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 1jdb_1_L DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.302 61.300 0.004 0.000 1.566 2 I CB 0.000 38.002 38.000 0.003 0.000 1.214 3 K N 3.969 124.374 120.400 0.008 0.000 2.478 3 K HA 0.508 4.828 4.320 -0.000 0.000 0.236 3 K C -0.583 176.025 176.600 0.015 0.000 1.021 3 K CA -0.353 55.940 56.287 0.010 0.000 1.010 3 K CB 1.659 34.163 32.500 0.007 0.000 1.331 3 K HN 0.531 nan 8.250 nan 0.000 0.470 4 S N 1.228 116.940 115.700 0.020 0.000 2.576 4 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 4 S C -0.421 174.199 174.600 0.034 0.000 1.339 4 S CA -0.391 57.829 58.200 0.033 0.000 1.039 4 S CB 0.999 64.223 63.200 0.040 0.000 0.902 4 S HN 0.653 nan 8.310 nan 0.000 0.516 5 A N 3.099 125.946 122.820 0.045 0.000 2.549 5 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 5 A C -1.508 176.101 177.584 0.042 0.000 1.061 5 A CA -0.581 51.475 52.037 0.032 0.000 0.690 5 A CB 1.197 20.203 19.000 0.009 0.000 1.287 5 A HN 0.749 nan 8.150 nan 0.000 0.402 6 L N 1.807 123.035 121.223 0.008 0.000 2.445 6 L HA 0.739 5.079 4.340 -0.000 0.000 0.262 6 L C -1.988 174.853 176.870 -0.048 0.000 0.974 6 L CA -0.953 53.857 54.840 -0.051 0.000 0.822 6 L CB 2.015 44.055 42.059 -0.031 0.000 1.339 6 L HN 0.826 nan 8.230 nan 0.000 0.409 7 L N 5.249 126.446 121.223 -0.042 0.000 2.356 7 L HA 0.723 5.063 4.340 -0.000 0.000 0.277 7 L C -1.472 175.438 176.870 0.068 0.000 0.996 7 L CA -0.235 54.610 54.840 0.008 0.000 0.822 7 L CB 1.860 43.908 42.059 -0.018 0.000 1.256 7 L HN 0.299 nan 8.230 nan 0.000 0.413 8 V N 5.957 125.895 119.914 0.039 0.000 2.638 8 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 8 V C -0.075 176.052 176.094 0.055 0.000 1.052 8 V CA -0.631 61.698 62.300 0.049 0.000 0.885 8 V CB 1.693 33.521 31.823 0.008 0.000 0.999 8 V HN 0.671 nan 8.190 nan 0.000 0.424 9 L N 2.416 123.691 121.223 0.087 0.000 2.352 9 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 9 L C 1.565 178.467 176.870 0.054 0.000 1.034 9 L CA -0.538 54.345 54.840 0.072 0.000 0.806 9 L CB 1.462 43.591 42.059 0.116 0.000 1.244 9 L HN 0.687 nan 8.230 nan 0.000 0.447 10 E N 0.848 121.079 120.200 0.052 0.000 2.169 10 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 10 E C 0.966 177.593 176.600 0.044 0.000 1.016 10 E CA 1.953 58.385 56.400 0.054 0.000 0.817 10 E CB -0.022 29.715 29.700 0.062 0.000 0.736 10 E HN 0.751 nan 8.360 nan 0.000 0.462 11 D N -0.898 119.528 120.400 0.044 0.000 2.363 11 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 11 D C 1.239 177.552 176.300 0.021 0.000 1.020 11 D CA 0.917 54.937 54.000 0.033 0.000 0.892 11 D CB 0.079 40.899 40.800 0.033 0.000 0.900 11 D HN 0.261 nan 8.370 nan 0.000 0.531 12 G N -0.679 108.134 108.800 0.023 0.000 2.176 12 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 12 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 12 G C 0.334 175.225 174.900 -0.016 0.000 0.979 12 G CA 0.305 45.408 45.100 0.006 0.000 0.641 12 G HN 0.473 nan 8.290 nan 0.000 0.530 13 T N 1.584 116.133 114.554 -0.007 0.000 2.870 13 T HA 0.493 4.842 4.350 -0.000 0.000 0.300 13 T C 0.318 174.948 174.700 -0.116 0.000 0.989 13 T CA 0.343 62.391 62.100 -0.087 0.000 1.139 13 T CB 1.282 70.122 68.868 -0.047 0.000 0.920 13 T HN 0.475 nan 8.240 nan 0.000 0.537 14 Q N 1.586 121.205 119.800 -0.300 0.000 2.309 14 Q HA 0.567 4.907 4.340 -0.000 0.000 0.264 14 Q C -1.273 174.352 176.000 -0.625 0.000 1.008 14 Q CA -0.627 54.989 55.803 -0.312 0.000 0.853 14 Q CB 1.758 30.355 28.738 -0.236 0.000 1.314 14 Q HN 0.580 nan 8.270 nan 0.000 0.448 15 F N 1.412 121.195 119.950 -0.279 0.000 2.577 15 F HA 0.272 4.799 4.527 -0.000 0.000 0.344 15 F C -0.233 175.384 175.800 -0.305 0.000 1.145 15 F CA -0.748 57.128 58.000 -0.206 0.000 0.996 15 F CB 1.139 40.060 39.000 -0.132 0.000 1.248 15 F HN 0.427 nan 8.300 nan 0.000 0.447 16 H N 2.396 121.513 119.070 0.078 0.000 2.604 16 H HA 0.590 5.146 4.556 -0.000 0.000 0.306 16 H C 0.333 175.685 175.328 0.041 0.000 1.075 16 H CA -0.087 55.987 56.048 0.043 0.000 1.357 16 H CB 1.468 31.232 29.762 0.004 0.000 1.426 16 H HN 0.858 nan 8.280 nan 0.000 0.470 17 G N 2.177 111.050 108.800 0.122 0.000 3.247 17 G HA2 0.431 4.391 3.960 -0.000 0.000 0.199 17 G HA3 0.431 4.391 3.960 -0.000 0.000 0.199 17 G C -0.850 174.079 174.900 0.050 0.000 1.172 17 G CA -0.757 44.384 45.100 0.068 0.000 0.844 17 G HN 0.502 nan 8.290 nan 0.000 0.619 18 R N -0.576 119.937 120.500 0.022 0.000 2.621 18 R HA 0.634 4.974 4.340 -0.000 0.000 0.284 18 R C -0.533 175.768 176.300 0.003 0.000 0.998 18 R CA -0.540 55.568 56.100 0.014 0.000 0.895 18 R CB 1.783 32.087 30.300 0.006 0.000 1.195 18 R HN 0.752 nan 8.270 nan 0.000 0.450 19 A N 4.713 127.536 122.820 0.006 0.000 2.488 19 A HA 0.271 4.591 4.320 -0.000 0.000 0.249 19 A C 0.868 178.450 177.584 -0.003 0.000 1.083 19 A CA -0.280 51.757 52.037 0.000 0.000 0.768 19 A CB -0.296 18.707 19.000 0.004 0.000 1.017 19 A HN 0.861 nan 8.150 nan 0.000 0.496 20 I N -0.185 120.381 120.570 -0.007 0.000 4.338 20 I HA 0.495 4.665 4.170 -0.000 0.000 0.329 20 I C 0.615 176.734 176.117 0.003 0.000 1.378 20 I CA 0.175 61.471 61.300 -0.006 0.000 1.170 20 I CB 0.303 38.292 38.000 -0.018 0.000 1.206 20 I HN 0.560 nan 8.210 nan 0.000 0.432 21 G N 1.173 109.974 108.800 0.003 0.000 3.259 21 G HA2 0.753 4.713 3.960 -0.000 0.000 0.178 21 G HA3 0.753 4.713 3.960 -0.000 0.000 0.178 21 G C -0.627 174.277 174.900 0.007 0.000 1.129 21 G CA -0.166 44.940 45.100 0.010 0.000 0.816 21 G HN 0.289 nan 8.290 nan 0.000 0.634 22 A N -0.676 122.146 122.820 0.004 0.000 2.366 22 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 22 A C 0.486 178.070 177.584 -0.000 0.000 1.084 22 A CA 0.254 52.291 52.037 0.000 0.000 0.794 22 A CB -0.076 18.922 19.000 -0.003 0.000 1.034 22 A HN 0.500 nan 8.150 nan 0.000 0.491 23 T N 0.633 115.188 114.554 0.000 0.000 2.869 23 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 23 T C 0.674 175.375 174.700 0.001 0.000 0.987 23 T CA 1.003 63.103 62.100 0.002 0.000 1.109 23 T CB 0.824 69.694 68.868 0.003 0.000 0.932 23 T HN 1.828 nan 8.240 nan 0.000 0.518 24 G N 2.036 110.838 108.800 0.003 0.000 2.302 24 G HA2 0.274 4.234 3.960 -0.000 0.000 0.264 24 G HA3 0.274 4.234 3.960 -0.000 0.000 0.264 24 G C -1.111 173.790 174.900 0.002 0.000 1.335 24 G CA -0.717 44.385 45.100 0.003 0.000 0.982 24 G HN 0.724 nan 8.290 nan 0.000 0.473 25 S N -0.680 115.022 115.700 0.003 0.000 2.542 25 S HA 0.913 5.383 4.470 -0.000 0.000 0.293 25 S C -0.112 174.486 174.600 -0.003 0.000 1.089 25 S CA 0.326 58.527 58.200 0.001 0.000 0.961 25 S CB 1.540 64.746 63.200 0.010 0.000 1.062 25 S HN 1.938 nan 8.310 nan 0.000 0.483 26 A N 2.075 124.886 122.820 -0.015 0.000 2.515 26 A HA 0.870 5.190 4.320 -0.000 0.000 0.298 26 A C -1.495 176.058 177.584 -0.052 0.000 1.059 26 A CA -0.561 51.459 52.037 -0.027 0.000 0.698 26 A CB 1.408 20.386 19.000 -0.036 0.000 1.289 26 A HN 0.621 nan 8.150 nan 0.000 0.404 27 V N 0.576 120.446 119.914 -0.075 0.000 2.841 27 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 27 V C 0.466 176.335 176.094 -0.375 0.000 1.090 27 V CA 0.513 62.718 62.300 -0.158 0.000 0.930 27 V CB 2.027 33.824 31.823 -0.045 0.000 1.014 27 V HN 2.006 nan 8.190 nan 0.000 0.425 28 G N 2.603 110.990 108.800 -0.687 0.000 2.321 28 G HA2 0.390 4.350 3.960 -0.000 0.000 0.296 28 G HA3 0.390 4.350 3.960 -0.000 0.000 0.296 28 G C -1.585 172.854 174.900 -0.767 0.000 1.287 28 G CA -0.595 43.897 45.100 -1.014 0.000 0.846 28 G HN 0.735 nan 8.290 nan 0.000 0.508 29 E N -0.249 119.664 120.200 -0.478 0.000 2.259 29 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 29 E C -0.330 176.194 176.600 -0.126 0.000 1.027 29 E CA -0.529 55.767 56.400 -0.174 0.000 0.838 29 E CB 1.313 31.023 29.700 0.016 0.000 1.066 29 E HN 0.294 nan 8.360 nan 0.000 0.401 30 V N 5.755 125.611 119.914 -0.097 0.000 2.461 30 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 30 V C 0.245 176.296 176.094 -0.071 0.000 1.047 30 V CA -0.413 61.831 62.300 -0.093 0.000 0.955 30 V CB 0.801 32.569 31.823 -0.091 0.000 0.988 30 V HN 0.556 nan 8.190 nan 0.000 0.471 31 V N 2.901 122.744 119.914 -0.119 0.000 3.001 31 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 31 V C -0.827 175.181 176.094 -0.143 0.000 1.099 31 V CA -1.017 61.155 62.300 -0.214 0.000 0.989 31 V CB 2.017 33.531 31.823 -0.514 0.000 1.040 31 V HN 0.733 nan 8.190 nan 0.000 0.434 32 F N 0.994 120.856 119.950 -0.146 0.000 2.508 32 F HA 0.785 5.312 4.527 -0.000 0.000 0.325 32 F C -0.721 175.087 175.800 0.013 0.000 1.090 32 F CA -0.996 56.954 58.000 -0.084 0.000 0.945 32 F CB 1.750 40.703 39.000 -0.079 0.000 1.156 32 F HN 0.678 nan 8.300 nan 0.000 0.463 33 N N 1.768 120.583 118.700 0.193 0.000 2.346 33 N HA 0.174 4.914 4.740 -0.000 0.000 0.289 33 N C 0.150 175.824 175.510 0.274 0.000 1.027 33 N CA -0.049 53.125 53.050 0.206 0.000 0.864 33 N CB 2.212 40.771 38.487 0.120 0.000 1.370 33 N HN 0.941 nan 8.380 nan 0.000 0.481 34 T N -0.858 113.877 114.554 0.303 0.000 3.169 34 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 34 T C 0.213 175.029 174.700 0.194 0.000 1.111 34 T CA -0.150 62.106 62.100 0.260 0.000 1.010 34 T CB -0.315 68.722 68.868 0.281 0.000 0.984 34 T HN 0.281 nan 8.240 nan 0.000 0.537 35 S N 2.148 117.952 115.700 0.172 0.000 2.498 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.281 35 S C 1.123 175.792 174.600 0.116 0.000 1.265 35 S CA -0.369 57.907 58.200 0.127 0.000 1.071 35 S CB 0.475 63.740 63.200 0.108 0.000 0.894 35 S HN 0.416 nan 8.310 nan 0.000 0.491 36 M N 2.058 121.680 119.600 0.038 0.000 2.562 36 M HA -0.017 4.463 4.480 -0.000 0.000 0.257 36 M C 0.929 177.182 176.300 -0.079 0.000 1.099 36 M CA 0.571 55.811 55.300 -0.099 0.000 1.099 36 M CB -0.353 32.077 32.600 -0.283 0.000 1.427 36 M HN 0.800 nan 8.290 nan 0.000 0.489 37 T N -4.480 110.069 114.554 -0.008 0.000 2.864 37 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 37 T C 0.545 175.216 174.700 -0.048 0.000 1.166 37 T CA -0.081 62.007 62.100 -0.020 0.000 1.007 37 T CB 2.031 70.859 68.868 -0.066 0.000 1.219 37 T HN 0.270 nan 8.240 nan 0.000 0.506 38 G N 0.540 109.228 108.800 -0.187 0.000 2.141 38 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.231 38 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.231 38 G C 0.511 175.288 174.900 -0.204 0.000 0.984 38 G CA 0.865 45.842 45.100 -0.206 0.000 0.660 38 G HN 1.537 nan 8.290 nan 0.000 0.525 39 Y N -0.690 119.594 120.300 -0.026 0.000 2.193 39 Y HA -0.139 4.410 4.550 -0.000 0.000 0.285 39 Y C 2.404 178.269 175.900 -0.058 0.000 1.166 39 Y CA 2.116 60.194 58.100 -0.035 0.000 1.181 39 Y CB -0.682 37.763 38.460 -0.024 0.000 0.976 39 Y HN 0.453 nan 8.280 nan 0.000 0.520 40 Q N 0.515 120.104 119.800 -0.351 0.000 2.123 40 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 40 Q C 1.702 177.659 176.000 -0.071 0.000 0.966 40 Q CA 1.707 57.423 55.803 -0.144 0.000 0.845 40 Q CB 0.004 28.552 28.738 -0.318 0.000 0.907 40 Q HN 0.659 nan 8.270 nan 0.000 0.439 41 E N 0.397 120.530 120.200 -0.111 0.000 2.106 41 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 41 E C 1.778 178.407 176.600 0.047 0.000 0.984 41 E CA 1.143 57.520 56.400 -0.039 0.000 0.806 41 E CB 0.013 29.671 29.700 -0.069 0.000 0.750 41 E HN 0.401 nan 8.360 nan 0.000 0.458 42 I N 0.267 120.867 120.570 0.050 0.000 2.252 42 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 42 I C 2.024 178.218 176.117 0.129 0.000 1.102 42 I CA 0.864 62.240 61.300 0.128 0.000 1.385 42 I CB -0.084 37.941 38.000 0.042 0.000 1.064 42 I HN 0.113 nan 8.210 nan 0.000 0.414 43 L N 0.182 121.442 121.223 0.061 0.000 2.083 43 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 43 L C 2.474 179.438 176.870 0.158 0.000 1.083 43 L CA 1.895 56.776 54.840 0.068 0.000 0.752 43 L CB -0.813 41.300 42.059 0.089 0.000 0.899 43 L HN 0.419 nan 8.230 nan 0.000 0.433 44 T N -4.316 110.335 114.554 0.162 0.000 3.129 44 T HA -0.029 4.321 4.350 -0.000 0.000 0.251 44 T C 0.517 175.387 174.700 0.283 0.000 1.117 44 T CA -0.333 61.889 62.100 0.204 0.000 1.034 44 T CB -0.380 68.573 68.868 0.142 0.000 0.968 44 T HN 0.059 nan 8.240 nan 0.000 0.526 45 D N 2.500 123.067 120.400 0.279 0.000 2.343 45 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 45 D C -1.596 174.794 176.300 0.151 0.000 1.187 45 D CA -2.616 51.504 54.000 0.201 0.000 0.875 45 D CB 1.779 42.692 40.800 0.187 0.000 1.136 45 D HN -0.017 nan 8.370 nan 0.000 0.469 46 P HA -0.114 nan 4.420 nan 0.000 0.218 46 P C 1.166 178.363 177.300 -0.171 0.000 1.148 46 P CA 0.908 63.725 63.100 -0.472 0.000 0.822 46 P CB 0.111 31.442 31.700 -0.614 0.000 0.784 47 S N -1.757 113.868 115.700 -0.126 0.000 2.461 47 S HA -0.192 4.278 4.470 -0.000 0.000 0.246 47 S C 1.125 175.605 174.600 -0.200 0.000 1.007 47 S CA 1.180 59.285 58.200 -0.160 0.000 0.976 47 S CB -1.200 61.883 63.200 -0.195 0.000 0.763 47 S HN 0.269 nan 8.310 nan 0.000 0.508 48 Y N 1.572 121.916 120.300 0.073 0.000 2.461 48 Y HA 0.343 4.893 4.550 -0.000 0.000 0.277 48 Y C 1.325 177.284 175.900 0.099 0.000 1.182 48 Y CA -0.822 57.325 58.100 0.078 0.000 1.276 48 Y CB -0.408 38.091 38.460 0.065 0.000 1.087 48 Y HN 0.087 nan 8.280 nan 0.000 0.519 49 S N 1.642 117.465 115.700 0.206 0.000 2.563 49 S HA -0.011 4.459 4.470 -0.000 0.000 0.294 49 S C 0.921 175.630 174.600 0.183 0.000 1.279 49 S CA -0.136 58.191 58.200 0.211 0.000 1.069 49 S CB 0.064 63.364 63.200 0.167 0.000 0.828 49 S HN 