085 0.000 2.220 135 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 135 Y C 2.128 178.101 175.900 0.122 0.000 1.129 135 Y CA 1.135 59.347 58.100 0.186 0.000 1.161 135 Y CB -0.325 38.257 38.460 0.203 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.422 121.033 120.570 0.068 0.000 2.252 136 I HA -0.211 3.959 4.170 0.000 0.000 0.245 136 I C 2.286 178.378 176.117 -0.041 0.000 1.102 136 I CA 1.541 62.784 61.300 -0.095 0.000 1.385 136 I CB -0.740 36.839 38.000 -0.701 0.000 1.064 136 I HN 0.297 nan 8.210 nan 0.000 0.414 137 E N 0.323 120.464 120.200 -0.098 0.000 2.136 137 E HA -0.306 4.044 4.350 0.000 0.000 0.202 137 E C 1.708 178.253 176.600 -0.093 0.000 1.019 137 E CA 1.792 58.140 56.400 -0.088 0.000 0.819 137 E CB -0.171 29.476 29.700 -0.089 0.000 0.739 137 E HN 0.600 nan 8.360 nan 0.000 0.458 138 N N -0.235 118.384 118.700 -0.135 0.000 2.376 138 N HA -0.105 4.635 4.740 0.000 0.000 0.177 138 N C 1.458 176.924 175.510 -0.073 0.000 1.024 138 N CA 0.636 53.537 53.050 -0.248 0.000 0.893 138 N CB -0.316 37.753 38.487 -0.697 0.000 0.980 138 N HN 0.420 nan 8.380 nan 0.000 0.439 139 W N 3.181 124.447 121.300 -0.057 0.000 2.353 139 W HA -0.107 4.553 4.660 0.000 0.000 0.319 139 W C 1.588 178.095 176.519 -0.020 0.000 1.207 139 W CA 1.119 58.471 57.345 0.011 0.000 1.291 139 W CB -0.733 28.752 29.460 0.041 0.000 1.159 139 W HN 0.020 nan 8.180 nan 0.000 0.478 140 N N 1.010 119.892 118.700 0.302 0.000 2.011 140 N HA -0.244 4.496 4.740 0.000 0.000 0.199 140 N C 1.983 177.483 175.510 -0.016 0.000 1.047 140 N CA 2.618 55.780 53.050 0.187 0.000 0.863 140 N CB -1.169 37.398 38.487 0.134 0.000 1.056 140 N HN 0.242 nan 8.380 nan 0.000 0.427 141 L N 1.213 122.406 121.223 -0.051 0.000 2.270 141 L HA -0.210 4.130 4.340 0.000 0.000 0.217 141 L C 2.552 179.345 176.870 -0.128 0.000 1.107 141 L CA 1.134 55.922 54.840 -0.088 0.000 0.772 141 L CB -0.409 41.584 42.059 -0.109 0.000 0.902 141 L HN 0.327 nan 8.230 nan 0.000 0.439 142 Q N 0.201 119.884 119.800 -0.196 0.000 2.212 142 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 142 Q C 1.647 177.498 176.000 -0.248 0.000 0.950 142 Q CA 0.901 56.558 55.803 -0.243 0.000 0.863 142 Q CB 0.064 28.603 28.738 -0.332 0.000 0.944 142 Q HN 0.548 nan 8.270 nan 0.000 0.465 143 N N 0.768 119.310 118.700 -0.263 0.000 2.571 143 N HA -0.036 4.704 4.740 0.000 0.000 0.189 143 N C 0.187 175.651 175.510 -0.076 0.000 1.154 143 N CA 0.410 53.363 53.050 -0.162 0.000 0.907 143 N CB 0.183 38.633 38.487 -0.062 0.000 0.977 143 N HN 0.167 nan 8.380 nan 0.000 0.449 144 R N 0.924 121.378 120.500 -0.077 0.000 2.935 144 R HA 0.151 4.491 4.340 0.000 0.000 0.354 144 R C 0.320 176.585 176.300 -0.058 0.000 1.206 144 R CA -0.192 55.879 56.100 -0.048 0.000 1.082 144 R CB 0.218 30.498 30.300 -0.034 0.000 1.431 144 R HN 0.204 nan 8.270 nan 0.000 0.582 145 R N -1.459 118.999 120.500 -0.070 0.000 4.012 145 R HA -0.318 4.022 4.340 0.000 0.000 0.355 145 R C -0.489 175.771 176.300 -0.066 0.000 1.225 145 R CA 1.451 57.511 56.100 -0.066 0.000 1.149 145 R CB -1.601 28.670 30.300 -0.048 0.000 1.603 145 R HN 0.357 nan 8.270 nan 0.000 0.574 146 Q N 0.964 120.720 119.800 -0.072 0.000 2.205 146 Q HA 0.361 4.701 4.340 0.000 0.000 0.249 146 Q C -0.278 175.673 176.000 -0.082 0.000 0.948 146 Q CA -1.001 54.761 55.803 -0.069 0.000 0.895 146 Q CB 1.502 30.204 28.738 -0.061 0.000 1.249 146 Q HN 0.233 nan 8.270 nan 0.000 0.458 147 R N 0.714 121.171 120.500 -0.072 0.000 2.582 147 R HA 0.303 4.643 4.340 0.000 0.000 0.271 147 R C -1.039 175.204 176.300 -0.094 0.000 1.078 147 R CA 0.558 56.613 56.100 -0.075 0.000 1.127 147 R CB 0.803 31.069 30.300 -0.057 0.000 1.038 147 R HN 0.713 nan 8.270 nan 0.000 0.500 148 T N 0.713 115.203 114.554 -0.107 0.000 3.177 148 T HA 0.235 4.585 4.350 0.000 0.000 0.398 148 T C -0.886 173.692 174.700 -0.205 0.000 1.697 148 T CA -0.068 61.946 62.100 -0.143 0.000 1.019 148 T CB -0.272 68.492 68.868 -0.173 0.000 1.762 148 T HN 0.909 nan 8.240 nan 0.000 0.486 149 G N 1.721 110.411 108.800 -0.183 0.000 3.217 149 G HA2 0.863 4.823 3.960 0.000 0.000 0.213 149 G HA3 0.863 4.823 3.960 0.000 0.000 0.213 149 G C -1.506 173.219 174.900 -0.291 0.000 1.294 149 G CA -0.747 44.263 45.100 -0.150 0.000 0.987 149 G HN 0.587 nan 8.290 nan 0.000 0.584 150 F N -0.927 119.137 119.950 0.189 0.000 2.579 150 F HA 0.579 5.106 4.527 0.000 0.000 0.324 150 F C 0.347 176.340 175.800 0.322 0.000 1.058 150 F CA -1.123 56.969 58.000 0.154 0.000 0.944 150 F CB 1.693 40.682 39.000 -0.018 0.000 1.245 150 F HN 0.134 nan 8.300 nan 0.000 0.477 151 T N 2.726 117.461 114.554 0.303 0.000 2.743 151 T HA 0.491 4.841 4.350 0.000 0.000 0.293 151 T C -0.557 174.263 174.700 0.200 0.000 0.945 151 T CA -0.011 62.251 62.100 0.270 0.000 1.030 151 T CB -0.100 68.850 68.868 0.137 0.000 0.912 151 T HN 0.186 nan 8.240 nan 0.000 0.483 152 F N 1.074 121.067 119.950 0.071 0.000 2.561 152 F HA 0.620 5.147 4.527 0.000 0.000 0.384 152 F C 0.581 176.389 175.800 0.013 0.000 1.131 152 F CA -1.228 56.806 58.000 0.057 0.000 1.133 152 F CB 1.020 40.038 39.000 0.030 0.000 1.506 152 F HN 0.542 nan 8.300 nan 0.000 0.499 153 H N -0.589 118.630 119.070 0.248 0.000 3.154 153 H HA 0.217 4.773 4.556 0.000 0.000 0.330 153 H C -0.709 174.674 175.328 0.093 0.000 1.033 153 H CA -1.002 55.124 56.048 0.129 0.000 1.393 153 H CB 1.023 30.825 29.762 0.068 0.000 1.951 153 H HN 0.523 nan 8.280 nan 0.000 0.466 154 K N 2.792 123.321 120.400 0.215 0.000 3.156 154 K HA -0.125 4.195 4.320 0.000 0.000 0.266 154 K C -2.438 174.248 176.600 0.142 0.000 0.966 154 K CA 0.384 56.804 56.287 0.222 0.000 0.719 154 K CB -0.558 32.115 32.500 0.289 0.000 1.333 154 K HN 0.434 nan 8.250 nan 0.000 0.468 155 P HA -0.147 nan 4.420 nan 0.000 0.272 155 P C -0.584 176.736 177.300 0.033 0.000 1.225 155 P CA 0.373 63.523 63.100 0.083 0.000 0.800 155 P CB 0.428 32.131 31.700 0.005 0.000 0.894 156 N N 0.867 119.586 118.700 0.031 0.000 2.904 156 N HA 0.151 4.891 4.740 0.000 0.000 0.257 156 N C 0.256 175.914 175.510 0.247 0.000 1.363 156 N CA -0.333 52.774 53.050 0.096 0.000 0.856 156 N CB -0.490 37.944 38.487 -0.089 0.000 1.166 156 N HN 0.200 nan 8.380 nan 0.000 0.499 157 I N 0.992 121.531 120.570 -0.050 0.000 3.265 157 I HA 0.356 4.526 4.170 0.000 0.000 0.282 157 I C -0.352 175.689 176.117 -0.126 0.000 1.207 157 I CA 0.448 61.648 61.300 -0.167 0.000 1.449 157 I CB 0.141 37.880 38.000 -0.437 0.000 1.121 157 I HN 0.137 nan 8.210 nan 0.000 0.442 158 F N 4.208 124.282 119.950 0.207 0.000 2.391 158 F HA 0.412 4.939 4.527 0.000 0.000 0.359 158 F C -1.898 174.010 175.800 0.180 0.000 1.122 158 F CA -2.561 55.540 58.000 0.169 0.000 1.120 158 F CB 0.245 39.349 39.000 0.173 0.000 1.142 158 F HN -0.059 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.733 176.743 177.300 0.294 0.000 1.218 159 P CA -0.106 63.122 63.100 0.213 0.000 0.780 159 P CB 0.536 32.297 31.700 0.102 0.000 0.901 160 Y N 2.004 122.422 120.300 0.196 0.000 2.717 160 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 160 Y C 0.353 176.371 175.900 0.196 0.000 1.217 160 Y CA 1.192 59.413 58.100 0.202 0.000 1.506 160 Y CB 0.294 38.853 38.460 0.165 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.109 120.584 115.700 -0.375 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.587 172.841 174.600 -0.287 0.000 1.176 161 S CA -0.179 57.935 58.200 -0.144 0.000 1.014 161 S CB 0.255 63.571 63.200 0.193 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.353 125.961 122.820 -0.353 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.116 177.239 177.584 -0.382 0.000 1.160 162 A CA -0.435 51.398 52.037 -0.340 0.000 0.747 162 A CB 1.348 20.232 19.000 -0.193 0.000 1.170 162 A HN 0.960 nan 8.150 nan 0.000 0.458 163 S N 1.059 116.201 115.700 -0.931 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.545 172.260 174.600 -1.325 0.000 1.209 163 S CA -0.260 57.398 58.200 -0.903 0.000 0.884 163 S CB 0.927 63.763 63.200 -0.608 0.000 1.244 163 S HN 1.649 nan 8.310 nan 0.000 0.540 164 F N -0.621 118.789 119.950 -0.900 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -1.000 174.773 175.800 -0.044 0.000 1.126 164 F CA -0.635 57.063 58.000 -0.504 0.000 0.950 164 F CB 1.587 40.522 39.000 -0.110 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.874 117.666 114.554 0.396 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.015 173.832 174.700 0.245 0.000 0.985 165 T CA -0.460 61.803 62.100 0.272 0.000 1.008 165 T CB 1.188 70.226 68.868 0.285 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.061 