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 2q2u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAITKPLLAA TLENIEDVQF PCLATPKIDG IRSVKQTQML SRTFKPIRNS DATA SEQUENCE VMNRLLTELL PEGSDGEISI EGATFQDTTS AVMTGHKMYN AKFSYYWFDY DATA SEQUENCE VTDDPLKKYI DRVEDMKNYI TVHPHILEHA QVKIIPLIPV EINNITELLQ DATA SEQUENCE YERDVLSKGF EGVMIRKPDG KYKFGRSTLK EGILLKMKQF KDAEATIISM DATA SEQUENCE TALFKNTNTK TKDNFGYSKR STHKSGKVEE DVMGSIEVDY DGVVFSIGTG DATA SEQUENCE FDADQRRDFW QNKESYIGKM VKFKYFEMGS KDCPRFPVFI GIR 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 1.968 124.813 122.820 0.042 0.000 2.262 2 A HA 0.778 5.090 4.320 -0.015 0.000 0.273 2 A C -0.015 177.578 177.584 0.015 0.000 1.202 2 A CA -0.257 51.796 52.037 0.027 0.000 0.811 2 A CB 0.199 19.211 19.000 0.021 0.000 1.159 2 A HN 0.470 nan 8.150 nan 0.000 0.505 3 I N 0.207 120.774 120.570 -0.005 0.000 2.359 3 I HA 0.145 4.307 4.170 -0.015 0.000 0.284 3 I C 0.985 176.888 176.117 -0.357 0.000 1.018 3 I CA -0.264 60.946 61.300 -0.151 0.000 1.173 3 I CB 1.358 39.437 38.000 0.133 0.000 1.326 3 I HN 0.760 nan 8.210 nan 0.000 0.462 4 T N 4.874 118.749 114.554 -1.131 0.000 2.635 4 T HA -0.160 4.181 4.350 -0.015 0.000 0.267 4 T C 0.547 174.892 174.700 -0.593 0.000 1.040 4 T CA 1.505 63.169 62.100 -0.725 0.000 1.156 4 T CB -0.123 68.263 68.868 -0.804 0.000 0.863 4 T HN 0.641 nan 8.240 nan 0.000 0.430 5 K N 0.836 120.834 120.400 -0.671 0.000 2.523 5 K HA 0.442 4.753 4.320 -0.015 0.000 0.257 5 K C -3.417 173.059 176.600 -0.207 0.000 0.932 5 K CA -2.400 53.414 56.287 -0.788 0.000 0.812 5 K CB 2.093 33.940 32.500 -1.088 0.000 1.326 5 K HN -0.122 nan 8.250 nan 0.000 0.433 6 P HA -0.074 nan 4.420 nan 0.000 0.268 6 P C -0.272 177.139 177.300 0.184 0.000 1.208 6 P CA -0.361 62.931 63.100 0.320 0.000 0.777 6 P CB 0.814 32.728 31.700 0.357 0.000 0.875 7 L N 3.162 124.466 121.223 0.135 0.000 2.367 7 L HA 0.258 4.590 4.340 -0.015 0.000 0.275 7 L C -0.297 176.516 176.870 -0.096 0.000 1.129 7 L CA -0.373 54.356 54.840 -0.184 0.000 0.839 7 L CB -0.075 41.582 42.059 -0.670 0.000 1.133 7 L HN 0.275 nan 8.230 nan 0.000 0.453 8 L N 5.150 126.302 121.223 -0.118 0.000 2.386 8 L HA 0.610 4.942 4.340 -0.015 0.000 0.271 8 L C -0.020 176.763 176.870 -0.146 0.000 0.993 8 L CA -0.624 54.153 54.840 -0.105 0.000 0.819 8 L CB 1.785 43.795 42.059 -0.081 0.000 1.294 8 L HN 0.647 nan 8.230 nan 0.000 0.414 9 A N 1.973 124.698 122.820 -0.159 0.000 2.286 9 A HA 0.837 5.148 4.320 -0.015 0.000 0.286 9 A C 0.004 177.493 177.584 -0.159 0.000 1.097 9 A CA -0.204 51.726 52.037 -0.178 0.000 0.821 9 A CB 1.011 19.890 19.000 -0.203 0.000 1.076 9 A HN 0.799 nan 8.150 nan 0.000 0.490 10 A N 0.433 123.158 122.820 -0.159 0.000 2.312 10 A HA 0.632 4.943 4.320 -0.015 0.000 0.328 10 A C 0.329 177.820 177.584 -0.155 0.000 1.158 10 A CA -0.350 51.599 52.037 -0.148 0.000 0.821 10 A CB 0.213 19.131 19.000 -0.137 0.000 1.170 10 A HN 0.772 nan 8.150 nan 0.000 0.490 11 T N 2.435 116.896 114.554 -0.156 0.000 2.752 11 T HA 0.296 4.637 4.350 -0.015 0.000 0.295 11 T C 0.008 174.616 174.700 -0.152 0.000 0.923 11 T CA 0.266 62.266 62.100 -0.168 0.000 1.112 11 T CB -0.293 68.458 68.868 -0.195 0.000 0.884 11 T HN 0.489 nan 8.240 nan 0.000 0.525 12 L N 4.407 125.545 121.223 -0.141 0.000 2.319 12 L HA 0.317 4.648 4.340 -0.015 0.000 0.280 12 L C 0.866 177.666 176.870 -0.117 0.000 1.099 12 L CA 0.594 55.361 54.840 -0.121 0.000 0.828 12 L CB 0.477 42.472 42.059 -0.107 0.000 1.150 12 L HN 0.681 nan 8.230 nan 0.000 0.442 13 E N 2.456 122.591 120.200 -0.107 0.000 2.288 13 E HA 0.185 4.527 4.350 -0.015 0.000 0.200 13 E C -0.192 176.365 176.600 -0.072 0.000 0.880 13 E CA 0.105 56.443 56.400 -0.104 0.000 0.971 13 E CB 0.395 30.028 29.700 -0.111 0.000 0.954 13 E HN 0.711 nan 8.360 nan 0.000 0.489 14 N N 1.393 120.056 118.700 -0.062 0.000 2.437 14 N HA 0.129 4.861 4.740 -0.015 0.000 0.259 14 N C 0.227 175.720 175.510 -0.028 0.000 0.983 14 N CA -0.250 52.776 53.050 -0.040 0.000 0.937 14 N CB 1.710 40.175 38.487 -0.037 0.000 1.122 14 N HN 0.000 nan 8.380 nan 0.000 0.499 15 I N 2.475 123.041 120.570 -0.007 0.000 2.657 15 I HA -0.221 3.940 4.170 -0.015 0.000 0.261 15 I C 1.581 177.726 176.117 0.047 0.000 1.212 15 I CA 1.592 62.904 61.300 0.021 0.000 1.453 15 I CB -0.108 37.917 38.000 0.042 0.000 1.092 15 I HN 0.601 nan 8.210 nan 0.000 0.452 16 E N -0.178 120.039 120.200 0.029 0.000 2.285 16 E HA -0.150 4.192 4.350 -0.015 0.000 0.194 16 E C 1.208 177.821 176.600 0.021 0.000 0.997 16 E CA 0.814 57.241 56.400 0.044 0.000 0.845 16 E CB -0.093 29.621 29.700 0.022 0.000 0.782 16 E HN 0.566 nan 8.360 nan 0.000 0.491 17 D N 0.671 121.057 120.400 -0.023 0.000 2.348 17 D HA -0.044 4.587 4.640 -0.015 0.000 0.216 17 D C 0.340 176.574 176.300 -0.110 0.000 0.970 17 D CA 0.353 54.318 54.000 -0.058 0.000 0.889 17 D CB 0.233 40.990 40.800 -0.071 0.000 0.912 17 D HN -0.032 nan 8.370 nan 0.000 0.524 18 V N 1.703 121.534 119.914 -0.139 0.000 2.521 18 V HA -0.006 4.105 4.120 -0.015 0.000 0.286 18 V C 0.486 176.262 176.094 -0.530 0.000 1.034 18 V CA -0.008 62.081 62.300 -0.353 0.000 1.045 18 V CB 0.854 32.418 31.823 -0.432 0.000 0.974 18 V HN -0.036 nan 8.190 nan 0.000 0.480 19 Q N 3.541 123.024 119.800 -0.527 0.000 2.230 19 Q HA 0.641 4.973 4.340 -0.015 0.000 0.253 19 Q C -1.157 174.470 176.000 -0.621 0.000 0.919 19 Q CA -0.084 55.485 55.803 -0.391 0.000 0.908 19 Q CB 1.682 30.302 28.738 -0.195 0.000 1.245 19 Q HN 0.644 nan 8.270 nan 0.000 0.437 20 F N 1.520 121.447 119.950 -0.038 0.000 2.561 20 F HA 0.563 5.083 4.527 -0.012 0.000 0.321 20 F C -1.701 174.080 175.800 -0.031 0.000 1.065 20 F CA -2.197 55.782 58.000 -0.037 0.000 0.934 20 F CB 0.644 39.625 39.000 -0.032 0.000 1.215 20 F HN 0.443 nan 8.300 nan 0.000 0.471 21 P HA 0.456 nan 4.420 nan 0.000 0.276 21 P C -1.174 176.142 177.300 0.027 0.000 1.244 21 P CA -0.381 62.813 63.100 0.158 0.000 0.801 21 P CB 1.375 33.130 31.700 0.093 0.000 1.006 22 C N -0.203 119.101 119.300 0.007 0.000 3.090 22 C HA 0.748 5.200 4.460 -0.015 0.000 0.305 22 C C -0.827 174.123 174.990 -0.067 0.000 1.292 22 C CA -1.054 57.910 59.018 -0.090 0.000 1.482 22 C CB 0.490 28.092 27.740 -0.229 0.000 1.897 22 C HN 0.516 nan 8.230 nan 0.000 0.469 23 L N 2.264 123.439 121.223 -0.080 0.000 2.317 23 L HA 0.787 5.119 4.340 -0.015 0.000 0.281 23 L C 0.496 177.278 176.870 -0.147 0.000 1.024 23 L CA -0.156 54.647 54.840 -0.062 0.000 0.810 23 L CB 1.576 43.691 42.059 0.092 0.000 1.240 23 L HN 1.090 nan 8.230 nan 0.000 0.427 24 A N 1.670 124.355 122.820 -0.224 0.000 2.423 24 A HA 0.952 5.263 4.320 -0.015 0.000 0.304 24 A C -0.466 176.981 177.584 -0.228 0.000 1.104 24 A CA -0.379 51.493 52.037 -0.274 0.000 0.757 24 A CB 2.049 20.809 19.000 -0.399 0.000 1.313 24 A HN 0.673 nan 8.150 nan 0.000 0.423 25 T N -1.250 113.283 114.554 -0.036 0.000 2.816 25 T HA 0.803 5.144 4.350 -0.015 0.000 0.299 25 T C -3.354 171.403 174.700 0.095 0.000 1.230 25 T CA -1.701 60.456 62.100 0.095 0.000 1.007 25 T CB 1.867 70.750 68.868 0.026 0.000 1.289 25 T HN 0.465 nan 8.240 nan 0.000 0.508 26 P HA 0.265 nan 4.420 nan 0.000 0.279 26 P C -1.044 176.038 177.300 -0.362 0.000 1.239 26 P CA -0.504 62.374 63.100 -0.370 0.000 0.789 26 P CB 0.818 31.887 31.700 -1.052 0.000 0.933 27 K N 3.742 123.993 120.400 -0.248 0.000 2.253 27 K HA 0.273 4.584 4.320 -0.015 0.000 0.277 27 K C -0.410 176.111 176.600 -0.133 0.000 1.053 27 K CA -0.827 55.351 56.287 -0.182 0.000 0.892 27 K CB 0.084 32.513 32.500 -0.117 0.000 1.102 27 K HN 0.305 nan 8.250 nan 0.000 0.469 28 I N 2.912 123.390 120.570 -0.154 0.000 2.581 28 I HA -0.017 4.144 4.170 -0.015 0.000 0.288 28 I C 0.998 177.151 176.117 0.059 0.000 1.047 28 I CA 0.028 61.278 61.300 -0.082 0.000 1.374 28 I CB 0.738 38.594 38.000 -0.240 0.000 1.423 28 I HN 0.476 nan 8.210 nan 0.000 0.549 29 D N 4.438 124.918 120.400 0.133 0.000 3.072 29 D HA 0.261 4.893 4.640 -0.015 0.000 0.250 29 D C 0.408 176.905 176.300 0.327 0.000 1.304 29 D CA 0.009 54.104 54.000 0.159 0.000 0.861 29 D CB -0.245 40.634 40.800 0.131 0.000 1.062 29 D HN 0.637 nan 8.370 nan 0.000 0.481 30 G N -0.352 108.627 108.800 0.298 0.000 2.940 30 G HA2 0.566 4.517 3.960 -0.015 0.000 0.164 30 G HA3 0.566 4.517 3.960 -0.015 0.000 0.164 30 G C -0.325 174.789 174.900 0.357 0.000 1.326 30 G CA -0.568 44.739 45.100 0.345 0.000 1.020 30 G HN 0.254 nan 8.290 nan 0.000 0.586 31 I N 0.392 121.111 120.570 0.248 0.000 2.436 31 I HA 0.349 4.511 4.170 -0.015 0.000 0.289 31 I C -0.028 176.208 176.117 0.197 0.000 1.010 31 I CA -0.838 60.590 61.300 0.213 0.000 1.098 31 I CB 2.081 40.158 38.000 0.128 0.000 1.266 31 I HN 0.266 nan 8.210 nan 0.000 0.434 32 R N 4.062 124.692 120.500 0.215 0.000 2.570 32 R HA 0.307 4.638 4.340 -0.015 0.000 0.277 32 R C -0.577 175.851 176.300 0.213 0.000 1.039 32 R CA 0.514 56.756 56.100 0.235 0.000 1.065 32 R CB 0.580 31.037 30.300 0.262 0.000 0.964 32 R HN 0.654 nan 8.270 nan 0.000 0.428 33 S N 3.258 119.090 115.700 0.220 0.000 2.652 33 S HA 0.446 4.907 4.470 -0.015 0.000 0.273 33 S C -1.541 173.187 174.600 0.213 0.000 1.172 33 S CA -0.780 57.545 58.200 0.208 0.000 1.009 33 S CB 0.806 64.139 63.200 0.222 0.000 1.094 33 S HN 0.304 nan 8.310 nan 0.000 0.471 34 V N 4.973 124.971 119.914 0.141 0.000 2.630 34 V HA 0.568 4.679 4.120 -0.015 0.000 0.305 34 V C 0.261 176.325 176.094 -0.051 0.000 1.046 34 V CA -0.899 61.464 62.300 0.105 0.000 0.934 34 V CB 1.851 33.780 31.823 0.177 0.000 1.003 34 V HN 0.794 nan 8.190 nan 0.000 0.451 35 K N 3.004 123.365 120.400 -0.064 0.000 2.264 35 K HA 0.424 4.735 4.320 -0.015 0.000 0.277 35 K C -0.860 175.662 176.600 -0.130 0.000 1.067 35 K CA -0.402 55.801 56.287 -0.140 0.000 0.900 35 K CB 0.686 33.073 32.500 -0.189 0.000 1.124 35 K HN 0.639 nan 8.250 nan 0.000 0.469 36 Q N 2.928 122.618 119.800 -0.184 0.000 2.771 36 Q HA 0.202 4.533 4.340 -0.015 0.000 0.247 36 Q C -0.401 175.513 176.000 -0.142 0.000 0.986 36 Q CA 0.072 55.774 55.803 -0.169 0.000 0.713 36 Q CB 1.080 29.641 28.738 -0.294 0.000 1.241 36 Q HN 0.941 nan 8.270 nan 0.000 0.488 37 T N -0.049 114.443 114.554 -0.102 0.000 13.029 37 T HA -0.324 4.018 4.350 -0.015 0.000 0.417 37 T C 0.301 174.940 174.700 -0.101 0.000 1.457 37 T CA 2.192 64.240 62.100 -0.086 0.000 2.388 37 T CB -0.747 68.076 68.868 -0.075 0.000 2.799 37 T HN 0.731 nan 8.240 