0.621 nan 8.310 nan 0.000 0.497 50 R N 1.152 121.750 120.500 0.164 0.000 3.878 50 R HA -0.157 4.183 4.340 -0.000 0.000 0.330 50 R C -0.511 175.811 176.300 0.037 0.000 1.186 50 R CA 1.053 57.234 56.100 0.135 0.000 0.885 50 R CB -2.529 27.925 30.300 0.257 0.000 1.377 50 R HN 0.811 nan 8.270 nan 0.000 0.523 51 Q N 0.150 119.981 119.800 0.052 0.000 2.394 51 Q HA 0.620 4.960 4.340 -0.000 0.000 0.273 51 Q C -0.349 175.628 176.000 -0.039 0.000 1.089 51 Q CA -0.953 54.850 55.803 0.001 0.000 0.812 51 Q CB 2.291 31.095 28.738 0.110 0.000 1.353 51 Q HN 0.103 nan 8.270 nan 0.000 0.438 52 I N 2.012 122.521 120.570 -0.102 0.000 2.312 52 I HA 0.220 4.389 4.170 -0.000 0.000 0.290 52 I C -0.590 175.445 176.117 -0.138 0.000 1.008 52 I CA -0.740 60.489 61.300 -0.118 0.000 1.226 52 I CB 1.360 39.278 38.000 -0.137 0.000 1.371 52 I HN 0.249 nan 8.210 nan 0.000 0.468 53 V N 5.835 125.647 119.914 -0.170 0.000 2.406 53 V HA 0.239 4.359 4.120 -0.000 0.000 0.272 53 V C 0.336 176.326 176.094 -0.174 0.000 1.043 53 V CA -0.270 61.889 62.300 -0.234 0.000 0.915 53 V CB 1.175 32.755 31.823 -0.405 0.000 0.988 53 V HN 0.683 nan 8.190 nan 0.000 0.466 54 T N 7.013 121.484 114.554 -0.138 0.000 2.771 54 T HA 0.611 4.960 4.350 -0.000 0.000 0.281 54 T C -0.284 174.396 174.700 -0.033 0.000 0.982 54 T CA -0.320 61.723 62.100 -0.095 0.000 0.978 54 T CB 0.834 69.655 68.868 -0.078 0.000 0.930 54 T HN 0.347 nan 8.240 nan 0.000 0.447 55 L N 3.226 124.425 121.223 -0.041 0.000 2.282 55 L HA 0.346 4.686 4.340 -0.000 0.000 0.288 55 L C 1.960 178.837 176.870 0.011 0.000 1.033 55 L CA -0.726 54.125 54.840 0.018 0.000 0.807 55 L CB 1.557 43.628 42.059 0.020 0.000 1.209 55 L HN 0.838 nan 8.230 nan 0.000 0.423 56 T N -0.545 114.050 114.554 0.069 0.000 2.985 56 T HA -0.144 4.205 4.350 -0.000 0.000 0.266 56 T C 0.618 175.334 174.700 0.026 0.000 1.076 56 T CA 0.505 62.616 62.100 0.020 0.000 1.135 56 T CB -0.203 68.689 68.868 0.040 0.000 0.890 56 T HN 0.322 nan 8.240 nan 0.000 0.480 57 Y N 5.001 125.300 120.300 -0.002 0.000 2.537 57 Y HA 0.275 4.825 4.550 -0.000 0.000 0.339 57 Y C -1.557 174.315 175.900 -0.047 0.000 1.066 57 Y CA -3.153 54.946 58.100 -0.001 0.000 1.357 57 Y CB 0.999 39.486 38.460 0.045 0.000 1.175 57 Y HN 0.002 nan 8.280 nan 0.000 0.525 58 P HA -0.199 nan 4.420 nan 0.000 0.216 58 P C -0.301 176.562 177.300 -0.729 0.000 1.150 58 P CA 1.654 64.316 63.100 -0.730 0.000 0.843 58 P CB 0.145 31.424 31.700 -0.701 0.000 0.787 59 H N 0.178 118.793 119.070 -0.758 0.000 2.690 59 H HA 0.246 4.802 4.556 -0.000 0.000 0.289 59 H C 0.077 175.357 175.328 -0.080 0.000 1.089 59 H CA -0.505 55.373 56.048 -0.284 0.000 1.299 59 H CB 0.462 30.155 29.762 -0.116 0.000 1.405 59 H HN 0.028 nan 8.280 nan 0.000 0.463 60 I N 1.853 122.382 120.570 -0.068 0.000 2.330 60 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 60 I C 1.256 177.086 176.117 -0.479 0.000 1.001 60 I CA -0.029 61.117 61.300 -0.255 0.000 1.193 60 I CB 1.094 38.935 38.000 -0.265 0.000 1.345 60 I HN 0.926 nan 8.210 nan 0.000 0.461 61 G N 5.343 113.683 108.800 -0.766 0.000 2.183 61 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.168 61 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.168 61 G C 0.785 175.670 174.900 -0.024 0.000 1.008 61 G CA -0.304 44.500 45.100 -0.494 0.000 0.677 61 G HN 0.468 nan 8.290 nan 0.000 0.498 62 N N 0.327 119.078 118.700 0.084 0.000 2.258 62 N HA -0.096 4.644 4.740 -0.000 0.000 0.187 62 N C 2.231 177.807 175.510 0.110 0.000 1.012 62 N CA 2.052 55.163 53.050 0.101 0.000 0.870 62 N CB -0.120 38.442 38.487 0.125 0.000 0.977 62 N HN 1.169 nan 8.380 nan 0.000 0.434 63 V N -4.124 115.897 119.914 0.177 0.000 3.319 63 V HA 0.560 4.680 4.120 -0.000 0.000 0.317 63 V C 1.117 177.251 176.094 0.067 0.000 1.411 63 V CA 0.112 62.465 62.300 0.087 0.000 1.112 63 V CB -0.240 31.598 31.823 0.024 0.000 1.031 63 V HN 0.284 nan 8.190 nan 0.000 0.448 64 G N 1.725 110.597 108.800 0.119 0.000 2.566 64 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.280 64 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.280 64 G C 0.173 175.081 174.900 0.013 0.000 1.225 64 G CA 0.976 46.109 45.100 0.055 0.000 0.966 64 G HN 1.900 nan 8.290 nan 0.000 0.560 65 T N -2.118 112.372 114.554 -0.107 0.000 2.868 65 T HA 0.688 5.038 4.350 -0.000 0.000 0.306 65 T C -0.760 173.837 174.700 -0.172 0.000 1.224 65 T CA 0.081 62.027 62.100 -0.257 0.000 1.012 65 T CB 2.110 70.608 68.868 -0.617 0.000 1.221 65 T HN 2.188 nan 8.240 nan 0.000 0.499 66 N N -0.747 117.849 118.700 -0.174 0.000 2.367 66 N HA 0.388 5.128 4.740 -0.000 0.000 0.278 66 N C -0.409 175.077 175.510 -0.040 0.000 1.117 66 N CA -0.858 52.144 53.050 -0.081 0.000 0.867 66 N CB 1.322 39.754 38.487 -0.091 0.000 1.649 66 N HN 0.331 nan 8.380 nan 0.000 0.479 67 D N 0.863 121.286 120.400 0.038 0.000 2.190 67 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 67 D C 1.720 178.055 176.300 0.059 0.000 0.992 67 D CA 1.759 55.809 54.000 0.083 0.000 0.854 67 D CB -0.319 40.544 40.800 0.106 0.000 0.936 67 D HN 0.732 nan 8.370 nan 0.000 0.462 68 A N 0.306 123.144 122.820 0.029 0.000 2.119 68 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 68 A C 1.201 178.735 177.584 -0.084 0.000 1.153 68 A CA 0.960 53.006 52.037 0.015 0.000 0.692 68 A CB 0.053 19.073 19.000 0.033 0.000 0.799 68 A HN -0.042 nan 8.150 nan 0.000 0.458 69 D N 0.456 120.785 120.400 -0.118 0.000 2.358 69 D HA 0.126 4.765 4.640 -0.000 0.000 0.224 69 D C -0.245 176.005 176.300 -0.083 0.000 1.123 69 D CA 0.115 54.016 54.000 -0.165 0.000 0.833 69 D CB 0.130 40.781 40.800 -0.250 0.000 0.946 69 D HN 0.530 nan 8.370 nan 0.000 0.505 70 E N 0.862 121.061 120.200 -0.001 0.000 2.167 70 E HA 0.090 4.440 4.350 -0.000 0.000 0.284 70 E C 0.628 177.275 176.600 0.078 0.000 1.016 70 E CA -0.206 56.232 56.400 0.063 0.000 0.817 70 E CB 1.398 31.170 29.700 0.120 0.000 1.080 70 E HN -0.051 nan 8.360 nan 0.000 0.397 71 E N 1.171 121.420 120.200 0.082 0.000 2.502 71 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 71 E C 0.280 176.950 176.600 0.117 0.000 1.062 71 E CA 0.257 56.709 56.400 0.085 0.000 0.867 71 E CB 0.332 30.073 29.700 0.069 0.000 0.888 71 E HN 0.512 nan 8.360 nan 0.000 0.510 72 S N -2.092 113.705 115.700 0.161 0.000 2.724 72 S HA 0.187 4.656 4.470 -0.000 0.000 0.278 72 S C 0.819 175.538 174.600 0.199 0.000 1.190 72 S CA -0.030 58.290 58.200 0.201 0.000 0.860 72 S CB 0.851 64.227 63.200 0.293 0.000 1.206 72 S HN -0.075 nan 8.310 nan 0.000 0.507 73 S N 0.134 115.957 115.700 0.205 0.000 2.481 73 S HA 0.146 4.616 4.470 -0.000 0.000 0.231 73 S C 0.642 175.321 174.600 0.132 0.000 0.996 73 S CA 0.616 58.910 58.200 0.157 0.000 0.942 73 S CB -0.868 62.409 63.200 0.128 0.000 0.768 73 S HN 0.938 nan 8.310 nan 0.000 0.520 74 Q N -0.754 119.098 119.800 0.086 0.000 2.693 74 Q HA 0.675 5.015 4.340 -0.000 0.000 0.306 74 Q C -1.623 174.307 176.000 -0.117 0.000 0.969 74 Q CA -1.222 54.567 55.803 -0.024 0.000 0.757 74 Q CB 1.536 30.163 28.738 -0.184 0.000 1.494 74 Q HN -0.046 nan 8.270 nan 0.000 0.459 75 V N 2.298 122.125 119.914 -0.146 0.000 2.389 75 V HA 0.072 4.192 4.120 -0.000 0.000 0.264 75 V C 0.521 176.538 176.094 -0.129 0.000 1.049 75 V CA -0.131 62.104 62.300 -0.109 0.000 0.932 75 V CB 0.190 31.919 31.823 -0.156 0.000 1.011 75 V HN 0.738 nan 8.190 nan 0.000 0.475 76 H N 3.045 122.174 119.070 0.099 0.000 2.525 76 H HA 0.253 4.809 4.556 -0.000 0.000 0.275 76 H C 1.346 176.746 175.328 0.120 0.000 0.984 76 H CA 0.703 56.822 56.048 0.118 0.000 1.264 76 H CB 0.567 30.412 29.762 0.139 0.000 1.432 76 H HN 0.678 nan 8.280 nan 0.000 0.549 77 A N 1.279 124.213 122.820 0.189 0.000 2.477 77 A HA 0.002 4.322 4.320 -0.000 0.000 0.246 77 A C 1.436 179.052 177.584 0.054 0.000 1.078 77 A CA -0.174 51.930 52.037 0.112 0.000 0.770 77 A CB 0.643 19.640 19.000 -0.005 0.000 1.011 77 A HN 0.193 nan 8.150 nan 0.000 0.494 78 Q N 0.974 120.796 119.800 0.036 0.000 2.224 78 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 78 Q C 0.752 176.738 176.000 -0.022 0.000 0.970 78 Q CA 1.708 57.513 55.803 0.005 0.000 0.865 78 Q CB 0.020 28.740 28.738 -0.029 0.000 0.922 78 Q HN 1.079 nan 8.270 nan 0.000 0.445 79 G N -1.326 107.449 108.800 -0.043 0.000 2.576 79 G HA2 0.485 4.445 3.960 -0.000 0.000 0.290 79 G HA3 0.485 4.445 3.960 -0.000 0.000 0.290 79 G C -2.359 172.496 174.900 -0.076 0.000 1.442 79 G CA -0.621 44.447 45.100 -0.054 0.000 0.792 79 G HN 0.068 nan 8.290 nan 0.000 0.491 80 L N 0.336 121.514 121.223 -0.075 0.000 2.410 80 L HA 0.811 5.151 4.340 -0.000 0.000 0.270 80 L C -1.017 175.794 176.870 -0.099 0.000 0.983 80 L CA -0.868 53.918 54.840 -0.091 0.000 0.822 80 L CB 2.173 44.190 42.059 -0.069 0.000 1.285 80 L HN 0.430 nan 8.230 nan 0.000 0.409 81 V N 6.397 126.238 119.914 -0.121 0.000 2.409 81 V HA 0.617 4.737 4.120 -0.000 0.000 0.291 81 V C -0.006 176.007 176.094 -0.134 0.000 1.020 81 V CA -0.420 61.798 62.300 -0.137 0.000 0.848 81 V CB 1.401 33.114 31.823 -0.182 0.000 0.990 81 V HN 0.771 nan 8.190 nan 0.000 0.430 82 I N 2.069 122.563 120.570 -0.127 0.000 3.174 82 I HA 0.704 4.874 4.170 -0.000 0.000 0.313 82 I C 0.569 176.603 176.117 -0.138 0.000 1.155 82 I CA -1.011 60.209 61.300 -0.134 0.000 0.977 82 I CB 2.570 40.488 38.000 -0.138 0.000 1.248 82 I HN 0.443 nan 8.210 nan 0.000 0.453 83 R N 1.572 121.970 120.500 -0.171 0.000 2.087 83 R HA 0.252 4.592 4.340 -0.000 0.000 0.216 83 R C -0.450 175.745 176.300 -0.176 0.000 1.114 83 R CA 1.432 57.425 56.100 -0.179 0.000 1.002 83 R CB -0.047 30.113 30.300 -0.233 0.000 0.903 83 R HN 0.872 nan 8.270 nan 0.000 0.445 84 D N -0.842 119.429 120.400 -0.215 0.000 2.964 84 D HA 0.238 4.878 4.640 -0.000 0.000 0.234 84 D C -1.918 174.335 176.300 -0.078 0.000 1.223 84 D CA -0.634 53.277 54.000 -0.150 0.000 0.889 84 D CB 1.389 42.038 40.800 -0.251 0.000 1.609 84 D HN 0.054 nan 8.370 nan 0.000 0.523 85 L N 5.512 126.712 121.223 -0.038 0.000 2.264 85 L HA 0.592 4.931 4.340 -0.000 0.000 0.287 85 L C -2.269 174.610 176.870 0.015 0.000 1.039 85 L CA -1.489 53.331 54.840 -0.034 0.000 0.829 85 L CB 0.739 42.770 42.059 -0.048 0.000 1.211 85 L HN 0.275 nan 8.230 nan 0.000 0.427 86 P HA 0.014 nan 4.420 nan 0.000 0.269 86 P C 0.962 178.263 177.300 0.001 0.000 1.217 86 P CA -0.139 62.976 63.100 0.025 0.000 0.783 86 P CB 0.882 32.574 31.700 -0.014 0.000 0.898 87 L N 0.894 122.116 121.223 -0.002 0.000 2.079 87 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 87 L C 1.478 178.348 176.870 0.000 0.000 1.081 87 L CA 1.534 56.374 54.840 -0.001 0.000 0.752 87 L CB -0.766 41.293 42.059 -0.001 0.000 0.896 87 L HN 0.466 nan 8.230 nan 0.000 0.433 88 I N -4.798 115.770 120.570 -0.003 0.000 3.191 88 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 88 I C -0.806 175.315 176.117 0.006 0.000 1.193 88 I CA -1.264 60.039 61.300 0.005 0.000 0.968 88 I CB 1.964 39.969 38.000 0.008 0.000 1.262 88 I HN -0.266 nan 8.210 nan 0.000 0.456 89 A N 1.827 124.657 122.820 0.016 0.000 2.310 89 A HA 0.708 5.028 4.320 -0.000 0.000 0.299 89 A C -0.149 177.452 177.584 0.028 0.000 1.147 89 A CA -0.421 51.631 52.037 0.025 0.000 0.818 89 A CB 1.008 20.024 19.000 0.026 0.000 1.096 89 A HN 0.719 nan 8.150 nan 0.000 0.495 90 S N 2.593 118.314 115.700 0.035 0.000 2.383 90 S HA 0.456 4.926 4.470 -0.000 0.000 0.196 90 S C -1.121 173.514 174.600 0.058 0.000 1.364 90 S CA -0.676 57.550 58.200 0.043 0.000 1.212 90 S CB -0.383 62.839 63.200 0.036 0.000 1.171 90 S HN 0.849 nan 8.310 nan 0.000 0.456 91 N N 2.830 121.564 118.700 0.056 0.000 2.635 91 N HA 0.097 4.836 4.740 -0.000 0.000 0.260 91 N C 0.504 176.033 175.510 0.032 0.000 1.078 91 N CA -0.519 52.567 53.050 0.060 0.000 1.012 91 N CB 0.737 39.210 38.487 -0.023 0.000 1.677 91 N HN 0.398 nan 8.380 nan 0.000 0.514 92 F N 3.811 123.784 119.950 0.038 0.000 2.287 92 F HA -0.037 4.489 4.527 -0.000 0.000 0.301 92 F C 1.489 177.320 175.800 0.051 0.000 1.069 92 F CA 1.053 59.079 58.000 0.043 0.000 1.372 92 F CB -0.165 38.863 39.000 0.046 0.000 1.056 92 F HN 0.419 nan 8.300 nan 0.000 0.523 93 R N 0.371 120.410 120.500 -0.768 0.000 2.276 93 R HA 0.034 4.374 4.340 -0.000 0.000 0.196 93 R C 0.391 176.554 176.300 -0.229 0.000 0.961 93 R CA 0.303 56.064 56.100 -0.565 0.000 1.024 93 R CB -0.731 29.175 30.300 -0.656 0.000 0.940 93 R HN 0.276 nan 8.270 nan 0.000 0.480 94 N N 1.526 120.133 118.700 -0.155 0.000 2.458 94 N HA -0.060 4.679 4.740 -0.000 0.000 0.258 94 N C 0.577 176.069 175.510 -0.029 0.000 1.219 94 N CA 0.630 53.635 53.050 -0.075 0.000 0.902 94 N CB 1.025 39.492 38.487 -0.035 0.000 1.076 94 N HN 0.119 nan 8.380 nan 0.000 0.455 95 T N -0.217 114.329 114.554 -0.013 0.000 2.975 95 T HA 0.262 4.611 4.350 -0.000 0.000 0.261 95 T C 0.044 174.771 174.700 0.045 0.000 0.984 95 T CA -0.412 61.701 62.100 0.023 0.000 0.911 95 T CB -0.066 68.823 68.868 0.035 0.000 1.127 95 T HN 0.613 nan 8.240 nan 0.000 0.514 96 E N 2.009 122.231 120.200 0.038 0.000 2.597 96 E HA 0.157 4.507 4.350 -0.000 0.000 0.310 96 E C -1.685 174.948 176.600 0.054 0.000 0.970 96 E CA -0.700 55.743 56.400 0.071 0.000 0.819 96 E CB 1.351 31.139 29.700 0.146 0.000 1.267 96 E HN 0.400 nan 8.360 nan 0.000 0.411 97 D N 4.106 124.541 120.400 0.060 0.000 2.449 97 D HA -0.083 4.556 4.640 -0.000 0.000 0.236 97 D C 1.136 177.479 176.300 0.071 0.000 1.149 97 D CA -0.333 53.696 54.000 0.048 0.000 0.878 97 D CB 1.298 42.122 40.800 0.040 0.000 1.198 97 D HN 0.410 nan 8.370 nan 0.000 0.446 98 L N 2.873 124.117 121.223 0.033 