125.408 121.223 0.207 0.000 2.268 166 L HA 0.374 4.714 4.340 0.000 0.000 0.289 166 L C 1.195 178.046 176.870 -0.032 0.000 1.064 166 L CA -0.657 54.213 54.840 0.049 0.000 0.824 166 L CB 0.495 42.546 42.059 -0.013 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.607 121.261 118.700 -0.077 0.000 2.416 167 N HA -0.016 4.724 4.740 0.000 0.000 0.177 167 N C 0.521 175.972 175.510 -0.099 0.000 1.036 167 N CA 0.671 53.672 53.050 -0.082 0.000 0.901 167 N CB 0.474 38.904 38.487 -0.094 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.028 121.454 120.500 -0.123 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.398 174.791 176.300 -0.186 0.000 1.046 168 R CA -0.179 55.844 56.100 -0.129 0.000 0.914 168 R CB 1.273 31.509 30.300 -0.108 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.080 118.658 115.700 -0.203 0.000 2.625 169 S HA 0.561 5.032 4.470 0.000 0.000 0.271 169 S C -1.545 172.880 174.600 -0.292 0.000 1.161 169 S CA -0.889 57.120 58.200 -0.319 0.000 0.820 169 S CB 2.401 65.374 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.954 118.604 119.800 -0.403 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.728 176.000 -0.388 0.000 1.007 170 Q CA -1.745 53.889 55.803 -0.283 0.000 0.801 170 Q CB 0.212 28.854 28.738 -0.160 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 1.131 178.477 177.300 0.076 0.000 1.158 171 P CA 3.346 66.413 63.100 -0.056 0.000 0.887 171 P CB -0.051 31.649 31.700 -0.001 0.000 0.792 172 A N -1.784 121.061 122.820 0.040 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.346 178.068 177.584 0.230 0.000 1.154 172 A CA 0.958 53.074 52.037 0.132 0.000 0.679 172 A CB -1.500 17.548 19.000 0.080 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.523 118.543 119.070 -0.007 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.167 175.523 175.328 0.047 0.000 1.176 173 H CA 0.942 56.948 56.048 -0.070 0.000 1.142 173 H CB -1.172 28.573 29.762 -0.027 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.179 119.299 120.400 0.130 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.331 176.827 176.300 0.327 0.000 1.114 174 D CA 0.063 54.222 54.000 0.264 0.000 0.837 174 D CB 0.462 41.381 40.800 0.198 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 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.479 173.908 175.510 -0.205 0.000 1.466 175 N CA -0.298 52.843 53.050 0.151 0.000 0.751 175 N CB 0.175 38.842 38.487 0.299 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.420 121.181 121.223 -0.769 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.128 176.839 176.870 -0.265 0.000 1.059 176 L CA -0.672 53.790 54.840 -0.631 0.000 0.801 176 L CB 1.410 42.923 42.059 -0.910 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.031 120.542 119.600 -0.150 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.894 175.208 176.300 -0.329 0.000 1.119 177 M CA -0.084 55.138 55.300 -0.130 0.000 0.953 177 M CB 1.757 34.314 32.600 -0.072 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.268 110.610 108.800 -0.762 0.000 2.360 178 G HA2 0.486 4.446 3.960 0.000 0.000 0.276 178 G HA3 0.486 4.446 3.960 0.000 0.000 0.276 178 G C -1.447 172.855 174.900 -0.996 0.000 1.256 178 G CA 0.126 44.837 45.100 -0.648 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -2.002 112.316 114.554 -0.392 0.000 2.896 179 T HA 0.753 5.103 4.350 0.000 0.000 0.297 179 T C -0.247 174.579 174.700 0.210 0.000 1.108 179 T CA -0.370 61.652 62.100 -0.129 0.000 1.004 179 T CB 1.859 70.787 68.868 0.101 0.000 1.159 179 T HN 1.526 nan 8.240 nan 0.000 0.499 180 M N 0.618 120.250 119.600 0.054 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.951 174.017 176.300 -0.554 0.000 1.192 180 M CA -0.857 54.232 55.300 -0.352 0.000 0.886 180 M CB 2.243 34.483 32.600 -0.600 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.953 122.948 121.300 -0.508 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.822 173.775 176.519 0.130 0.000 1.233 181 W CA -1.139 56.062 57.345 -0.240 0.000 1.176 181 W CB 1.002 30.244 29.460 -0.364 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.377 124.887 121.223 0.478 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.886 175.135 176.870 0.252 0.000 0.971 182 L CA -0.641 54.364 54.840 0.275 0.000 0.857 182 L CB 1.300 43.486 42.059 0.212 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.876 123.705 118.700 0.214 0.000 2.424 183 N HA 0.862 5.602 4.740 0.000 0.000 0.271 183 N C -1.018 174.604 175.510 0.186 0.000 0.985 183 N CA -0.257 52.864 53.050 0.118 0.000 0.921 183 N CB 2.102 40.598 38.487 0.015 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.613 123.629 122.820 0.326 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.529 177.584 0.429 0.000 1.054 184 A CA -0.030 52.243 52.037 0.393 0.000 0.756 184 A CB 0.621 19.847 19.000 0.377 0.000 1.293 184 A HN 0.824 nan 8.150 nan 0.000 0.395 185 G N 1.880 110.924 108.800 0.405 0.000 2.601 185 G HA2 -0.185 3.775 3.960 0.000 0.000 0.306 185 G HA3 -0.185 3.775 3.960 0.000 0.000 0.306 185 G C 1.272 176.294 174.900 0.203 0.000 1.172 185 G CA 1.324 46.593 45.100 0.283 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.365 116.192 115.700 0.212 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.304 175.147 174.600 0.406 0.000 0.994 186 S CA 1.032 59.333 58.200 0.168 0.000 0.956 186 S CB 0.872 64.144 63.200 0.120 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.649 121.140 120.200 0.485 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.533 175.252 176.600 0.308 0.000 0.892 187 E CA -0.928 55.699 56.400 0.378 0.000 0.775 187 E CB 1.504 31.349 29.700 0.241 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.753 123.433 120.570 0.184 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.737 175.443 176.117 0.104 0.000 1.056 188 I CA -0.596 60.751 61.300 0.078 0.000 1.057 188 I CB 2.102 40.090 38.000 -0.020 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.694 124.576 119.800 0.136 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.596 174.541 176.000 0.229 0.000 1.048 189 Q CA -0.644 55.245 55.803 0.144 0.000 0.792 189 Q CB 3.718 32.519 28.738 0.105 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.108 121.077 119.914 0.091 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.789 174.294 176.094 -0.019 0.000 1.099 190 V CA -0.342 61.950 62.300 -0.015 0.000 0.920 190 V CB 1.913 33.553 31.823 -0.305 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.131 126.961 122.820 0.017 0.000 2.386 191 A HA 0.964 5.284 4.320 0.000 0.000 0.311 191 A C -0.072 177.504 177.584 -0.012 0.000 1.068 191 A CA -0.147 51.922 52.037 0.054 0.000 0.743 191 A CB 1.880 20.997 19.000 0.194 0.000 1.258 191 A HN 1.659 nan 8.150 nan 0.000 0.429 192 G N 0.701 109.393 108.800 -0.180 0.000 2.416 192 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 192 G C -0.731 173.705 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.839 45.100 -1.301 0.000 0.922 192 G HN 1.001 nan 8.290 nan 0.000 0.467 193 F N 0.547 120.277 119.950 -0.366 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.036 174.972 175.800 0.346 0.000 1.076 193 F CA -1.812 56.273 58.000 0.143 0.000 0.921 193 F CB 2.779 41.965 39.000 0.311 0.000 1.209 193 F HN 0.313 nan 8.300 nan 0.000 0.462 194 D N 1.968 122.699 120.400 0.551 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.124 176.422 176.300 0.410 0.000 1.336 194 D CA -0.507 53.723 54.000 0.383 0.000 0.976 194 D CB 0.439 41.377 40.800 0.231 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.504 121.903 120.300 0.165 0.000 2.256 195 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 195 Y C 2.459 178.221 175.900 -0.229 0.000 1.155 195 Y CA 1.080 59.257 58.100 0.127 0.000 1.203 195 Y CB 0.252 38.788 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.149 114.396 115.700 -0.258 0.000 2.603 196 S HA -0.097 4.373 4.470 0.000 0.000 0.220 196 S C 1.098 175.428 174.600 -0.450 0.000 0.967 196 S CA 0.194 57.900 58.200 -0.823 0.000 0.920 196 S CB -0.625 62.365 63.200 -0.350 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.006 120.164 119.300 -0.235 0.000 4.235 197 C HA -0.133 4.327 4.460 0.000 0.000 0.301 197 C C 1.396 176.259 174.990 -0.213 0.000 1.409 197 C CA 0.157 59.008 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.379 27.740 -0.595 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.831 121.907 122.820 -0.137 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.738 177.584 -0.085 0.000 1.484 