nan 0.000 0.661 38 Q N 0.335 120.061 119.800 -0.123 0.000 3.156 38 Q HA 0.776 5.107 4.340 -0.015 0.000 0.301 38 Q C -0.829 175.079 176.000 -0.154 0.000 1.026 38 Q CA -1.262 54.466 55.803 -0.125 0.000 0.827 38 Q CB 0.938 29.612 28.738 -0.106 0.000 1.490 38 Q HN 0.250 nan 8.270 nan 0.000 0.492 39 M N 1.848 121.362 119.600 -0.144 0.000 2.108 39 M HA 0.437 4.908 4.480 -0.015 0.000 0.354 39 M C -0.884 175.337 176.300 -0.132 0.000 1.229 39 M CA -0.143 55.072 55.300 -0.143 0.000 1.081 39 M CB 0.393 32.915 32.600 -0.131 0.000 1.606 39 M HN 0.583 nan 8.290 nan 0.000 0.467 40 L N 1.402 122.531 121.223 -0.156 0.000 2.313 40 L HA 0.640 4.971 4.340 -0.015 0.000 0.268 40 L C 0.757 177.614 176.870 -0.021 0.000 1.010 40 L CA -0.761 53.985 54.840 -0.155 0.000 0.814 40 L CB 1.977 43.788 42.059 -0.413 0.000 1.304 40 L HN 0.778 nan 8.230 nan 0.000 0.441 41 S N 0.020 115.753 115.700 0.054 0.000 2.713 41 S HA 0.299 4.761 4.470 -0.015 0.000 0.277 41 S C 0.961 175.728 174.600 0.278 0.000 1.168 41 S CA -0.561 57.724 58.200 0.142 0.000 0.994 41 S CB 1.328 64.598 63.200 0.115 0.000 1.054 41 S HN 0.698 nan 8.310 nan 0.000 0.555 42 R N 0.102 120.770 120.500 0.280 0.000 2.154 42 R HA -0.126 4.205 4.340 -0.015 0.000 0.248 42 R C 1.458 178.030 176.300 0.453 0.000 1.155 42 R CA 1.996 58.300 56.100 0.339 0.000 0.979 42 R CB -1.042 29.406 30.300 0.246 0.000 0.869 42 R HN 0.902 nan 8.270 nan 0.000 0.452 43 T N -3.155 111.634 114.554 0.392 0.000 3.244 43 T HA 0.127 4.468 4.350 -0.015 0.000 0.254 43 T C 0.172 175.067 174.700 0.325 0.000 1.024 43 T CA -0.416 61.930 62.100 0.410 0.000 0.920 43 T CB -0.065 68.943 68.868 0.234 0.000 1.042 43 T HN 0.207 nan 8.240 nan 0.000 0.572 44 F N 1.103 121.141 119.950 0.146 0.000 3.091 44 F HA -0.181 4.333 4.527 -0.023 0.000 0.288 44 F C 0.443 176.208 175.800 -0.058 0.000 0.907 44 F CA 0.121 58.137 58.000 0.027 0.000 1.028 44 F CB -1.996 36.952 39.000 -0.087 0.000 1.022 44 F HN 0.369 nan 8.300 nan 0.000 0.665 45 K N 0.909 121.358 120.400 0.081 0.000 2.166 45 K HA 0.488 4.800 4.320 -0.015 0.000 0.245 45 K C -2.312 174.275 176.600 -0.022 0.000 0.967 45 K CA -1.846 54.447 56.287 0.011 0.000 0.863 45 K CB 1.274 33.787 32.500 0.023 0.000 1.107 45 K HN -0.160 nan 8.250 nan 0.000 0.436 46 P HA 0.079 nan 4.420 nan 0.000 0.276 46 P C -0.331 176.942 177.300 -0.046 0.000 1.230 46 P CA -0.280 62.785 63.100 -0.058 0.000 0.776 46 P CB 0.477 32.142 31.700 -0.059 0.000 0.888 47 I N 4.807 125.342 120.570 -0.058 0.000 2.680 47 I HA -0.032 4.129 4.170 -0.015 0.000 0.286 47 I C 2.216 178.290 176.117 -0.072 0.000 1.144 47 I CA 0.455 61.717 61.300 -0.063 0.000 1.370 47 I CB -0.552 37.396 38.000 -0.086 0.000 1.420 47 I HN 0.436 nan 8.210 nan 0.000 0.540 48 R N 4.092 124.557 120.500 -0.057 0.000 2.136 48 R HA -0.221 4.110 4.340 -0.015 0.000 0.242 48 R C 1.041 177.305 176.300 -0.060 0.000 1.131 48 R CA 1.188 57.260 56.100 -0.046 0.000 0.937 48 R CB -0.439 29.843 30.300 -0.029 0.000 0.863 48 R HN 0.638 nan 8.270 nan 0.000 0.435 49 N N 1.991 120.624 118.700 -0.111 0.000 2.380 49 N HA -0.056 4.675 4.740 -0.015 0.000 0.292 49 N C 0.171 175.593 175.510 -0.147 0.000 1.302 49 N CA 0.350 53.306 53.050 -0.157 0.000 1.007 49 N CB 0.619 38.887 38.487 -0.366 0.000 1.408 49 N HN 0.059 nan 8.380 nan 0.000 0.487 50 S N 2.458 118.118 115.700 -0.067 0.000 2.387 50 S HA -0.138 4.323 4.470 -0.015 0.000 0.230 50 S C 2.001 176.566 174.600 -0.058 0.000 1.035 50 S CA 1.123 59.291 58.200 -0.053 0.000 1.014 50 S CB 0.009 63.199 63.200 -0.017 0.000 0.836 50 S HN 0.500 nan 8.310 nan 0.000 0.466 51 V N 1.922 121.809 119.914 -0.046 0.000 2.287 51 V HA -0.261 3.850 4.120 -0.015 0.000 0.248 51 V C 2.221 178.271 176.094 -0.073 0.000 1.053 51 V CA 1.943 64.234 62.300 -0.015 0.000 1.027 51 V CB -0.696 31.167 31.823 0.066 0.000 0.646 51 V HN 0.470 nan 8.190 nan 0.000 0.447 52 M N -0.234 119.220 119.600 -0.244 0.000 2.064 52 M HA -0.146 4.325 4.480 -0.015 0.000 0.260 52 M C 2.384 178.608 176.300 -0.126 0.000 1.073 52 M CA 1.940 57.074 55.300 -0.276 0.000 1.124 52 M CB -0.782 31.458 32.600 -0.600 0.000 1.326 52 M HN 0.365 nan 8.290 nan 0.000 0.410 53 N N 0.637 119.247 118.700 -0.149 0.000 2.036 53 N HA -0.248 4.483 4.740 -0.015 0.000 0.199 53 N C 1.777 177.228 175.510 -0.097 0.000 1.036 53 N CA 1.725 54.704 53.050 -0.118 0.000 0.870 53 N CB -0.348 38.077 38.487 -0.104 0.000 1.055 53 N HN 0.211 nan 8.380 nan 0.000 0.436 54 R N 0.907 121.365 120.500 -0.070 0.000 2.080 54 R HA -0.083 4.248 4.340 -0.015 0.000 0.236 54 R C 2.551 178.824 176.300 -0.044 0.000 1.137 54 R CA 1.009 57.080 56.100 -0.048 0.000 0.943 54 R CB -0.868 29.418 30.300 -0.022 0.000 0.846 54 R HN 0.327 nan 8.270 nan 0.000 0.431 55 L N 0.730 121.939 121.223 -0.023 0.000 1.989 55 L HA -0.235 4.096 4.340 -0.015 0.000 0.211 55 L C 2.659 179.475 176.870 -0.091 0.000 1.071 55 L CA 1.413 56.241 54.840 -0.020 0.000 0.749 55 L CB -0.479 41.596 42.059 0.026 0.000 0.890 55 L HN 0.231 nan 8.230 nan 0.000 0.431 56 L N -0.951 120.199 121.223 -0.121 0.000 2.127 56 L HA -0.220 4.111 4.340 -0.015 0.000 0.211 56 L C 2.515 179.225 176.870 -0.267 0.000 1.089 56 L CA 1.404 56.091 54.840 -0.256 0.000 0.757 56 L CB -0.747 41.121 42.059 -0.318 0.000 0.899 56 L HN 0.314 nan 8.230 nan 0.000 0.434 57 T N -0.938 113.504 114.554 -0.186 0.000 2.881 57 T HA -0.162 4.180 4.350 -0.015 0.000 0.270 57 T C 1.660 176.281 174.700 -0.132 0.000 1.068 57 T CA 1.182 63.184 62.100 -0.163 0.000 1.131 57 T CB -0.094 68.704 68.868 -0.116 0.000 0.871 57 T HN 0.450 nan 8.240 nan 0.000 0.479 58 E N 0.249 120.389 120.200 -0.099 0.000 2.122 58 E HA 0.034 4.375 4.350 -0.015 0.000 0.190 58 E C 1.913 178.477 176.600 -0.061 0.000 0.977 58 E CA 0.483 56.850 56.400 -0.053 0.000 0.820 58 E CB 0.052 29.748 29.700 -0.007 0.000 0.770 58 E HN 0.252 nan 8.360 nan 0.000 0.462 59 L N 0.579 121.736 121.223 -0.110 0.000 2.071 59 L HA 0.088 4.419 4.340 -0.015 0.000 0.201 59 L C 1.163 177.879 176.870 -0.257 0.000 1.076 59 L CA 0.862 55.624 54.840 -0.129 0.000 0.755 59 L CB -0.969 40.995 42.059 -0.158 0.000 0.915 59 L HN 0.120 nan 8.230 nan 0.000 0.445 60 L N 2.598 123.566 121.223 -0.425 0.000 2.455 60 L HA 0.117 4.448 4.340 -0.015 0.000 0.272 60 L C -1.915 174.648 176.870 -0.512 0.000 1.174 60 L CA -1.324 53.124 54.840 -0.654 0.000 0.869 60 L CB 0.392 41.980 42.059 -0.785 0.000 1.130 60 L HN 0.022 nan 8.230 nan 0.000 0.474 61 P HA 0.054 nan 4.420 nan 0.000 0.278 61 P C -0.687 176.489 177.300 -0.205 0.000 1.238 61 P CA -0.602 62.223 63.100 -0.459 0.000 0.794 61 P CB 0.945 32.072 31.700 -0.954 0.000 0.955 62 E N 2.083 122.239 120.200 -0.072 0.000 2.820 62 E HA 0.153 4.495 4.350 -0.015 0.000 0.251 62 E C 1.073 177.727 176.600 0.090 0.000 0.944 62 E CA 1.734 58.125 56.400 -0.015 0.000 0.955 62 E CB -1.105 28.594 29.700 -0.002 0.000 0.904 62 E HN 0.796 nan 8.360 nan 0.000 0.513 63 G N 3.238 112.076 108.800 0.064 0.000 2.207 63 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.216 63 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.216 63 G C -0.118 174.969 174.900 0.312 0.000 1.053 63 G CA 0.048 45.228 45.100 0.133 0.000 0.764 63 G HN 0.529 nan 8.290 nan 0.000 0.495 64 S N 0.011 115.822 115.700 0.184 0.000 2.462 64 S HA 0.576 5.037 4.470 -0.015 0.000 0.294 64 S C -0.480 174.273 174.600 0.256 0.000 1.144 64 S CA -0.435 57.919 58.200 0.257 0.000 1.088 64 S CB 1.852 64.863 63.200 -0.315 0.000 1.009 64 S HN 0.437 nan 8.310 nan 0.000 0.484 65 D N 1.219 121.849 120.400 0.383 0.000 2.362 65 D HA 0.777 5.408 4.640 -0.015 0.000 0.247 65 D C 0.092 176.167 176.300 -0.374 0.000 1.050 65 D CA 0.035 54.148 54.000 0.188 0.000 0.839 65 D CB 1.490 42.551 40.800 0.436 0.000 1.283 65 D HN 0.686 nan 8.370 nan 0.000 0.477 66 G N 2.065 110.477 108.800 -0.646 0.000 2.341 66 G HA2 0.374 4.325 3.960 -0.015 0.000 0.299 66 G HA3 0.374 4.325 3.960 -0.015 0.000 0.299 66 G C -1.477 173.082 174.900 -0.570 0.000 1.274 66 G CA -0.688 43.631 45.100 -1.302 0.000 0.853 66 G HN 0.384 nan 8.290 nan 0.000 0.493 67 E N -0.530 119.379 120.200 -0.484 0.000 2.293 67 E HA 0.479 4.820 4.350 -0.015 0.000 0.270 67 E C -0.780 175.801 176.600 -0.031 0.000 0.879 67 E CA -0.694 55.672 56.400 -0.057 0.000 0.756 67 E CB 2.810 32.627 29.700 0.194 0.000 1.208 67 E HN 0.368 nan 8.360 nan 0.000 0.428 68 I N 1.752 122.421 120.570 0.165 0.000 2.365 68 I HA 0.221 4.382 4.170 -0.015 0.000 0.291 68 I C 0.158 176.430 176.117 0.258 0.000 1.004 68 I CA -0.043 61.422 61.300 0.275 0.000 1.311 68 I CB 1.301 39.435 38.000 0.223 0.000 1.401 68 I HN 0.229 nan 8.210 nan 0.000 0.491 69 S N 7.169 123.063 115.700 0.323 0.000 2.566 69 S HA 0.495 4.957 4.470 -0.015 0.000 0.273 69 S C -0.896 173.887 174.600 0.305 0.000 1.157 69 S CA -0.740 57.645 58.200 0.309 0.000 0.938 69 S CB 1.076 64.506 63.200 0.384 0.000 1.087 69 S HN 0.357 nan 8.310 nan 0.000 0.474 70 I N 4.508 125.220 120.570 0.237 0.000 2.322 70 I HA 0.289 4.450 4.170 -0.015 0.000 0.292 70 I C 0.752 176.991 176.117 0.204 0.000 1.060 70 I CA -0.302 61.133 61.300 0.225 0.000 1.309 70 I CB 0.469 38.573 38.000 0.174 0.000 1.415 70 I HN 0.688 nan 8.210 nan 0.000 0.492 71 E N 4.376 124.695 120.200 0.199 0.000 2.452 71 E HA 0.116 4.458 4.350 -0.015 0.000 0.261 71 E C 1.347 178.020 176.600 0.122 0.000 0.987 71 E CA 0.889 57.390 56.400 0.168 0.000 0.926 71 E CB 0.627 30.412 29.700 0.142 0.000 0.934 71 E HN 0.892 nan 8.360 nan 0.000 0.452 72 G N 2.379 111.238 108.800 0.098 0.000 2.674 72 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.236 72 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.236 72 G C 0.664 175.607 174.900 0.072 0.000 1.178 72 G CA 0.634 45.775 45.100 0.068 0.000 0.721 72 G HN 0.903 nan 8.290 nan 0.000 0.515 73 A N 0.617 123.492 122.820 0.092 0.000 2.429 73 A HA 0.588 4.899 4.320 -0.015 0.000 0.242 73 A C 1.215 178.857 177.584 0.097 0.000 1.088 73 A CA 1.562 53.651 52.037 0.087 0.000 0.784 73 A CB -0.105 18.952 19.000 0.095 0.000 1.038 73 A HN 2.002 nan 8.150 nan 0.000 0.501 74 T N -1.991 112.616 114.554 0.088 0.000 2.788 74 T HA 0.344 4.685 4.350 -0.015 0.000 0.280 74 T C 0.821 175.617 174.700 0.160 0.000 0.984 74 T CA 0.391 62.559 62.100 0.114 0.000 0.972 74 T CB 0.249 69.170 68.868 0.089 0.000 1.039 74 T HN 0.607 nan 8.240 nan 0.000 0.530 75 F N 1.964 121.942 119.950 0.046 0.000 2.113 75 F HA -0.046 