0.000 1.990 98 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 98 L C 2.625 179.557 176.870 0.102 0.000 1.072 98 L CA 2.207 57.071 54.840 0.039 0.000 0.755 98 L CB -1.207 40.803 42.059 -0.082 0.000 0.889 98 L HN 0.670 nan 8.230 nan 0.000 0.432 99 S N -1.593 114.140 115.700 0.056 0.000 2.370 99 S HA -0.199 4.270 4.470 -0.000 0.000 0.226 99 S C 2.113 176.766 174.600 0.089 0.000 1.033 99 S CA 1.612 59.846 58.200 0.057 0.000 1.011 99 S CB -0.343 62.874 63.200 0.028 0.000 0.852 99 S HN 0.650 nan 8.310 nan 0.000 0.457 100 S N -0.205 115.558 115.700 0.104 0.000 2.368 100 S HA -0.102 4.367 4.470 -0.000 0.000 0.225 100 S C 1.538 176.236 174.600 0.163 0.000 1.030 100 S CA 1.436 59.702 58.200 0.110 0.000 0.999 100 S CB -0.602 62.660 63.200 0.103 0.000 0.844 100 S HN 0.751 nan 8.310 nan 0.000 0.459 101 Y N 2.066 122.407 120.300 0.067 0.000 2.181 101 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 101 Y C 1.889 177.880 175.900 0.150 0.000 1.146 101 Y CA 1.239 59.409 58.100 0.117 0.000 1.164 101 Y CB -0.316 38.193 38.460 0.081 0.000 0.982 101 Y HN 0.138 nan 8.280 nan 0.000 0.515 102 L N -0.080 121.266 121.223 0.205 0.000 2.046 102 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 102 L C 2.406 179.301 176.870 0.041 0.000 1.077 102 L CA 1.730 56.627 54.840 0.097 0.000 0.747 102 L CB -0.516 41.598 42.059 0.091 0.000 0.896 102 L HN 0.133 nan 8.230 nan 0.000 0.432 103 K N -0.202 120.223 120.400 0.042 0.000 2.032 103 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 103 K C 2.207 178.792 176.600 -0.024 0.000 1.048 103 K CA 1.496 57.790 56.287 0.011 0.000 0.927 103 K CB -0.238 32.271 32.500 0.016 0.000 0.712 103 K HN 0.130 nan 8.250 nan 0.000 0.441 104 R N 0.428 120.905 120.500 -0.038 0.000 2.113 104 R HA -0.195 4.145 4.340 -0.000 0.000 0.244 104 R C 1.658 177.800 176.300 -0.264 0.000 1.142 104 R CA 1.728 57.750 56.100 -0.130 0.000 0.953 104 R CB -0.172 30.062 30.300 -0.110 0.000 0.860 104 R HN 0.421 nan 8.270 nan 0.000 0.438 105 H N -0.134 118.798 119.070 -0.230 0.000 2.539 105 H HA 0.082 4.638 4.556 -0.000 0.000 0.267 105 H C 0.100 175.350 175.328 -0.129 0.000 0.982 105 H CA 0.151 56.068 56.048 -0.218 0.000 1.146 105 H CB 0.152 29.714 29.762 -0.333 0.000 1.382 105 H HN 0.337 nan 8.280 nan 0.000 0.577 106 N N 1.038 119.724 118.700 -0.023 0.000 2.740 106 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 106 N C -0.677 174.833 175.510 0.000 0.000 1.062 106 N CA 0.360 53.399 53.050 -0.017 0.000 0.704 106 N CB -0.978 37.491 38.487 -0.031 0.000 0.968 106 N HN 0.287 nan 8.380 nan 0.000 0.547 107 I N 1.103 121.680 120.570 0.012 0.000 2.315 107 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 107 I C 1.096 177.214 176.117 0.001 0.000 1.006 107 I CA -0.518 60.787 61.300 0.009 0.000 1.265 107 I CB 1.154 39.162 38.000 0.015 0.000 1.387 107 I HN -0.241 nan 8.210 nan 0.000 0.475 108 V N 6.374 126.284 119.914 -0.006 0.000 2.521 108 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 108 V C 0.655 176.737 176.094 -0.019 0.000 1.034 108 V CA -0.057 62.237 62.300 -0.011 0.000 1.045 108 V CB 0.898 32.713 31.823 -0.014 0.000 0.974 108 V HN 0.933 nan 8.190 nan 0.000 0.480 109 A N 6.248 129.057 122.820 -0.019 0.000 2.515 109 A HA 0.879 5.198 4.320 -0.000 0.000 0.298 109 A C -1.063 176.501 177.584 -0.033 0.000 1.059 109 A CA -0.541 51.478 52.037 -0.031 0.000 0.698 109 A CB 1.612 20.597 19.000 -0.025 0.000 1.289 109 A HN 0.789 nan 8.150 nan 0.000 0.404 110 I N 0.791 121.332 120.570 -0.048 0.000 2.647 110 I HA 0.790 4.960 4.170 -0.000 0.000 0.295 110 I C -0.131 175.951 176.117 -0.057 0.000 1.078 110 I CA -0.638 60.636 61.300 -0.043 0.000 1.048 110 I CB 1.984 39.958 38.000 -0.043 0.000 1.239 110 I HN 0.964 nan 8.210 nan 0.000 0.421 111 A N 3.788 126.582 122.820 -0.045 0.000 2.437 111 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 111 A C -0.637 176.923 177.584 -0.040 0.000 1.173 111 A CA -0.224 51.780 52.037 -0.056 0.000 0.785 111 A CB 0.997 19.964 19.000 -0.056 0.000 1.351 111 A HN 0.815 nan 8.150 nan 0.000 0.431 112 D N -1.611 118.757 120.400 -0.053 0.000 2.947 112 D HA -0.163 4.477 4.640 -0.000 0.000 0.224 112 D C -0.157 176.137 176.300 -0.010 0.000 1.132 112 D CA 1.761 55.740 54.000 -0.035 0.000 0.801 112 D CB -2.149 38.643 40.800 -0.014 0.000 1.097 112 D HN 0.897 nan 8.370 nan 0.000 0.431 113 I N -3.663 116.897 120.570 -0.017 0.000 2.910 113 I HA 0.531 4.701 4.170 -0.000 0.000 0.310 113 I C 0.245 176.377 176.117 0.024 0.000 1.043 113 I CA -0.937 60.390 61.300 0.045 0.000 1.053 113 I CB 1.341 39.394 38.000 0.088 0.000 1.242 113 I HN -0.315 nan 8.210 nan 0.000 0.452 114 D N 2.537 123.001 120.400 0.107 0.000 2.498 114 D HA 0.049 4.689 4.640 -0.000 0.000 0.229 114 D C 1.280 177.597 176.300 0.027 0.000 1.188 114 D CA 0.353 54.391 54.000 0.065 0.000 1.028 114 D CB 0.457 41.318 40.800 0.102 0.000 1.087 114 D HN 0.806 nan 8.370 nan 0.000 0.510 115 T N 0.501 115.003 114.554 -0.085 0.000 3.007 115 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 115 T C 1.824 176.428 174.700 -0.161 0.000 1.107 115 T CA 0.600 62.600 62.100 -0.166 0.000 1.118 115 T CB 0.150 68.918 68.868 -0.166 0.000 0.889 115 T HN 0.290 nan 8.240 nan 0.000 0.506 116 R N 1.617 122.045 120.500 -0.119 0.000 2.073 116 R HA 0.079 4.418 4.340 -0.000 0.000 0.229 116 R C 2.552 178.781 176.300 -0.119 0.000 1.120 116 R CA 1.341 57.357 56.100 -0.140 0.000 0.967 116 R CB -0.262 29.974 30.300 -0.107 0.000 0.862 116 R HN 0.473 nan 8.270 nan 0.000 0.436 117 K N 0.332 120.713 120.400 -0.031 0.000 2.063 117 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 117 K C 1.993 178.630 176.600 0.061 0.000 1.048 117 K CA 1.529 57.837 56.287 0.035 0.000 0.928 117 K CB -0.229 32.349 32.500 0.131 0.000 0.713 117 K HN 0.215 nan 8.250 nan 0.000 0.442 118 L N 1.599 122.838 121.223 0.027 0.000 1.994 118 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 118 L C 2.017 178.785 176.870 -0.170 0.000 1.071 118 L CA 2.175 56.938 54.840 -0.128 0.000 0.745 118 L CB -1.111 40.631 42.059 -0.529 0.000 0.892 118 L HN 0.206 nan 8.230 nan 0.000 0.431 119 T N -0.074 114.304 114.554 -0.293 0.000 2.665 119 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 119 T C 1.992 176.381 174.700 -0.518 0.000 1.035 119 T CA 1.962 63.711 62.100 -0.585 0.000 1.151 119 T CB -0.241 68.143 68.868 -0.807 0.000 0.862 119 T HN 0.377 nan 8.240 nan 0.000 0.438 120 R N 0.169 120.473 120.500 -0.326 0.000 2.096 120 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 120 R C 2.407 178.617 176.300 -0.150 0.000 1.127 120 R CA 0.952 56.912 56.100 -0.233 0.000 0.968 120 R CB -0.508 29.702 30.300 -0.151 0.000 0.861 120 R HN 0.252 nan 8.270 nan 0.000 0.440 121 L N 0.953 122.126 121.223 -0.085 0.000 2.056 121 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 121 L C 1.862 178.721 176.870 -0.018 0.000 1.078 121 L CA 1.595 56.423 54.840 -0.021 0.000 0.749 121 L CB -0.226 41.865 42.059 0.053 0.000 0.901 121 L HN 0.113 nan 8.230 nan 0.000 0.433 122 L N -0.684 120.522 121.223 -0.028 0.000 2.093 122 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 122 L C 2.801 179.652 176.870 -0.031 0.000 1.085 122 L CA 1.356 56.220 54.840 0.040 0.000 0.755 122 L CB -0.616 41.545 42.059 0.170 0.000 0.904 122 L HN 0.333 nan 8.230 nan 0.000 0.435 123 R N 0.177 120.541 120.500 -0.228 0.000 2.066 123 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 123 R C 2.149 178.362 176.300 -0.145 0.000 1.131 123 R CA 1.300 57.068 56.100 -0.553 0.000 0.955 123 R CB 0.056 30.020 30.300 -0.561 0.000 0.851 123 R HN 0.255 nan 8.270 nan 0.000 0.432 124 E N 0.624 120.783 120.200 -0.069 0.000 2.072 124 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 124 E C 1.518 178.150 176.600 0.054 0.000 0.982 124 E CA 1.269 57.673 56.400 0.008 0.000 0.803 124 E CB 0.124 29.816 29.700 -0.013 0.000 0.755 124 E HN 0.344 nan 8.360 nan 0.000 0.453 125 K N -0.500 119.931 120.400 0.052 0.000 2.355 125 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 125 K C 0.453 177.111 176.600 0.096 0.000 1.039 125 K CA 0.440 56.767 56.287 0.066 0.000 1.075 125 K CB 1.258 33.787 32.500 0.048 0.000 0.870 125 K HN 0.152 nan 8.250 nan 0.000 0.540 126 G N 1.331 110.216 108.800 0.141 0.000 2.663 126 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 126 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 126 G C -0.497 174.487 174.900 0.140 0.000 1.288 126 G CA -0.717 44.491 45.100 0.180 0.000 0.836 126 G HN 0.248 nan 8.290 nan 0.000 0.584 127 A N 0.234 123.138 122.820 0.141 0.000 2.555 127 A HA 0.538 4.858 4.320 -0.000 0.000 0.233 127 A C 0.668 178.295 177.584 0.071 0.000 1.060 127 A CA 1.403 53.498 52.037 0.097 0.000 0.759 127 A CB 0.299 19.337 19.000 0.062 0.000 0.995 127 A HN 0.953 nan 8.150 nan 0.000 0.506 128 Q N 0.402 120.234 119.800 0.054 0.000 2.456 128 Q HA 0.286 4.625 4.340 -0.000 0.000 0.284 128 Q C -1.243 174.774 176.000 0.028 0.000 1.061 128 Q CA -1.071 54.763 55.803 0.052 0.000 0.799 128 Q CB 1.842 30.610 28.738 0.050 0.000 1.445 128 Q HN 0.857 nan 8.270 nan 0.000 0.411 129 N N -0.132 118.595 118.700 0.045 0.000 2.509 129 N HA 0.659 5.399 4.740 -0.000 0.000 0.287 129 N C -0.484 175.007 175.510 -0.031 0.000 1.121 129 N CA 0.002 53.048 53.050 -0.006 0.000 0.977 129 N CB 1.661 40.229 38.487 0.135 0.000 1.167 129 N HN 0.732 nan 8.380 nan 0.000 0.476 130 G N -1.206 107.530 108.800 -0.106 0.000 2.682 130 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 130 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 130 G C -1.641 173.206 174.900 -0.087 0.000 1.425 130 G CA -0.404 44.658 45.100 -0.063 0.000 0.807 130 G HN 0.664 nan 8.290 nan 0.000 0.482 131 C N 0.335 119.606 119.300 -0.047 0.000 2.547 131 C HA 0.815 5.275 4.460 -0.000 0.000 0.313 131 C C -0.656 174.312 174.990 -0.038 0.000 1.191 131 C CA -0.750 58.242 59.018 -0.045 0.000 1.474 131 C CB -0.095 27.638 27.740 -0.012 0.000 2.081 131 C HN 0.595 nan 8.230 nan 0.000 0.476 132 I N 5.996 126.540 120.570 -0.043 0.000 2.354 132 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 132 I C -0.269 175.836 176.117 -0.019 0.000 0.989 132 I CA -0.265 61.013 61.300 -0.036 0.000 1.188 132 I CB 1.323 39.295 38.000 -0.046 0.000 1.342 132 I HN 0.511 nan 8.210 nan 0.000 0.457 133 I N 5.949 126.513 120.570 -0.011 0.000 2.382 133 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 133 I C -0.045 176.075 176.117 0.004 0.000 1.007 133 I CA -0.461 60.840 61.300 0.000 0.000 1.142 133 I CB 1.667 39.672 38.000 0.008 0.000 1.289 133 I HN 0.609 nan 8.210 nan 0.000 0.453 134 A N 5.359 128.181 122.820 0.003 0.000 2.256 134 A HA 0.896 5.216 4.320 -0.000 0.000 0.317 134 A C 0.075 177.664 177.584 0.010 0.000 1.318 134 A CA -0.289 51.752 52.037 0.006 0.000 0.894 134 A CB 0.709 19.709 19.000 0.001 0.000 1.165 134 A HN 0.885 nan 8.150 nan 0.000 0.525 135 G N 0.597 109.406 108.800 0.015 0.000 2.441 135 G HA2 0.356 4.316 3.960 -0.000 0.000 0.294 135 G HA3 0.356 4.316 3.960 -0.000 0.000 0.294 135 G C -0.055 174.855 174.900 0.017 0.000 1.393 135 G CA -0.148 44.960 45.100 0.014 0.000 0.796 135 G HN 0.323 nan 8.290 nan 0.000 0.494 136 D N -0.279 120.129 120.400 0.013 0.000 2.160 136 D HA -0.140 4.499 4.640 -0.000 0.000 0.189 136 D C 0.412 176.721 176.300 0.015 0.000 1.003 136 D CA 1.674 55.681 54.000 0.012 0.000 0.846 136 D CB 0.206 41.011 40.800 0.008 0.000 0.949 136 D HN 0.287 nan 8.370 nan 0.000 0.446 137 N N 0.260 118.971 118.700 0.017 0.000 2.707 137 N HA 0.215 4.955 4.740 -0.000 0.000 0.249 137 N C -2.693 172.833 175.510 0.027 0.000 1.299 137 N CA -0.773 52.289 53.050 0.020 0.000 0.769 137 N CB 1.959 40.454 38.487 0.013 0.000 1.236 137 N HN -0.059 nan 8.380 nan 0.000 0.524 138 P HA 0.053 nan 4.420 nan 0.000 0.267 138 P C -0.679 176.650 177.300 0.047 0.000 1.209 138 P CA 0.004 63.129 63.100 0.041 0.000 0.763 138 P CB 0.630 32.360 31.700 0.049 0.000 0.816 139 D N 2.397 122.818 120.400 0.035 0.000 2.365 139 D HA 0.227 4.867 4.640 -0.000 0.000 0.237 139 D C 1.100 177.421 176.300 0.035 0.000 1.190 139 D CA -0.192 53.828 54.000 0.033 0.000 0.867 139 D CB 1.089 41.903 40.800 0.024 0.000 1.050 139 D HN 0.297 nan 8.370 nan 0.000 0.491 140 A N 3.756 126.604 122.820 0.047 0.000 2.015 140 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 140 A C 2.022 179.622 177.584 0.027 0.000 1.163 140 A CA 1.568 53.629 52.037 0.041 0.000 0.646 140 A CB -0.168 18.871 19.000 0.066 0.000 0.806 140 A HN 0.598 nan 8.150 nan 0.000 0.448 141 A N -0.581 122.254 122.820 0.026 0.000 1.929 141 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 141 A C 2.050 179.647 177.584 0.022 0.000 1.176 141 A CA 1.584 53.634 52.037 0.021 0.000 0.628 141 A CB -0.475 18.537 19.000 0.019 0.000 0.816 141 A HN 0.587 nan 8.150 nan 0.000 0.444 142 L N -0.327 120.909 121.223 0.022 0.000 2.109 142 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 142 L C 2.568 179.453 176.870 0.024 0.000 1.086 142 L CA 1.941 56.795 54.840 0.023 0.000 0.760 142 L CB -0.857 41.215 42.059 0.021 0.000 0.910 142 L HN 0.323 nan 8.230 nan 0.000 0.437 143 A N -0.852 121.981 122.820 0.021 0.000 1.930 143 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 143 A C 2.174 179.771 177.584 0.021 0.000 1.175 143 A CA 1.596 53.643 52.037 0.017 0.000 0.627 143 A CB -0.838 18.167 19.000 0.008 0.000 0.815 143 A HN 0.433 nan 8.150 nan 0.000 0.443 144 L N 0.104 121.341 121.223 0.022 0.000 2.141 144 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 144 L C 2.161 179.052 