198 A CA 1.434 53.408 52.037 -0.106 0.000 0.813 198 A CB -1.794 17.144 19.000 -0.102 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.133 120.653 120.570 -0.082 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.392 177.512 176.117 0.004 0.000 1.111 199 I CA 2.506 63.792 61.300 -0.022 0.000 1.382 199 I CB -0.218 37.797 38.000 0.025 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.521 119.223 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.032 175.529 175.510 -0.021 0.000 1.151 200 N CA 0.395 53.448 53.050 0.006 0.000 0.867 200 N CB 0.358 38.861 38.487 0.027 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.093 124.888 122.820 -0.042 0.000 2.316 201 A HA 0.454 4.774 4.320 0.000 0.000 0.284 201 A C -2.161 175.389 177.584 -0.057 0.000 1.115 201 A CA -1.259 50.740 52.037 -0.063 0.000 0.812 201 A CB 0.171 19.115 19.000 -0.093 0.000 1.064 201 A HN -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.177 nan 4.420 nan 0.000 0.263 202 P C 0.455 177.723 177.300 -0.053 0.000 1.195 202 P CA 1.459 64.528 63.100 -0.052 0.000 0.762 202 P CB 0.909 32.574 31.700 -0.058 0.000 0.799 203 A N 3.919 126.715 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.817 178.377 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.228 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.794 116.879 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.158 175.313 175.510 -0.066 0.000 1.072 204 N CA 1.351 54.369 53.050 -0.053 0.000 0.710 204 N CB -1.098 37.363 38.487 -0.042 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.067 114.574 114.554 -0.078 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.568 174.040 174.700 -0.154 0.000 1.000 205 T CA -0.556 61.489 62.100 -0.092 0.000 0.978 205 T CB 2.102 70.926 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.584 122.257 119.800 -0.211 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.680 174.949 176.000 -0.618 0.000 0.985 206 Q CA -0.675 54.882 55.803 -0.409 0.000 0.849 206 Q CB 1.493 29.966 28.738 -0.441 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.067 122.497 119.800 -0.616 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.578 173.875 176.000 -0.911 0.000 0.914 207 Q CA 0.142 55.601 55.803 -0.574 0.000 0.904 207 Q CB 0.612 29.148 28.738 -0.337 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.852 120.508 119.950 -0.491 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.232 175.174 175.800 -0.657 0.000 1.069 208 F CA -0.863 56.721 58.000 -0.693 0.000 0.953 208 F CB 2.311 40.583 39.000 -1.213 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.514 120.594 120.200 -0.201 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.433 176.600 0.093 0.000 0.953 209 E CA -0.753 55.609 56.400 -0.063 0.000 0.778 209 E CB 1.963 31.614 29.700 -0.082 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.608 122.694 119.070 0.027 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.530 173.725 175.328 -0.122 0.000 1.004 210 H CA -0.325 55.684 56.048 -0.065 0.000 1.288 210 H CB 0.825 30.602 29.762 0.024 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.486 125.727 120.570 -0.549 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.735 175.038 176.117 -0.572 0.000 1.001 211 I CA -0.985 60.058 61.300 -0.429 0.000 1.119 211 I CB 1.962 39.806 38.000 -0.259 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.771 125.455 119.914 -0.384 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.498 175.557 176.094 -0.064 0.000 1.027 212 V CA -0.698 61.420 62.300 -0.302 0.000 0.855 212 V CB 1.634 33.226 31.823 -0.386 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.752 124.537 119.800 -0.026 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.809 175.269 176.000 0.129 0.000 0.964 213 Q CA -0.446 55.387 55.803 0.051 0.000 0.900 213 Q CB 1.907 30.648 28.738 0.005 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.298 123.627 121.223 0.176 0.000 2.417 214 L HA 0.231 4.571 4.340 0.000 0.000 0.268 214 L C 1.378 178.296 176.870 0.080 0.000 1.158 214 L CA -0.448 54.490 54.840 0.163 0.000 0.819 214 L CB 0.371 42.489 42.059 0.099 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.144 121.689 120.500 0.075 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.163 176.493 176.300 0.051 0.000 1.011 215 R CA 0.391 56.533 56.100 0.070 0.000 1.007 215 R CB -0.109 30.253 30.300 0.105 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.180 120.331 120.500 0.019 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.846 175.387 176.300 -0.112 0.000 0.998 216 R CA -1.014 55.069 56.100 -0.029 0.000 0.900 216 R CB 1.937 32.242 30.300 0.007 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.448 123.280 119.914 -0.137 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.495 176.402 176.094 -0.311 0.000 1.054 217 V CA -0.049 62.116 62.300 -0.226 0.000 1.077 217 V CB 0.811 32.544 31.823 -0.150 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.873 125.764 121.223 -0.553 0.000 2.329 218 L HA 0.654 4.994 4.340 0.000 0.000 0.279 218 L C 0.225 176.865 176.870 -0.383 0.000 1.014 218 L CA -0.352 54.194 54.840 -0.490 0.000 0.814 218 L CB 2.248 43.957 42.059 -0.583 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.034 111.424 114.554 -0.161 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.364 175.070 174.700 0.009 0.000 1.052 219 T CA 0.025 62.099 62.100 -0.044 0.000 1.017 219 T CB 1.657 70.506 68.868 -0.032 0.000 1.137 219 T HN 0.775 nan 8.240 nan 0.000 0.511 220 T N -1.729 112.847 114.554 0.038 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.345 175.064 174.700 0.032 0.000 0.759 220 T CA 0.315 62.434 62.100 0.031 0.000 1.899 220 T CB -2.737 66.144 68.868 0.022 0.000 1.822 220 T HN 1.775 nan 8.240 nan 0.000 0.778 221 A N 0.820 123.679 122.820 0.066 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.683 178.258 177.584 -0.015 0.000 1.153 221 A CA -0.265 51.809 52.037 0.063 0.000 0.813 221 A CB 0.590 19.722 19.000 0.220 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.695 118.238 114.554 -0.017 0.000 2.733 222 T HA 0.543 4.893 4.350 0.000 0.000 0.294 222 T C -0.211 174.477 174.700 -0.019 0.000 0.956 222 T CA 0.287 62.367 62.100 -0.032 0.000 0.987 222 T CB -0.047 68.812 68.868 -0.016 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.282 122.824 120.570 -0.046 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.132 176.253 176.117 0.006 0.000 1.049 223 I CA -0.807 60.492 61.300 -0.001 0.000 1.063 223 I CB 2.429 40.420 38.000 -0.014 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.489 121.076 114.554 0.055 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.638 174.116 174.700 0.090 0.000 0.973 224 T CA -0.358 61.777 62.100 0.059 0.000 0.996 224 T CB 0.949 69.858 68.868 0.069 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.543 126.827 121.223 0.102 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.535 175.477 176.870 0.237 0.000 0.996 225 L CA -0.743 54.196 54.840 0.165 0.000 0.822 225 L CB 1.232 43.387 42.059 0.160 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.233 127.548 121.223 0.154 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.371 174.363 176.870 -0.226 0.000 0.998 226 L CA -1.722 53.113 54.840 -0.009 0.000 0.817 226 L CB 2.849 44.886 42.059 -0.036 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.248 nan 4.420 nan 0.000 0.276 227 P C -1.395 175.720 177.300 -0.308 0.000 1.244 227 P CA 0.018 62.728 63.100 -0.651 0.000 0.801 227 P CB 0.849 31.938 31.700 -1.018 0.000 1.006 228 D N -1.684 118.589 120.400 -0.213 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.853 175.396 176.300 -0.085 0.000 3.140 228 D CA 0.639 54.566 54.000 -0.120 0.000 2.729 228 D CB -1.170 39.572 40.800 -0.098 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.056 124.856 122.820 -0.034 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.137 178.696 177.584 -0.043 0.000 1.321 229 A CA -0.474 51.560 52.037 -0.005 0.000 0.804 229 A CB 0.424 19.509 19.000 0.142 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.100 121.265 120.200 -0.059 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.908 178.463 176.600 -0.074 0.000 0.998 230 E CA 1.432 57.815 56.400 -0.029 0.000 0.806 230 E CB 0.001 29.702 29.700 0.002 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.294 120.637 120.500 -0.261 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.595 176.290 176.300 -1.009 0.000 1.131 231 R CA 1.099 56.883 56.100 -0.526 0.000 