4.466 4.527 -0.025 0.000 0.297 75 F C 2.726 178.557 175.800 0.051 0.000 1.103 75 F CA 1.702 59.737 58.000 0.058 0.000 1.248 75 F CB -0.598 38.436 39.000 0.057 0.000 0.999 75 F HN 0.592 nan 8.300 nan 0.000 0.475 76 Q N 0.135 119.959 119.800 0.040 0.000 2.197 76 Q HA -0.224 4.107 4.340 -0.015 0.000 0.207 76 Q C 1.652 177.596 176.000 -0.094 0.000 0.984 76 Q CA 1.787 57.553 55.803 -0.062 0.000 0.869 76 Q CB -1.098 27.660 28.738 0.033 0.000 0.906 76 Q HN 0.455 nan 8.270 nan 0.000 0.426 77 D N 0.856 121.235 120.400 -0.036 0.000 2.084 77 D HA -0.075 4.556 4.640 -0.015 0.000 0.196 77 D C 1.873 178.139 176.300 -0.055 0.000 0.985 77 D CA 1.829 55.819 54.000 -0.017 0.000 0.826 77 D CB -0.220 40.598 40.800 0.030 0.000 0.978 77 D HN 0.268 nan 8.370 nan 0.000 0.456 78 T N 0.614 115.121 114.554 -0.079 0.000 2.759 78 T HA -0.125 4.216 4.350 -0.015 0.000 0.269 78 T C 1.990 176.565 174.700 -0.210 0.000 1.042 78 T CA 1.676 63.716 62.100 -0.099 0.000 1.140 78 T CB -0.534 68.309 68.868 -0.041 0.000 0.864 78 T HN 0.147 nan 8.240 nan 0.000 0.455 79 T N 1.525 115.859 114.554 -0.367 0.000 2.665 79 T HA -0.157 4.184 4.350 -0.015 0.000 0.268 79 T C 2.304 176.894 174.700 -0.184 0.000 1.035 79 T CA 1.671 63.557 62.100 -0.357 0.000 1.151 79 T CB -0.512 68.095 68.868 -0.435 0.000 0.862 79 T HN 0.458 nan 8.240 nan 0.000 0.438 80 S N 1.055 116.677 115.700 -0.129 0.000 2.387 80 S HA 0.066 4.527 4.470 -0.015 0.000 0.226 80 S C 2.236 176.782 174.600 -0.090 0.000 1.026 80 S CA 0.995 59.158 58.200 -0.061 0.000 0.972 80 S CB -0.459 62.738 63.200 -0.005 0.000 0.814 80 S HN 0.494 nan 8.310 nan 0.000 0.477 81 A N 0.159 122.903 122.820 -0.126 0.000 2.248 81 A HA 0.218 4.529 4.320 -0.015 0.000 0.210 81 A C 1.687 178.993 177.584 -0.464 0.000 1.174 81 A CA 1.144 53.028 52.037 -0.254 0.000 0.750 81 A CB -0.276 18.651 19.000 -0.122 0.000 0.780 81 A HN 0.504 nan 8.150 nan 0.000 0.478 82 V N -1.975 117.761 119.914 -0.296 0.000 3.350 82 V HA 0.049 4.160 4.120 -0.015 0.000 0.246 82 V C 1.742 177.736 176.094 -0.167 0.000 1.363 82 V CA 0.494 62.629 62.300 -0.275 0.000 1.162 82 V CB -0.003 31.702 31.823 -0.197 0.000 0.947 82 V HN 0.407 nan 8.190 nan 0.000 0.454 83 M N 0.441 119.973 119.600 -0.113 0.000 2.561 83 M HA 0.186 4.657 4.480 -0.015 0.000 0.238 83 M C 0.526 176.816 176.300 -0.018 0.000 1.131 83 M CA 0.687 55.954 55.300 -0.055 0.000 1.046 83 M CB -0.686 31.890 32.600 -0.041 0.000 1.532 83 M HN 0.219 nan 8.290 nan 0.000 0.497 84 T N 0.320 114.875 114.554 0.002 0.000 2.829 84 T HA 0.479 4.820 4.350 -0.015 0.000 0.282 84 T C 0.904 175.701 174.700 0.161 0.000 0.990 84 T CA -0.592 61.577 62.100 0.116 0.000 1.028 84 T CB 1.743 70.777 68.868 0.276 0.000 0.951 84 T HN 0.393 nan 8.240 nan 0.000 0.460 85 G N 2.307 111.172 108.800 0.109 0.000 3.102 85 G HA2 0.117 4.068 3.960 -0.015 0.000 0.264 85 G HA3 0.117 4.068 3.960 -0.015 0.000 0.264 85 G C -0.074 174.893 174.900 0.111 0.000 0.788 85 G CA -0.213 44.932 45.100 0.076 0.000 2.029 85 G HN 0.680 nan 8.290 nan 0.000 0.608 86 H N 0.278 119.343 119.070 -0.008 0.000 2.886 86 H HA 0.123 4.671 4.556 -0.013 0.000 0.329 86 H C 1.434 176.776 175.328 0.023 0.000 1.044 86 H CA 0.337 56.404 56.048 0.032 0.000 1.456 86 H CB 1.479 31.305 29.762 0.106 0.000 1.464 86 H HN 0.369 nan 8.280 nan 0.000 0.573 87 K N 1.876 122.319 120.400 0.071 0.000 2.098 87 K HA 0.051 4.363 4.320 -0.015 0.000 0.203 87 K C 0.181 176.830 176.600 0.082 0.000 1.051 87 K CA 0.771 57.087 56.287 0.048 0.000 0.957 87 K CB 0.381 32.884 32.500 0.005 0.000 0.738 87 K HN 0.330 nan 8.250 nan 0.000 0.447 88 M N 0.431 120.094 119.600 0.105 0.000 2.151 88 M HA 0.242 4.714 4.480 -0.015 0.000 0.290 88 M C -2.067 174.363 176.300 0.217 0.000 0.965 88 M CA -0.914 54.460 55.300 0.124 0.000 0.930 88 M CB 1.492 34.128 32.600 0.060 0.000 1.560 88 M HN 0.050 nan 8.290 nan 0.000 0.438 89 Y N 5.280 125.641 120.300 0.101 0.000 2.376 89 Y HA 0.499 5.042 4.550 -0.012 0.000 0.326 89 Y C 0.172 176.118 175.900 0.077 0.000 0.970 89 Y CA -0.203 57.953 58.100 0.094 0.000 1.248 89 Y CB 1.053 39.494 38.460 -0.032 0.000 1.117 89 Y HN 0.834 nan 8.280 nan 0.000 0.476 90 N N 3.659 122.246 118.700 -0.188 0.000 2.402 90 N HA 0.076 4.808 4.740 -0.015 0.000 0.174 90 N C 0.561 176.004 175.510 -0.111 0.000 1.027 90 N CA 0.544 53.546 53.050 -0.080 0.000 0.891 90 N CB 0.117 38.564 38.487 -0.068 0.000 1.016 90 N HN 0.593 nan 8.380 nan 0.000 0.439 91 A N 1.991 124.557 122.820 -0.425 0.000 2.547 91 A HA 0.041 4.352 4.320 -0.015 0.000 0.233 91 A C 0.554 178.272 177.584 0.224 0.000 1.067 91 A CA 0.257 52.176 52.037 -0.196 0.000 0.763 91 A CB 0.273 19.049 19.000 -0.374 0.000 1.007 91 A HN 0.131 nan 8.150 nan 0.000 0.506 92 K N -0.424 120.116 120.400 0.232 0.000 2.107 92 K HA 0.604 4.915 4.320 -0.015 0.000 0.251 92 K C -0.694 176.178 176.600 0.453 0.000 1.012 92 K CA 0.193 56.648 56.287 0.280 0.000 0.920 92 K CB 0.700 33.276 32.500 0.127 0.000 1.033 92 K HN 0.712 nan 8.250 nan 0.000 0.478 93 F N -3.021 116.995 119.950 0.110 0.000 2.746 93 F HA 0.392 4.909 4.527 -0.017 0.000 0.311 93 F C -1.323 174.507 175.800 0.050 0.000 1.135 93 F CA -1.026 57.028 58.000 0.090 0.000 0.954 93 F CB 0.963 40.002 39.000 0.066 0.000 1.276 93 F HN 0.296 nan 8.300 nan 0.000 0.440 94 S N 0.929 116.682 115.700 0.089 0.000 2.664 94 S HA 0.634 5.095 4.470 -0.015 0.000 0.304 94 S C -2.043 172.627 174.600 0.116 0.000 1.099 94 S CA -0.739 57.427 58.200 -0.057 0.000 1.003 94 S CB 1.901 65.052 63.200 -0.081 0.000 1.092 94 S HN 0.782 nan 8.310 nan 0.000 0.525 95 Y N 1.276 121.488 120.300 -0.147 0.000 2.322 95 Y HA 0.448 4.991 4.550 -0.011 0.000 0.324 95 Y C -1.880 173.985 175.900 -0.059 0.000 1.027 95 Y CA -0.892 57.195 58.100 -0.021 0.000 1.179 95 Y CB 0.509 38.926 38.460 -0.071 0.000 1.136 95 Y HN 0.640 nan 8.280 nan 0.000 0.449 96 Y N 5.580 125.699 120.300 -0.301 0.000 2.539 96 Y HA 0.096 4.640 4.550 -0.010 0.000 0.352 96 Y C -0.435 175.304 175.900 -0.267 0.000 1.004 96 Y CA -0.304 57.725 58.100 -0.119 0.000 1.278 96 Y CB 0.203 38.685 38.460 0.037 0.000 1.136 96 Y HN 0.630 nan 8.280 nan 0.000 0.528 97 W N 7.644 128.869 121.300 -0.125 0.000 2.437 97 W HA 0.180 4.827 4.660 -0.021 0.000 0.312 97 W C -0.450 176.083 176.519 0.023 0.000 1.242 97 W CA -1.898 55.391 57.345 -0.093 0.000 1.340 97 W CB -0.081 29.429 29.460 0.084 0.000 1.327 97 W HN 0.562 nan 8.180 nan 0.000 0.476 98 F N 1.696 121.812 119.950 0.278 0.000 2.728 98 F HA 0.405 4.918 4.527 -0.023 0.000 0.314 98 F C -0.203 175.688 175.800 0.153 0.000 1.094 98 F CA -0.634 57.451 58.000 0.142 0.000 1.217 98 F CB -0.137 38.951 39.000 0.146 0.000 1.056 98 F HN 0.022 nan 8.300 nan 0.000 0.577 99 D N -0.796 119.832 120.400 0.379 0.000 2.583 99 D HA 0.320 4.951 4.640 -0.015 0.000 0.248 99 D C -2.287 174.249 176.300 0.393 0.000 1.209 99 D CA -0.320 53.955 54.000 0.458 0.000 0.848 99 D CB 2.619 43.874 40.800 0.758 0.000 1.431 99 D HN -0.068 nan 8.370 nan 0.000 0.436 100 Y N 1.433 121.840 120.300 0.179 0.000 2.313 100 Y HA 0.373 4.913 4.550 -0.017 0.000 0.320 100 Y C -1.760 174.197 175.900 0.095 0.000 1.171 100 Y CA -0.782 57.415 58.100 0.161 0.000 1.093 100 Y CB 1.047 39.522 38.460 0.025 0.000 1.224 100 Y HN 0.088 nan 8.280 nan 0.000 0.421 101 V N 6.922 126.824 119.914 -0.020 0.000 2.277 101 V HA 0.193 4.304 4.120 -0.015 0.000 0.269 101 V C 0.950 176.834 176.094 -0.350 0.000 1.036 101 V CA 0.453 62.632 62.300 -0.202 0.000 0.821 101 V CB 0.585 32.284 31.823 -0.206 0.000 1.052 101 V HN 0.943 nan 8.190 nan 0.000 0.462 102 T N 0.535 114.777 114.554 -0.520 0.000 2.735 102 T HA -0.091 4.250 4.350 -0.015 0.000 0.256 102 T C 0.947 175.539 174.700 -0.180 0.000 1.042 102 T CA 1.512 63.347 62.100 -0.441 0.000 1.147 102 T CB 0.066 68.684 68.868 -0.417 0.000 0.865 102 T HN 0.694 nan 8.240 nan 0.000 0.421 103 D N -0.075 120.249 120.400 -0.127 0.000 3.045 103 D HA 0.076 4.707 4.640 -0.015 0.000 0.196 103 D C -0.235 176.049 176.300 -0.026 0.000 1.520 103 D CA -0.277 53.690 54.000 -0.055 0.000 1.466 103 D CB -0.552 40.225 40.800 -0.037 0.000 1.152 103 D HN 0.268 nan 8.370 nan 0.000 0.254 104 D N 2.602 122.985 120.400 -0.027 0.000 2.316 104 D HA 0.167 4.798 4.640 -0.015 0.000 0.245 104 D C -1.568 174.722 176.300 -0.017 0.000 1.171 104 D CA -1.918 52.075 54.000 -0.011 0.000 0.856 104 D CB 1.811 42.605 40.800 -0.011 0.000 1.090 104 D HN -0.037 nan 8.370 nan 0.000 0.476 105 P HA 0.008 nan 4.420 nan 0.000 0.252 105 P C 0.768 178.034 177.300 -0.056 0.000 1.265 105 P CA 0.298 63.374 63.100 -0.041 0.000 0.775 105 P CB 0.208 31.830 31.700 -0.130 0.000 1.128 106 L N -1.300 119.900 121.223 -0.039 0.000 2.766 106 L HA 0.252 4.583 4.340 -0.015 0.000 0.242 106 L C 1.192 178.056 176.870 -0.009 0.000 1.136 106 L CA -0.282 54.537 54.840 -0.036 0.000 0.933 106 L CB 0.151 42.186 42.059 -0.041 0.000 1.241 106 L HN -0.115 nan 8.230 nan 0.000 0.522 107 K N 2.214 122.615 120.400 0.002 0.000 2.379 107 K HA 0.123 4.435 4.320 -0.015 0.000 0.284 107 K C -0.096 176.522 176.600 0.030 0.000 1.044 107 K CA -0.331 55.959 56.287 0.006 0.000 0.974 107 K CB 0.634 33.129 32.500 -0.007 0.000 0.962 107 K HN -0.032 nan 8.250 nan 0.000 0.474 108 K N 3.399 123.814 120.400 0.024 0.000 2.550 108 K HA -0.191 4.121 4.320 -0.015 0.000 0.280 108 K C 0.758 177.404 176.600 0.076 0.000 0.987 108 K CA 0.203 56.519 56.287 0.048 0.000 1.048 108 K CB 0.095 32.611 32.500 0.027 0.000 0.879 108 K HN 0.500 nan 8.250 nan 0.000 0.491 109 Y N 4.716 125.013 120.300 -0.005 0.000 2.062 109 Y HA -0.338 4.205 4.550 -0.011 0.000 0.276 109 Y C 1.603 177.504 175.900 0.002 0.000 1.189 109 Y CA 2.225 60.328 58.100 0.005 0.000 1.130 109 Y CB -0.306 38.142 38.460 -0.020 0.000 0.959 109 Y HN 0.625 nan 8.280 nan 0.000 0.499 110 I N -1.243 119.259 120.570 -0.114 0.000 2.194 110 I HA -0.339 3.822 4.170 -0.015 0.000 0.246 110 I C 1.927 177.933 176.117 -0.184 0.000 1.093 110 I CA 2.031 63.212 61.300 -0.198 0.000 1.355 110 I CB -0.848 37.117 38.000 -0.058 0.000 1.046 110 I HN 0.180 nan 8.210 nan 0.000 0.413 111 D N 1.334 121.674 120.400 -0.099 0.000 2.117 111 D HA -0.113 4.518 4.640 -0.015 0.000 0.198 111 D C 2.416 178.666 176.300 -0.084 0.000 0.982 111 D CA 1.129 55.087 54.000 -0.070 0.000 0.828 111 D CB -0.257 40.523 40.800 -0.033 0.000 0.967 111 D HN 0.461 nan 8.370 nan 0.000 0.464 112 R N 0.671 121.116 120.500 -0.093 