176.870 0.035 0.000 1.094 144 L CA 2.449 57.305 54.840 0.027 0.000 0.763 144 L CB -0.484 41.588 42.059 0.022 0.000 0.908 144 L HN 0.609 nan 8.230 nan 0.000 0.437 145 E N -0.775 119.445 120.200 0.033 0.000 2.112 145 E HA -0.197 4.152 4.350 -0.000 0.000 0.190 145 E C 2.041 178.670 176.600 0.050 0.000 0.979 145 E CA 0.698 57.121 56.400 0.038 0.000 0.814 145 E CB 0.081 29.799 29.700 0.030 0.000 0.762 145 E HN 0.497 nan 8.360 nan 0.000 0.460 146 K N 0.266 120.695 120.400 0.047 0.000 2.057 146 K HA -0.072 4.247 4.320 -0.000 0.000 0.206 146 K C 2.144 178.794 176.600 0.084 0.000 1.050 146 K CA 0.997 57.321 56.287 0.061 0.000 0.935 146 K CB -0.079 32.447 32.500 0.045 0.000 0.715 146 K HN 0.090 nan 8.250 nan 0.000 0.439 147 A N 1.667 124.524 122.820 0.062 0.000 1.877 147 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 147 A C 2.036 179.689 177.584 0.115 0.000 1.186 147 A CA 1.340 53.418 52.037 0.067 0.000 0.620 147 A CB -0.388 18.635 19.000 0.040 0.000 0.822 147 A HN 0.201 nan 8.150 nan 0.000 0.443 148 R N -0.565 119.989 120.500 0.089 0.000 2.115 148 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 148 R C 2.265 178.624 176.300 0.099 0.000 1.111 148 R CA 1.009 57.162 56.100 0.088 0.000 0.976 148 R CB -0.381 29.954 30.300 0.058 0.000 0.870 148 R HN 0.503 nan 8.270 nan 0.000 0.445 149 A N 1.020 123.902 122.820 0.102 0.000 2.119 149 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 149 A C 0.650 178.300 177.584 0.110 0.000 1.153 149 A CA 0.033 52.121 52.037 0.085 0.000 0.692 149 A CB -0.364 18.683 19.000 0.078 0.000 0.799 149 A HN 0.260 nan 8.150 nan 0.000 0.458 150 F N 1.770 121.733 119.950 0.023 0.000 2.578 150 F HA 0.236 4.763 4.527 -0.000 0.000 0.381 150 F C -1.181 174.635 175.800 0.028 0.000 1.069 150 F CA -2.042 55.974 58.000 0.027 0.000 1.231 150 F CB 0.857 39.874 39.000 0.028 0.000 1.086 150 F HN 0.026 nan 8.300 nan 0.000 0.564 151 P HA 0.137 nan 4.420 nan 0.000 0.226 151 P C 0.232 177.267 177.300 -0.441 0.000 1.153 151 P CA 1.263 64.087 63.100 -0.461 0.000 0.777 151 P CB -0.256 31.209 31.700 -0.393 0.000 0.794 152 G N -0.535 107.781 108.800 -0.806 0.000 2.690 152 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 152 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 152 G C -0.109 174.767 174.900 -0.040 0.000 1.277 152 G CA -0.570 44.471 45.100 -0.098 0.000 0.799 152 G HN 0.091 nan 8.290 nan 0.000 0.613 153 L N 1.000 122.355 121.223 0.221 0.000 2.313 153 L HA 0.171 4.511 4.340 -0.000 0.000 0.214 153 L C 1.664 178.685 176.870 0.252 0.000 1.119 153 L CA 0.814 55.802 54.840 0.246 0.000 0.809 153 L CB -0.919 41.336 42.059 0.326 0.000 0.933 153 L HN 0.703 nan 8.230 nan 0.000 0.449 154 N N 0.382 119.213 118.700 0.219 0.000 2.434 154 N HA 0.310 5.050 4.740 -0.000 0.000 0.268 154 N C 1.123 176.698 175.510 0.108 0.000 1.256 154 N CA 1.149 54.342 53.050 0.238 0.000 0.914 154 N CB 0.300 38.879 38.487 0.154 0.000 1.088 154 N HN 0.326 nan 8.380 nan 0.000 0.478 155 G N 2.960 111.801 108.800 0.068 0.000 2.175 155 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 155 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 155 G C 0.120 175.006 174.900 -0.023 0.000 0.982 155 G CA 0.138 45.236 45.100 -0.005 0.000 0.641 155 G HN 0.608 nan 8.290 nan 0.000 0.527 156 M N 1.936 121.532 119.600 -0.005 0.000 2.088 156 M HA 0.415 4.895 4.480 -0.000 0.000 0.346 156 M C -0.837 175.453 176.300 -0.018 0.000 1.111 156 M CA -0.741 54.558 55.300 -0.003 0.000 1.017 156 M CB 0.890 33.506 32.600 0.027 0.000 1.568 156 M HN 0.113 nan 8.290 nan 0.000 0.445 157 D N 5.178 125.573 120.400 -0.008 0.000 2.316 157 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 157 D C 0.156 176.482 176.300 0.044 0.000 1.171 157 D CA 0.022 54.024 54.000 0.004 0.000 0.856 157 D CB 0.826 41.657 40.800 0.052 0.000 1.090 157 D HN 0.744 nan 8.370 nan 0.000 0.476 158 L N 3.233 124.480 121.223 0.042 0.000 2.609 158 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 158 L C 2.343 179.265 176.870 0.087 0.000 1.087 158 L CA 0.140 55.023 54.840 0.072 0.000 0.874 158 L CB -0.015 42.095 42.059 0.085 0.000 1.114 158 L HN 0.442 nan 8.230 nan 0.000 0.488 159 A N 1.926 124.801 122.820 0.091 0.000 1.917 159 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 159 A C 2.284 179.983 177.584 0.192 0.000 1.182 159 A CA 2.277 54.410 52.037 0.162 0.000 0.633 159 A CB -0.433 18.696 19.000 0.214 0.000 0.819 159 A HN 0.529 nan 8.150 nan 0.000 0.448 160 K N -1.237 119.279 120.400 0.193 0.000 2.283 160 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 160 K C 1.272 177.920 176.600 0.080 0.000 1.048 160 K CA 1.428 57.787 56.287 0.121 0.000 0.948 160 K CB -0.078 32.455 32.500 0.056 0.000 0.742 160 K HN 0.249 nan 8.250 nan 0.000 0.458 161 E N 1.083 121.337 120.200 0.091 0.000 2.112 161 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 161 E C 2.126 178.785 176.600 0.100 0.000 0.979 161 E CA 1.448 57.900 56.400 0.086 0.000 0.814 161 E CB 0.173 29.929 29.700 0.095 0.000 0.762 161 E HN 0.423 nan 8.360 nan 0.000 0.460 162 V N -2.097 117.880 119.914 0.104 0.000 3.565 162 V HA 0.172 4.292 4.120 -0.000 0.000 0.260 162 V C 1.369 177.524 176.094 0.102 0.000 1.231 162 V CA 0.270 62.635 62.300 0.108 0.000 1.100 162 V CB -0.100 31.753 31.823 0.049 0.000 0.807 162 V HN -0.006 nan 8.190 nan 0.000 0.454 163 T N 1.582 116.197 114.554 0.101 0.000 2.788 163 T HA 0.103 4.453 4.350 -0.000 0.000 0.333 163 T C 0.445 175.201 174.700 0.093 0.000 1.090 163 T CA 1.219 63.375 62.100 0.094 0.000 1.094 163 T CB 0.571 69.494 68.868 0.092 0.000 0.999 163 T HN 0.730 nan 8.240 nan 0.000 0.549 164 T N 1.540 116.159 114.554 0.108 0.000 2.897 164 T HA 0.518 4.868 4.350 -0.000 0.000 0.294 164 T C 1.306 176.058 174.700 0.087 0.000 1.004 164 T CA -0.155 62.021 62.100 0.127 0.000 1.106 164 T CB 0.378 69.401 68.868 0.258 0.000 0.949 164 T HN 0.722 nan 8.240 nan 0.000 0.520 165 A N 4.424 127.283 122.820 0.066 0.000 1.858 165 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 165 A C 0.935 178.548 177.584 0.049 0.000 1.190 165 A CA 1.182 53.245 52.037 0.044 0.000 0.617 165 A CB -0.310 18.709 19.000 0.031 0.000 0.827 165 A HN 0.878 nan 8.150 nan 0.000 0.443 166 E N -1.943 118.301 120.200 0.073 0.000 2.316 166 E HA 0.640 4.990 4.350 -0.000 0.000 0.258 166 E C -0.637 176.054 176.600 0.152 0.000 0.952 166 E CA -0.618 55.832 56.400 0.083 0.000 0.818 166 E CB 1.635 31.380 29.700 0.074 0.000 1.260 166 E HN 0.362 nan 8.360 nan 0.000 0.416 167 A N 1.009 123.905 122.820 0.125 0.000 2.309 167 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 167 A C -1.253 176.467 177.584 0.226 0.000 1.165 167 A CA -0.340 51.773 52.037 0.127 0.000 0.821 167 A CB -0.015 18.996 19.000 0.017 0.000 1.102 167 A HN 0.553 nan 8.150 nan 0.000 0.500 168 Y N -0.255 120.081 120.300 0.060 0.000 2.662 168 Y HA 0.815 5.365 4.550 -0.000 0.000 0.335 168 Y C 0.111 176.083 175.900 0.119 0.000 1.066 168 Y CA -1.774 56.377 58.100 0.085 0.000 1.116 168 Y CB 0.769 39.291 38.460 0.103 0.000 1.308 168 Y HN 0.433 nan 8.280 nan 0.000 0.502 169 S N 1.285 117.101 115.700 0.193 0.000 2.489 169 S HA 0.408 4.878 4.470 -0.000 0.000 0.291 169 S C -1.788 172.936 174.600 0.205 0.000 1.151 169 S CA -0.571 57.708 58.200 0.131 0.000 1.082 169 S CB 0.391 63.658 63.200 0.110 0.000 1.019 169 S HN 0.691 nan 8.310 nan 0.000 0.492 170 W N 4.366 125.664 121.300 -0.003 0.000 2.619 170 W HA 0.385 5.045 4.660 -0.000 0.000 0.327 170 W C -0.360 176.176 176.519 0.030 0.000 1.027 170 W CA -0.706 56.660 57.345 0.036 0.000 1.233 170 W CB 1.475 30.928 29.460 -0.012 0.000 1.370 170 W HN 0.755 nan 8.180 nan 0.000 0.453 171 T N 0.979 115.412 114.554 -0.201 0.000 3.460 171 T HA 0.145 4.495 4.350 -0.000 0.000 0.304 171 T C -0.226 174.399 174.700 -0.124 0.000 0.991 171 T CA -0.204 61.864 62.100 -0.054 0.000 0.975 171 T CB 0.332 69.177 68.868 -0.039 0.000 1.196 171 T HN 0.494 nan 8.240 nan 0.000 0.490 172 Q N 0.608 120.229 119.800 -0.299 0.000 2.256 172 Q HA 0.647 4.987 4.340 -0.000 0.000 0.257 172 Q C 0.290 176.415 176.000 0.209 0.000 0.936 172 Q CA -0.651 55.082 55.803 -0.117 0.000 0.903 172 Q CB 1.426 29.982 28.738 -0.304 0.000 1.263 172 Q HN 0.504 nan 8.270 nan 0.000 0.440 173 G N 1.477 110.357 108.800 0.133 0.000 2.543 173 G HA2 0.300 4.260 3.960 -0.000 0.000 0.267 173 G HA3 0.300 4.260 3.960 -0.000 0.000 0.267 173 G C -0.677 174.321 174.900 0.163 0.000 1.406 173 G CA -0.545 44.639 45.100 0.140 0.000 1.048 173 G HN 0.619 nan 8.290 nan 0.000 0.548 174 S N -0.761 115.011 115.700 0.120 0.000 2.592 174 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 174 S C -0.444 174.287 174.600 0.217 0.000 1.326 174 S CA -0.448 57.846 58.200 0.156 0.000 1.024 174 S CB 0.902 64.165 63.200 0.105 0.000 0.921 174 S HN 0.490 nan 8.310 nan 0.000 0.527 175 W N 2.688 124.015 121.300 0.045 0.000 2.129 175 W HA 0.457 5.117 4.660 -0.000 0.000 0.349 175 W C 0.071 176.617 176.519 0.044 0.000 1.279 175 W CA -0.197 57.176 57.345 0.046 0.000 1.306 175 W CB 0.461 29.951 29.460 0.049 0.000 1.140 175 W HN 0.648 nan 8.180 nan 0.000 0.613 176 T N 2.552 116.637 114.554 -0.780 0.000 2.894 176 T HA 0.231 4.581 4.350 -0.000 0.000 0.309 176 T C -0.135 173.467 174.700 -1.830 0.000 1.208 176 T CA -0.739 60.804 62.100 -0.928 0.000 1.016 176 T CB 1.502 70.118 68.868 -0.421 0.000 1.192 176 T HN 0.727 nan 8.240 nan 0.000 0.491 177 L N 2.037 122.480 121.223 -1.301 0.000 2.093 177 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 177 L C 2.615 179.233 176.870 -0.419 0.000 1.085 177 L CA 2.817 57.174 54.840 -0.806 0.000 0.755 177 L CB -0.889 41.101 42.059 -0.116 0.000 0.904 177 L HN 1.041 nan 8.230 nan 0.000 0.435 178 T N -3.992 110.362 114.554 -0.333 0.000 2.809 178 T HA 0.039 4.389 4.350 -0.000 0.000 0.260 178 T C 1.856 176.435 174.700 -0.201 0.000 1.039 178 T CA 0.724 62.709 62.100 -0.192 0.000 1.141 178 T CB -1.218 67.575 68.868 -0.126 0.000 0.869 178 T HN 0.358 nan 8.240 nan 0.000 0.437 179 G N 1.032 109.667 108.800 -0.275 0.000 2.408 179 G HA2 0.442 4.402 3.960 -0.000 0.000 0.213 179 G HA3 0.442 4.402 3.960 -0.000 0.000 0.213 179 G C 0.996 175.749 174.900 -0.246 0.000 1.177 179 G CA 0.354 45.323 45.100 -0.218 0.000 0.802 179 G HN 1.138 nan 8.290 nan 0.000 0.533 180 G N -0.680 107.822 108.800 -0.497 0.000 2.508 180 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 180 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 180 G C -0.380 174.453 174.900 -0.112 0.000 1.287 180 G CA -0.363 44.511 45.100 -0.376 0.000 0.916 180 G HN 0.620 nan 8.290 nan 0.000 0.574 181 L N 3.035 124.346 121.223 0.147 0.000 2.331 181 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 181 L C -1.132 175.775 176.870 0.062 0.000 1.106 181 L CA -1.430 53.512 54.840 0.169 0.000 0.824 181 L CB 0.989 43.170 42.059 0.204 0.000 1.142 181 L HN 0.544 nan 8.230 nan 0.000 0.443 182 P HA 0.136 nan 4.420 nan 0.000 0.276 182 P C -1.054 176.242 177.300 -0.006 0.000 1.244 182 P CA -0.651 62.453 63.100 0.008 0.000 0.801 182 P CB 0.690 32.396 31.700 0.011 0.000 1.006 183 Q N -0.038 119.749 119.800 -0.023 0.000 2.394 183 Q HA 0.426 4.765 4.340 -0.000 0.000 0.248 183 Q C 0.255 176.217 176.000 -0.064 0.000 0.992 183 Q CA -0.424 55.355 55.803 -0.041 0.000 0.888 183 Q CB 0.516 29.232 28.738 -0.036 0.000 1.257 183 Q HN 0.572 nan 8.270 nan 0.000 0.462 184 A N 2.392 125.152 122.820 -0.101 0.000 2.386 184 A HA 0.174 4.494 4.320 -0.000 0.000 0.248 184 A C -0.303 177.230 177.584 -0.085 0.000 1.082 184 A CA -0.174 51.784 52.037 -0.132 0.000 0.789 184 A CB 0.350 19.218 19.000 -0.219 0.000 1.025 184 A HN 0.638 nan 8.150 nan 0.000 0.490 185 K N 0.559 120.916 120.400 -0.072 0.000 2.102 185 K HA 0.302 4.622 4.320 -0.000 0.000 0.244 185 K C -0.513 176.061 176.600 -0.044 0.000 1.021 185 K CA -0.246 56.013 56.287 -0.047 0.000 0.913 185 K CB 0.588 33.068 32.500 -0.032 0.000 1.062 185 K HN 0.573 nan 8.250 nan 0.000 0.485 186 K N 1.840 122.218 120.400 -0.036 0.000 2.227 186 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 186 K C 0.577 177.160 176.600 -0.028 0.000 1.041 186 K CA -0.141 56.128 56.287 -0.031 0.000 0.905 186 K CB 1.052 33.534 32.500 -0.030 0.000 1.068 186 K HN 0.514 nan 8.250 nan 0.000 0.470 187 E N 2.102 122.289 120.200 -0.022 0.000 2.197 187 E HA -0.337 4.013 4.350 -0.000 0.000 0.205 187 E C 0.629 177.210 176.600 -0.032 0.000 1.029 187 E CA 1.845 58.235 56.400 -0.017 0.000 0.828 187 E CB -0.099 29.591 29.700 -0.016 0.000 0.737 187 E HN 0.657 nan 8.360 nan 0.000 0.464 188 D N 1.291 121.669 120.400 -0.037 0.000 2.144 188 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 188 D C 1.589 177.853 176.300 -0.060 0.000 0.984 188 D CA 0.925 54.897 54.000 -0.046 0.000 0.834 188 D CB -0.378 40.399 40.800 -0.039 0.000 0.955 188 D HN 0.342 nan 8.370 nan 0.000 0.465 189 E N 0.031 120.197 120.200 -0.055 0.000 2.204 189 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 189 E C 0.295 176.840 176.600 -0.091 0.000 0.990 189 E CA 0.395 56.757 56.400 -0.063 0.000 0.821 189 E CB 0.051 29.722 29.700 -0.048 0.000 0.750 189 E HN 0.319 nan 8.360 nan 0.000 0.477 190 L N 1.172 122.341 121.223 -0.091 0.000 2.276 190 L HA 0.229 4.569 4.340 -0.000 0.000 0.286 190 L C -1.812 174.940 176.870 -0.195 0.000 1.024 190 L CA -1.721 53.040 54.840 -0.131 0.000 0.826 190 L CB 1.109 43.136 42.059 -0.053 0.000 1.211 190 L HN -0.174 nan 8.230 nan 0.000 0.422 191 P HA -0.121 nan 4.420 nan 0.000 0.216 191 P C -0.148 176.873 177.300 -0.464 0.000 1.150 191 