0.982 231 R CB 0.016 29.815 30.300 -0.835 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.874 118.922 119.950 -0.257 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.661 176.325 175.800 -0.227 0.000 1.169 232 F CA -0.578 57.256 58.000 -0.276 0.000 1.299 232 F CB 1.378 40.358 39.000 -0.033 0.000 0.962 232 F HN -0.103 nan 8.300 nan 0.000 0.506 233 S N 0.063 115.606 115.700 -0.261 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.134 174.404 174.600 -0.103 0.000 0.994 233 S CA -0.247 57.885 58.200 -0.114 0.000 0.956 233 S CB -0.140 63.058 63.200 -0.003 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.162 120.070 119.950 -0.070 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.340 172.371 175.800 -0.149 0.000 1.057 234 F CA -3.689 54.249 58.000 -0.104 0.000 0.957 234 F CB -0.485 38.480 39.000 -0.059 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.076 176.325 177.300 0.169 0.000 1.193 235 P CA 0.012 63.123 63.100 0.018 0.000 0.763 235 P CB 0.508 32.281 31.700 0.122 0.000 0.810 236 R N 1.470 122.026 120.500 0.093 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.449 174.890 176.300 0.065 0.000 0.998 236 R CA -1.110 55.049 56.100 0.098 0.000 0.900 236 R CB 2.084 32.394 30.300 0.018 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.066 123.976 119.914 -0.007 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.315 175.612 176.094 -0.278 0.000 1.016 237 V CA -0.450 61.798 62.300 -0.087 0.000 0.840 237 V CB 1.360 33.176 31.823 -0.012 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.914 124.114 120.570 -0.618 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.147 175.953 176.117 -0.519 0.000 1.025 238 I CA -0.694 60.159 61.300 -0.745 0.000 1.086 238 I CB 2.142 39.246 38.000 -1.492 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.972 120.583 118.700 -0.147 0.000 2.525 239 N HA 0.213 4.953 4.740 0.000 0.000 0.271 239 N C -0.327 175.390 175.510 0.345 0.000 1.194 239 N CA -0.426 52.668 53.050 0.074 0.000 0.964 239 N CB 0.772 39.320 38.487 0.102 0.000 1.126 239 N HN 0.666 nan 8.380 nan 0.000 0.452 240 S N 0.608 116.512 115.700 0.341 0.000 2.589 240 S HA 0.224 4.694 4.470 0.000 0.000 0.265 240 S C 1.378 176.241 174.600 0.438 0.000 1.342 240 S CA -0.479 57.969 58.200 0.413 0.000 1.005 240 S CB 1.158 64.460 63.200 0.169 0.000 0.909 240 S HN 0.669 nan 8.310 nan 0.000 0.555 241 A N 1.335 124.417 122.820 0.438 0.000 1.948 241 A HA -0.180 4.140 4.320 0.000 0.000 0.220 241 A C 1.719 179.370 177.584 0.112 0.000 1.177 241 A CA 1.886 54.041 52.037 0.196 0.000 0.636 241 A CB -1.117 17.952 19.000 0.114 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.253 118.223 120.400 0.126 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.213 177.564 176.300 0.085 0.000 1.039 242 D CA 0.940 54.992 54.000 0.086 0.000 0.866 242 D CB -0.726 40.122 40.800 0.079 0.000 0.913 242 D HN 0.828 nan 8.370 nan 0.000 0.523 243 G N 0.111 108.977 108.800 0.110 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.202 176.149 174.900 0.079 0.000 0.975 243 G CA 0.646 45.802 45.100 0.093 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.556 121.314 122.820 0.083 0.000 2.067 244 A HA 0.548 4.868 4.320 0.000 0.000 0.217 244 A C 1.362 178.986 177.584 0.067 0.000 1.156 244 A CA 2.534 54.614 52.037 0.070 0.000 0.683 244 A CB 0.104 19.147 19.000 0.072 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.370 112.228 114.554 0.074 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.270 173.459 174.700 0.048 0.000 1.312 245 T CA 0.274 62.408 62.100 0.056 0.000 1.023 245 T CB 1.214 70.119 68.868 0.062 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.597 115.169 114.554 0.030 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.880 173.849 174.700 0.049 0.000 1.027 246 T CA -0.896 61.207 62.100 0.006 0.000 0.988 246 T CB 1.195 70.044 68.868 -0.030 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.812 123.008 121.300 -0.172 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.726 174.856 176.519 0.106 0.000 1.100 247 W CA -1.801 55.489 57.345 -0.090 0.000 1.195 247 W CB 0.547 29.865 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.574 123.049 120.300 0.292 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.765 174.389 175.900 0.424 0.000 1.014 248 Y CA -2.663 55.564 58.100 0.212 0.000 1.111 248 Y CB 0.967 39.545 38.460 0.197 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.093 126.838 119.950 -0.341 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.060 174.362 175.800 -0.629 0.000 1.125 249 F CA -1.296 56.511 58.000 -0.321 0.000 0.989 249 F CB 0.933 39.726 39.000 -0.345 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.719 125.944 118.700 -0.791 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.083 171.930 175.510 -0.829 0.000 1.574 250 N CA -2.253 50.233 53.050 -0.940 0.000 0.838 250 N CB 0.939 38.792 38.487 -1.057 0.000 1.177 250 N HN 0.122 nan 8.380 nan 0.000 0.495 251 P HA 0.082 nan 4.420 nan 0.000 0.271 251 P C -0.852 176.289 177.300 -0.264 0.000 1.218 251 P CA -0.287 62.431 63.100 -0.637 0.000 0.780 251 P CB 1.437 32.709 31.700 -0.712 0.000 0.901 252 V N 4.259 124.123 119.914 -0.084 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.929 175.212 176.094 0.078 0.000 1.042 252 V CA -0.952 61.362 62.300 0.024 0.000 0.872 252 V CB 1.335 33.214 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.265 127.868 120.570 0.055 0.000 2.385 253 I HA 0.504 4.674 4.170 0.000 0.000 0.294 253 I C -0.233 175.928 176.117 0.072 0.000 0.988 253 I CA -0.326 61.011 61.300 0.063 0.000 1.265 253 I CB 1.341 39.359 38.000 0.031 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.447 126.717 121.223 0.079 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.188 177.094 176.870 0.059 0.000 1.012 254 L CA -0.783 54.099 54.840 0.070 0.000 0.820 254 L CB 1.300 43.400 42.059 0.069 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.070 121.601 120.500 0.051 0.000 2.491 255 R HA 0.368 4.708 4.340 0.000 0.000 0.283 255 R C -2.444 173.913 176.300 0.094 0.000 1.072 255 R CA -1.254 54.872 56.100 0.044 0.000 1.048 255 R CB -0.475 29.851 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.002 nan 4.420 nan 0.000 0.271 256 P C -1.173 176.264 177.300 0.228 0.000 1.220 256 P CA -0.200 63.024 63.100 0.206 0.000 0.768 256 P CB 0.818 32.619 31.700 0.169 0.000 0.848 257 N N 3.383 122.218 118.700 0.226 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.026 175.639 175.510 0.171 0.000 1.083 257 N CA -0.260 52.892 53.050 0.170 0.000 0.951 257 N CB 0.042 38.600 38.487 0.118 0.000 1.164 257 N HN 0.218 nan 8.380 nan 0.000 0.480 258 N N 0.982 119.760 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.136 174.453 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.254 37.270 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.605 119.914 0.164 0.000 2.585 259 V HA 0.035 4.155 4.120 0.000 0.000 0.296 259 V C 0.855 177.003 176.094 0.090 0.000 1.035 259 V CA 0.551 62.963 62.300 0.188 0.000 1.084 259 V CB 0.918 32.879 31.823 0.230 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 3.528 123.791 120.200 0.104 0.000 2.274 260 E HA 0.462 4.812 4.350 0.000 0.000 0.269 260 E C -1.561 175.062 176.600 0.038 0.000 0.891 260 E CA -0.541 55.890 56.400 0.051 0.000 0.784 260 E CB 2.472 32.188 29.700 0.028 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.108 123.036 119.914 0.024 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.265 175.739 176.094 -0.150 0.000 1.026 261 V CA -0.551 61.702 62.300 -0.079 0.000 0.868 261 V CB 1.567 33.363 31.823 -0.044 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.913 123.936 120.200 -0.295 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.642 174.686 176.600 -0.453 0.000 0.883 262 E CA -0.495 55.762 56.400 -0.239 0.000 0.761 262 E CB 2.340 31.968 29.700 -0.121 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.021 122.936 119.950 -0.059 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.471 175.358 175.800 0.048 0.000 1.117 263 F CA -0.730 57.215 58.000 -0.092 0.000 1.071 263 F CB 0.535 39.364 39.000 -0.284 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.098 125.447 121.223 0.210 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.965 176.029 176.870 0.207 0.000 1.018 264 L CA -0.888 54.049 54.840 0.162 0.000 0.811 264 L CB 1.629 43.733 42.059 0.075 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.806 124.111 121.223 0.137 