0.000 2.120 112 R HA -0.067 4.264 4.340 -0.015 0.000 0.234 112 R C 2.433 178.663 176.300 -0.116 0.000 1.123 112 R CA 0.586 56.648 56.100 -0.064 0.000 0.975 112 R CB -0.418 29.894 30.300 0.021 0.000 0.866 112 R HN 0.126 nan 8.270 nan 0.000 0.446 113 V N 1.087 120.832 119.914 -0.281 0.000 2.307 113 V HA -0.213 3.898 4.120 -0.015 0.000 0.245 113 V C 2.252 178.238 176.094 -0.181 0.000 1.045 113 V CA 1.914 64.026 62.300 -0.314 0.000 1.024 113 V CB -0.466 31.083 31.823 -0.457 0.000 0.651 113 V HN 0.226 nan 8.190 nan 0.000 0.449 114 E N 0.921 121.042 120.200 -0.132 0.000 2.070 114 E HA -0.262 4.079 4.350 -0.015 0.000 0.197 114 E C 1.724 178.320 176.600 -0.006 0.000 1.004 114 E CA 1.949 58.311 56.400 -0.063 0.000 0.805 114 E CB -0.407 29.265 29.700 -0.046 0.000 0.744 114 E HN 0.640 nan 8.360 nan 0.000 0.451 115 D N -0.751 119.664 120.400 0.024 0.000 2.149 115 D HA -0.162 4.469 4.640 -0.015 0.000 0.198 115 D C 1.849 178.299 176.300 0.251 0.000 0.990 115 D CA 1.200 55.284 54.000 0.139 0.000 0.839 115 D CB -0.165 40.689 40.800 0.090 0.000 0.948 115 D HN 0.268 nan 8.370 nan 0.000 0.460 116 M N 0.116 119.760 119.600 0.073 0.000 2.156 116 M HA -0.140 4.332 4.480 -0.015 0.000 0.264 116 M C 1.586 177.781 176.300 -0.176 0.000 1.067 116 M CA 1.410 56.538 55.300 -0.288 0.000 1.131 116 M CB 0.160 32.325 32.600 -0.725 0.000 1.368 116 M HN -0.162 nan 8.290 nan 0.000 0.416 117 K N 0.182 120.522 120.400 -0.100 0.000 2.057 117 K HA -0.133 4.178 4.320 -0.015 0.000 0.207 117 K C 1.564 178.194 176.600 0.050 0.000 1.049 117 K CA 1.986 58.253 56.287 -0.032 0.000 0.931 117 K CB -0.500 31.978 32.500 -0.037 0.000 0.714 117 K HN 0.544 nan 8.250 nan 0.000 0.440 118 N N 0.146 118.896 118.700 0.084 0.000 2.058 118 N HA -0.217 4.514 4.740 -0.015 0.000 0.191 118 N C 1.838 177.455 175.510 0.179 0.000 1.037 118 N CA 1.105 54.223 53.050 0.114 0.000 0.848 118 N CB -0.249 38.313 38.487 0.125 0.000 1.021 118 N HN 0.153 nan 8.380 nan 0.000 0.422 119 Y N 1.927 122.321 120.300 0.156 0.000 2.193 119 Y HA -0.220 4.323 4.550 -0.012 0.000 0.285 119 Y C 1.945 177.996 175.900 0.252 0.000 1.166 119 Y CA 1.399 59.649 58.100 0.250 0.000 1.181 119 Y CB -0.210 38.401 38.460 0.252 0.000 0.976 119 Y HN 0.083 nan 8.280 nan 0.000 0.520 120 I N -1.079 119.649 120.570 0.262 0.000 2.179 120 I HA -0.338 3.823 4.170 -0.015 0.000 0.242 120 I C 2.181 178.309 176.117 0.019 0.000 1.088 120 I CA 1.795 63.185 61.300 0.149 0.000 1.357 120 I CB -0.844 37.243 38.000 0.144 0.000 1.051 120 I HN 0.157 nan 8.210 nan 0.000 0.409 121 T N 0.648 115.212 114.554 0.017 0.000 2.737 121 T HA -0.144 4.198 4.350 -0.015 0.000 0.269 121 T C 1.881 176.527 174.700 -0.091 0.000 1.040 121 T CA 1.447 63.534 62.100 -0.023 0.000 1.142 121 T CB -0.394 68.470 68.868 -0.007 0.000 0.861 121 T HN 0.163 nan 8.240 nan 0.000 0.456 122 V N 0.350 120.172 119.914 -0.153 0.000 2.719 122 V HA -0.010 4.102 4.120 -0.015 0.000 0.252 122 V C 0.607 176.306 176.094 -0.657 0.000 1.065 122 V CA 1.172 63.247 62.300 -0.376 0.000 1.086 122 V CB -0.586 30.974 31.823 -0.437 0.000 0.700 122 V HN 0.593 nan 8.190 nan 0.000 0.467 123 H N -1.530 117.337 119.070 -0.339 0.000 2.535 123 H HA 0.297 4.845 4.556 -0.014 0.000 0.232 123 H C -2.071 172.883 175.328 -0.623 0.000 1.405 123 H CA -1.675 54.030 56.048 -0.572 0.000 1.224 123 H CB 0.375 29.694 29.762 -0.738 0.000 1.763 123 H HN 0.191 nan 8.280 nan 0.000 0.529 124 P HA -0.262 nan 4.420 nan 0.000 0.217 124 P C 1.543 178.786 177.300 -0.095 0.000 1.148 124 P CA 1.407 64.449 63.100 -0.098 0.000 0.828 124 P CB 0.100 31.793 31.700 -0.012 0.000 0.783 125 H N -0.169 118.922 119.070 0.034 0.000 2.457 125 H HA -0.123 4.425 4.556 -0.014 0.000 0.297 125 H C 1.866 177.220 175.328 0.044 0.000 1.092 125 H CA 1.430 57.494 56.048 0.027 0.000 1.309 125 H CB -1.519 28.252 29.762 0.015 0.000 1.382 125 H HN 0.253 nan 8.280 nan 0.000 0.535 126 I N -0.230 120.257 120.570 -0.139 0.000 2.264 126 I HA -0.200 3.961 4.170 -0.015 0.000 0.248 126 I C 1.889 178.019 176.117 0.021 0.000 1.111 126 I CA 1.394 62.680 61.300 -0.023 0.000 1.382 126 I CB -0.581 37.379 38.000 -0.067 0.000 1.060 126 I HN 0.046 nan 8.210 nan 0.000 0.418 127 L N 1.051 122.286 121.223 0.020 0.000 2.645 127 L HA 0.138 4.469 4.340 -0.015 0.000 0.235 127 L C 1.272 178.165 176.870 0.038 0.000 1.150 127 L CA 0.236 55.097 54.840 0.034 0.000 0.911 127 L CB -0.474 41.613 42.059 0.046 0.000 1.077 127 L HN 0.324 nan 8.230 nan 0.000 0.438 128 E N -2.182 118.052 120.200 0.057 0.000 2.601 128 E HA 0.095 4.436 4.350 -0.015 0.000 0.219 128 E C 0.260 176.899 176.600 0.065 0.000 0.964 128 E CA -0.161 56.272 56.400 0.054 0.000 1.050 128 E CB 0.243 29.974 29.700 0.052 0.000 1.068 128 E HN 0.273 nan 8.360 nan 0.000 0.496 129 H N 1.146 120.208 119.070 -0.013 0.000 3.038 129 H HA 0.041 4.589 4.556 -0.013 0.000 0.338 129 H C 1.155 176.463 175.328 -0.034 0.000 1.041 129 H CA 0.944 56.978 56.048 -0.025 0.000 1.394 129 H CB 1.100 30.826 29.762 -0.060 0.000 1.357 129 H HN 0.073 nan 8.280 nan 0.000 0.600 130 A N 4.094 126.939 122.820 0.041 0.000 1.972 130 A HA -0.168 4.144 4.320 -0.015 0.000 0.219 130 A C 2.284 179.995 177.584 0.212 0.000 1.169 130 A CA 1.829 53.926 52.037 0.100 0.000 0.635 130 A CB -0.193 18.802 19.000 -0.009 0.000 0.810 130 A HN 0.860 nan 8.150 nan 0.000 0.446 131 Q N -0.888 119.182 119.800 0.451 0.000 2.389 131 Q HA 0.156 4.487 4.340 -0.015 0.000 0.198 131 Q C -0.216 175.661 176.000 -0.205 0.000 0.967 131 Q CA 0.363 56.236 55.803 0.116 0.000 0.863 131 Q CB 0.427 29.259 28.738 0.156 0.000 0.987 131 Q HN 0.310 nan 8.270 nan 0.000 0.557 132 V N 3.263 122.831 119.914 -0.577 0.000 2.439 132 V HA 0.136 4.247 4.120 -0.015 0.000 0.271 132 V C -0.126 175.701 176.094 -0.445 0.000 1.040 132 V CA 0.119 61.894 62.300 -0.875 0.000 1.002 132 V CB 0.758 31.991 31.823 -0.983 0.000 1.000 132 V HN 0.162 nan 8.190 nan 0.000 0.477 133 K N 6.234 126.411 120.400 -0.371 0.000 2.268 133 K HA 0.468 4.779 4.320 -0.015 0.000 0.276 133 K C -0.621 175.874 176.600 -0.174 0.000 1.080 133 K CA -0.520 55.655 56.287 -0.187 0.000 0.910 133 K CB 0.557 32.979 32.500 -0.130 0.000 1.163 133 K HN 0.644 nan 8.250 nan 0.000 0.465 134 I N 6.402 126.909 120.570 -0.105 0.000 2.352 134 I HA 0.173 4.334 4.170 -0.015 0.000 0.290 134 I C -0.057 176.056 176.117 -0.006 0.000 1.036 134 I CA -0.455 60.828 61.300 -0.028 0.000 1.336 134 I CB 0.801 38.793 38.000 -0.013 0.000 1.407 134 I HN 0.473 nan 8.210 nan 0.000 0.497 135 I N 8.844 129.382 120.570 -0.053 0.000 2.390 135 I HA 0.305 4.466 4.170 -0.015 0.000 0.283 135 I C -2.424 173.771 176.117 0.130 0.000 1.016 135 I CA -1.971 59.293 61.300 -0.059 0.000 1.151 135 I CB 1.304 39.065 38.000 -0.399 0.000 1.293 135 I HN 0.243 nan 8.210 nan 0.000 0.458 136 P HA 0.187 nan 4.420 nan 0.000 0.276 136 P C -0.556 176.835 177.300 0.152 0.000 1.243 136 P CA -0.092 63.111 63.100 0.171 0.000 0.768 136 P CB 0.556 32.315 31.700 0.099 0.000 0.856 137 L N 5.040 126.371 121.223 0.180 0.000 2.397 137 L HA 0.262 4.594 4.340 -0.015 0.000 0.263 137 L C 0.130 177.073 176.870 0.122 0.000 1.136 137 L CA -0.681 54.273 54.840 0.190 0.000 1.019 137 L CB -0.098 42.123 42.059 0.268 0.000 1.352 137 L HN 0.211 nan 8.230 nan 0.000 0.420 138 I N 4.456 125.070 120.570 0.074 0.000 2.436 138 I HA 0.169 4.331 4.170 -0.015 0.000 0.289 138 I C -1.384 174.767 176.117 0.057 0.000 1.083 138 I CA -2.232 59.085 61.300 0.028 0.000 1.372 138 I CB -0.125 37.881 38.000 0.010 0.000 1.408 138 I HN 0.287 nan 8.210 nan 0.000 0.516 139 P HA 0.104 nan 4.420 nan 0.000 0.270 139 P C -0.507 176.792 177.300 -0.002 0.000 1.227 139 P CA -0.059 63.084 63.100 0.073 0.000 0.788 139 P CB 1.129 32.960 31.700 0.219 0.000 0.926 140 V N 1.004 120.859 119.914 -0.099 0.000 2.628 140 V HA 0.248 4.359 4.120 -0.015 0.000 0.306 140 V C 0.498 176.506 176.094 -0.144 0.000 1.045 140 V CA -0.701 61.519 62.300 -0.133 0.000 0.905 140 V CB 1.456 33.128 31.823 -0.251 0.000 0.997 140 V HN 0.561 nan 8.190 nan 0.000 0.436 141 E N 2.719 122.875 120.200 -0.073 0.000 2.180 141 E HA 0.365 4.706 4.350 -0.015 0.000 0.283 141 E C -1.311 175.265 176.600 -0.039 0.000 1.061 141 E CA -0.475 55.900 56.400 -0.042 0.000 0.861 141 E CB 0.822 30.516 29.700 -0.010 0.000 1.056 141 E HN 0.418 nan 8.360 nan 0.000 0.407 142 I N 4.694 125.253 120.570 -0.018 0.000 2.354 142 I HA 0.120 4.281 4.170 -0.015 0.000 0.292 142 I C 0.755 176.972 176.117 0.167 0.000 0.989 142 I CA -0.212 61.119 61.300 0.051 0.000 1.188 142 I CB 1.433 39.472 38.000 0.064 0.000 1.342 142 I HN 0.502 nan 8.210 nan 0.000 0.457 143 N N 5.033 123.787 118.700 0.089 0.000 2.282 143 N HA 0.133 4.864 4.740 -0.015 0.000 0.185 143 N C -0.501 174.845 175.510 -0.274 0.000 1.099 143 N CA 0.178 53.250 53.050 0.037 0.000 0.878 143 N CB 0.307 38.784 38.487 -0.018 0.000 0.993 143 N HN 0.750 nan 8.380 nan 0.000 0.481 144 N N -0.583 117.815 118.700 -0.502 0.000 3.043 144 N HA 0.106 4.837 4.740 -0.015 0.000 0.243 144 N C 0.527 175.643 175.510 -0.656 0.000 1.347 144 N CA -0.506 51.878 53.050 -1.110 0.000 0.896 144 N CB 0.810 38.959 38.487 -0.564 0.000 1.501 144 N HN -0.262 nan 8.380 nan 0.000 0.504 145 I N 0.553 120.752 120.570 -0.618 0.000 2.182 145 I HA -0.376 3.785 4.170 -0.015 0.000 0.248 145 I C 2.069 178.169 176.117 -0.027 0.000 1.073 145 I CA 2.244 63.505 61.300 -0.066 0.000 1.335 145 I CB -0.624 37.361 38.000 -0.025 0.000 1.031 145 I HN 0.637 nan 8.210 nan 0.000 0.420 146 T N 0.228 114.730 114.554 -0.087 0.000 2.622 146 T HA -0.211 4.130 4.350 -0.015 0.000 0.266 146 T C 1.758 176.459 174.700 0.002 0.000 1.047 146 T CA 1.715 63.793 62.100 -0.036 0.000 1.159 146 T CB -0.348 68.487 68.868 -0.054 0.000 0.863 146 T HN 0.455 nan 8.240 nan 0.000 0.422 147 E N 0.771 120.963 120.200 -0.013 0.000 2.097 147 E HA -0.123 4.218 4.350 -0.015 0.000 0.196 147 E C 2.298 178.961 176.600 0.105 0.000 1.000 147 E CA 0.807 57.230 56.400 0.039 0.000 0.804 147 E CB -0.366 29.344 29.700 0.018 0.000 0.740 147 E HN 0.371 nan 8.360 nan 0.000 0.454 148 L N 1.010 122.309 121.223 0.128 0.000 1.955 148 L HA -0.248 4.083 4.340 -0.015 0.000 0.213 148 L C 2.503 179.478 176.870 0.175 0.000 1.072 148 L CA 1.315 56.265 54.840 0.184 0.000 0.755 148 L CB -0.325 41.873 42.059 0.231 0.000 0.888 148 L HN 0.211 nan 8.230 nan 0.000 0.432 149 L N -0.543 120.751 121.223 0.119 0.000 2.089 