P CA 1.315 64.075 63.100 -0.566 0.000 0.837 191 P CB 0.040 31.086 31.700 -1.090 0.000 0.786 192 F N -1.834 118.130 119.950 0.023 0.000 2.492 192 F HA 0.434 4.961 4.527 -0.000 0.000 0.327 192 F C 0.785 176.640 175.800 0.092 0.000 1.079 192 F CA -1.454 56.566 58.000 0.034 0.000 0.967 192 F CB 0.441 39.423 39.000 -0.029 0.000 1.169 192 F HN -0.133 nan 8.300 nan 0.000 0.472 193 H N 2.007 121.191 119.070 0.189 0.000 2.551 193 H HA 0.654 5.210 4.556 -0.000 0.000 0.321 193 H C -1.672 173.718 175.328 0.103 0.000 1.028 193 H CA -0.499 55.617 56.048 0.112 0.000 1.215 193 H CB 1.492 31.300 29.762 0.077 0.000 1.414 193 H HN 0.498 nan 8.280 nan 0.000 0.480 194 V N 6.142 125.928 119.914 -0.214 0.000 2.555 194 V HA 0.198 4.318 4.120 -0.000 0.000 0.302 194 V C -0.159 175.721 176.094 -0.356 0.000 1.038 194 V CA -0.803 61.405 62.300 -0.152 0.000 0.887 194 V CB 1.941 33.808 31.823 0.073 0.000 0.991 194 V HN 0.506 nan 8.190 nan 0.000 0.434 195 V N 4.007 123.775 119.914 -0.243 0.000 2.370 195 V HA 0.740 4.860 4.120 -0.000 0.000 0.283 195 V C 0.326 176.381 176.094 -0.064 0.000 1.023 195 V CA -0.361 61.801 62.300 -0.230 0.000 0.857 195 V CB 1.478 33.179 31.823 -0.203 0.000 0.985 195 V HN 0.984 nan 8.190 nan 0.000 0.443 196 A N 4.971 127.741 122.820 -0.083 0.000 2.304 196 A HA 0.717 5.037 4.320 -0.000 0.000 0.314 196 A C -1.008 176.492 177.584 -0.140 0.000 1.187 196 A CA -0.480 51.578 52.037 0.035 0.000 0.810 196 A CB 0.372 19.426 19.000 0.089 0.000 1.183 196 A HN 0.696 nan 8.150 nan 0.000 0.487 197 Y N 1.680 121.791 120.300 -0.315 0.000 2.496 197 Y HA 0.121 4.671 4.550 -0.000 0.000 0.334 197 Y C 0.723 176.171 175.900 -0.754 0.000 1.080 197 Y CA 0.623 58.374 58.100 -0.581 0.000 1.355 197 Y CB 0.701 38.639 38.460 -0.871 0.000 1.193 197 Y HN 0.692 nan 8.280 nan 0.000 0.523 198 D N 4.038 124.203 120.400 -0.391 0.000 2.402 198 D HA 0.061 4.701 4.640 -0.000 0.000 0.235 198 D C -0.445 175.735 176.300 -0.200 0.000 1.226 198 D CA 0.039 53.900 54.000 -0.232 0.000 0.918 198 D CB -0.189 40.578 40.800 -0.055 0.000 1.043 198 D HN 0.335 nan 8.370 nan 0.000 0.506 199 F N 1.188 121.172 119.950 0.056 0.000 2.693 199 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 199 F C 1.747 177.546 175.800 -0.002 0.000 1.097 199 F CA -0.179 57.839 58.000 0.029 0.000 1.330 199 F CB 0.361 39.334 39.000 -0.044 0.000 1.067 199 F HN 0.509 nan 8.300 nan 0.000 0.565 200 G N 0.627 109.500 108.800 0.121 0.000 2.629 200 G HA2 0.143 4.103 3.960 -0.000 0.000 0.154 200 G HA3 0.143 4.103 3.960 -0.000 0.000 0.154 200 G C -0.039 174.877 174.900 0.027 0.000 1.077 200 G CA -0.621 44.500 45.100 0.035 0.000 0.831 200 G HN 0.517 nan 8.290 nan 0.000 0.495 201 A N 0.353 123.199 122.820 0.043 0.000 2.511 201 A HA 0.591 4.911 4.320 -0.000 0.000 0.242 201 A C 0.776 178.369 177.584 0.015 0.000 1.069 201 A CA 0.447 52.511 52.037 0.045 0.000 0.763 201 A CB 0.342 19.361 19.000 0.031 0.000 1.001 201 A HN 0.527 nan 8.150 nan 0.000 0.498 202 K N 1.814 122.233 120.400 0.031 0.000 2.249 202 K HA 0.206 4.525 4.320 -0.000 0.000 0.280 202 K C 0.957 177.511 176.600 -0.077 0.000 1.033 202 K CA -0.371 55.925 56.287 0.016 0.000 0.946 202 K CB 1.052 33.592 32.500 0.066 0.000 1.005 202 K HN 0.702 nan 8.250 nan 0.000 0.469 203 R N 1.426 121.876 120.500 -0.082 0.000 2.133 203 R HA -0.247 4.093 4.340 -0.000 0.000 0.247 203 R C 1.660 177.860 176.300 -0.167 0.000 1.151 203 R CA 1.755 57.743 56.100 -0.188 0.000 0.971 203 R CB -0.284 30.033 30.300 0.027 0.000 0.866 203 R HN 0.558 nan 8.270 nan 0.000 0.447 204 N N 0.486 119.156 118.700 -0.051 0.000 2.166 204 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 204 N C 1.539 177.009 175.510 -0.066 0.000 1.019 204 N CA 1.087 54.123 53.050 -0.023 0.000 0.856 204 N CB -0.002 38.497 38.487 0.020 0.000 0.993 204 N HN 0.166 nan 8.380 nan 0.000 0.426 205 I N 0.236 120.771 120.570 -0.057 0.000 2.179 205 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 205 I C 1.901 177.856 176.117 -0.271 0.000 1.088 205 I CA 0.793 62.054 61.300 -0.065 0.000 1.357 205 I CB -0.385 37.603 38.000 -0.021 0.000 1.051 205 I HN 0.171 nan 8.210 nan 0.000 0.409 206 L N 0.347 121.348 121.223 -0.371 0.000 1.978 206 L HA -0.279 4.061 4.340 -0.000 0.000 0.218 206 L C 2.827 179.546 176.870 -0.252 0.000 1.075 206 L CA 1.794 56.319 54.840 -0.526 0.000 0.767 206 L CB -1.002 40.274 42.059 -1.305 0.000 0.890 206 L HN 0.223 nan 8.230 nan 0.000 0.434 207 R N -0.229 120.202 120.500 -0.115 0.000 2.112 207 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 207 R C 2.324 178.596 176.300 -0.048 0.000 1.137 207 R CA 1.854 58.016 56.100 0.103 0.000 0.944 207 R CB -0.445 29.945 30.300 0.150 0.000 0.857 207 R HN 0.354 nan 8.270 nan 0.000 0.435 208 M N 0.392 119.861 119.600 -0.218 0.000 2.267 208 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 208 M C 2.122 178.140 176.300 -0.470 0.000 1.063 208 M CA 1.414 56.458 55.300 -0.428 0.000 1.090 208 M CB -0.157 32.015 32.600 -0.713 0.000 1.392 208 M HN 0.199 nan 8.290 nan 0.000 0.422 209 L N -1.200 119.811 121.223 -0.353 0.000 2.049 209 L HA -0.139 4.201 4.340 -0.000 0.000 0.203 209 L C 2.409 179.261 176.870 -0.029 0.000 1.074 209 L CA 0.714 55.454 54.840 -0.167 0.000 0.749 209 L CB -0.595 41.399 42.059 -0.109 0.000 0.907 209 L HN 0.060 nan 8.230 nan 0.000 0.439 210 V N 0.121 120.046 119.914 0.019 0.000 2.324 210 V HA -0.331 3.788 4.120 -0.000 0.000 0.250 210 V C 2.097 178.210 176.094 0.033 0.000 1.060 210 V CA 1.950 64.295 62.300 0.074 0.000 1.042 210 V CB -0.546 31.369 31.823 0.152 0.000 0.650 210 V HN 0.455 nan 8.190 nan 0.000 0.450 211 D N -0.190 120.209 120.400 -0.002 0.000 2.182 211 D HA -0.144 4.495 4.640 -0.000 0.000 0.201 211 D C 2.214 178.513 176.300 -0.002 0.000 0.986 211 D CA 1.099 55.092 54.000 -0.011 0.000 0.847 211 D CB -0.240 40.533 40.800 -0.046 0.000 0.942 211 D HN 0.386 nan 8.370 nan 0.000 0.467 212 R N -0.487 120.013 120.500 -0.000 0.000 2.335 212 R HA 0.216 4.556 4.340 -0.000 0.000 0.223 212 R C 0.870 177.254 176.300 0.141 0.000 0.940 212 R CA 0.379 56.514 56.100 0.059 0.000 1.086 212 R CB 0.303 30.632 30.300 0.048 0.000 1.073 212 R HN 0.091 nan 8.270 nan 0.000 0.504 213 G N 0.595 109.436 108.800 0.069 0.000 2.212 213 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.255 213 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.255 213 G C -0.172 174.744 174.900 0.026 0.000 1.062 213 G CA -0.275 44.816 45.100 -0.016 0.000 0.815 213 G HN 0.350 nan 8.290 nan 0.000 0.497 214 C N 1.496 120.875 119.300 0.132 0.000 2.271 214 C HA 0.624 5.084 4.460 -0.000 0.000 0.323 214 C C 1.070 176.140 174.990 0.132 0.000 1.245 214 C CA -1.138 57.995 59.018 0.192 0.000 1.548 214 C CB -0.058 27.788 27.740 0.177 0.000 2.214 214 C HN 0.723 nan 8.230 nan 0.000 0.477 215 R N 3.580 124.158 120.500 0.131 0.000 2.490 215 R HA 0.682 5.022 4.340 -0.000 0.000 0.280 215 R C -1.305 175.098 176.300 0.172 0.000 1.077 215 R CA -0.129 56.062 56.100 0.152 0.000 1.065 215 R CB 0.522 30.907 30.300 0.142 0.000 1.003 215 R HN 0.622 nan 8.270 nan 0.000 0.470 216 L N 1.918 123.241 121.223 0.167 0.000 2.362 216 L HA 0.416 4.755 4.340 -0.000 0.000 0.271 216 L C -0.459 176.454 176.870 0.070 0.000 1.002 216 L CA -0.883 54.002 54.840 0.076 0.000 0.818 216 L CB 2.667 44.770 42.059 0.073 0.000 1.298 216 L HN 0.735 nan 8.230 nan 0.000 0.420 217 T N 3.775 118.286 114.554 -0.070 0.000 2.809 217 T HA 0.491 4.840 4.350 -0.000 0.000 0.296 217 T C -0.262 174.333 174.700 -0.176 0.000 1.015 217 T CA -0.409 61.677 62.100 -0.023 0.000 0.954 217 T CB 0.713 69.722 68.868 0.235 0.000 0.950 217 T HN 0.145 nan 8.240 nan 0.000 0.450 218 I N 5.090 125.481 120.570 -0.298 0.000 2.312 218 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 218 I C 0.550 176.483 176.117 -0.306 0.000 1.031 218 I CA -1.285 59.761 61.300 -0.423 0.000 1.293 218 I CB -0.017 37.465 38.000 -0.863 0.000 1.403 218 I HN 0.339 nan 8.210 nan 0.000 0.484 219 V N 5.551 125.286 119.914 -0.299 0.000 2.667 219 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 219 V C -2.636 173.302 176.094 -0.260 0.000 1.048 219 V CA -2.441 59.686 62.300 -0.288 0.000 0.928 219 V CB 1.768 33.324 31.823 -0.445 0.000 1.004 219 V HN 0.423 nan 8.190 nan 0.000 0.444 220 P HA 0.191 nan 4.420 nan 0.000 0.268 220 P C 0.835 178.108 177.300 -0.045 0.000 1.208 220 P CA 0.705 63.769 63.100 -0.060 0.000 0.777 220 P CB 0.845 32.536 31.700 -0.015 0.000 0.875 221 A N 2.895 125.754 122.820 0.065 0.000 1.948 221 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 221 A C 1.706 179.578 177.584 0.480 0.000 1.177 221 A CA 1.926 54.134 52.037 0.286 0.000 0.636 221 A CB -1.122 18.087 19.000 0.348 0.000 0.815 221 A HN 0.644 nan 8.150 nan 0.000 0.449 222 Q N -0.397 119.503 119.800 0.166 0.000 2.360 222 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 222 Q C 0.029 176.159 176.000 0.215 0.000 0.915 222 Q CA 0.107 55.977 55.803 0.111 0.000 0.943 222 Q CB 0.103 28.646 28.738 -0.326 0.000 1.064 222 Q HN 0.497 nan 8.270 nan 0.000 0.511 223 T N 1.448 116.124 114.554 0.204 0.000 2.946 223 T HA 0.018 4.368 4.350 -0.000 0.000 0.312 223 T C 0.438 175.327 174.700 0.315 0.000 1.066 223 T CA 0.144 62.335 62.100 0.153 0.000 1.138 223 T CB 0.562 69.392 68.868 -0.062 0.000 1.014 223 T HN 0.365 nan 8.240 nan 0.000 0.544 224 S N 2.150 117.967 115.700 0.197 0.000 2.592 224 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 224 S C 1.654 176.387 174.600 0.222 0.000 1.326 224 S CA -0.460 57.841 58.200 0.168 0.000 1.024 224 S CB 1.027 64.283 63.200 0.094 0.000 0.921 224 S HN 0.781 nan 8.310 nan 0.000 0.527 225 A N 2.507 125.359 122.820 0.053 0.000 1.883 225 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 225 A C 2.204 179.937 177.584 0.249 0.000 1.186 225 A CA 1.651 53.677 52.037 -0.019 0.000 0.624 225 A CB -1.003 17.610 19.000 -0.645 0.000 0.822 225 A HN 0.971 nan 8.150 nan 0.000 0.444 226 E N 0.171 120.444 120.200 0.120 0.000 2.153 226 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 226 E C 1.194 177.875 176.600 0.135 0.000 0.988 226 E CA 1.465 57.938 56.400 0.122 0.000 0.811 226 E CB -0.589 29.153 29.700 0.070 0.000 0.746 226 E HN 0.592 nan 8.360 nan 0.000 0.466 227 D N 0.681 121.161 120.400 0.133 0.000 2.178 227 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 227 D C 2.029 178.405 176.300 0.127 0.000 0.974 227 D CA 0.522 54.587 54.000 0.109 0.000 0.841 227 D CB 0.172 41.025 40.800 0.089 0.000 0.953 227 D HN 0.007 nan 8.370 nan 0.000 0.478 228 V N 0.230 120.262 119.914 0.197 0.000 2.346 228 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 228 V C 2.449 178.650 176.094 0.179 0.000 1.037 228 V CA 0.816 63.229 62.300 0.189 0.000 1.029 228 V CB -0.368 31.647 31.823 0.319 0.000 0.663 228 V HN 0.206 nan 8.190 nan 0.000 0.454 229 L N -0.129 121.241 121.223 0.245 0.000 2.089 229 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 229 L C 2.489 179.446 176.870 0.146 0.000 1.079 229 L CA 1.772 56.732 54.840 0.201 0.000 0.758 229 L CB -0.696 41.496 42.059 0.221 0.000 0.891 229 L HN 0.297 nan 8.230 nan 0.000 0.433 230 K N -0.325 120.152 120.400 0.128 0.000 2.360 230 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 230 K C 1.802 178.458 176.600 0.093 0.000 1.046 230 K CA 1.189 57.534 56.287 0.097 0.000 0.940 230 K CB -0.142 32.407 32.500 0.081 0.000 0.748 230 K HN 0.411 nan 8.250 nan 0.000 0.465 231 M N -0.509 119.161 119.600 0.116 0.000 2.556 231 M HA 0.034 4.514 4.480 -0.000 0.000 0.245 231 M C -0.266 176.127 176.300 0.155 0.000 1.128 231 M CA 0.251 55.631 55.300 0.133 0.000 1.069 231 M CB -0.157 32.568 32.600 0.209 0.000 1.469 231 M HN 0.074 nan 8.290 nan 0.000 0.494 232 N N 0.748 119.535 118.700 0.145 0.000 2.714 232 N HA -0.092 4.647 4.740 -0.000 0.000 0.253 232 N C -2.583 173.049 175.510 0.204 0.000 1.024 232 N CA -0.270 52.874 53.050 0.157 0.000 0.726 232 N CB -0.870 37.690 38.487 0.121 0.000 0.908 232 N HN 0.246 nan 8.380 nan 0.000 0.542 233 P HA 0.009 nan 4.420 nan 0.000 0.265 233 P C 0.028 177.389 177.300 0.102 0.000 1.193 233 P CA 0.221 63.399 63.100 0.130 0.000 0.765 233 P CB 0.680 32.373 31.700 -0.011 0.000 0.823 234 D N 1.035 121.498 120.400 0.105 0.000 2.249 234 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 234 D C 1.070 177.277 176.300 -0.154 0.000 0.962 234 D CA 1.168 55.224 54.000 0.094 0.000 0.860 234 D CB 0.341 41.228 40.800 0.145 0.000 0.955 234 D HN 0.595 nan 8.370 nan 0.000 0.505 235 G N -0.089 108.641 108.800 -0.117 0.000 2.667 235 G HA2 0.524 4.484 3.960 -0.000 0.000 0.294 235 G HA3 0.524 4.484 3.960 -0.000 0.000 0.294 235 G C -1.604 173.335 174.900 0.065 0.000 1.467 235 G CA -0.677 44.382 45.100 -0.068 0.000 0.852 235 G HN -0.022 nan 8.290 nan 0.000 0.521 236 I N 0.902 121.546 120.570 0.123 0.000 2.406 236 I HA 0.468 4.637 4.170 -0.000 0.000 0.290 236 I C -1.070 175.141 176.117 0.155 0.000 0.999 236 I CA -0.744 60.574 61.300 0.030 0.000 1.124 236 I CB 1.942 39.755 38.000 -0.312 0.000 1.289 236 I HN 0.432 nan 8.210 nan 0.000 0.441 237 F N 7.310 127.258 119.950 -0.004 0.000 2.458 237 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 237 F C -0.958 174.787 175.800 -0.092 0.000 1.114 237 F CA -0.721 57.209 58.000 -0.116 0.000 0.987 237 F CB 1.111 40.071 39.000 -0.066 0.000 1.130 237 F HN 0.174 nan 8.300 nan 0.000 0.458 238 L N 6.560 127.052 121.223 -1.219 0.000 2.287 238 L HA 0.302 4.642 4.340 -0.000 0.000 0.280 238 L C 0.552 176.881 176.870 -0.902 0.000 1.055 238 L CA -0.677 53.775 54.840 -0.647 0.000 0.863 238 L CB 0.491 42.343 42.059 -0.346 0.000 1.245 238 L HN 0.766 nan 8.230 nan 0.000 0.432 239 S N 3.093 118.525 115.700 -0.446 0.000 2.589 239 S HA 0.064 4.534 4.470 -0.000 0.000 0.256 239 S C 0.373 175.042 174.600 0.115 0.000 1.383 239 S CA -0.445 57.740 58.200 -0.025 0.000 0.983 239 S CB 0.485 63.759 63.200 0.123 0.000 0.908 239 S HN 0.728 nan 8.310 nan 0.000 0.572 240 N N 0.715 119.456 118.700 0.069 0.000 2.413 240 N HA 0.661 5.401 4.740 -0.000 0.000 0.266 240 N C 0.113 175.661 175.510 0.064 0.000 1.238 240 N CA -0.177 52.866 53.050 -0.012 0.000 0.972 240 N CB 0.606 39.120 38.487 0.044 0.000 1.210 240 N HN 1.055 nan 8.380 nan 0.000 0.547 241 G N -1.234 107.568 108.800 0.003 0.000 2.355 241 G HA2 0.344 4.303 3.960 -0.000 0.000 0.296 241 G HA3 0.344 4.303 3.960 -0.000 0.000 0.296 241 G C -3.362 171.523 174.900 -0.026 0.000 1.507 241 G CA -0.851 44.258 45.100 0.015 0.000 0.823 241 G HN 0.494 nan 8.290 nan 0.000 0.569 242 P HA 0.556 nan 4.420 nan 0.000 0.276 242 P C 0.917 178.223 177.300 0.009 0.000 1.252 242 P CA 1.167 64.274 63.100 0.011 0.000 0.802 242 P CB 1.149 32.870 31.700 0.035 0.000 1.035 243 G N 0.654 109.495 108.800 0.069 0.000 2.752 243 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 243 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 243 G C -0.693 174.068 174.900 -0.232 0.000 1.367 243 G CA -0.270 44.860 45.100 0.050 0.000 0.879 243 G HN 0.684 nan 8.290 nan 0.000 0.563 244 D N 0.944 121.095 120.400 -0.415 0.000 2.390 244 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 244 D C -0.263 175.668 176.300 -0.614 0.000 1.144 244 D CA -1.265 52.168 54.000 -0.945 0.000 0.880 244 D CB 1.404 41.871 40.800 -0.556 0.000 1.182 244 D HN 0.082 nan 8.370 nan 0.000 0.451 245 P HA 0.011 nan 4.420 nan 0.000 0.220 245 P C 1.082 178.136 177.300 -0.410 0.000 1.154 245 P CA 0.626 63.430 63.100 -0.493 0.000 0.830 245 P CB 0.108 31.517 31.700 -0.485 0.000 0.803 246 A N 1.749 124.341 122.820 -0.380 0.000 1.954 246 A HA -0.165 4.155 4.320 -0.000 0.000 0.222 246 A C -0.247 177.202 177.584 -0.225 0.000 1.199 246 A CA 2.425 54.299 52.037 -0.270 0.000 0.657 246 A CB -2.471 16.401 19.000 -0.214 0.000 0.823 246 A HN 0.274 nan 8.150 nan 0.000 0.463 247 P HA 0.127 nan 4.420 nan 0.000 0.253 247 P C -0.400 176.809 177.300 -0.151 0.000 1.260 247 P CA 0.190 63.206 63.100 -0.141 0.000 0.800 247 P CB -0.538 31.103 31.700 -0.099 0.000 1.162 248 C N 2.103 121.229 119.300 -0.290 0.000 2.560 248 C HA 0.111 4.571 4.460 -0.000 0.000 0.506 248 C C 1.899 176.510 174.990 -0.632 0.000 1.116 248 C CA -0.761 57.937 59.018 -0.533 0.000 1.425 248 C CB -1.538 25.813 27.740 -0.649 0.000 1.543 248 C HN 0.352 nan 8.230 nan 0.000 0.586 249 D N 1.734 121.937 120.400 -0.328 0.000 2.133 249 D HA -0.287 4.353 4.640 -0.000 0.000 0.195 249 D C 1.491 177.669 176.300 -0.202 0.000 0.997 249 D CA 1.800 55.678 54.000 -0.202 0.000 0.840 249 D CB -0.670 40.099 40.800 -0.052 0.000 0.947 249 D HN 0.661 nan 8.370 nan 0.000 0.452 250 Y N 0.080 120.354 120.300 -0.043 0.000 2.315 250 Y HA 0.181 4.730 4.550 -0.000 0.000 0.288 250 Y C 2.575 178.454 175.900 -0.035 0.000 1.154 250 Y CA 0.599 58.686 58.100 -0.022 0.000 1.229 250 Y CB -1.041 37.432 38.460 0.022 0.000 0.980 250 Y HN 0.130 nan 8.280 nan 0.000 0.540 251 A N 1.833 124.305 122.820 -0.580 0.000 1.843 251 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 251 A C 2.269 179.662 177.584 -0.318 0.000 1.202 251 A CA 1.530 53.334 52.037 -0.389 0.000 0.607 251 A CB -1.036 17.624 19.000 -0.568 0.000 0.847 251 A HN 0.472 nan 8.150 nan 0.000 0.445 252 I N -0.074 120.287 120.570 -0.349 0.000 2.185 252 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 252 I C 2.592 178.574 176.117 -0.226 0.000 1.088 252 I CA 1.949 63.083 61.300 -0.277 0.000 1.347 252 I CB -1.209 36.636 38.000 -0.257 0.000 1.041 252 I HN 0.278 nan 8.210 nan 0.000 0.415 253 T N 1.017 115.450 114.554 -0.202 0.000 2.569 253 T HA -0.190 4.160 4.350 -0.000 0.000 0.263 253 T C 2.122 176.676 174.700 -0.243 0.000 1.074 253 T CA 1.836 63.834 62.100 -0.171 0.000 1.176 253 T CB -0.466 68.339 68.868 -0.104 0.000 0.863 253 T HN 0.510 nan 8.240 nan 0.000 0.410 254 A N 1.009 123.667 122.820 -0.269 0.000 1.927 254 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 254 A C 2.303 179.366 177.584 -0.868 0.000 1.185 254 A CA 1.762 53.500 52.037 -0.499 0.000 0.639 254 A CB -1.041 17.780 19.000 -0.299 0.000 0.820 254 A HN 0.570 nan 8.150 nan 0.000 0.451 255 I N -0.933 119.366 120.570 -0.452 0.000 2.099 255 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 255 I C 2.808 178.810 176.117 -0.191 0.000 1.066 255 I CA 1.969 63.143 61.300 -0.209 0.000 1.324 255 I CB -0.620 37.288 38.000 -0.154 0.000 1.037 255 I HN 0.439 nan 8.210 nan 0.000 0.401 256 Q N 0.352 120.037 119.800 -0.193 0.000 2.268 256 Q HA -0.291 4.048 4.340 -0.000 0.000 0.210 256 Q C 2.130 178.056 176.000 -0.124 0.000 0.988 256 Q CA 1.699 57.424 55.803 -0.131 0.000 0.883 256 Q CB -0.098 28.566 28.738 -0.124 0.000 0.911 256 Q HN 0.342 nan 8.270 nan 0.000 0.430 257 K N -0.154 120.106 120.400 -0.233 0.000 2.001 257 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 257 K C 1.530 178.075 176.600 -0.091 0.000 1.048 257 K CA 1.176 57.334 56.287 -0.215 0.000 0.932 257 K CB -0.065 32.219 32.500 -0.360 0.000 0.715 257 K HN 0.067 nan 8.250 nan 0.000 0.437 258 F N 0.784 120.730 119.950 -0.007 0.000 2.250 258 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 258 F C 1.487 177.287 175.800 0.001 0.000 1.077 258 F CA 0.887 58.889 58.000 0.003 0.000 1.348 258 F CB -0.499 38.493 39.000 -0.013 0.000 1.040 258 F HN -0.012 nan 8.300 nan 0.000 0.509 259 L N -0.584 120.732 121.223 0.154 0.000 2.645 259 L HA -0.007 4.333 4.340 -0.000 0.000 0.235 259 L C 1.533 178.440 176.870 0.062 0.000 1.150 259 L CA 0.512 55.403 54.840 0.086 0.000 0.911 259 L CB -0.320 41.761 42.059 0.036 0.000 1.077 259 L HN 0.150 nan 8.230 nan 0.000 0.438 260 E N -1.188 119.054 120.200 0.069 0.000 2.447 260 E HA 0.013 4.362 4.350 -0.000 0.000 0.204 260 E C 0.970 177.618 176.600 0.080 0.000 0.977 260 E CA 0.109 56.541 56.400 0.055 0.000 0.950 260 E CB 0.681 30.400 29.700 0.032 0.000 0.975 260 E HN 0.369 nan 8.360 nan 0.000 0.496 261 T N -1.574 113.047 114.554 0.112 0.000 2.862 261 T HA 0.162 4.512 4.350 -0.000 0.000 0.276 261 T C 0.463 175.240 174.700 0.127 0.000 0.974 261 T CA -0.657 61.523 62.100 0.133 0.000 0.966 261 T CB 1.270 70.237 68.868 0.165 0.000 1.072 261 T HN -0.301 nan 8.240 nan 0.000 0.538 262 D N -0.024 120.474 120.400 0.163 0.000 2.340 262 D HA 0.294 4.934 4.640 -0.000 0.000 0.217 262 D C 0.264 176.618 176.300 0.090 0.000 1.081 262 D CA -0.077 54.032 54.000 0.181 0.000 0.842 262 D CB -0.251 40.700 40.800 0.252 0.000 0.934 262 D HN 0.551 nan 8.370 nan 0.000 0.511 263 I N 2.842 123.380 120.570 -0.053 0.000 2.533 263 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 263 I C -1.985 174.011 176.117 -0.201 0.000 1.109 263 I CA -1.574 59.487 61.300 -0.399 0.000 1.412 263 I CB 0.502 38.328 38.000 -0.289 0.000 1.396 263 I HN -0.280 nan 8.210 nan 0.000 0.543 264 P HA 0.083 nan 4.420 nan 0.000 0.267 264 P C -0.828 176.570 177.300 0.163 0.000 1.205 264 P CA 0.095 63.204 63.100 0.015 0.000 0.765 264 P CB 0.643 32.345 31.700 0.003 0.000 0.828 265 V N 5.027 125.059 119.914 0.197 0.000 2.623 265 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 265 V C -0.793 175.333 176.094 0.052 0.000 1.054 265 V CA -0.461 61.906 62.300 0.111 0.000 0.882 265 V CB 1.689 33.517 31.823 0.009 0.000 1.002 265 V HN 0.395 nan 8.190 nan 0.000 0.424 266 F N 3.583 123.274 119.950 -0.432 0.000 2.539 266 F HA 0.894 5.421 4.527 -0.000 0.000 0.318 266 F C 0.199 175.583 175.800 -0.693 0.000 1.135 266 F CA -0.688 56.858 58.000 -0.757 0.000 0.915 266 F CB 1.798 40.043 39.000 -1.258 0.000 1.176 266 F HN 0.606 nan 8.300 nan 0.000 0.440 267 G N 5.524 113.730 108.800 -0.991 0.000 2.511 267 G HA2 0.709 4.668 3.960 -0.000 0.000 0.318 267 G HA3 0.709 4.668 3.960 -0.000 0.000 0.318 267 G C -1.792 172.500 174.900 -1.013 0.000 1.210 267 G CA -0.854 43.620 45.100 -1.045 0.000 0.969 267 G HN 0.702 nan 8.290 nan 0.000 0.484 268 I N 0.394 120.487 120.570 -0.795 0.000 2.499 268 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 268 I C 0.721 176.568 176.117 -0.450 0.000 1.048 268 I CA -0.252 60.714 61.300 -0.557 0.000 1.062 268 I CB 1.561 39.328 38.000 -0.387 0.000 1.238 268 I HN 0.988 nan 8.210 nan 0.000 0.426 269 C N 4.401 123.420 119.300 -0.469 0.000 4.909 269 C HA -0.329 4.131 4.460 -0.000 0.000 0.274 269 C C 1.926 176.738 174.990 -0.295 0.000 2.031 269 C CA 1.444 60.210 59.018 -0.421 0.000 1.853 269 C CB -1.646 25.809 27.740 -0.476 0.000 3.229 269 C HN 0.891 nan 8.230 nan 0.000 0.654 270 L N 2.232 123.278 121.223 -0.293 0.000 1.989 270 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 270 L C 2.535 179.093 176.870 -0.519 0.000 1.071 270 L CA 3.543 58.159 54.840 -0.373 0.000 0.749 270 L CB -1.184 40.662 42.059 -0.355 0.000 0.890 270 L HN 0.934 nan 8.230 nan 0.000 0.431 271 G N -1.864 106.627 108.800 -0.515 0.000 2.469 271 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.220 271 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.220 271 G C 1.500 176.115 174.900 -0.476 0.000 1.136 271 G CA 1.309 46.083 45.100 -0.542 0.000 0.759 271 G HN 0.700 nan 8.290 nan 0.000 0.562 272 H N 0.099 118.867 119.070 -0.504 0.000 2.363 272 H HA 0.059 4.615 4.556 -0.000 0.000 0.301 272 H C 2.602 177.711 175.328 -0.365 0.000 1.074 272 H CA 1.899 57.691 56.048 -0.426 0.000 1.354 272 H CB -0.102 29.408 29.762 -0.421 0.000 1.397 272 H HN 0.414 nan 8.280 nan 0.000 0.516 273 Q N 0.131 119.676 119.800 -0.425 0.000 2.119 273 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 273 Q C 2.472 178.201 176.000 -0.452 0.000 0.972 273 Q CA 1.512 57.047 55.803 -0.447 0.000 0.847 273 Q CB 0.065 28.613 28.738 -0.317 0.000 0.903 273 Q HN 0.484 nan 8.270 nan 0.000 0.433 274 L N 0.199 121.127 121.223 -0.492 0.000 2.046 274 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 274 L C 2.331 178.970 176.870 -0.386 0.000 1.077 274 L CA 0.602 55.155 54.840 -0.478 0.000 0.747 274 L CB -0.518 41.164 42.059 -0.628 0.000 0.896 274 L HN 0.292 nan 8.230 nan 0.000 0.432 275 L N 0.325 121.318 121.223 -0.385 0.000 2.127 275 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 275 L C 2.457 179.162 176.870 -0.275 0.000 1.089 275 L CA 1.991 56.651 54.840 -0.299 0.000 0.757 275 L CB -0.629 41.261 42.059 -0.281 0.000 0.899 275 L HN 0.122 nan 8.230 nan 0.000 0.434 276 A N -0.777 121.834 122.820 -0.349 0.000 1.970 276 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 276 A C 2.200 179.649 177.584 -0.226 0.000 1.170 276 A CA 1.319 53.183 52.037 -0.288 0.000 0.645 276 A CB -0.636 18.149 19.000 -0.359 0.000 0.816 276 A HN 0.500 nan 8.150 nan 0.000 0.447 277 L N -0.797 120.275 121.223 -0.252 0.000 2.109 277 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 277 L C 3.045 179.805 176.870 -0.183 0.000 1.086 277 L CA 0.882 55.595 54.840 -0.213 0.000 0.760 277 L CB -0.461 41.451 42.059 -0.245 0.000 0.910 277 L HN 0.413 nan 8.230 nan 0.000 0.437 278 A N -0.502 122.200 122.820 -0.196 0.000 1.940 278 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 278 A C 2.348 179.859 177.584 -0.122 0.000 1.176 278 A CA 2.083 54.023 52.037 -0.162 0.000 0.631 278 A CB -0.503 18.400 19.000 -0.163 0.000 0.814 278 A HN 0.404 nan 8.150 nan 0.000 0.446 279 S N -1.633 113.996 115.700 -0.119 0.000 2.603 279 S HA 0.355 4.825 4.470 -0.000 0.000 0.220 279 S C 1.326 175.879 174.600 -0.078 0.000 0.967 279 S CA 0.821 58.971 58.200 -0.084 0.000 0.920 279 S CB 0.076 63.231 63.200 -0.074 0.000 0.773 279 S HN 1.669 nan 8.310 nan 0.000 0.529 280 G N 0.848 109.591 108.800 -0.095 0.000 2.144 280 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.218 280 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.218 280 G C 0.097 174.949 174.900 -0.081 0.000 0.988 280 G CA -0.143 44.908 45.100 -0.081 0.000 0.659 280 G HN 0.801 nan 8.290 nan 0.000 0.522 281 A N -0.723 122.036 122.820 -0.101 0.000 2.242 281 A HA 0.888 5.208 4.320 -0.000 0.000 0.304 281 A C 0.231 177.754 177.584 -0.102 0.000 1.100 281 A CA -0.138 51.842 52.037 -0.094 0.000 0.860 281 A CB 0.861 19.799 19.000 -0.103 0.000 1.168 281 A HN 0.247 nan 8.150 nan 0.000 0.503 282 K N 0.265 120.615 120.400 -0.084 0.000 2.156 282 K HA 0.600 4.920 4.320 -0.000 0.000 0.250 282 K C -0.001 176.552 176.600 -0.079 0.000 0.955 282 K CA -0.146 56.094 56.287 -0.078 0.000 0.855 282 K CB 1.598 34.066 32.500 -0.053 0.000 1.101 282 K HN 0.828 nan 8.250 nan 0.000 0.434 283 T N -1.753 112.757 114.554 -0.074 0.000 2.945 283 T HA 0.797 5.147 4.350 -0.000 0.000 0.286 283 T C -0.177 174.536 174.700 0.022 0.000 1.025 283 T CA -0.823 61.249 62.100 -0.046 0.000 1.039 283 T CB 1.046 69.861 68.868 -0.087 0.000 1.068 283 T HN 0.285 nan 8.240 nan 0.000 0.497 284 V N -1.320 118.640 119.914 0.076 0.000 3.078 284 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 284 V C -0.619 175.549 176.094 0.123 0.000 1.138 284 V CA -1.409 60.941 62.300 0.083 0.000 1.007 284 V CB 1.833 33.662 31.823 0.010 0.000 1.045 284 V HN 1.110 nan 8.190 nan 0.000 0.432 285 K N 2.720 123.134 120.400 0.022 0.000 2.248 285 K HA 0.592 4.911 4.320 -0.000 0.000 0.281 285 K C -0.192 176.244 176.600 -0.272 0.000 1.054 285 K CA -0.542 55.572 56.287 -0.289 0.000 0.903 285 K CB 0.987 33.282 32.500 -0.342 