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.440 176.465 176.870 0.058 0.000 0.980 265 L CA -0.028 54.875 54.840 0.105 0.000 0.836 265 L CB 0.966 43.083 42.059 0.098 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.234 122.959 118.700 0.041 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.989 176.509 175.510 0.017 0.000 1.048 266 N CA 1.338 54.400 53.050 0.020 0.000 0.714 266 N CB -1.257 37.237 38.487 0.012 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.695 107.118 108.800 0.021 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.768 174.900 0.012 0.000 0.988 267 G CA 0.501 45.607 45.100 0.010 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.194 120.007 119.800 0.023 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.640 176.661 176.000 0.035 0.000 0.917 268 Q CA -0.616 55.200 55.803 0.021 0.000 0.919 268 Q CB 1.537 30.288 28.738 0.021 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.535 124.117 120.570 0.020 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.044 177.183 176.117 0.036 0.000 1.106 269 I CA -0.027 61.288 61.300 0.024 0.000 1.402 269 I CB 0.443 38.439 38.000 -0.006 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.953 125.570 120.570 0.077 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.433 176.577 176.117 0.045 0.000 1.131 270 I CA 0.670 62.015 61.300 0.075 0.000 1.453 270 I CB -0.609 37.469 38.000 0.131 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.432 118.316 118.700 0.081 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.716 174.768 175.510 -0.042 0.000 1.076 271 N CA -0.196 52.843 53.050 -0.018 0.000 0.792 271 N CB 2.646 41.174 38.487 0.069 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.025 115.379 114.554 -0.333 0.000 2.952 272 T HA 0.553 4.903 4.350 0.000 0.000 0.305 272 T C -1.991 172.381 174.700 -0.545 0.000 1.064 272 T CA -0.373 61.568 62.100 -0.265 0.000 1.008 272 T CB 0.373 69.157 68.868 -0.140 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.471 122.791 120.300 0.033 0.000 2.373 273 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 273 Y C -0.059 175.810 175.900 -0.050 0.000 0.979 273 Y CA -1.020 57.078 58.100 -0.003 0.000 1.080 273 Y CB 2.289 40.761 38.460 0.020 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.310 122.147 119.800 0.061 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.125 176.078 176.000 -0.077 0.000 0.993 274 Q CA 0.112 55.912 55.803 -0.005 0.000 0.854 274 Q CB 1.528 30.261 28.738 -0.008 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.150 125.868 122.820 -0.170 0.000 2.799 275 A HA -0.279 4.041 4.320 0.000 0.000 0.287 275 A C 0.119 177.301 177.584 -0.670 0.000 1.484 275 A CA 1.325 53.114 52.037 -0.412 0.000 0.813 275 A CB -1.366 17.546 19.000 -0.147 0.000 1.009 275 A HN 0.592 nan 8.150 nan 0.000 0.545 276 R N -0.338 119.825 120.500 -0.561 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.675 175.319 176.300 -0.511 0.000 1.010 276 R CA -0.446 55.406 56.100 -0.413 0.000 0.871 276 R CB 0.180 30.403 30.300 -0.128 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.098 123.052 119.950 0.007 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.423 177.211 175.800 -0.019 0.000 1.090 277 F CA 0.506 58.502 58.000 -0.006 0.000 1.065 277 F CB 2.037 41.040 39.000 0.005 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.922 109.820 108.800 0.163 0.000 2.358 278 G HA2 -0.077 3.883 3.960 0.000 0.000 0.198 278 G HA3 -0.077 3.883 3.960 0.000 0.000 0.198 278 G C -1.057 173.852 174.900 0.016 0.000 1.220 278 G CA -0.918 44.226 45.100 0.074 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.874 116.417 114.554 -0.018 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.417 175.036 174.700 -0.135 0.000 0.957 279 T CA 0.476 62.545 62.100 -0.052 0.000 1.002 279 T CB 0.461 69.315 68.868 -0.023 0.000 0.919 279 T HN 1.076 nan 8.240 nan 0.000 0.468 280 I N 0.334 120.774 120.570 -0.216 0.000 2.785 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.238 174.699 176.117 -0.301 0.000 1.069 280 I CA -1.490 59.558 61.300 -0.420 0.000 1.045 280 I CB 1.881 39.325 38.000 -0.928 0.000 1.236 280 I HN 0.270 nan 8.210 nan 0.000 0.429 281 I N 3.602 124.042 120.570 -0.218 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.265 176.284 176.117 -0.162 0.000 0.987 281 I CA -0.617 60.607 61.300 -0.127 0.000 1.185 281 I CB 1.464 39.450 38.000 -0.023 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.964 129.583 122.820 -0.336 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.000 178.554 177.584 -0.051 0.000 1.309 282 A CA -0.731 50.994 52.037 -0.519 0.000 0.839 282 A CB 0.475 18.569 19.000 -1.510 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.816 122.337 120.500 0.035 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.138 176.514 176.300 0.127 0.000 1.011 283 R CA 1.174 57.321 56.100 0.078 0.000 1.007 283 R CB 0.143 30.472 30.300 0.049 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.069 118.770 118.700 0.231 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.833 173.853 175.510 0.293 0.000 1.146 284 N CA -0.764 52.382 53.050 0.159 0.000 0.974 284 N CB 0.960 39.496 38.487 0.081 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.472 121.462 119.950 0.068 0.000 2.678 285 F HA 0.500 5.027 4.527 0.000 0.000 0.308 285 F C -0.882 174.980 175.800 0.104 0.000 1.118 285 F CA -0.829 57.243 58.000 0.119 0.000 0.959 285 F CB 1.048 40.197 39.000 0.247 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.094 119.386 120.400 0.134 0.000 2.500 286 D HA 0.286 4.926 4.640 0.000 0.000 0.217 286 D C -0.310 176.101 176.300 0.185 0.000 1.159 286 D CA -0.045 53.983 54.000 0.046 0.000 0.828 286 D CB 0.901 41.712 40.800 0.018 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.315 115.076 114.554 0.345 0.000 2.982 287 T HA 0.524 4.874 4.350 0.000 0.000 0.321 287 T C -0.836 174.018 174.700 0.256 0.000 1.229 287 T CA -0.575 61.675 62.100 0.249 0.000 1.044 287 T CB 1.940 70.871 68.868 0.105 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.180 122.812 120.570 0.102 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.065 175.940 176.117 -0.187 0.000 1.014 288 I CA -0.882 60.332 61.300 -0.143 0.000 1.093 288 I CB 2.020 39.958 38.000 -0.103 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.561 126.914 120.500 -0.245 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.070 174.157 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.347 31.574 30.300 -0.121 0.000 1.176 289 R HN 0.496 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.118 121.223 -0.006 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.399 176.632 176.870 0.269 0.000 1.022 290 L CA -0.198 54.718 54.840 0.126 0.000 0.814 290 L CB 1.986 44.157 42.059 0.186 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.647 119.492 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.039 174.600 0.338 0.000 1.091 291 S CA -0.554 57.751 58.200 0.175 0.000 1.057 291 S CB 1.138 64.363 63.200 0.043 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.117 119.906 119.950 0.121 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.053 174.872 175.800 0.208 0.000 1.129 292 F CA -1.211 56.881 58.000 0.153 0.000 0.948 292 F CB 1.155 40.255 39.000 0.168 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.463 121.425 119.800 0.269 0.000 2.451 293 Q HA 0.682 5.022 4.340 0.000 0.000 0.281 293 Q C -1.935 174.229 176.000 0.273 0.000 1.099 293 Q CA -1.346 54.549 55.803 0.153 0.000 0.806 293 Q CB 3.347 32.104 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.515 122.869 121.223 0.218 0.000 2.305 294 L HA 0.594 4.934 4.340 0.000 0.000 0.284 294 L C -1.350 175.555 176.870 0.057 0.000 1.013 294 L CA -0.151 54.814 54.840 0.208 0.000 0.819 294 L CB 1.352 43.597 42.059 0.309 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.361 124.983 119.600 0.036 0.000 2.167 295 M HA 0.464 4.944 4.480 0.000 0.000 0.333 295 M C -0.405 175.867 176.300 -0.046 0.000 1.030 295 M CA -0.714 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.145 33.750 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.846 126.297 120.500 -0.082 0.000 2.502 296 R HA 0.204 4.544 4.340 0.000 0.000 0.292 296 R C -2.394 173.861 176.300 -0.075 0.000 0.998 296 R CA -0.909 55.111 56.100 -0.133 0.000 1.056 296 R CB 0.149 30.373 30.300 -0.126 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.270 177.300 0.008 0.000 1.199 297 P CA -0.897 62.199 63.100 -0.007 0.000 0.763 297 P CB 0.641 32.359 