149 L HA -0.306 4.025 4.340 -0.015 0.000 0.213 149 L C 2.609 179.531 176.870 0.087 0.000 1.079 149 L CA 1.519 56.412 54.840 0.089 0.000 0.758 149 L CB -0.658 41.435 42.059 0.057 0.000 0.891 149 L HN 0.454 nan 8.230 nan 0.000 0.433 150 Q N -0.338 119.520 119.800 0.096 0.000 2.050 150 Q HA -0.254 4.077 4.340 -0.015 0.000 0.202 150 Q C 2.119 178.190 176.000 0.117 0.000 0.980 150 Q CA 1.797 57.653 55.803 0.089 0.000 0.840 150 Q CB -0.527 28.262 28.738 0.085 0.000 0.898 150 Q HN 0.467 nan 8.270 nan 0.000 0.424 151 Y N 1.093 121.417 120.300 0.041 0.000 2.165 151 Y HA -0.223 4.317 4.550 -0.018 0.000 0.286 151 Y C 2.124 178.055 175.900 0.051 0.000 1.155 151 Y CA 2.247 60.375 58.100 0.046 0.000 1.164 151 Y CB -0.249 38.236 38.460 0.042 0.000 0.978 151 Y HN 0.364 nan 8.280 nan 0.000 0.513 152 E N -0.191 120.054 120.200 0.075 0.000 2.058 152 E HA -0.264 4.078 4.350 -0.015 0.000 0.194 152 E C 2.383 178.963 176.600 -0.033 0.000 0.997 152 E CA 1.383 57.788 56.400 0.009 0.000 0.801 152 E CB -0.139 29.600 29.700 0.066 0.000 0.746 152 E HN 0.447 nan 8.360 nan 0.000 0.450 153 R N 0.477 120.972 120.500 -0.008 0.000 2.091 153 R HA -0.149 4.183 4.340 -0.015 0.000 0.238 153 R C 2.032 178.309 176.300 -0.039 0.000 1.136 153 R CA 1.637 57.730 56.100 -0.012 0.000 0.959 153 R CB -0.230 30.073 30.300 0.004 0.000 0.856 153 R HN 0.347 nan 8.270 nan 0.000 0.437 154 D N 0.235 120.590 120.400 -0.074 0.000 2.081 154 D HA -0.153 4.478 4.640 -0.015 0.000 0.194 154 D C 2.063 178.310 176.300 -0.088 0.000 0.986 154 D CA 1.920 55.867 54.000 -0.090 0.000 0.837 154 D CB -0.555 40.168 40.800 -0.128 0.000 0.985 154 D HN 0.160 nan 8.370 nan 0.000 0.448 155 V N 0.099 119.896 119.914 -0.196 0.000 2.380 155 V HA -0.249 3.862 4.120 -0.015 0.000 0.251 155 V C 2.623 178.801 176.094 0.140 0.000 1.063 155 V CA 1.396 63.717 62.300 0.036 0.000 1.055 155 V CB -1.140 30.599 31.823 -0.139 0.000 0.657 155 V HN 0.123 nan 8.190 nan 0.000 0.455 156 L N 1.713 122.952 121.223 0.027 0.000 2.017 156 L HA -0.138 4.193 4.340 -0.015 0.000 0.208 156 L C 3.087 179.937 176.870 -0.034 0.000 1.073 156 L CA 2.104 56.955 54.840 0.019 0.000 0.745 156 L CB -0.859 41.205 42.059 0.008 0.000 0.894 156 L HN 0.636 nan 8.230 nan 0.000 0.432 157 S N -0.221 115.456 115.700 -0.038 0.000 2.400 157 S HA -0.218 4.244 4.470 -0.015 0.000 0.232 157 S C 1.731 176.278 174.600 -0.088 0.000 1.025 157 S CA 1.047 59.216 58.200 -0.052 0.000 0.993 157 S CB -0.384 62.795 63.200 -0.035 0.000 0.808 157 S HN 0.386 nan 8.310 nan 0.000 0.478 158 K N 1.101 121.437 120.400 -0.107 0.000 2.505 158 K HA 0.238 4.550 4.320 -0.015 0.000 0.192 158 K C 0.875 177.181 176.600 -0.490 0.000 1.025 158 K CA 0.321 56.474 56.287 -0.224 0.000 1.086 158 K CB -0.399 32.020 32.500 -0.135 0.000 0.840 158 K HN 0.587 nan 8.250 nan 0.000 0.514 159 G N 1.625 110.224 108.800 -0.334 0.000 2.289 159 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.280 159 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.280 159 G C -0.323 174.333 174.900 -0.406 0.000 1.089 159 G CA -0.302 44.600 45.100 -0.329 0.000 0.939 159 G HN 0.228 nan 8.290 nan 0.000 0.499 160 F N -1.120 118.819 119.950 -0.018 0.000 2.523 160 F HA 0.509 5.025 4.527 -0.019 0.000 0.329 160 F C 1.514 177.336 175.800 0.036 0.000 1.061 160 F CA -0.610 57.381 58.000 -0.015 0.000 0.967 160 F CB 1.351 40.321 39.000 -0.051 0.000 1.218 160 F HN 0.138 nan 8.300 nan 0.000 0.480 161 E N 0.796 121.174 120.200 0.296 0.000 2.110 161 E HA 0.096 4.437 4.350 -0.015 0.000 0.193 161 E C 0.758 177.518 176.600 0.267 0.000 0.988 161 E CA 1.112 57.692 56.400 0.299 0.000 0.804 161 E CB 0.161 29.970 29.700 0.182 0.000 0.745 161 E HN 0.868 nan 8.360 nan 0.000 0.458 162 G N -0.879 108.011 108.800 0.150 0.000 2.441 162 G HA2 0.268 4.219 3.960 -0.015 0.000 0.225 162 G HA3 0.268 4.219 3.960 -0.015 0.000 0.225 162 G C -1.715 173.204 174.900 0.030 0.000 1.200 162 G CA -0.141 45.014 45.100 0.092 0.000 0.947 162 G HN 0.218 nan 8.290 nan 0.000 0.484 163 V N 0.648 120.571 119.914 0.015 0.000 2.841 163 V HA 0.765 4.876 4.120 -0.015 0.000 0.310 163 V C -1.039 175.034 176.094 -0.034 0.000 1.090 163 V CA -0.963 61.356 62.300 0.032 0.000 0.930 163 V CB 1.812 33.730 31.823 0.158 0.000 1.014 163 V HN 0.700 nan 8.190 nan 0.000 0.425 164 M N 7.015 126.569 119.600 -0.077 0.000 2.129 164 M HA 0.545 5.017 4.480 -0.015 0.000 0.348 164 M C -0.577 175.617 176.300 -0.175 0.000 1.116 164 M CA -0.259 54.941 55.300 -0.167 0.000 1.022 164 M CB 0.758 33.204 32.600 -0.258 0.000 1.599 164 M HN 0.458 nan 8.290 nan 0.000 0.449 165 I N 4.185 124.639 120.570 -0.193 0.000 2.321 165 I HA 0.450 4.611 4.170 -0.015 0.000 0.291 165 I C 0.277 176.227 176.117 -0.278 0.000 0.998 165 I CA -0.507 60.664 61.300 -0.215 0.000 1.227 165 I CB 1.058 38.942 38.000 -0.194 0.000 1.368 165 I HN 0.553 nan 8.210 nan 0.000 0.466 166 R N 4.259 124.567 120.500 -0.321 0.000 2.854 166 R HA 0.482 4.814 4.340 -0.015 0.000 0.271 166 R C -0.717 175.418 176.300 -0.274 0.000 0.996 166 R CA -1.176 54.692 56.100 -0.386 0.000 0.961 166 R CB 2.518 32.387 30.300 -0.719 0.000 1.182 166 R HN 0.447 nan 8.270 nan 0.000 0.479 167 K N 2.254 122.517 120.400 -0.228 0.000 2.258 167 K HA 0.191 4.502 4.320 -0.015 0.000 0.284 167 K C -1.922 174.646 176.600 -0.053 0.000 1.051 167 K CA -1.751 54.455 56.287 -0.136 0.000 0.923 167 K CB 1.159 33.587 32.500 -0.120 0.000 1.046 167 K HN 0.105 nan 8.250 nan 0.000 0.474 168 P HA -0.259 nan 4.420 nan 0.000 0.217 168 P C 0.295 177.650 177.300 0.091 0.000 1.162 168 P CA 1.606 64.755 63.100 0.082 0.000 0.901 168 P CB 0.095 31.819 31.700 0.039 0.000 0.793 169 D N -1.293 119.128 120.400 0.034 0.000 2.355 169 D HA 0.013 4.644 4.640 -0.015 0.000 0.218 169 D C 1.093 177.407 176.300 0.024 0.000 1.004 169 D CA 0.162 54.178 54.000 0.027 0.000 0.880 169 D CB -0.905 39.897 40.800 0.003 0.000 0.911 169 D HN 0.041 nan 8.370 nan 0.000 0.528 170 G N 1.568 110.373 108.800 0.009 0.000 2.460 170 G HA2 0.027 3.978 3.960 -0.015 0.000 0.230 170 G HA3 0.027 3.978 3.960 -0.015 0.000 0.230 170 G C 0.250 175.158 174.900 0.012 0.000 1.248 170 G CA -0.071 45.015 45.100 -0.024 0.000 0.863 170 G HN 0.473 nan 8.290 nan 0.000 0.549 171 K N 0.041 120.425 120.400 -0.026 0.000 2.240 171 K HA 0.438 4.749 4.320 -0.015 0.000 0.237 171 K C -0.789 175.804 176.600 -0.012 0.000 1.027 171 K CA -1.083 55.199 56.287 -0.009 0.000 0.937 171 K CB 1.189 33.655 32.500 -0.056 0.000 1.171 171 K HN 0.391 nan 8.250 nan 0.000 0.479 172 Y N 1.441 121.687 120.300 -0.089 0.000 2.724 172 Y HA 0.149 4.692 4.550 -0.013 0.000 0.332 172 Y C -0.092 175.675 175.900 -0.221 0.000 1.276 172 Y CA -0.481 57.579 58.100 -0.067 0.000 1.597 172 Y CB 0.189 38.656 38.460 0.011 0.000 1.584 172 Y HN 0.563 nan 8.280 nan 0.000 0.478 173 K N 4.292 124.567 120.400 -0.207 0.000 2.451 173 K HA -0.001 4.311 4.320 -0.015 0.000 0.280 173 K C -0.777 175.809 176.600 -0.023 0.000 1.020 173 K CA 0.076 56.252 56.287 -0.185 0.000 1.008 173 K CB 0.241 32.654 32.500 -0.145 0.000 0.917 173 K HN 0.643 nan 8.250 nan 0.000 0.478 174 F N 4.145 124.131 119.950 0.060 0.000 2.659 174 F HA 0.233 4.748 4.527 -0.020 0.000 0.360 174 F C 1.176 176.941 175.800 -0.059 0.000 1.218 174 F CA -0.066 57.956 58.000 0.038 0.000 1.317 174 F CB 0.354 39.371 39.000 0.028 0.000 1.697 174 F HN 0.801 nan 8.300 nan 0.000 0.637 175 G N 1.159 110.005 108.800 0.077 0.000 2.327 175 G HA2 0.134 4.085 3.960 -0.015 0.000 0.291 175 G HA3 0.134 4.085 3.960 -0.015 0.000 0.291 175 G C -1.847 173.013 174.900 -0.066 0.000 1.290 175 G CA -1.319 43.771 45.100 -0.017 0.000 0.857 175 G HN 0.285 nan 8.290 nan 0.000 0.520 176 R N 0.560 121.011 120.500 -0.082 0.000 2.267 176 R HA 0.529 4.861 4.340 -0.015 0.000 0.319 176 R C 0.886 177.122 176.300 -0.107 0.000 1.067 176 R CA 0.302 56.340 56.100 -0.103 0.000 0.936 176 R CB 0.629 30.865 30.300 -0.105 0.000 1.006 176 R HN 0.730 nan 8.270 nan 0.000 0.452 177 S N 2.754 118.377 115.700 -0.129 0.000 2.569 177 S HA -0.001 4.460 4.470 -0.015 0.000 0.274 177 S C 0.143 174.672 174.600 -0.118 0.000 1.353 177 S CA 0.143 58.265 58.200 -0.131 0.000 1.023 177 S CB 0.525 63.629 63.200 -0.160 0.000 0.876 177 S HN 0.727 nan 8.310 nan 0.000 0.540 178 T N 2.327 116.816 114.554 -0.109 0.000 2.948 178 T HA 0.454 4.795 4.350 -0.015 0.000 0.285 178 T C 1.165 175.800 174.700 -0.108 0.000 1.019 178 T CA -0.788 61.252 62.100 -0.100 0.000 1.013 178 T CB 0.957 69.774 68.868 -0.084 0.000 1.117 178 T HN 0.484 nan 8.240 nan 0.000 0.533 179 L N 0.998 122.159 121.223 -0.103 0.000 1.970 179 L HA 0.017 4.349 4.340 -0.015 0.000 0.212 179 L C 2.461 179.269 176.870 -0.103 0.000 1.071 179 L CA 1.901 56.677 54.840 -0.106 0.000 0.751 179 L CB -1.017 40.985 42.059 -0.096 0.000 0.889 179 L HN 0.639 nan 8.230 nan 0.000 0.432 180 K N 0.055 120.403 120.400 -0.087 0.000 2.044 180 K HA -0.211 4.101 4.320 -0.015 0.000 0.210 180 K C 2.026 178.574 176.600 -0.087 0.000 1.049 180 K CA 1.850 58.089 56.287 -0.080 0.000 0.927 180 K CB -0.468 31.993 32.500 -0.065 0.000 0.713 180 K HN 0.553 nan 8.250 nan 0.000 0.443 181 E N -0.345 119.801 120.200 -0.090 0.000 2.130 181 E HA -0.154 4.188 4.350 -0.015 0.000 0.196 181 E C 0.888 177.421 176.600 -0.112 0.000 0.998 181 E CA 0.875 57.218 56.400 -0.094 0.000 0.806 181 E CB -0.217 29.425 29.700 -0.097 0.000 0.738 181 E HN 0.521 nan 8.360 nan 0.000 0.459 182 G N 0.949 109.672 108.800 -0.129 0.000 2.323 182 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.292 182 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.292 182 G C 0.619 175.417 174.900 -0.169 0.000 1.040 182 G CA 0.600 45.607 45.100 -0.155 0.000 0.942 182 G HN 0.277 nan 8.290 nan 0.000 0.506 183 I N -1.365 119.103 120.570 -0.171 0.000 2.429 183 I HA 0.268 4.430 4.170 -0.015 0.000 0.247 183 I C 1.291 177.256 176.117 -0.253 0.000 1.099 183 I CA 0.808 61.992 61.300 -0.193 0.000 1.422 183 I CB 0.162 38.055 38.000 -0.177 0.000 1.112 183 I HN 0.269 nan 8.210 nan 0.000 0.430 184 L N 1.918 122.995 121.223 -0.244 0.000 2.528 184 L HA 0.482 4.814 4.340 -0.015 0.000 0.267 184 L C -1.548 175.184 176.870 -0.230 0.000 0.961 184 L CA -0.418 54.258 54.840 -0.275 0.000 0.866 184 L CB 2.023 43.905 42.059 -0.296 0.000 1.248 184 L HN 0.023 nan 8.230 nan 0.000 0.404 185 L N 4.623 125.710 121.223 -0.226 0.000 2.346 185 L HA 0.540 4.871 4.340 -0.015 