0.000 1.077 285 K HN 0.798 nan 8.250 nan 0.000 0.474 286 M N 3.412 122.797 119.600 -0.359 0.000 2.245 286 M HA 0.006 4.486 4.480 -0.000 0.000 0.330 286 M C 1.544 177.694 176.300 -0.250 0.000 1.098 286 M CA 0.310 55.428 55.300 -0.304 0.000 1.172 286 M CB 0.644 33.000 32.600 -0.407 0.000 1.467 286 M HN 0.629 nan 8.290 nan 0.000 0.454 287 K N 1.687 121.963 120.400 -0.208 0.000 2.020 287 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 287 K C 1.012 177.623 176.600 0.018 0.000 1.050 287 K CA 2.316 58.555 56.287 -0.081 0.000 0.929 287 K CB 0.048 32.542 32.500 -0.011 0.000 0.714 287 K HN 0.761 nan 8.250 nan 0.000 0.443 288 F N -2.988 116.926 119.950 -0.061 0.000 2.912 288 F HA 0.440 4.967 4.527 -0.000 0.000 0.357 288 F C 0.410 176.151 175.800 -0.099 0.000 1.003 288 F CA -0.015 57.960 58.000 -0.042 0.000 1.132 288 F CB 0.355 39.383 39.000 0.045 0.000 1.055 288 F HN 0.185 nan 8.300 nan 0.000 0.572 289 G N 1.177 109.679 108.800 -0.497 0.000 2.728 289 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.294 289 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.294 289 G C -1.291 173.228 174.900 -0.635 0.000 1.342 289 G CA -0.430 44.282 45.100 -0.647 0.000 0.866 289 G HN 0.781 nan 8.290 nan 0.000 0.534 290 H N 0.246 118.691 119.070 -1.042 0.000 2.762 290 H HA 0.557 5.113 4.556 -0.000 0.000 0.310 290 H C -0.798 174.065 175.328 -0.775 0.000 1.004 290 H CA -0.600 55.047 56.048 -0.669 0.000 1.267 290 H CB 1.067 30.489 29.762 -0.566 0.000 1.437 290 H HN 0.591 nan 8.280 nan 0.000 0.498 291 H N 2.245 121.355 119.070 0.066 0.000 2.991 291 H HA 0.554 5.110 4.556 -0.000 0.000 0.304 291 H C 0.088 175.502 175.328 0.143 0.000 1.040 291 H CA -0.584 55.510 56.048 0.076 0.000 1.410 291 H CB 1.696 31.478 29.762 0.033 0.000 1.529 291 H HN 0.912 nan 8.280 nan 0.000 0.509 292 G N 0.156 109.106 108.800 0.250 0.000 2.342 292 G HA2 0.416 4.376 3.960 -0.000 0.000 0.297 292 G HA3 0.416 4.376 3.960 -0.000 0.000 0.297 292 G C -0.290 174.727 174.900 0.196 0.000 1.313 292 G CA -0.281 44.964 45.100 0.241 0.000 0.830 292 G HN 0.597 nan 8.290 nan 0.000 0.506 293 G N -0.626 108.279 108.800 0.174 0.000 3.969 293 G HA2 0.396 4.356 3.960 -0.000 0.000 0.291 293 G HA3 0.396 4.356 3.960 -0.000 0.000 0.291 293 G C 0.363 175.339 174.900 0.125 0.000 1.016 293 G CA 0.656 45.838 45.100 0.136 0.000 0.819 293 G HN 1.027 nan 8.290 nan 0.000 0.493 294 N N -1.205 117.589 118.700 0.156 0.000 2.184 294 N HA 0.075 4.815 4.740 -0.000 0.000 0.234 294 N C -0.429 175.101 175.510 0.034 0.000 1.282 294 N CA -0.630 52.490 53.050 0.117 0.000 0.877 294 N CB -0.619 37.964 38.487 0.161 0.000 1.184 294 N HN 0.310 nan 8.380 nan 0.000 0.510 295 H N 2.729 121.746 119.070 -0.088 0.000 2.878 295 H HA 0.240 4.796 4.556 -0.000 0.000 0.290 295 H C -2.178 172.909 175.328 -0.402 0.000 1.065 295 H CA -1.391 54.414 56.048 -0.404 0.000 1.477 295 H CB 0.970 30.604 29.762 -0.213 0.000 1.484 295 H HN 0.100 nan 8.280 nan 0.000 0.504 296 P HA 0.005 nan 4.420 nan 0.000 0.276 296 P C -0.956 176.302 177.300 -0.071 0.000 1.264 296 P CA -0.065 62.879 63.100 -0.261 0.000 0.769 296 P CB 1.180 32.654 31.700 -0.377 0.000 0.840 297 V N 5.117 125.060 119.914 0.049 0.000 2.409 297 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 297 V C 0.542 176.725 176.094 0.148 0.000 1.020 297 V CA -0.711 61.663 62.300 0.124 0.000 0.848 297 V CB 1.789 33.730 31.823 0.197 0.000 0.990 297 V HN 0.447 nan 8.190 nan 0.000 0.430 298 K N 3.256 123.727 120.400 0.119 0.000 2.205 298 K HA 0.264 4.584 4.320 -0.000 0.000 0.279 298 K C -0.432 176.207 176.600 0.065 0.000 1.027 298 K CA -0.548 55.789 56.287 0.085 0.000 0.932 298 K CB 0.965 33.488 32.500 0.039 0.000 1.032 298 K HN 0.691 nan 8.250 nan 0.000 0.466 299 D N 4.687 125.077 120.400 -0.016 0.000 2.393 299 D HA 0.005 4.645 4.640 -0.000 0.000 0.232 299 D C 1.164 177.355 176.300 -0.182 0.000 1.192 299 D CA -0.427 53.413 54.000 -0.266 0.000 0.882 299 D CB 1.157 41.852 40.800 -0.176 0.000 1.038 299 D HN 0.403 nan 8.370 nan 0.000 0.499 300 V N 1.892 121.691 119.914 -0.191 0.000 2.594 300 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 300 V C 1.870 177.907 176.094 -0.095 0.000 1.069 300 V CA 1.217 63.456 62.300 -0.100 0.000 1.082 300 V CB -0.640 31.142 31.823 -0.067 0.000 0.680 300 V HN 0.364 nan 8.190 nan 0.000 0.469 301 E N 1.001 121.120 120.200 -0.134 0.000 2.006 301 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 301 E C 2.238 178.788 176.600 -0.083 0.000 0.993 301 E CA 1.720 58.056 56.400 -0.107 0.000 0.808 301 E CB -0.158 29.463 29.700 -0.133 0.000 0.764 301 E HN 0.612 nan 8.360 nan 0.000 0.449 302 K N 0.171 120.517 120.400 -0.090 0.000 2.418 302 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 302 K C 0.295 176.869 176.600 -0.043 0.000 1.035 302 K CA 0.427 56.679 56.287 -0.059 0.000 1.003 302 K CB 0.096 32.563 32.500 -0.055 0.000 0.793 302 K HN 0.047 nan 8.250 nan 0.000 0.494 303 N N 0.435 119.106 118.700 -0.048 0.000 2.756 303 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 303 N C -1.140 174.361 175.510 -0.015 0.000 1.062 303 N CA 0.752 53.785 53.050 -0.028 0.000 0.696 303 N CB -1.226 37.249 38.487 -0.020 0.000 0.946 303 N HN 0.135 nan 8.380 nan 0.000 0.548 304 V N -2.962 116.943 119.914 -0.014 0.000 2.914 304 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 304 V C 0.332 176.438 176.094 0.020 0.000 1.084 304 V CA -0.913 61.389 62.300 0.003 0.000 0.963 304 V CB 2.358 34.183 31.823 0.004 0.000 1.025 304 V HN -0.045 nan 8.190 nan 0.000 0.432 305 V N 4.996 124.925 119.914 0.026 0.000 2.547 305 V HA 0.645 4.765 4.120 -0.000 0.000 0.299 305 V C 0.195 176.316 176.094 0.045 0.000 1.040 305 V CA -0.418 61.903 62.300 0.036 0.000 0.913 305 V CB 1.529 33.363 31.823 0.018 0.000 0.992 305 V HN 1.074 nan 8.190 nan 0.000 0.449 306 M N 4.311 123.951 119.600 0.066 0.000 2.464 306 M HA 0.694 5.174 4.480 -0.000 0.000 0.308 306 M C -1.477 174.862 176.300 0.065 0.000 1.127 306 M CA -0.703 54.639 55.300 0.070 0.000 0.913 306 M CB 2.376 35.022 32.600 0.077 0.000 1.689 306 M HN 0.203 nan 8.290 nan 0.000 0.445 307 I N 3.119 123.723 120.570 0.057 0.000 2.321 307 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 307 I C 0.317 176.489 176.117 0.092 0.000 0.998 307 I CA 0.033 61.361 61.300 0.046 0.000 1.227 307 I CB 1.338 39.356 38.000 0.031 0.000 1.368 307 I HN 0.967 nan 8.210 nan 0.000 0.466 308 T N 2.459 117.079 114.554 0.109 0.000 2.926 308 T HA 0.840 5.190 4.350 -0.000 0.000 0.289 308 T C -0.301 174.489 174.700 0.150 0.000 1.054 308 T CA -0.908 61.285 62.100 0.155 0.000 1.015 308 T CB 2.248 71.233 68.868 0.193 0.000 1.167 308 T HN 0.621 nan 8.240 nan 0.000 0.526 309 A N 1.676 124.599 122.820 0.173 0.000 2.274 309 A HA 0.685 5.005 4.320 -0.000 0.000 0.309 309 A C -0.184 177.503 177.584 0.173 0.000 1.226 309 A CA -0.660 51.469 52.037 0.153 0.000 0.853 309 A CB 0.501 19.584 19.000 0.138 0.000 1.146 309 A HN 0.683 nan 8.150 nan 0.000 0.518 310 Q N 1.053 120.939 119.800 0.144 0.000 2.413 310 Q HA 0.472 4.812 4.340 -0.000 0.000 0.276 310 Q C -1.301 174.784 176.000 0.141 0.000 1.099 310 Q CA -0.620 55.287 55.803 0.173 0.000 0.814 310 Q CB 2.246 31.020 28.738 0.060 0.000 1.379 310 Q HN 0.773 nan 8.270 nan 0.000 0.436 311 N N 1.323 120.143 118.700 0.201 0.000 2.884 311 N HA 0.103 4.843 4.740 -0.000 0.000 0.211 311 N C -2.142 173.436 175.510 0.113 0.000 1.442 311 N CA -0.177 52.931 53.050 0.097 0.000 0.757 311 N CB 0.125 38.579 38.487 -0.055 0.000 1.461 311 N HN 0.741 nan 8.380 nan 0.000 0.557 312 H N -2.118 116.835 119.070 -0.195 0.000 3.038 312 H HA 0.644 5.200 4.556 -0.000 0.000 0.362 312 H C 0.308 175.490 175.328 -0.244 0.000 1.167 312 H CA -1.009 54.950 56.048 -0.149 0.000 1.197 312 H CB 1.363 31.027 29.762 -0.164 0.000 1.840 312 H HN 0.074 nan 8.280 nan 0.000 0.540 313 G N 1.202 109.962 108.800 -0.066 0.000 3.192 313 G HA2 0.271 4.230 3.960 -0.000 0.000 0.239 313 G HA3 0.271 4.230 3.960 -0.000 0.000 0.239 313 G C -0.885 173.754 174.900 -0.435 0.000 1.084 313 G CA -0.008 44.935 45.100 -0.263 0.000 0.784 313 G HN 0.345 nan 8.290 nan 0.000 0.540 314 F N -0.085 119.842 119.950 -0.037 0.000 2.593 314 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 314 F C 0.208 175.995 175.800 -0.021 0.000 1.060 314 F CA -1.023 56.947 58.000 -0.050 0.000 0.940 314 F CB 2.427 41.386 39.000 -0.068 0.000 1.268 314 F HN 0.085 nan 8.300 nan 0.000 0.475 315 A N 0.466 123.366 122.820 0.134 0.000 2.594 315 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 315 A C -1.829 175.753 177.584 -0.004 0.000 1.105 315 A CA -0.778 51.273 52.037 0.023 0.000 0.694 315 A CB 1.247 20.230 19.000 -0.028 0.000 1.291 315 A HN 0.453 nan 8.150 nan 0.000 0.410 316 V N 1.919 121.815 119.914 -0.030 0.000 2.461 316 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 316 V C -0.033 176.042 176.094 -0.032 0.000 1.047 316 V CA -0.138 62.127 62.300 -0.058 0.000 0.955 316 V CB 1.167 32.928 31.823 -0.103 0.000 0.988 316 V HN 0.880 nan 8.190 nan 0.000 0.471 317 D N 3.272 123.651 120.400 -0.035 0.000 2.348 317 D HA 0.077 4.717 4.640 -0.000 0.000 0.253 317 D C 1.206 177.495 176.300 -0.019 0.000 1.161 317 D CA -0.146 53.841 54.000 -0.022 0.000 0.876 317 D CB 1.338 42.125 40.800 -0.023 0.000 1.160 317 D HN 0.795 nan 8.370 nan 0.000 0.459 318 E N 3.091 123.287 120.200 -0.006 0.000 2.216 318 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 318 E C 1.473 178.071 176.600 -0.003 0.000 0.988 318 E CA 0.769 57.169 56.400 -0.000 0.000 0.834 318 E CB -0.077 29.631 29.700 0.014 0.000 0.772 318 E HN 0.332 nan 8.360 nan 0.000 0.479 319 A N 1.246 124.063 122.820 -0.004 0.000 2.216 319 A HA -0.066 4.253 4.320 -0.000 0.000 0.214 319 A C 2.144 179.721 177.584 -0.011 0.000 1.160 319 A CA 1.387 53.421 52.037 -0.005 0.000 0.725 319 A CB -0.705 18.292 19.000 -0.004 0.000 0.784 319 A HN 0.426 nan 8.150 nan 0.000 0.472 320 T N -3.155 111.389 114.554 -0.017 0.000 3.174 320 T HA 0.448 4.798 4.350 -0.000 0.000 0.269 320 T C 0.054 174.737 174.700 -0.029 0.000 1.017 320 T CA -0.474 61.611 62.100 -0.025 0.000 0.899 320 T CB -0.417 68.432 68.868 -0.033 0.000 1.077 320 T HN -0.026 nan 8.240 nan 0.000 0.552 321 L N 3.782 124.992 121.223 -0.022 0.000 2.426 321 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 321 L C -2.034 174.825 176.870 -0.018 0.000 1.169 321 L CA -1.968 52.859 54.840 -0.022 0.000 0.836 321 L CB 0.394 42.447 42.059 -0.009 0.000 1.112 321 L HN 0.154 nan 8.230 nan 0.000 0.465 322 P HA 0.216 nan 4.420 nan 0.000 0.282 322 P C -0.254 177.043 177.300 -0.005 0.000 1.249 322 P CA -0.560 62.530 63.100 -0.016 0.000 0.806 322 P CB 0.976 32.662 31.700 -0.023 0.000 0.984 323 A N 3.033 125.852 122.820 -0.001 0.000 2.234 323 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 323 A C 1.553 179.145 177.584 0.013 0.000 1.167 323 A CA 1.574 53.614 52.037 0.005 0.000 0.698 323 A CB -1.436 17.566 19.000 0.004 0.000 0.779 323 A HN 0.805 nan 8.150 nan 0.000 0.475 324 N N -1.362 117.346 118.700 0.014 0.000 2.467 324 N HA 0.162 4.902 4.740 -0.000 0.000 0.184 324 N C 0.100 175.637 175.510 0.045 0.000 1.106 324 N CA -0.067 53.000 53.050 0.027 0.000 0.892 324 N CB -0.005 38.496 38.487 0.023 0.000 0.969 324 N HN 0.379 nan 8.380 nan 0.000 0.454 325 L N 2.248 123.492 121.223 0.034 0.000 2.294 325 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 325 L C -0.190 176.715 176.870 0.057 0.000 1.015 325 L CA -0.976 53.893 54.840 0.049 0.000 0.831 325 L CB 1.258 43.325 42.059 0.013 0.000 1.217 325 L HN 0.293 nan 8.230 nan 0.000 0.420 326 R N 3.468 124.024 120.500 0.092 0.000 2.428 326 R HA 0.490 4.830 4.340 -0.000 0.000 0.294 326 R C -1.133 175.227 176.300 0.100 0.000 1.000 326 R CA -0.688 55.458 56.100 0.076 0.000 0.960 326 R CB 1.645 31.978 30.300 0.055 0.000 1.076 326 R HN 0.279 nan 8.270 nan 0.000 0.475 327 V N 4.232 124.188 119.914 0.071 0.000 2.421 327 V HA -0.013 4.107 4.120 -0.000 0.000 0.271 327 V C 1.469 177.606 176.094 0.071 0.000 1.031 327 V CA 0.676 63.025 62.300 0.081 0.000 1.032 327 V CB 0.732 32.585 31.823 0.050 0.000 1.009 327 V HN 1.094 nan 8.190 nan 0.000 0.477 328 T N 1.491 116.121 114.554 0.126 0.000 3.042 328 T HA 0.158 4.507 4.350 -0.000 0.000 0.245 328 T C 0.532 175.146 174.700 -0.143 0.000 1.029 328 T CA 0.297 62.421 62.100 0.040 0.000 1.120 328 T CB 0.136 69.139 68.868 0.225 0.000 0.917 328 T HN 0.629 nan 8.240 nan 0.000 0.467 329 H N -0.109 119.026 119.070 0.109 0.000 2.865 329 H HA 0.851 5.406 4.556 -0.000 0.000 0.372 329 H C -0.915 174.448 175.328 0.059 0.000 1.173 329 H CA -0.840 55.273 56.048 0.109 0.000 1.147 329 H CB 1.888 31.783 29.762 0.221 0.000 1.805 329 H HN 0.101 nan 8.280 nan 0.000 0.553 330 K N 0.226 120.730 120.400 0.174 0.000 2.532 330 K HA 0.431 4.751 4.320 -0.000 0.000 0.265 330 K C -0.897 175.764 176.600 0.102 0.000 0.948 330 K CA -0.882 55.467 56.287 0.103 0.000 0.842 330 K CB 2.800 35.345 32.500 0.076 0.000 1.392 330 K HN 0.552 nan 8.250 nan 0.000 0.436 331 S N 2.002 117.766 115.700 0.107 0.000 2.523 331 S HA 0.146 4.616 4.470 -0.000 0.000 0.275 331 S C 0.731 175.406 174.600 0.126 0.000 1.281 331 S CA -0.498 57.792 58.200 0.149 0.000 1.050 331 S CB 0.462 63.834 63.200 0.287 0.000 0.937 331 S HN 0.512 nan 8.310 nan 0.000 0.492 332 L N 4.984 126.239 121.223 0.053 0.000 2.492 332 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 332 L C 1.376 178.305 176.870 0.098 0.000 1.132 332 L CA 1.065 55.922 54.840 0.027 0.000 0.850 332 L CB -1.001 41.041 42.059 -0.030 0.000 0.966 332 L HN 0.710 nan 8.230 nan 0.000 0.454 333 F N 0.319 120.231 119.950 -0.063 0.000 2.179 333 F HA -0.058 4.469 4.527 -0.000 0.000 0.292 333 F C 2.039 177.829 175.800 -0.016 0.000 1.089 333 F CA 1.285 59.206 58.000 -0.132 0.000 1.295 333 F CB -0.421 38.339 39.000 -0.400 0.000 1.041 333 F HN 0.344 nan 8.300 nan 0.000 0.487 334 D N -3.016 117.547 120.400 0.271 0.000 2.500 334 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 334 D C 1.613 178.003 176.300 0.150 0.000 1.140 334 D CA 0.880 54.998 54.000 0.195 0.000 0.830 334 D CB 0.143 41.068 40.800 0.209 0.000 1.055 334 D HN 0.297 nan 8.370 nan 0.000 0.512 335 G N 0.564 109.454 108.800 0.151 0.000 2.176 335 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 335 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 335 G C 0.518 175.478 174.900 0.100 0.000 0.979 335 G CA 0.486 45.650 45.100 0.107 0.000 0.641 335 G HN 0.854 nan 8.290 nan 0.000 0.530 336 T N -0.895 113.743 114.554 0.139 0.000 2.898 336 T HA 0.576 4.926 4.350 -0.000 0.000 0.301 336 T C 0.612 175.358 174.700 0.078 0.000 1.049 336 T CA -0.196 61.970 62.100 0.110 0.000 1.095 336 T CB 2.044 70.993 68.868 0.134 0.000 0.976 336 T HN 1.025 nan 8.240 nan 0.000 0.539 337 L N 2.388 123.632 121.223 0.035 0.000 2.416 337 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 337 L C 1.039 177.868 176.870 -0.067 0.000 1.161 337 L CA 0.597 55.449 54.840 0.020 0.000 0.845 337 L CB 0.470 42.552 42.059 0.039 0.000 1.119 337 L HN 0.739 nan 8.230 nan 0.000 0.464 338 Q N 3.600 123.349 119.800 -0.084 0.000 2.179 338 Q HA 0.394 4.734 4.340 -0.000 0.000 0.244 338 Q C 0.054 175.820 176.000 -0.390 0.000 0.808 338 Q CA 0.452 56.037 55.803 -0.363 0.000 0.955 338 Q CB 1.576 30.137 28.738 -0.295 0.000 1.141 338 Q HN 0.810 nan 8.270 nan 0.000 0.485 339 G N 1.336 110.162 108.800 0.045 0.000 2.742 339 G HA2 0.649 4.609 3.960 -0.000 0.000 0.296 339 G HA3 0.649 4.609 3.960 -0.000 0.000 0.296 339 G C -1.210 173.883 174.900 0.323 0.000 1.436 339 G CA -0.567 44.687 45.100 0.255 0.000 0.928 339 G HN 0.090 nan 8.290 nan 0.000 0.520 340 I N -1.401 119.371 120.570 0.337 0.000 2.918 340 I HA 0.690 4.860 4.170 -0.000 0.000 0.301 340 I C -1.590 174.688 176.117 0.268 0.000 1.312 340 I CA -1.116 60.332 61.300 0.247 0.000 1.007 340 I CB 2.898 40.976 38.000 0.130 0.000 1.281 340 I HN 0.542 nan 8.210 nan 0.000 0.440 341 H N 3.426 122.597 119.070 0.169 0.000 2.759 341 H HA 0.498 5.054 4.556 -0.000 0.000 0.354 341 H C -1.071 174.326 175.328 0.116 0.000 1.074 341 H CA -0.772 55.387 56.048 0.185 0.000 1.226 341 H CB 2.436 32.288 29.762 0.150 0.000 1.648 341 H HN 0.537 nan 8.280 nan 0.000 0.529 342 R N 2.125 122.816 120.500 0.319 0.000 2.370 342 R HA 0.024 4.364 4.340 -0.000 0.000 0.309 342 R C 1.327 177.804 176.300 0.296 0.000 1.059 342 R CA 0.290 56.531 56.100 0.236 0.000 0.981 342 R CB 0.531 30.923 30.300 0.154 0.000 0.972 342 R HN 0.799 nan 8.270 nan 0.000 0.437 343 T N -1.449 113.198 114.554 0.154 0.000 2.915 343 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 343 T C 0.926 175.673 174.700 0.078 0.000 1.071 343 T CA 1.479 63.632 62.100 0.088 0.000 1.132 343 T CB 0.044 68.942 68.868 0.050 0.000 0.878 343 T HN 0.565 nan 8.240 nan 0.000 0.479 344 D N 0.050 120.503 120.400 0.088 0.000 2.388 344 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 344 D C 0.853 177.211 176.300 0.096 0.000 1.035 344 D CA 0.232 54.276 54.000 0.074 0.000 0.875 344 D CB 0.139 40.972 40.800 0.055 0.000 0.984 344 D HN 0.298 nan 8.370 nan 0.000 0.508 345 K N 0.106 120.585 120.400 0.131 0.000 2.378 345 K HA 0.380 4.699 4.320 -0.000 0.000 0.244 345 K C -2.604 174.119 176.600 0.204 0.000 1.039 345 K CA -1.947 54.423 56.287 0.138 0.000 0.863 345 K CB 1.754 34.319 32.500 0.108 0.000 1.326 345 K HN -0.205 nan 8.250 nan 0.000 0.460 346 P HA 0.177 nan 4.420 nan 0.000 0.218 346 P C -1.232 176.178 177.300 0.183 0.000 1.793 346 P CA -0.035 63.185 63.100 0.199 0.000 0.941 346 P CB -0.209 31.565 31.700 0.123 0.000 1.919 347 A N 2.120 125.025 122.820 0.142 0.000 2.385 347 A HA 0.699 5.018 4.320 -0.000 0.000 0.290 347 A C -0.945 176.573 177.584 -0.110 0.000 1.094 347 A CA -0.553 51.521 52.037 0.062 0.000 0.729 347 A CB 0.987 20.017 19.000 0.050 0.000 1.194 347 A HN 0.240 nan 8.150 nan 0.000 0.442 348 F N 1.082 120.850 119.950 -0.304 0.000 2.599 348 F HA 0.905 5.432 4.527 -0.000 0.000 0.311 348 F C -0.300 175.553 175.800 0.088 0.000 1.076 348 F CA -0.986 56.851 58.000 -0.272 0.000 0.937 348 F CB 1.667 40.431 39.000 -0.394 0.000 1.282 348 F HN 0.758 nan 8.300 nan 0.000 0.460 349 S N 2.208 117.922 115.700 0.022 0.000 2.570 349 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 349 S C -2.028 172.679 174.600 0.179 0.000 1.149 349 S CA -0.651 57.523 58.200 -0.043 0.000 0.837 349 S CB 2.013 65.158 63.200 -0.091 0.000 1.124 349 S HN 1.036 nan 8.310 nan 0.000 0.465 350 F N 1.462 121.256 119.950 -0.261 0.000 2.556 350 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 350 F C 0.980 176.305 175.800 -0.791 0.000 1.106 350 F CA -0.864 56.852 58.000 -0.473 0.000 0.911 350 F CB 2.495 41.291 39.000 -0.340 0.000 1.190 350 F HN 0.791 nan 8.300 nan 0.000 0.448 351 Q N 3.499 122.350 119.800 -1.582 0.000 2.083 351 Q HA 0.193 4.533 4.340 -0.000 0.000 0.198 351 Q C 1.130 176.465 176.000 -1.108 0.000 0.969 351 Q CA 1.614 56.578 55.803 -1.398 0.000 0.838 351 Q CB -0.443 27.544 28.738 -1.252 0.000 0.900 351 Q HN 0.889 nan 8.270 nan 0.000 0.436 352 G N -0.912 107.054 108.800 -1.389 0.000 2.489 352 G HA2 0.106 4.066 3.960 -0.000 0.000 0.271 352 G HA3 0.106 4.066 3.960 -0.000 0.000 0.271 352 G C -0.808 173.945 174.900 -0.246 0.000 1.427 352 G CA -0.450 44.271 45.100 -0.632 0.000 1.057 352 G HN 0.443 nan 8.290 nan 0.000 0.532 353 H N 0.311 119.441 119.070 0.101 0.000 2.792 353 H HA 0.207 4.763 4.556 -0.000 0.000 0.298 353 H C -1.648 173.802 175.328 0.203 0.000 1.042 353 H CA -1.334 54.799 56.048 0.140 0.000 1.300 353 H CB 2.312 32.127 29.762 0.087 0.000 1.431 353 H HN 0.179 nan 8.280 nan 0.000 0.496 354 P HA -0.180 nan 4.420 nan 0.000 0.218 354 P C 1.550 179.069 177.300 0.364 0.000 1.149 354 P CA 1.074 64.255 63.100 0.135 0.000 0.817 354 P CB 0.418 31.946 31.700 -0.286 0.000 0.785 355 E N -0.147 120.306 120.200 0.422 0.000 2.481 355 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 355 E C 1.083 177.801 176.600 0.197 0.000 1.047 355 E CA 0.842 57.449 56.400 0.345 0.000 0.867 355 E CB -0.802 29.076 29.700 0.297 0.000 0.858 355 E HN 0.051 nan 8.360 nan 0.000 0.513 356 A N 1.139 124.097 122.820 0.230 0.000 5.318 356 A HA -0.358 3.962 4.320 -0.000 0.000 0.329 356 A C 0.915 178.566 177.584 0.111 0.000 1.789 356 A CA 2.452 54.600 52.037 0.186 0.000 0.711 356 A CB -1.954 17.181 19.000 0.225 0.000 1.398 356 A HN 0.968 nan 8.150 nan 0.000 0.392 357 S N -0.449 115.304 115.700 0.088 0.000 3.530 357 S HA -0.039 4.431 4.470 -0.000 0.000 0.472 357 S C -1.734 172.868 174.600 0.003 0.000 0.818 357 S CA 0.924 59.142 58.200 0.031 0.000 1.367 357 S CB -0.880 62.332 63.200 0.020 0.000 0.912 357 S HN 1.085 nan 8.310 nan 0.000 0.672 358 P HA 0.780 nan 4.420 nan 0.000 0.284 358 P C 0.632 177.965 177.300 0.056 0.000 1.287 358 P CA 0.687 63.792 63.100 0.009 0.000 0.824 358 P CB 1.093 32.779 31.700 -0.023 0.000 1.180 359 G N -0.823 108.016 108.800 0.065 0.000 2.408 359 G HA2 0.022 3.982 3.960 -0.000 0.000 0.682 359 G HA3 0.022 3.982 3.960 -0.000 0.000 0.682 359 G C -3.183 171.790 174.900 0.123 0.000 1.303 359 G CA -0.946 44.205 45.100 0.085 0.000 0.966 359 G HN 0.491 nan 8.290 nan 0.000 0.560 360 P HA 0.246 nan 4.420 nan 0.000 0.264 360 P C 0.343 177.790 177.300 0.244 0.000 1.193 360 P CA 0.174 63.325 63.100 0.085 0.000 0.763 360 P CB -0.014 31.730 31.700 0.074 0.000 0.810 361 H N 0.483 119.599 119.070 0.076 0.000 2.553 361 H HA -0.047 4.509 4.556 -0.000 0.000 0.269 361 H C 0.711 176.088 175.328 0.081 0.000 1.011 361 H CA -0.182 55.919 56.048 0.089 0.000 1.150 361 H CB 0.085 29.897 29.762 0.084 0.000 1.339 361 H HN 0.443 nan 8.280 nan 0.000 0.604 362 D N 1.391 121.907 120.400 0.194 0.000 2.158 362 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 362 D C 2.052 178.397 176.300 0.075 0.000 0.995 362 D CA 1.287 55.357 54.000 0.117 0.000 0.846 362 D CB -0.044 40.809 40.800 0.088 0.000 0.941 362 D HN 0.455 nan 8.370 nan 0.000 0.456 363 A N -0.019 122.838 122.820 0.062 0.000 2.275 363 A HA 0.410 4.730 4.320 -0.000 0.000 0.212 363 A C 2.109 179.654 177.584 -0.065 0.000 1.201 363 A CA 0.895 52.879 52.037 -0.089 0.000 0.843 363 A CB -0.190 18.713 19.000 -0.161 0.000 0.873 363 A HN 0.155 nan 8.150 nan 0.000 0.492 364 A N 1.668 124.543 122.820 0.091 0.000 1.958 364 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 364 A C 0.072 177.774 177.584 0.197 0.000 1.178 364 A CA 1.944 54.107 52.037 0.210 0.000 0.642 364 A CB -1.563 17.542 19.000 0.174 0.000 0.816 364 A HN 0.460 nan 8.150 nan 0.000 0.453 365 P HA -0.130 nan 4.420 nan 0.000 0.224 365 P C 1.169 178.490 177.300 0.034 0.000 1.142 365 P CA 0.690 63.831 63.100 0.068 0.000 0.778 365 P CB -0.182 31.536 31.700 0.029 0.000 0.764 366 L N -2.033 119.151 121.223 -0.065 0.000 2.083 366 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 366 L C 2.285 179.098 176.870 -0.095 0.000 1.083 366 L CA 1.666 56.425 54.840 -0.134 0.000 0.752 366 L CB -1.276 40.585 42.059 -0.330 0.000 0.899 366 L HN -0.121 nan 8.230 nan 0.000 0.433 367 F N -0.129 119.832 119.950 0.019 0.000 2.333 367 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 367 F C 2.165 178.004 175.800 0.065 0.000 1.083 367 F CA 0.964 58.989 58.000 0.042 0.000 1.395 367 F CB -0.614 38.450 39.000 0.106 0.000 1.056 367 F HN 0.168 nan 8.300 nan 0.000 0.529 368 D N -1.333 119.199 120.400 0.220 0.000 2.144 368 D HA -0.208 4.432 4.640 -0.000 0.000 0.200 368 D C 1.980 178.308 176.300 0.045 0.000 0.978 368 D CA 1.424 55.494 54.000 0.116 0.000 0.833 368 D CB -0.632 40.220 40.800 0.086 0.000 0.961 368 D HN 0.354 nan 8.370 nan 0.000 0.470 369 H N -0.668 118.339 119.070 -0.105 0.000 2.491 369 H HA -0.091 4.464 4.556 -0.000 0.000 0.290 369 H C 1.686 176.877 175.328 -0.228 0.000 1.050 369 H CA 0.900 56.773 56.048 -0.291 0.000 1.309 369 H CB -0.159 29.225 29.762 -0.629 0.000 1.392 369 H HN 0.023 nan 8.280 nan 0.000 0.554 370 F N 0.645 120.474 119.950 -0.201 0.000 2.118 370 F HA -0.060 4.467 4.527 -0.000 0.000 0.293 370 F C 1.996 177.709 175.800 -0.146 0.000 1.102 370 F CA 0.954 58.934 58.000 -0.034 0.000 1.247 370 F CB -0.678 38.314 39.000 -0.013 0.000 1.017 370 F HN 0.142 nan 8.300 nan 0.000 0.475 371 I N 1.140 121.581 120.570 -0.214 0.000 2.264 371 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 371 I C 2.433 178.320 176.117 -0.383 0.000 1.111 371 I CA 2.051 63.095 61.300 -0.427 0.000 1.382 371 I CB -1.254 36.628 38.000 -0.197 0.000 1.060 371 I HN 0.408 nan 8.210 nan 0.000 0.418 372 E N 1.583 121.625 120.200 -0.264 0.000 2.150 372 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 372 E C 2.308 178.758 176.600 -0.251 0.000 0.985 372 E CA 0.924 57.185 56.400 -0.231 0.000 0.814 372 E CB -0.148 29.448 29.700 -0.175 0.000 0.752 372 E HN 0.487 nan 8.360 nan 0.000 0.466 373 L N 0.490 121.529 121.223 -0.307 0.000 2.109 373 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 373 L C 2.575 179.351 176.870 -0.157 0.000 1.086 373 L CA 0.636 55.350 54.840 -0.210 0.000 0.760 373 L CB -0.266 41.697 42.059 -0.160 0.000 0.910 373 L HN 0.188 nan 8.230 nan 0.000 0.437 374 I N -0.051 120.337 120.570 -0.304 0.000 2.179 374 I HA -0.294 3.875 4.170 -0.000 0.000 0.242 374 I C 2.524 178.509 176.117 -0.219 0.000 1.088 374 I CA 1.389 62.481 61.300 -0.347 0.000 1.357 374 I CB -0.143 37.426 38.000 -0.718 0.000 1.051 374 I HN 0.243 nan 8.210 nan 0.000 0.409 375 E N 0.135 120.157 120.200 -0.298 0.000 2.118 375 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 375 E C 2.228 178.801 176.600 -0.045 0.000 0.992 375 E CA 1.151 57.458 56.400 -0.156 0.000 0.804 375 E CB 0.015 29.634 29.700 -0.135 0.000 0.741 375 E HN 0.416 nan 8.360 nan 0.000 0.458 376 Q N -0.558 119.215 119.800 -0.045 0.000 1.993 376 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 376 Q C 2.038 178.061 176.000 0.039 0.000 0.984 376 Q CA 1.687 57.486 55.803 -0.006 0.000 0.837 376 Q CB -0.277 28.457 28.738 -0.006 0.000 0.902 376 Q HN 0.365 nan 8.270 nan 0.000 0.423 377 Y N 1.278 121.537 120.300 -0.067 0.000 2.069 377 Y HA -0.295 4.255 4.550 -0.000 0.000 0.278 377 Y C 2.177 178.064 175.900 -0.021 0.000 1.175 377 Y CA 2.054 60.131 58.100 -0.038 0.000 1.134 377 Y CB -0.100 38.330 38.460 -0.050 0.000 0.965 377 Y HN 0.038 nan 8.280 nan 0.000 0.498 378 R N -0.179 120.318 120.500 -0.005 0.000 2.115 378 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 378 R C 2.340 178.599 176.300 -0.067 0.000 1.100 378 R CA 1.186 57.251 56.100 -0.058 0.000 0.980 378 R CB -0.280 30.056 30.300 0.061 0.000 0.875 378 R HN 0.263 nan 8.270 nan 0.000 0.445 379 K N 0.370 120.748 120.400 -0.036 0.000 2.113 379 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 379 K C 0.188 176.754 176.600 -0.057 0.000 1.047 379 K CA 1.266 57.536 56.287 -0.029 0.000 0.928 379 K CB 0.178 32.666 32.500 -0.019 0.000 0.716 379 K HN 0.043 nan 8.250 nan 0.000 0.446 380 T N 0.000 114.497 114.554 -0.095 0.000 3.816 380 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 380 T CA 0.000 62.028 62.100 -0.119 0.000 1.349 380 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658