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.144 177.300 0.026 0.000 1.150 298 P CA 1.380 64.489 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.297 119.016 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.529 175.009 175.510 0.047 0.000 1.027 299 N CA -0.278 52.793 53.050 0.036 0.000 0.864 299 N CB 1.898 40.402 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.587 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.357 176.683 176.300 0.043 0.000 1.065 300 M CA -0.823 54.516 55.300 0.064 0.000 0.916 300 M CB 2.230 34.891 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.720 113.852 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.111 172.593 174.700 0.006 0.000 1.036 301 T CA -1.194 60.915 62.100 0.015 0.000 1.044 301 T CB 0.285 69.157 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.140 nan 4.420 nan 0.000 0.216 302 P C 1.760 179.037 177.300 -0.037 0.000 1.157 302 P CA 1.824 64.917 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.011 0.000 0.791 303 A N -0.941 121.850 122.820 -0.048 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.319 179.824 177.584 -0.133 0.000 1.176 303 A CA 1.993 53.979 52.037 -0.086 0.000 0.631 303 A CB -1.656 17.300 19.000 -0.073 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.467 119.396 119.914 -0.085 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.039 179.073 176.094 -0.101 0.000 1.037 304 V CA 1.620 63.867 62.300 -0.088 0.000 1.029 304 V CB -1.243 30.607 31.823 0.046 0.000 0.663 304 V HN 0.596 nan 8.190 nan 0.000 0.454 305 A N 0.376 123.191 122.820 -0.008 0.000 1.948 305 A HA -0.213 4.107 4.320 0.000 0.000 0.220 305 A C 2.367 179.932 177.584 -0.031 0.000 1.177 305 A CA 2.250 54.308 52.037 0.035 0.000 0.636 305 A CB -0.795 18.228 19.000 0.039 0.000 0.815 305 A HN 0.608 nan 8.150 nan 0.000 0.449 306 A N -0.624 122.136 122.820 -0.099 0.000 2.070 306 A HA 0.056 4.376 4.320 0.000 0.000 0.220 306 A C 2.023 179.484 177.584 -0.206 0.000 1.159 306 A CA 1.374 53.343 52.037 -0.113 0.000 0.656 306 A CB -0.492 18.440 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.399 118.541 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.060 176.557 176.870 -0.622 0.000 1.104 307 L CA 0.361 54.740 54.840 -0.767 0.000 0.804 307 L CB -0.103 41.102 42.059 -1.423 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.483 121.471 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.945 173.927 175.800 0.120 0.000 1.150 308 F CA -2.260 55.791 58.000 0.085 0.000 1.220 308 F CB 0.202 39.220 39.000 0.031 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 -0.300 177.197 177.300 0.328 0.000 1.256 309 P CA -0.188 63.076 63.100 0.272 0.000 0.795 309 P CB 1.308 33.160 31.700 0.252 0.000 1.038 310 N N -0.796 118.044 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.476 176.140 175.510 0.257 0.000 1.050 310 N CA 0.372 53.554 53.050 0.220 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 0.019 122.965 122.820 0.211 0.000 2.454 311 A HA 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.702 176.780 177.584 -0.171 0.000 1.079 311 A CA -0.754 51.316 52.037 0.055 0.000 0.731 311 A CB 1.197 20.205 19.000 0.014 0.000 1.299 311 A HN 0.034 nan 8.150 nan 0.000 0.413 312 Q N 1.261 120.720 119.800 -0.568 0.000 2.524 312 Q HA 0.288 4.628 4.340 0.000 0.000 0.246 312 Q C -1.864 173.973 176.000 -0.272 0.000 1.063 312 Q CA -1.144 54.186 55.803 -0.788 0.000 0.945 312 Q CB -0.019 28.315 28.738 -0.673 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.041 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.067 177.300 0.007 0.000 1.216 313 P CA 0.346 63.376 63.100 -0.118 0.000 0.771 313 P CB 0.325 32.032 31.700 0.012 0.000 0.864 314 F N 1.514 121.587 119.950 0.206 0.000 2.350 314 F HA 0.193 4.720 4.527 0.000 0.000 0.365 314 F C 1.576 177.509 175.800 0.223 0.000 1.122 314 F CA -0.404 57.746 58.000 0.250 0.000 1.139 314 F CB 1.088 40.293 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.466 121.794 120.200 0.213 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.111 176.028 176.600 -0.769 0.000 1.007 315 E CA 0.275 56.574 56.400 -0.169 0.000 0.890 315 E CB 0.476 30.070 29.700 -0.178 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.487 119.387 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.846 174.359 175.328 -0.205 0.000 1.019 316 H CA -0.433 55.384 56.048 -0.386 0.000 1.213 316 H CB 0.762 30.360 29.762 -0.273 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.225 120.227 119.070 -0.114 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.248 175.644 175.328 0.114 0.000 1.070 317 H CA -0.832 55.151 56.048 -0.108 0.000 1.257 317 H CB 0.878 30.320 29.762 -0.532 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.914 126.932 122.820 0.330 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.150 177.907 177.584 0.289 0.000 1.056 318 A CA 0.288 52.465 52.037 0.233 0.000 0.757 318 A CB -0.085 18.924 19.000 0.015 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.009 116.705 114.554 0.236 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.389 174.415 174.700 0.173 0.000 1.031 319 T CA -0.178 62.078 62.100 0.260 0.000 0.993 319 T CB 1.446 70.494 68.868 0.301 0.000 1.045 319 T HN 1.355 nan 8.240 nan 0.000 0.454 320 V N 0.018 120.027 119.914 0.159 0.000 2.823 320 V HA 1.106 5.226 4.120 0.000 0.000 0.312 320 V C -0.029 176.097 176.094 0.052 0.000 1.072 320 V CA -0.598 61.788 62.300 0.144 0.000 0.937 320 V CB 1.601 33.593 31.823 0.281 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.946 110.686 108.800 -0.101 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.897 172.773 174.900 -0.383 0.000 1.420 321 G CA -0.921 44.001 45.100 -0.297 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.522 120.471 121.223 -0.383 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.668 176.139 176.870 -0.106 0.000 0.995 322 L CA -0.810 53.886 54.840 -0.240 0.000 0.821 322 L CB 2.932 44.822 42.059 -0.283 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.682 117.215 114.554 -0.036 0.000 2.879 323 T HA 0.601 4.951 4.350 0.000 0.000 0.290 323 T C -1.137 173.603 174.700 0.065 0.000 0.993 323 T CA -0.343 61.767 62.100 0.017 0.000 0.975 323 T CB 1.779 70.651 68.868 0.008 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.915 125.197 121.223 0.099 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.028 175.952 176.870 0.185 0.000 0.980 324 L CA -0.670 54.256 54.840 0.144 0.000 0.826 324 L CB 1.160 43.312 42.059 0.155 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.949 126.555 120.500 0.176 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.146 175.260 176.300 0.178 0.000 0.968 325 R CA -0.753 55.461 56.100 0.189 0.000 0.872 325 R CB 2.270 32.658 30.300 0.145 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.801 124.492 120.570 0.202 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.232 177.402 176.117 0.087 0.000 1.098 326 I CA -0.138 61.252 61.300 0.148 0.000 1.277 326 I CB 0.866 38.965 38.000 0.165 0.000 1.434 326 I HN 0.526 nan 8.210 nan 0.000 0.498 327 E N 3.733 123.967 120.200 0.056 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.600 177.073 176.600 -0.210 0.000 0.987 327 E CA 0.856 57.276 56.400 0.035 0.000 0.799 327 E CB 0.077 29.820 29.700 0.071 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.201 114.378 115.700 -0.201 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.748 174.600 -0.088 0.000 1.149 328 S CA -0.392 57.626 58.200 -0.302 0.000 0.837 328 S CB 2.634 65.631 63.200 -0.338 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.519 123.318 122.820 -0.035 0.000 2.566 329 A HA 0.748 5.068 4.320 0.000 0.000 0.290 329 A C -1.707 175.902 177.584 0.041 0.000 1.071 329 A CA -0.697 51.340 52.037 -0.001 0.000 0.658 329 A CB 0.793 19.778 19.000 -0.026 0.000 1.285 329 A HN 1.349 nan 8.150 nan 0.000 0.427 330 V N -0.267 119.653 119.914 0.010 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.348 175.693 176.094 -0.087 0.000 1.045 330 V CA -0.465 61.868 62.300 0.055 0.000 0.905 330 V CB 1.366 33.230 31.823 0.068 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.900 122.124 119.300 -0.127 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.360 176.382 174.990 0.053 0.000 1.191 331 C CA -0.355 58.552 59.018 -0.185 0.000 1.517 331 C CB 1.732 29.193 27.740 -0.464 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.165 121.384 120.200 0.031 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.300 177.014 176.600 