0.000 0.274 185 L C -0.528 176.232 176.870 -0.183 0.000 1.007 185 L CA -0.834 53.891 54.840 -0.192 0.000 0.818 185 L CB 2.282 44.233 42.059 -0.179 0.000 1.284 185 L HN 0.532 nan 8.230 nan 0.000 0.424 186 K N 2.791 123.091 120.400 -0.167 0.000 2.240 186 K HA 0.587 4.898 4.320 -0.015 0.000 0.271 186 K C -0.887 175.638 176.600 -0.124 0.000 1.018 186 K CA -0.578 55.617 56.287 -0.155 0.000 0.874 186 K CB 2.250 34.649 32.500 -0.169 0.000 1.098 186 K HN 0.547 nan 8.250 nan 0.000 0.458 187 M N 3.787 123.333 119.600 -0.090 0.000 2.036 187 M HA 0.275 4.747 4.480 -0.015 0.000 0.337 187 M C -1.530 174.763 176.300 -0.012 0.000 1.012 187 M CA -0.354 54.917 55.300 -0.048 0.000 0.962 187 M CB 0.835 33.424 32.600 -0.019 0.000 1.423 187 M HN 0.682 nan 8.290 nan 0.000 0.405 188 K N 2.465 122.865 120.400 -0.000 0.000 2.316 188 K HA 0.390 4.701 4.320 -0.015 0.000 0.251 188 K C -1.267 175.465 176.600 0.220 0.000 0.934 188 K CA -0.670 55.659 56.287 0.070 0.000 0.802 188 K CB 2.006 34.459 32.500 -0.079 0.000 1.171 188 K HN 0.444 nan 8.250 nan 0.000 0.426 189 Q N 3.162 123.155 119.800 0.322 0.000 2.430 189 Q HA 0.297 4.628 4.340 -0.015 0.000 0.245 189 Q C -1.272 174.965 176.000 0.396 0.000 1.021 189 Q CA -0.276 55.701 55.803 0.291 0.000 0.867 189 Q CB 0.217 29.051 28.738 0.160 0.000 1.210 189 Q HN 0.328 nan 8.270 nan 0.000 0.487 190 F N 1.390 121.391 119.950 0.085 0.000 2.390 190 F HA 0.418 4.922 4.527 -0.040 0.000 0.307 190 F C 0.645 176.375 175.800 -0.116 0.000 1.227 190 F CA -0.300 57.727 58.000 0.045 0.000 1.179 190 F CB 0.657 39.668 39.000 0.019 0.000 1.280 190 F HN 0.254 nan 8.300 nan 0.000 0.548 191 K N 0.900 121.204 120.400 -0.159 0.000 2.378 191 K HA 0.248 4.560 4.320 -0.015 0.000 0.252 191 K C -1.386 175.052 176.600 -0.269 0.000 0.931 191 K CA -0.759 55.359 56.287 -0.281 0.000 0.794 191 K CB 1.248 33.446 32.500 -0.504 0.000 1.181 191 K HN 0.506 nan 8.250 nan 0.000 0.425 192 D N 1.455 121.749 120.400 -0.177 0.000 2.329 192 D HA 0.539 5.170 4.640 -0.015 0.000 0.246 192 D C -0.349 175.798 176.300 -0.255 0.000 1.111 192 D CA 0.124 53.999 54.000 -0.209 0.000 0.941 192 D CB 1.815 42.536 40.800 -0.131 0.000 1.169 192 D HN 0.704 nan 8.370 nan 0.000 0.441 193 A N 0.985 123.542 122.820 -0.439 0.000 2.457 193 A HA 0.543 4.855 4.320 -0.015 0.000 0.305 193 A C -1.579 175.791 177.584 -0.356 0.000 1.110 193 A CA -0.725 51.078 52.037 -0.390 0.000 0.616 193 A CB 1.355 19.998 19.000 -0.595 0.000 1.371 193 A HN 0.503 nan 8.150 nan 0.000 0.525 194 E N -1.209 119.030 120.200 0.064 0.000 2.366 194 E HA 0.653 4.995 4.350 -0.015 0.000 0.278 194 E C -0.617 176.344 176.600 0.602 0.000 0.923 194 E CA -0.542 56.056 56.400 0.329 0.000 0.761 194 E CB 2.407 32.236 29.700 0.215 0.000 1.231 194 E HN 1.342 nan 8.360 nan 0.000 0.443 195 A N 0.907 124.027 122.820 0.500 0.000 2.564 195 A HA 0.800 5.111 4.320 -0.015 0.000 0.288 195 A C -1.040 176.664 177.584 0.199 0.000 1.164 195 A CA -0.708 51.539 52.037 0.350 0.000 0.712 195 A CB 1.928 21.010 19.000 0.137 0.000 1.303 195 A HN 0.405 nan 8.150 nan 0.000 0.418 196 T N 1.570 116.198 114.554 0.122 0.000 2.770 196 T HA 0.500 4.841 4.350 -0.015 0.000 0.283 196 T C 0.092 174.819 174.700 0.044 0.000 0.988 196 T CA -0.062 62.092 62.100 0.090 0.000 0.957 196 T CB 0.352 69.265 68.868 0.075 0.000 0.930 196 T HN 0.441 nan 8.240 nan 0.000 0.443 197 I N 4.044 124.653 120.570 0.065 0.000 2.710 197 I HA 0.092 4.254 4.170 -0.015 0.000 0.286 197 I C 1.426 177.555 176.117 0.019 0.000 1.181 197 I CA 0.302 61.627 61.300 0.041 0.000 1.430 197 I CB 0.468 38.510 38.000 0.071 0.000 1.367 197 I HN 0.749 nan 8.210 nan 0.000 0.577 198 I N 1.588 122.157 120.570 -0.002 0.000 4.526 198 I HA 0.309 4.470 4.170 -0.015 0.000 0.330 198 I C 0.238 176.354 176.117 -0.002 0.000 1.323 198 I CA -0.113 61.185 61.300 -0.002 0.000 1.218 198 I CB 0.542 38.537 38.000 -0.009 0.000 1.233 198 I HN 0.615 nan 8.210 nan 0.000 0.430 199 S N 0.356 116.056 115.700 0.001 0.000 2.627 199 S HA 0.652 5.113 4.470 -0.015 0.000 0.268 199 S C -1.060 173.558 174.600 0.030 0.000 1.130 199 S CA -0.937 57.270 58.200 0.011 0.000 0.819 199 S CB 1.678 64.888 63.200 0.017 0.000 1.100 199 S HN 0.196 nan 8.310 nan 0.000 0.465 200 M N 0.774 120.412 119.600 0.064 0.000 2.658 200 M HA 0.672 5.144 4.480 -0.015 0.000 0.295 200 M C -1.147 175.295 176.300 0.238 0.000 1.248 200 M CA -0.501 54.882 55.300 0.139 0.000 0.843 200 M CB 2.715 35.425 32.600 0.182 0.000 1.749 200 M HN 0.800 nan 8.290 nan 0.000 0.464 201 T N 0.788 115.487 114.554 0.242 0.000 2.912 201 T HA 0.640 4.981 4.350 -0.015 0.000 0.299 201 T C -0.617 174.071 174.700 -0.020 0.000 1.052 201 T CA -0.648 61.566 62.100 0.191 0.000 0.996 201 T CB 1.895 70.832 68.868 0.116 0.000 1.070 201 T HN 0.740 nan 8.240 nan 0.000 0.465 202 A N 2.921 125.592 122.820 -0.250 0.000 2.406 202 A HA 0.572 4.884 4.320 -0.015 0.000 0.243 202 A C 0.209 177.485 177.584 -0.513 0.000 1.082 202 A CA -0.454 51.083 52.037 -0.834 0.000 0.786 202 A CB 0.129 18.557 19.000 -0.953 0.000 1.029 202 A HN 0.707 nan 8.150 nan 0.000 0.495 203 L N 0.834 121.676 121.223 -0.635 0.000 2.395 203 L HA 0.542 4.873 4.340 -0.015 0.000 0.269 203 L C -1.270 175.321 176.870 -0.464 0.000 1.133 203 L CA 0.295 54.918 54.840 -0.361 0.000 0.812 203 L CB 0.480 42.334 42.059 -0.342 0.000 1.125 203 L HN 0.600 nan 8.230 nan 0.000 0.452 204 F N 3.375 123.236 119.950 -0.148 0.000 2.536 204 F HA 0.349 4.866 4.527 -0.016 0.000 0.322 204 F C 0.170 175.925 175.800 -0.074 0.000 1.144 204 F CA -0.777 57.159 58.000 -0.105 0.000 0.924 204 F CB 1.462 40.414 39.000 -0.079 0.000 1.181 204 F HN 0.372 nan 8.300 nan 0.000 0.438 205 K N 2.546 122.985 120.400 0.065 0.000 2.312 205 K HA 0.191 4.502 4.320 -0.015 0.000 0.287 205 K C -0.190 176.454 176.600 0.074 0.000 1.062 205 K CA -0.327 55.984 56.287 0.039 0.000 0.934 205 K CB 0.427 32.923 32.500 -0.007 0.000 1.027 205 K HN 0.524 nan 8.250 nan 0.000 0.478 206 N N 3.077 121.813 118.700 0.060 0.000 2.508 206 N HA -0.017 4.714 4.740 -0.015 0.000 0.253 206 N C -0.053 175.482 175.510 0.042 0.000 1.145 206 N CA -0.204 52.880 53.050 0.057 0.000 0.973 206 N CB 0.624 39.141 38.487 0.050 0.000 1.305 206 N HN 0.634 nan 8.380 nan 0.000 0.506 207 T N -0.485 114.095 114.554 0.042 0.000 3.317 207 T HA 0.141 4.482 4.350 -0.015 0.000 0.250 207 T C 0.525 175.238 174.700 0.022 0.000 1.106 207 T CA -0.513 61.603 62.100 0.028 0.000 0.986 207 T CB -0.516 68.366 68.868 0.024 0.000 1.010 207 T HN 0.228 nan 8.240 nan 0.000 0.560 208 N N 2.603 121.320 118.700 0.029 0.000 2.416 208 N HA 0.071 4.803 4.740 -0.015 0.000 0.246 208 N C 0.009 175.524 175.510 0.008 0.000 1.260 208 N CA 0.299 53.359 53.050 0.017 0.000 0.897 208 N CB 0.589 39.098 38.487 0.037 0.000 1.110 208 N HN 0.277 nan 8.380 nan 0.000 0.439 209 T N 1.790 116.339 114.554 -0.009 0.000 2.822 209 T HA -0.091 4.250 4.350 -0.015 0.000 0.288 209 T C 0.826 175.530 174.700 0.006 0.000 0.991 209 T CA 0.459 62.556 62.100 -0.006 0.000 1.176 209 T CB 0.125 68.981 68.868 -0.020 0.000 0.951 209 T HN 0.253 nan 8.240 nan 0.000 0.526 210 K N 3.086 123.492 120.400 0.011 0.000 2.339 210 K HA 0.293 4.604 4.320 -0.015 0.000 0.286 210 K C 0.692 177.303 176.600 0.019 0.000 1.050 210 K CA -0.298 56.001 56.287 0.020 0.000 0.956 210 K CB 0.425 32.938 32.500 0.021 0.000 0.990 210 K HN 0.835 nan 8.250 nan 0.000 0.475 211 T N 0.775 115.345 114.554 0.026 0.000 2.565 211 T HA 0.514 4.855 4.350 -0.015 0.000 0.266 211 T C -0.960 173.759 174.700 0.032 0.000 0.905 211 T CA -0.798 61.316 62.100 0.022 0.000 1.122 211 T CB 1.132 70.009 68.868 0.015 0.000 1.437 211 T HN 0.378 nan 8.240 nan 0.000 0.506 212 K N 1.025 121.438 120.400 0.023 0.000 2.295 212 K HA 0.630 4.941 4.320 -0.015 0.000 0.239 212 K C -0.922 175.686 176.600 0.014 0.000 0.991 212 K CA -0.749 55.552 56.287 0.024 0.000 0.845 212 K CB 1.421 33.922 32.500 0.002 0.000 1.197 212 K HN 0.897 nan 8.250 nan 0.000 0.441 213 D N -0.801 119.604 120.400 0.009 0.000 2.585 213 D HA 0.192 4.823 4.640 -0.015 0.000 0.254 213 D C 0.090 176.313 176.300 -0.128 0.000 1.067 213 D CA -0.448 53.537 54.000 -0.025 0.000 1.090 213 D CB 0.570 41.397 40.800 0.045 0.000 1.408 213 D HN 0.324 nan 8.370 nan 0.000 0.554 214 N N -0.524 118.027 118.700 -0.249 0.000 2.314 214 N HA -0.156 4.575 4.740 -0.015 0.000 0.191 214 N C 1.065 176.226 175.510 -0.582 0.000 1.007 214 N CA 1.307 54.083 53.050 -0.457 0.000 0.883 214 N CB -0.203 37.878 38.487 -0.676 0.000 0.969 214 N HN 0.430 nan 8.380 nan 0.000 0.441 215 F N -1.616 118.232 119.950 -0.171 0.000 2.724 215 F HA 0.305 4.818 4.527 -0.022 0.000 0.306 215 F C 1.685 177.203 175.800 -0.471 0.000 1.100 215 F CA 0.099 57.886 58.000 -0.355 0.000 1.255 215 F CB 0.734 39.456 39.000 -0.463 0.000 1.072 215 F HN -0.007 nan 8.300 nan 0.000 0.589 216 G N -0.015 108.673 108.800 -0.188 0.000 2.148 216 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.203 216 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.203 216 G C -0.174 174.663 174.900 -0.105 0.000 0.993 216 G CA -0.652 44.351 45.100 -0.163 0.000 0.661 216 G HN 0.362 nan 8.290 nan 0.000 0.518 217 Y N 0.887 121.240 120.300 0.088 0.000 2.335 217 Y HA 0.572 5.113 4.550 -0.015 0.000 0.323 217 Y C 1.338 177.268 175.900 0.049 0.000 1.224 217 Y CA -0.300 57.841 58.100 0.069 0.000 1.241 217 Y CB 1.436 39.950 38.460 0.090 0.000 1.235 217 Y HN 0.168 nan 8.280 nan 0.000 0.492 218 S N 3.111 118.948 115.700 0.228 0.000 2.575 218 S HA -0.028 4.433 4.470 -0.015 0.000 0.295 218 S C -0.450 174.217 174.600 0.112 0.000 1.267 218 S CA -0.130 58.144 58.200 0.124 0.000 1.074 218 S CB -0.153 63.097 63.200 0.083 0.000 0.829 218 S HN 0.625 nan 8.310 nan 0.000 0.497 219 K N 4.435 124.885 120.400 0.084 0.000 2.471 219 K HA 0.484 4.795 4.320 -0.015 0.000 0.252 219 K C -1.015 175.617 176.600 0.055 0.000 0.938 219 K CA -0.768 55.563 56.287 0.073 0.000 0.796 219 K CB 0.919 33.462 32.500 0.070 0.000 1.161 219 K HN 0.745 nan 8.250 nan 0.000 0.425 220 R N 1.692 122.224 120.500 0.054 0.000 2.744 220 R HA 0.297 4.628 4.340 -0.015 0.000 0.279 220 R C -0.477 175.861 176.300 0.063 0.000 0.977 220 R CA -0.917 55.213 56.100 0.049 0.000 0.906 220 R CB 2.062 32.388 30.300 0.043 0.000 1.197 220 R HN 0.554 nan 8.270 nan 0.000 0.463 221 S N -0.148 115.598 115.700 0.075 0.000 2.606 221 S HA 0.055 4.516 4.470 -0.015 