0.191 0.000 1.010 332 E CA 0.580 57.038 56.400 0.096 0.000 0.856 332 E CB 0.358 30.062 29.700 0.007 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.166 115.938 115.700 0.121 0.000 2.537 333 S HA 0.283 4.753 4.470 0.000 0.000 0.301 333 S C -0.369 174.313 174.600 0.135 0.000 1.092 333 S CA -0.928 57.347 58.200 0.125 0.000 1.048 333 S CB 1.939 65.172 63.200 0.055 0.000 1.053 333 S HN 0.167 nan 8.310 nan 0.000 0.501 334 V N 1.906 121.886 119.914 0.110 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.400 175.892 176.094 0.331 0.000 1.065 334 V CA -0.024 62.350 62.300 0.124 0.000 1.116 334 V CB -0.430 31.415 31.823 0.036 0.000 0.968 334 V HN 0.724 nan 8.190 nan 0.000 0.487 335 L N 2.453 124.002 121.223 0.544 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.165 177.243 176.870 0.346 0.000 1.026 335 L CA -0.741 54.358 54.840 0.432 0.000 0.842 335 L CB 2.082 44.242 42.059 0.168 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.235 122.820 -0.328 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.983 176.491 177.584 -0.185 0.000 1.094 336 A CA -0.079 51.656 52.037 -0.504 0.000 0.807 336 A CB 0.478 18.697 19.000 -1.302 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.014 119.321 120.400 -0.109 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.174 176.455 176.300 -0.032 0.000 1.234 337 D CA 0.160 54.172 54.000 0.020 0.000 0.989 337 D CB 0.971 41.890 40.800 0.198 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.674 122.169 122.820 0.038 0.000 2.251 338 A HA 0.286 4.606 4.320 0.000 0.000 0.209 338 A C 1.272 178.837 177.584 -0.031 0.000 1.187 338 A CA 0.742 52.783 52.037 0.006 0.000 0.823 338 A CB -0.337 18.692 19.000 0.048 0.000 0.846 338 A HN 0.359 nan 8.150 nan 0.000 0.486 339 S N -0.845 114.833 115.700 -0.035 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.446 174.981 174.600 -0.108 0.000 1.083 339 S CA -0.330 57.828 58.200 -0.070 0.000 0.873 339 S CB 0.215 63.383 63.200 -0.053 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.953 122.070 120.200 -0.139 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.438 176.889 176.600 -0.249 0.000 1.036 340 E CA 0.179 56.453 56.400 -0.210 0.000 0.876 340 E CB 0.773 30.316 29.700 -0.262 0.000 1.009 340 E HN 0.360 nan 8.360 nan 0.000 0.416 341 T N -0.146 114.248 114.554 -0.268 0.000 3.086 341 T HA 0.047 4.397 4.350 0.000 0.000 0.250 341 T C 1.397 175.886 174.700 -0.352 0.000 1.074 341 T CA -0.129 61.815 62.100 -0.259 0.000 0.988 341 T CB 0.054 68.806 68.868 -0.193 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.208 120.491 119.600 -0.530 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.968 177.804 176.300 -0.775 0.000 1.071 342 M CA 1.473 56.300 55.300 -0.788 0.000 1.103 342 M CB -1.017 30.773 32.600 -1.350 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.020 120.761 121.223 -0.805 0.000 2.012 343 L HA -0.150 4.190 4.340 0.000 0.000 0.210 343 L C 2.336 179.105 176.870 -0.169 0.000 1.073 343 L CA 2.324 56.985 54.840 -0.298 0.000 0.748 343 L CB -1.140 40.801 42.059 -0.197 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.591 122.108 122.820 -0.201 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.123 179.643 177.584 -0.107 0.000 1.175 344 A CA 1.830 53.790 52.037 -0.129 0.000 0.628 344 A CB -0.781 18.142 19.000 -0.129 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.785 118.700 -0.141 0.000 2.080 345 N HA -0.120 4.620 4.740 0.000 0.000 0.189 345 N C 1.821 177.304 175.510 -0.044 0.000 1.036 345 N CA 1.724 54.716 53.050 -0.097 0.000 0.846 345 N CB -0.517 37.894 38.487 -0.127 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.397 121.290 119.914 -0.036 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.279 178.390 176.094 0.029 0.000 1.049 346 V CA 1.837 64.157 62.300 0.033 0.000 1.024 346 V CB -1.021 30.860 31.823 0.097 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.347 114.210 114.554 0.005 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.836 174.700 0.008 0.000 1.039 347 T CA 1.827 63.932 62.100 0.009 0.000 1.142 347 T CB -0.260 68.609 68.868 0.002 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.779 116.473 115.700 -0.009 0.000 2.368 348 S HA -0.056 4.415 4.470 0.000 0.000 0.224 348 S C 2.333 176.931 174.600 -0.003 0.000 1.029 348 S CA 0.690 58.879 58.200 -0.019 0.000 0.988 348 S CB -0.437 62.741 63.200 -0.036 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.016 121.954 119.914 0.041 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.431 178.628 176.094 0.171 0.000 1.051 349 V CA 1.639 64.015 62.300 0.127 0.000 1.036 349 V CB -0.598 31.320 31.823 0.158 0.000 0.654 349 V HN 0.366 nan 8.190 nan 0.000 0.451 350 R N -0.417 120.156 120.500 0.122 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.429 178.782 176.300 0.088 0.000 1.131 350 R CA 1.688 57.863 56.100 0.126 0.000 0.960 350 R CB -0.322 30.040 30.300 0.104 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.174 119.996 119.800 0.037 0.000 2.046 351 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 351 Q C 2.083 178.054 176.000 -0.049 0.000 0.975 351 Q CA 1.369 57.174 55.803 0.002 0.000 0.836 351 Q CB -0.032 28.699 28.738 -0.012 0.000 0.896 351 Q HN 0.390 nan 8.270 nan 0.000 0.428 352 E N 0.142 120.265 120.200 -0.128 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.660 177.013 176.600 -0.412 0.000 0.994 352 E CA 1.011 57.222 56.400 -0.316 0.000 0.801 352 E CB 0.053 29.458 29.700 -0.493 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.536 119.777 120.300 0.021 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.702 176.618 175.900 0.027 0.000 1.186 353 Y CA 0.004 58.119 58.100 0.025 0.000 1.266 353 Y CB 0.477 38.954 38.460 0.028 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.539 123.418 122.820 0.099 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.115 177.758 177.584 0.099 0.000 1.507 354 A CA 0.210 52.295 52.037 0.080 0.000 0.776 354 A CB -2.325 16.713 19.000 0.064 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.542 121.182 120.570 0.117 0.000 2.598 355 I HA 0.152 4.322 4.170 0.000 0.000 0.284 355 I C -1.325 174.844 176.117 0.088 0.000 1.140 355 I CA -1.572 59.793 61.300 0.109 0.000 1.420 355 I CB -0.328 37.746 38.000 0.124 0.000 1.387 355 I HN 0.191 nan 8.210 nan 0.000 0.553 356 P HA 0.095 nan 4.420 nan 0.000 0.269 356 P C -0.346 176.999 177.300 0.075 0.000 1.215 356 P CA -0.418 62.721 63.100 0.065 0.000 0.780 356 P CB 0.463 32.196 31.700 0.054 0.000 0.898 357 V N 1.889 121.844 119.914 0.070 0.000 2.694 357 V HA 0.281 4.401 4.120 0.000 0.000 0.306 357 V C 1.260 177.397 176.094 0.071 0.000 1.054 357 V CA 0.904 63.252 62.300 0.080 0.000 1.161 357 V CB 0.107 31.970 31.823 0.068 0.000 0.916 357 V HN 0.836 nan 8.190 nan 0.000 0.490 358 G N 4.532 113.382 108.800 0.083 0.000 2.795 358 G HA2 0.556 4.516 3.960 0.000 0.000 0.267 358 G HA3 0.556 4.516 3.960 0.000 0.000 0.267 358 G C -1.538 173.377 174.900 0.025 0.000 1.362 358 G CA -0.556 44.575 45.100 0.051 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.077 nan 4.420 nan 0.000 0.240 359 P C 1.233 178.495 177.300 -0.063 0.000 1.190 359 P CA 0.348 63.433 63.100 -0.026 0.000 0.781 359 P CB 0.574 32.255 31.700 -0.031 0.000 0.931 360 V N -0.955 118.880 119.914 -0.132 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.290 177.273 176.094 -0.186 0.000 1.081 360 V CA 0.620 62.765 62.300 -0.258 0.000 1.107 360 V CB -0.798 30.699 31.823 -0.544 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.401 122.377 119.950 0.043 0.000 2.389 361 F HA 0.377 4.904 4.527 0.000 0.000 0.337 361 F C -1.677 174.146 175.800 0.039 0.000 1.112 361 F CA -2.341 55.687 58.000 0.046 0.000 1.192 361 F CB 0.288 39.328 39.000 0.066 0.000 1.185 361 F HN 0.079 nan 8.300 nan 0.000 0.552 362 P HA 0.114 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.684 177.300 0.131 0.000 1.230 362 P CA -1.397 61.786 63.100 0.138 0.000 0.788 362 P CB -0.082 31.675 31.700 0.094 0.000 0.949 363 P HA 0.014 nan 4.420 nan 0.000 0.262 363 P C 1.042 178.388 177.300 0.076 0.000 1.182 363 P CA 1.487 64.636 63.100 0.082 0.000 0.761 363 P CB -0.299 31.438 31.700 0.061 0.000 0.795 364 G N 3.823 112.667 108.800 0.074 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.616 175.553 174.900 0.061 0.000 0.986 364 G CA 0.132 45.268 45.100 0.061 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.793 118.846 119.600 0.066 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.868 176.300 0.088 0.000 0.487 