0.000 0.257 221 S C 0.934 175.617 174.600 0.139 0.000 1.327 221 S CA 0.156 58.438 58.200 0.137 0.000 0.984 221 S CB 0.547 63.865 63.200 0.196 0.000 0.941 221 S HN 0.740 nan 8.310 nan 0.000 0.576 222 T N -0.244 114.405 114.554 0.158 0.000 3.252 222 T HA 0.313 4.654 4.350 -0.015 0.000 0.286 222 T C -0.266 174.456 174.700 0.038 0.000 1.013 222 T CA -0.341 61.798 62.100 0.065 0.000 0.914 222 T CB -0.517 68.353 68.868 0.003 0.000 1.131 222 T HN 0.575 nan 8.240 nan 0.000 0.529 223 H N 1.961 121.024 119.070 -0.011 0.000 3.004 223 H HA 0.256 4.803 4.556 -0.015 0.000 0.316 223 H C 1.549 176.861 175.328 -0.026 0.000 1.014 223 H CA -0.144 55.894 56.048 -0.017 0.000 1.454 223 H CB 0.958 30.716 29.762 -0.008 0.000 1.472 223 H HN -0.035 nan 8.280 nan 0.000 0.571 224 K N 2.474 122.890 120.400 0.028 0.000 2.360 224 K HA -0.152 4.160 4.320 -0.015 0.000 0.201 224 K C 1.490 178.108 176.600 0.029 0.000 1.046 224 K CA 0.997 57.273 56.287 -0.018 0.000 0.940 224 K CB 0.118 32.582 32.500 -0.061 0.000 0.748 224 K HN 0.568 nan 8.250 nan 0.000 0.465 225 S N -0.260 115.485 115.700 0.075 0.000 2.359 225 S HA -0.150 4.312 4.470 -0.015 0.000 0.223 225 S C 1.652 176.285 174.600 0.054 0.000 1.039 225 S CA 1.561 59.798 58.200 0.062 0.000 1.042 225 S CB -0.343 62.896 63.200 0.065 0.000 0.915 225 S HN 0.530 nan 8.310 nan 0.000 0.439 226 G N 1.675 110.511 108.800 0.061 0.000 3.474 226 G HA2 0.167 4.119 3.960 -0.015 0.000 0.269 226 G HA3 0.167 4.119 3.960 -0.015 0.000 0.269 226 G C -0.121 174.819 174.900 0.067 0.000 1.339 226 G CA -0.263 44.868 45.100 0.051 0.000 1.258 226 G HN 0.095 nan 8.290 nan 0.000 0.560 227 K N 1.615 122.065 120.400 0.083 0.000 2.414 227 K HA 0.257 4.568 4.320 -0.015 0.000 0.251 227 K C -0.085 176.663 176.600 0.246 0.000 1.037 227 K CA -0.493 55.879 56.287 0.143 0.000 0.980 227 K CB 1.802 34.331 32.500 0.049 0.000 1.280 227 K HN 0.141 nan 8.250 nan 0.000 0.451 228 V N -0.352 119.669 119.914 0.177 0.000 2.498 228 V HA 0.291 4.403 4.120 -0.015 0.000 0.279 228 V C 0.416 176.507 176.094 -0.005 0.000 1.048 228 V CA -0.832 61.528 62.300 0.099 0.000 0.967 228 V CB 1.195 33.030 31.823 0.021 0.000 0.988 228 V HN 0.632 nan 8.190 nan 0.000 0.473 229 E N 3.353 123.449 120.200 -0.173 0.000 2.299 229 E HA 0.145 4.487 4.350 -0.015 0.000 0.272 229 E C -0.157 176.134 176.600 -0.514 0.000 1.043 229 E CA -0.376 55.583 56.400 -0.735 0.000 0.895 229 E CB 0.576 29.922 29.700 -0.589 0.000 1.011 229 E HN 0.790 nan 8.360 nan 0.000 0.432 230 E N 3.011 122.852 120.200 -0.599 0.000 2.318 230 E HA 0.035 4.376 4.350 -0.015 0.000 0.265 230 E C -0.605 175.691 176.600 -0.508 0.000 1.069 230 E CA -0.235 55.913 56.400 -0.419 0.000 0.893 230 E CB 1.167 30.656 29.700 -0.352 0.000 1.076 230 E HN 0.521 nan 8.360 nan 0.000 0.414 231 D N 1.136 121.326 120.400 -0.348 0.000 3.060 231 D HA 0.154 4.786 4.640 -0.015 0.000 0.245 231 D C -0.842 175.192 176.300 -0.443 0.000 1.274 231 D CA -0.107 53.701 54.000 -0.319 0.000 0.864 231 D CB -0.300 40.465 40.800 -0.058 0.000 1.073 231 D HN 0.178 nan 8.370 nan 0.000 0.473 232 V N -2.738 116.684 119.914 -0.820 0.000 3.178 232 V HA 0.450 4.561 4.120 -0.015 0.000 0.302 232 V C -0.212 175.414 176.094 -0.781 0.000 1.262 232 V CA -1.275 60.673 62.300 -0.588 0.000 1.030 232 V CB 1.714 33.389 31.823 -0.247 0.000 1.074 232 V HN -0.014 nan 8.190 nan 0.000 0.438 233 M N 2.181 121.618 119.600 -0.271 0.000 2.249 233 M HA 0.395 4.866 4.480 -0.015 0.000 0.340 233 M C 0.897 176.991 176.300 -0.343 0.000 1.166 233 M CA 1.331 56.513 55.300 -0.198 0.000 1.115 233 M CB 0.957 33.562 32.600 0.008 0.000 1.606 233 M HN 1.192 nan 8.290 nan 0.000 0.448 234 G N 2.655 111.275 108.800 -0.300 0.000 2.739 234 G HA2 0.188 4.140 3.960 -0.015 0.000 0.200 234 G HA3 0.188 4.140 3.960 -0.015 0.000 0.200 234 G C -0.126 174.643 174.900 -0.218 0.000 1.069 234 G CA 0.599 45.559 45.100 -0.233 0.000 0.768 234 G HN 0.855 nan 8.290 nan 0.000 0.565 235 S N -0.623 114.961 115.700 -0.192 0.000 2.587 235 S HA 0.661 5.122 4.470 -0.015 0.000 0.269 235 S C -1.293 173.245 174.600 -0.103 0.000 1.154 235 S CA -0.878 57.236 58.200 -0.144 0.000 0.824 235 S CB 1.432 64.621 63.200 -0.018 0.000 1.118 235 S HN 0.849 nan 8.310 nan 0.000 0.462 236 I N -1.598 118.939 120.570 -0.055 0.000 2.534 236 I HA 0.636 4.798 4.170 -0.015 0.000 0.288 236 I C -0.555 175.543 176.117 -0.032 0.000 1.077 236 I CA -0.672 60.621 61.300 -0.011 0.000 1.051 236 I CB 1.851 39.873 38.000 0.036 0.000 1.234 236 I HN 0.823 nan 8.210 nan 0.000 0.425 237 E N 5.236 125.413 120.200 -0.038 0.000 2.338 237 E HA 0.527 4.869 4.350 -0.015 0.000 0.272 237 E C -0.820 175.693 176.600 -0.144 0.000 1.029 237 E CA -0.592 55.752 56.400 -0.094 0.000 0.872 237 E CB 1.544 31.220 29.700 -0.041 0.000 1.015 237 E HN 0.637 nan 8.360 nan 0.000 0.417 238 V N 0.807 120.538 119.914 -0.305 0.000 3.078 238 V HA 0.486 4.597 4.120 -0.015 0.000 0.311 238 V C -0.964 174.960 176.094 -0.282 0.000 1.138 238 V CA -1.102 61.023 62.300 -0.291 0.000 1.007 238 V CB 2.036 33.636 31.823 -0.372 0.000 1.045 238 V HN 0.617 nan 8.190 nan 0.000 0.432 239 D N 1.592 121.930 120.400 -0.104 0.000 2.441 239 D HA 0.275 4.906 4.640 -0.015 0.000 0.231 239 D C -1.340 175.036 176.300 0.127 0.000 1.073 239 D CA -0.266 53.735 54.000 0.002 0.000 0.850 239 D CB 1.120 41.934 40.800 0.023 0.000 1.062 239 D HN 0.697 nan 8.370 nan 0.000 0.524 240 Y N 4.007 124.342 120.300 0.059 0.000 2.691 240 Y HA 0.258 4.800 4.550 -0.012 0.000 0.338 240 Y C 0.029 176.023 175.900 0.156 0.000 1.148 240 Y CA -1.218 57.000 58.100 0.196 0.000 1.430 240 Y CB -0.407 38.309 38.460 0.426 0.000 1.303 240 Y HN 0.443 nan 8.280 nan 0.000 0.499 241 D N 3.960 124.353 120.400 -0.012 0.000 2.740 241 D HA -0.179 4.452 4.640 -0.015 0.000 0.231 241 D C 1.066 177.303 176.300 -0.105 0.000 1.194 241 D CA 2.124 56.051 54.000 -0.121 0.000 0.673 241 D CB -0.951 39.680 40.800 -0.282 0.000 0.995 241 D HN 1.083 nan 8.370 nan 0.000 0.411 242 G N -1.780 107.009 108.800 -0.019 0.000 2.604 242 G HA2 -0.242 3.710 3.960 -0.015 0.000 0.205 242 G HA3 -0.242 3.710 3.960 -0.015 0.000 0.205 242 G C 0.318 175.240 174.900 0.037 0.000 1.186 242 G CA -0.058 45.040 45.100 -0.003 0.000 0.753 242 G HN 0.983 nan 8.290 nan 0.000 0.526 243 V N 1.812 121.768 119.914 0.070 0.000 2.775 243 V HA 0.603 4.714 4.120 -0.015 0.000 0.299 243 V C 0.698 176.925 176.094 0.221 0.000 1.062 243 V CA -0.438 61.951 62.300 0.148 0.000 1.063 243 V CB 1.644 33.580 31.823 0.188 0.000 0.994 243 V HN 0.508 nan 8.190 nan 0.000 0.483 244 V N 5.232 125.264 119.914 0.196 0.000 2.604 244 V HA 0.783 4.895 4.120 -0.015 0.000 0.305 244 V C -0.495 175.742 176.094 0.238 0.000 1.043 244 V CA -0.381 61.994 62.300 0.125 0.000 0.888 244 V CB 1.324 33.174 31.823 0.046 0.000 0.995 244 V HN 0.896 nan 8.190 nan 0.000 0.429 245 F N 1.344 121.285 119.950 -0.016 0.000 2.773 245 F HA 0.758 5.277 4.527 -0.013 0.000 0.314 245 F C -0.611 175.168 175.800 -0.034 0.000 1.160 245 F CA -0.824 57.159 58.000 -0.029 0.000 0.920 245 F CB 1.335 40.302 39.000 -0.056 0.000 1.323 245 F HN 0.247 nan 8.300 nan 0.000 0.457 246 S N 0.914 116.691 115.700 0.127 0.000 2.654 246 S HA 0.799 5.261 4.470 -0.015 0.000 0.283 246 S C -0.781 173.903 174.600 0.141 0.000 1.180 246 S CA -0.695 57.525 58.200 0.033 0.000 1.021 246 S CB 1.142 64.381 63.200 0.065 0.000 1.018 246 S HN 0.515 nan 8.310 nan 0.000 0.532 247 I N 1.418 122.046 120.570 0.096 0.000 2.500 247 I HA 0.400 4.561 4.170 -0.015 0.000 0.286 247 I C 0.692 176.974 176.117 0.275 0.000 1.063 247 I CA -0.420 61.016 61.300 0.226 0.000 1.062 247 I CB 1.902 40.043 38.000 0.235 0.000 1.223 247 I HN 0.844 nan 8.210 nan 0.000 0.435 248 G N 3.002 111.967 108.800 0.276 0.000 3.342 248 G HA2 0.103 4.054 3.960 -0.015 0.000 0.252 248 G HA3 0.103 4.054 3.960 -0.015 0.000 0.252 248 G C 0.193 175.278 174.900 0.308 0.000 1.011 248 G CA 0.168 45.389 45.100 0.202 0.000 0.869 248 G HN 0.466 nan 8.290 nan 0.000 0.514 249 T N -1.451 113.313 114.554 0.349 0.000 2.950 249 T HA 0.524 4.865 4.350 -0.015 0.000 0.288 249 T C 1.178 175.982 174.700 0.172 0.000 1.035 249 T CA 0.877 63.128 62.100 0.252 0.000 1.028 249 T CB 1.151 70.118 68.868 0.165 0.000 1.109 249 T HN 1.115 nan 8.240 nan 0.000 0.514 250 G N 1.199 110.038 108.800 0.064 0.000 2.175 250 G HA2 -0.164 3.788 3.960 -0.015 0.000 0.244 250 G HA3 -0.164 3.788 3.960 -0.015 0.000 0.244 250 G C -0.106 174.669 174.900 -0.209 0.000 0.982 250 G CA -0.051 45.008 45.100 -0.068 0.000 0.641 250 G HN 0.601 nan 8.290 nan 0.000 0.527 251 F N 1.957 121.859 119.950 -0.080 0.000 2.422 251 F HA 0.585 5.101 4.527 -0.018 0.000 0.333 251 F C 0.574 176.291 175.800 -0.139 0.000 1.095 251 F CA -0.497 57.368 58.000 -0.225 0.000 1.038 251 F CB 1.372 40.113 39.000 -0.433 0.000 1.156 251 F HN 0.222 nan 8.300 nan 0.000 0.483 252 D N 0.931 121.364 120.400 0.056 0.000 2.385 252 D HA 0.535 5.166 4.640 -0.015 0.000 0.254 252 D C 0.883 177.187 176.300 0.006 0.000 1.053 252 D CA -0.514 53.501 54.000 0.025 0.000 0.992 252 D CB 0.972 41.785 40.800 0.021 0.000 1.145 252 D HN 0.541 nan 8.370 nan 0.000 0.523 253 A N 0.813 123.633 122.820 -0.001 0.000 1.870 253 A HA -0.314 3.997 4.320 -0.015 0.000 0.219 253 A C 1.695 179.278 177.584 -0.002 0.000 1.224 253 A CA 2.277 54.308 52.037 -0.010 0.000 0.650 253 A CB -1.164 17.832 19.000 -0.006 0.000 0.836 253 A HN 0.750 nan 8.150 nan 0.000 0.454 254 D N -0.785 119.627 120.400 0.019 0.000 2.149 254 D HA -0.178 4.453 4.640 -0.015 0.000 0.198 254 D C 2.184 178.518 176.300 0.057 0.000 0.990 254 D CA 1.671 55.696 54.000 0.043 0.000 0.839 254 D CB -0.362 40.470 40.800 0.054 0.000 0.948 254 D HN 0.701 nan 8.370 nan 0.000 0.460 255 Q N 0.447 120.264 119.800 0.028 0.000 2.020 255 Q HA -0.081 4.250 4.340 -0.015 0.000 0.202 255 Q C 2.334 178.278 176.000 -0.094 0.000 0.982 255 Q CA 0.921 56.716 55.803 -0.013 0.000 0.838 255 Q CB -0.062 28.618 28.738 -0.096 0.000 0.899 255 Q HN 0.219 nan 8.270 nan 0.000 0.423 256 R N 0.345 120.756 120.500 -0.147 0.000 2.127 256 R HA -0.148 4.183 4.340 -0.015 0.000 0.238 256 R C 2.339 178.633 176.300 -0.009 0.000 1.134 256 R CA 1.225 57.210 56.100 -0.190 0.000 0.975 256 R CB -0.245 29.941 30.300 -0.191 0.000 0.865 256 R HN 0.175 nan 8.270 nan 0.000 0.447 257 R N 0.727 121.250 120.500 0.038 0.000 2.062 257 R HA -0.159 4.172 4.340 -0.015 0.000 