365 M CA 0.884 56.201 55.300 0.029 0.000 0.553 365 M CB -2.555 30.032 32.600 -0.022 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.058 119.811 118.700 0.089 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.101 176.687 175.510 0.128 0.000 1.310 366 N CA 0.495 53.608 53.050 0.105 0.000 0.877 366 N CB 0.227 38.756 38.487 0.070 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.209 125.511 121.300 0.002 0.000 2.355 367 W HA -0.201 4.459 4.660 0.000 0.000 0.309 367 W C 1.401 177.927 176.519 0.011 0.000 1.206 367 W CA 1.270 58.612 57.345 -0.005 0.000 1.284 367 W CB -0.277 29.188 29.460 0.010 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.204 115.763 114.554 0.010 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.075 175.690 174.700 -0.142 0.000 1.035 368 T CA 2.174 64.240 62.100 -0.056 0.000 1.151 368 T CB -0.587 68.348 68.868 0.112 0.000 0.862 368 T HN 0.073 nan 8.240 nan 0.000 0.438 369 D N 0.725 121.078 120.400 -0.078 0.000 2.117 369 D HA -0.014 4.626 4.640 0.000 0.000 0.197 369 D C 2.098 178.314 176.300 -0.141 0.000 0.987 369 D CA 0.546 54.507 54.000 -0.064 0.000 0.829 369 D CB -0.496 40.302 40.800 -0.003 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.100 121.175 121.223 -0.246 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.266 178.802 176.870 -0.557 0.000 1.071 370 L CA 0.865 55.499 54.840 -0.342 0.000 0.745 370 L CB -0.108 41.704 42.059 -0.411 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.824 119.186 120.570 -0.933 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.207 178.148 176.117 -0.293 0.000 1.160 371 I CA 1.538 62.356 61.300 -0.804 0.000 1.445 371 I CB -0.236 37.181 38.000 -0.972 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.258 115.688 114.554 -0.206 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.905 175.592 174.700 -0.021 0.000 1.040 372 T CA 1.187 63.248 62.100 -0.065 0.000 1.141 372 T CB -0.191 68.659 68.868 -0.031 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.837 119.525 118.700 -0.021 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.345 174.217 175.510 0.087 0.000 1.706 373 N CA -0.154 52.912 53.050 0.027 0.000 0.904 373 N CB 0.324 38.821 38.487 0.018 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.219 122.469 120.300 -0.084 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.914 176.784 175.900 -0.051 0.000 1.292 374 Y CA -0.640 57.410 58.100 -0.082 0.000 1.840 374 Y CB -0.010 38.386 38.460 -0.106 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.678 118.416 115.700 0.064 0.000 2.589 375 S HA 0.141 4.611 4.470 0.000 0.000 0.265 375 S C -1.823 172.698 174.600 -0.132 0.000 1.342 375 S CA -1.200 56.975 58.200 -0.042 0.000 1.005 375 S CB 1.240 64.429 63.200 -0.018 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.081 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.075 177.300 -0.116 0.000 1.153 376 P CA 1.398 64.408 63.100 -0.150 0.000 0.853 376 P CB -0.121 31.514 31.700 -0.109 0.000 0.788 377 S N -0.808 114.841 115.700 -0.085 0.000 2.356 377 S HA -0.177 4.293 4.470 0.000 0.000 0.223 377 S C 1.994 176.544 174.600 -0.084 0.000 1.032 377 S CA 1.107 59.257 58.200 -0.084 0.000 1.005 377 S CB -0.542 62.605 63.200 -0.089 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.762 121.240 120.500 -0.036 0.000 2.081 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.892 176.300 0.236 0.000 1.131 378 R CA 1.536 57.691 56.100 0.091 0.000 0.960 378 R CB -0.654 29.802 30.300 0.260 0.000 0.856 378 R HN 0.667 nan 8.270 nan 0.000 0.436 379 E N 1.011 121.240 120.200 0.049 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.120 177.733 176.600 0.022 0.000 0.985 379 E CA 1.340 57.721 56.400 -0.031 0.000 0.801 379 E CB 0.119 29.535 29.700 -0.473 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.443 120.833 120.400 -0.016 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.707 178.058 176.300 0.085 0.000 0.982 380 D CA 0.718 54.724 54.000 0.009 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 0.617 119.363 118.700 0.078 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.026 177.755 175.510 0.365 0.000 1.024 381 N CA 0.304 53.440 53.050 0.144 0.000 0.852 381 N CB -0.182 38.218 38.487 -0.145 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.949 121.223 0.393 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.593 179.416 176.870 -0.079 0.000 1.077 382 L CA 1.432 56.331 54.840 0.098 0.000 0.747 382 L CB -0.380 41.651 42.059 -0.046 0.000 0.896 382 L HN 0.295 nan 8.230 nan 0.000 0.432 383 Q N -0.182 119.657 119.800 0.065 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.312 178.524 176.000 0.353 0.000 0.974 383 Q CA 1.553 57.463 55.803 0.178 0.000 0.840 383 Q CB -0.023 28.813 28.738 0.164 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.300 120.500 0.351 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.141 178.636 176.300 0.325 0.000 1.134 384 R CA 1.507 57.858 56.100 0.418 0.000 0.952 384 R CB -0.308 30.193 30.300 0.335 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.425 120.526 119.914 0.312 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.964 178.295 176.094 0.395 0.000 1.051 385 V CA 1.678 64.163 62.300 0.308 0.000 1.048 385 V CB -0.367 31.654 31.823 0.330 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.175 119.871 119.950 0.159 0.000 2.163 386 F HA -0.173 4.354 4.527 0.000 0.000 0.297 386 F C 2.537 178.410 175.800 0.122 0.000 1.094 386 F CA 1.386 59.453 58.000 0.110 0.000 1.290 386 F CB -0.309 38.784 39.000 0.156 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.202 114.622 114.554 0.450 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.025 176.829 174.700 0.172 0.000 1.039 387 T CA 1.148 63.473 62.100 0.375 0.000 1.142 387 T CB -0.505 68.638 68.868 0.459 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.642 121.642 119.914 0.143 0.000 2.358 388 V HA -0.137 3.983 4.120 0.000 0.000 0.246 388 V C 2.885 178.995 176.094 0.027 0.000 1.047 388 V CA 1.570 63.908 62.300 0.063 0.000 1.035 388 V CB -1.176 30.683 31.823 0.060 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.694 122.142 122.820 0.028 0.000 1.933 389 A HA -0.240 4.080 4.320 0.000 0.000 0.218 389 A C 2.549 180.066 177.584 -0.110 0.000 1.175 389 A CA 2.236 54.243 52.037 -0.050 0.000 0.628 389 A CB -0.728 18.215 19.000 -0.095 0.000 0.814 389 A HN 0.485 nan 8.150 nan 0.000 0.444 390 S N -0.761 114.852 115.700 -0.145 0.000 2.402 390 S HA -0.046 4.424 4.470 0.000 0.000 0.229 390 S C 1.838 176.400 174.600 -0.064 0.000 1.021 390 S CA 1.127 59.201 58.200 -0.210 0.000 0.974 390 S CB -0.505 62.453 63.200 -0.404 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.944 121.517 120.570 0.006 0.000 2.286 391 I HA -0.093 4.077 4.170 0.000 0.000 0.245 391 I C 2.752 178.867 176.117 -0.004 0.000 1.104 391 I CA 1.133 62.465 61.300 0.053 0.000 1.397 391 I CB -0.316 37.725 38.000 0.068 0.000 1.072 391 I HN 0.288 nan 8.210 nan 0.000 0.417 392 R N 0.522 121.005 120.500 -0.029 0.000 2.081 392 R HA -0.184 4.156 4.340 0.000 0.000 0.235 392 R C 2.336 178.607 176.300 -0.048 0.000 1.131 392 R CA 1.791 57.865 56.100 -0.045 0.000 0.960 392 R CB -0.279 29.993 30.300 -0.047 0.000 0.856 392 R HN 0.148 nan 8.270 nan 0.000 0.436 393 S N -0.286 115.376 115.700 -0.064 0.000 2.595 393 S HA -0.054 4.416 4.470 0.000 0.000 0.235 393 S C 1.633 176.202 174.600 -0.052 0.000 0.974 393 S CA 0.705 58.864 58.200 -0.070 0.000 0.942 393 S CB -0.074 63.062 63.200 -0.107 0.000 0.766 393 S HN 0.370 nan 8.310 nan 0.000 0.536 394 M N -0.190 119.388 119.600 -0.037 0.000 2.447 394 M HA 0.167 4.647 4.480 0.000 0.000 0.264 394 M C 1.360 177.643 176.300 -0.028 0.000 1.095 394 M CA 0.987 56.272 55.300 -0.026 0.000 1.125 394 M CB 0.103 32.693 32.600 -0.016 0.000 1.389 394 M HN 0.346 nan 8.290 nan 0.000 0.459 395 L N -2.110 119.095 121.223 -0.030 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.023 176.880 176.870 -0.023 0.000 1.048 395 L CA -0.149 54.676 54.840 -0.024 0.000 0.887 395 L CB 0.975 43.021 42.059 -0.021 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.363 121.260 119.914 -0.028 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.358 175.716 176.094 -0.032 0.000 1.018 396 V CA -0.652 61.633 62.300 -0.025 0.000 0.842 396 V CB 1.748 33.557 31.823 -0.023 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.382 120.400 -0.031 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 397 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543