0.231 257 R C 1.750 178.161 176.300 0.185 0.000 1.136 257 R CA 2.101 58.263 56.100 0.102 0.000 0.948 257 R CB -0.267 30.077 30.300 0.074 0.000 0.845 257 R HN 0.105 nan 8.270 nan 0.000 0.430 258 D N -0.298 120.226 120.400 0.207 0.000 2.078 258 D HA -0.184 4.447 4.640 -0.015 0.000 0.193 258 D C 1.781 178.295 176.300 0.356 0.000 0.990 258 D CA 1.438 55.611 54.000 0.287 0.000 0.827 258 D CB -0.248 40.764 40.800 0.352 0.000 0.975 258 D HN 0.117 nan 8.370 nan 0.000 0.451 259 F N 0.219 120.157 119.950 -0.020 0.000 2.111 259 F HA -0.182 4.338 4.527 -0.012 0.000 0.300 259 F C 2.329 178.118 175.800 -0.019 0.000 1.088 259 F CA 1.259 59.099 58.000 -0.267 0.000 1.243 259 F CB -0.904 37.836 39.000 -0.433 0.000 0.996 259 F HN 0.311 nan 8.300 nan 0.000 0.483 260 W N 0.621 121.957 121.300 0.061 0.000 2.409 260 W HA -0.160 4.492 4.660 -0.013 0.000 0.299 260 W C 2.098 178.639 176.519 0.037 0.000 1.203 260 W CA 1.031 58.382 57.345 0.009 0.000 1.298 260 W CB -0.273 29.165 29.460 -0.037 0.000 1.127 260 W HN 0.015 nan 8.180 nan 0.000 0.528 261 Q N 0.145 120.026 119.800 0.135 0.000 2.135 261 Q HA -0.164 4.168 4.340 -0.015 0.000 0.204 261 Q C 0.623 176.605 176.000 -0.030 0.000 0.981 261 Q CA 1.239 57.069 55.803 0.044 0.000 0.856 261 Q CB -0.471 28.334 28.738 0.113 0.000 0.902 261 Q HN 0.347 nan 8.270 nan 0.000 0.425 262 N N 0.359 119.089 118.700 0.050 0.000 2.480 262 N HA 0.031 4.762 4.740 -0.015 0.000 0.281 262 N C 0.937 176.480 175.510 0.055 0.000 1.381 262 N CA -0.010 53.061 53.050 0.036 0.000 0.903 262 N CB 0.643 39.158 38.487 0.047 0.000 1.274 262 N HN 0.327 nan 8.380 nan 0.000 0.505 263 K N 0.741 121.061 120.400 -0.132 0.000 2.089 263 K HA -0.168 4.143 4.320 -0.015 0.000 0.210 263 K C 1.067 177.601 176.600 -0.110 0.000 1.048 263 K CA 1.306 57.482 56.287 -0.185 0.000 0.926 263 K CB -0.006 32.186 32.500 -0.514 0.000 0.714 263 K HN 0.173 nan 8.250 nan 0.000 0.448 264 E N 1.133 121.249 120.200 -0.140 0.000 2.072 264 E HA -0.115 4.226 4.350 -0.015 0.000 0.191 264 E C 2.017 178.570 176.600 -0.078 0.000 0.985 264 E CA 1.595 57.933 56.400 -0.104 0.000 0.801 264 E CB -0.020 29.614 29.700 -0.111 0.000 0.750 264 E HN 0.593 nan 8.360 nan 0.000 0.452 265 S N -0.727 114.915 115.700 -0.098 0.000 2.650 265 S HA 0.004 4.465 4.470 -0.015 0.000 0.219 265 S C 1.288 175.769 174.600 -0.198 0.000 0.960 265 S CA 0.044 58.159 58.200 -0.142 0.000 0.925 265 S CB -0.132 62.961 63.200 -0.179 0.000 0.775 265 S HN 0.270 nan 8.310 nan 0.000 0.525 266 Y N 0.997 121.203 120.300 -0.156 0.000 2.524 266 Y HA 0.377 4.919 4.550 -0.012 0.000 0.270 266 Y C 0.836 176.654 175.900 -0.137 0.000 1.094 266 Y CA -0.738 57.243 58.100 -0.198 0.000 1.276 266 Y CB 0.328 38.588 38.460 -0.333 0.000 1.130 266 Y HN 0.222 nan 8.280 nan 0.000 0.536 267 I N 0.473 121.072 120.570 0.048 0.000 2.872 267 I HA -0.069 4.092 4.170 -0.015 0.000 0.291 267 I C 1.606 177.735 176.117 0.020 0.000 1.216 267 I CA 1.522 62.837 61.300 0.024 0.000 1.424 267 I CB -0.416 37.582 38.000 -0.004 0.000 1.351 267 I HN 0.562 nan 8.210 nan 0.000 0.592 268 G N 5.039 113.856 108.800 0.029 0.000 2.284 268 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.247 268 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.247 268 G C 0.561 175.489 174.900 0.047 0.000 1.012 268 G CA -0.033 45.084 45.100 0.028 0.000 0.618 268 G HN 0.588 nan 8.290 nan 0.000 0.521 269 K N -0.118 120.322 120.400 0.065 0.000 2.219 269 K HA 0.540 4.851 4.320 -0.015 0.000 0.258 269 K C 0.116 176.792 176.600 0.126 0.000 1.008 269 K CA -0.275 56.068 56.287 0.092 0.000 0.928 269 K CB 0.705 33.280 32.500 0.125 0.000 0.983 269 K HN 0.181 nan 8.250 nan 0.000 0.484 270 M N 2.493 122.173 119.600 0.135 0.000 2.209 270 M HA 0.175 4.646 4.480 -0.015 0.000 0.355 270 M C -1.137 175.285 176.300 0.204 0.000 1.171 270 M CA -0.618 54.777 55.300 0.158 0.000 1.069 270 M CB 1.352 34.030 32.600 0.130 0.000 1.622 270 M HN 0.397 nan 8.290 nan 0.000 0.459 271 V N 1.905 121.968 119.914 0.249 0.000 2.735 271 V HA 0.675 4.787 4.120 -0.015 0.000 0.310 271 V C -0.623 175.619 176.094 0.247 0.000 1.061 271 V CA -1.080 61.391 62.300 0.285 0.000 0.913 271 V CB 1.760 33.876 31.823 0.489 0.000 1.005 271 V HN 0.785 nan 8.190 nan 0.000 0.428 272 K N 3.177 123.620 120.400 0.072 0.000 2.098 272 K HA 0.781 5.092 4.320 -0.015 0.000 0.257 272 K C -0.912 175.720 176.600 0.054 0.000 0.999 272 K CA -0.171 56.127 56.287 0.017 0.000 0.924 272 K CB 1.442 33.880 32.500 -0.104 0.000 1.028 272 K HN 0.885 nan 8.250 nan 0.000 0.466 273 F N -1.503 118.403 119.950 -0.073 0.000 2.725 273 F HA 0.370 4.885 4.527 -0.020 0.000 0.309 273 F C -1.633 174.220 175.800 0.089 0.000 1.132 273 F CA -1.403 56.589 58.000 -0.014 0.000 0.957 273 F CB 0.946 40.007 39.000 0.102 0.000 1.286 273 F HN 0.420 nan 8.300 nan 0.000 0.440 274 K N 1.484 122.005 120.400 0.201 0.000 2.221 274 K HA 0.866 5.177 4.320 -0.015 0.000 0.243 274 K C -1.853 175.087 176.600 0.567 0.000 0.968 274 K CA -0.752 55.653 56.287 0.197 0.000 0.846 274 K CB 2.818 35.441 32.500 0.206 0.000 1.141 274 K HN 1.073 nan 8.250 nan 0.000 0.434 275 Y N -1.440 119.028 120.300 0.279 0.000 2.677 275 Y HA 0.564 5.102 4.550 -0.020 0.000 0.334 275 Y C -2.160 173.600 175.900 -0.233 0.000 1.196 275 Y CA -1.658 56.525 58.100 0.139 0.000 1.059 275 Y CB 1.029 39.575 38.460 0.143 0.000 1.315 275 Y HN 0.543 nan 8.280 nan 0.000 0.455 276 F N 3.272 122.868 119.950 -0.591 0.000 2.415 276 F HA 0.491 5.026 4.527 0.013 0.000 0.348 276 F C 0.931 176.565 175.800 -0.277 0.000 1.119 276 F CA -0.697 56.895 58.000 -0.680 0.000 1.069 276 F CB 1.767 40.400 39.000 -0.611 0.000 1.124 276 F HN 0.821 nan 8.300 nan 0.000 0.472 277 E N 4.234 124.030 120.200 -0.675 0.000 2.046 277 E HA -0.146 4.195 4.350 -0.015 0.000 0.190 277 E C 0.780 177.145 176.600 -0.392 0.000 0.982 277 E CA 0.595 56.801 56.400 -0.325 0.000 0.800 277 E CB 0.087 29.611 29.700 -0.294 0.000 0.756 277 E HN 0.562 nan 8.360 nan 0.000 0.449 278 M N 0.435 119.598 119.600 -0.728 0.000 2.252 278 M HA 0.033 4.504 4.480 -0.015 0.000 0.348 278 M C 0.701 176.878 176.300 -0.204 0.000 1.334 278 M CA 1.257 56.305 55.300 -0.419 0.000 1.071 278 M CB 0.329 32.680 32.600 -0.414 0.000 1.763 278 M HN 0.368 nan 8.290 nan 0.000 0.452 279 G N 2.635 111.362 108.800 -0.121 0.000 2.254 279 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.225 279 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.225 279 G C 0.063 174.899 174.900 -0.105 0.000 1.003 279 G CA 0.131 45.167 45.100 -0.108 0.000 0.622 279 G HN 0.703 nan 8.290 nan 0.000 0.507 280 S N 1.113 116.734 115.700 -0.132 0.000 2.481 280 S HA 0.351 4.812 4.470 -0.015 0.000 0.282 280 S C 1.233 175.796 174.600 -0.062 0.000 1.243 280 S CA 0.676 58.805 58.200 -0.118 0.000 1.078 280 S CB 1.797 64.929 63.200 -0.114 0.000 0.916 280 S HN 0.536 nan 8.310 nan 0.000 0.495 281 K N 2.254 122.628 120.400 -0.043 0.000 2.056 281 K HA 0.011 4.322 4.320 -0.015 0.000 0.205 281 K C 0.173 176.761 176.600 -0.020 0.000 1.035 281 K CA 0.903 57.183 56.287 -0.012 0.000 0.955 281 K CB 0.138 32.645 32.500 0.012 0.000 0.769 281 K HN 0.532 nan 8.250 nan 0.000 0.447 282 D N -0.875 119.508 120.400 -0.030 0.000 2.498 282 D HA 0.108 4.740 4.640 -0.015 0.000 0.223 282 D C 0.299 176.572 176.300 -0.045 0.000 1.125 282 D CA 0.057 54.044 54.000 -0.021 0.000 0.835 282 D CB 0.808 41.609 40.800 0.001 0.000 1.086 282 D HN 0.293 nan 8.370 nan 0.000 0.510 283 C N -0.724 118.510 119.300 -0.111 0.000 3.318 283 C HA 0.623 5.074 4.460 -0.015 0.000 0.322 283 C C -2.793 171.959 174.990 -0.398 0.000 1.398 283 C CA -2.141 56.727 59.018 -0.250 0.000 1.339 283 C CB 1.265 28.875 27.740 -0.216 0.000 1.668 283 C HN -0.181 nan 8.230 nan 0.000 0.462 284 P HA 0.185 nan 4.420 nan 0.000 0.266 284 P C -0.496 176.584 177.300 -0.365 0.000 1.193 284 P CA 0.360 63.055 63.100 -0.675 0.000 0.770 284 P CB 0.382 31.375 31.700 -1.179 0.000 0.836 285 R N 2.725 123.114 120.500 -0.186 0.000 2.407 285 R HA 0.341 4.672 4.340 -0.015 0.000 0.303 285 R C 0.078 176.260 176.300 -0.196 0.000 0.981 285 R CA -0.700 55.164 56.100 -0.393 0.000 0.905 285 R CB 0.090 29.971 30.300 -0.700 0.000 1.099 285 R HN 0.601 nan 8.270 nan 0.000 0.459 286 F N 1.040 121.057 119.950 0.111 0.000 3.039 286 F HA -0.177 4.374 4.527 0.040 0.000 0.287 286 F C -1.733 174.249 175.800 0.303 0.000 0.956 286 F CA -0.611 57.507 58.000 0.197 0.000 0.971 286 F CB -1.200 37.933 39.000 0.223 0.000 0.943 286 F HN 0.337 nan 8.300 nan 0.000 0.766 287 P HA 0.237 nan 4.420 nan 0.000 0.267 287 P C -0.299 177.258 177.300 0.428 0.000 1.209 287 P CA 0.289 63.638 63.100 0.416 0.000 0.763 287 P CB 1.805 33.678 31.700 0.289 0.000 0.816 288 V N 5.491 125.691 119.914 0.477 0.000 2.531 288 V HA 0.258 4.369 4.120 -0.015 0.000 0.301 288 V C 0.045 176.320 176.094 0.302 0.000 1.034 288 V CA -0.848 61.647 62.300 0.326 0.000 0.865 288 V CB 1.445 33.405 31.823 0.229 0.000 0.995 288 V HN 0.474 nan 8.190 nan 0.000 0.424 289 F N 4.729 124.670 119.950 -0.016 0.000 2.471 289 F HA 0.427 4.942 4.527 -0.019 0.000 0.353 289 F C 0.824 176.520 175.800 -0.174 0.000 1.113 289 F CA 0.357 58.259 58.000 -0.164 0.000 1.262 289 F CB 0.685 39.204 39.000 -0.801 0.000 1.146 289 F HN 0.470 nan 8.300 nan 0.000 0.578 290 I N 2.597 122.607 120.570 -0.933 0.000 3.673 290 I HA 0.397 4.558 4.170 -0.015 0.000 0.281 290 I C 0.931 176.505 176.117 -0.905 0.000 1.182 290 I CA 0.273 61.174 61.300 -0.665 0.000 1.391 290 I CB 0.396 38.193 38.000 -0.339 0.000 1.383 290 I HN 0.722 nan 8.210 nan 0.000 0.456 291 G N 0.866 108.928 108.800 -1.229 0.000 2.451 291 G HA2 0.522 4.473 3.960 -0.015 0.000 0.292 291 G HA3 0.522 4.473 3.960 -0.015 0.000 0.292 291 G C -1.318 173.465 174.900 -0.193 0.000 1.427 291 G CA -0.680 44.083 45.100 -0.561 0.000 0.792 291 G HN -0.048 nan 8.290 nan 0.000 0.498 292 I N 0.190 120.889 120.570 0.215 0.000 2.934 292 I HA 0.636 4.797 4.170 -0.015 0.000 0.315 292 I C 1.037 177.253 176.117 0.165 0.000 0.997 292 I CA -0.827 60.656 61.300 0.305 0.000 1.184 292 I CB 1.087 39.337 38.000 0.417 0.000 1.400 292 I HN 0.719 nan 8.210 nan 0.000 0.549 293 R N 0.000 120.595 120.500 0.158 0.000 2.786 293 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 293 R CA 0.000 56.163 56.100 0.104 0.000 0.921 293 R CB 0.000 30.352 30.300 0.087 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535